REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f48_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSLFKQERQK YIPKLPNILK KDFNNISLVY GENTEAIQDR QALKEFFKNT DATA SEQUENCE YGLPIISFTE GESSLSFSKA LNIGIILSGG PAPGGHNVIS GVFDAIKKFN DATA SEQUENCE PNSKLFGFKG GPLGLLENDK IELTESLINS YRNTGGFDIV SSGRTKIETE DATA SEQUENCE EHYNKALFVA KENNLNAIII IGGDDSNTNA AILAEYFKKN GENIQVIGVP DATA SEQUENCE KTIDADLRND HIEISFGFDS ATKIYSELIG NLCRDAMSTK KYWHFVKLMG DATA SEQUENCE RSASHVALEC ALKTHPNICI VSEEVLAKKK TLSEIIDEMV SVILKRSLNG DATA SEQUENCE DNFGVVIVPE GLIEFIPEVK SLMLELCDIF DKNEGEFKGL NIEKMKEIFV DATA SEQUENCE AKLSDYMKGV YLSLPLFIQF ELIKSILERD PHGNFNVSRV PTEKLFIEMI DATA SEQUENCE QSRLNDMKKR GEYKGSFTPV DHFFGYEGRS AFPSNFDSDY CYSLGYNAVV DATA SEQUENCE LILNGLTGYM SCIKNLNLKP TDWIAGGVPL TMLMNMEERY GEKKPVIKKA DATA SEQUENCE LVDLEGRPFK EFVKNRDKWA LNNLYLYPGP VQYFGSSEIV DEITETLKLE DATA SEQUENCE LF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.735 174.700 0.058 0.000 1.109 3 T CA 0.000 62.129 62.100 0.048 0.000 1.349 3 T CB 0.000 68.909 68.868 0.069 0.000 0.612 4 S N 1.988 117.746 115.700 0.097 0.000 2.624 4 S HA 0.573 5.044 4.470 0.001 0.000 0.263 4 S C 1.292 175.939 174.600 0.077 0.000 1.287 4 S CA -0.180 58.077 58.200 0.096 0.000 0.990 4 S CB 1.065 64.353 63.200 0.146 0.000 0.950 4 S HN 0.866 nan 8.310 nan 0.000 0.561 5 L N 0.565 121.827 121.223 0.065 0.000 2.093 5 L HA 0.091 4.431 4.340 0.001 0.000 0.208 5 L C 2.011 178.898 176.870 0.029 0.000 1.085 5 L CA 1.658 56.517 54.840 0.032 0.000 0.755 5 L CB -1.184 40.888 42.059 0.021 0.000 0.904 5 L HN 0.804 nan 8.230 nan 0.000 0.435 6 F N 0.663 120.575 119.950 -0.064 0.000 2.091 6 F HA -0.274 4.253 4.527 0.001 0.000 0.299 6 F C 2.539 178.210 175.800 -0.214 0.000 1.103 6 F CA 2.297 60.212 58.000 -0.142 0.000 1.228 6 F CB -0.372 38.494 39.000 -0.223 0.000 0.984 6 F HN 0.086 nan 8.300 nan 0.000 0.477 7 K N 0.919 121.279 120.400 -0.066 0.000 2.026 7 K HA -0.262 4.058 4.320 0.001 0.000 0.208 7 K C 2.150 178.688 176.600 -0.104 0.000 1.048 7 K CA 2.135 58.407 56.287 -0.025 0.000 0.929 7 K CB -0.593 32.062 32.500 0.259 0.000 0.713 7 K HN 0.687 nan 8.250 nan 0.000 0.439 8 Q N 0.012 119.769 119.800 -0.072 0.000 2.050 8 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 8 Q C 1.956 177.900 176.000 -0.095 0.000 0.980 8 Q CA 1.776 57.540 55.803 -0.065 0.000 0.840 8 Q CB -0.349 28.365 28.738 -0.040 0.000 0.898 8 Q HN 0.199 nan 8.270 nan 0.000 0.424 9 E N 0.663 120.783 120.200 -0.134 0.000 2.051 9 E HA -0.182 4.169 4.350 0.001 0.000 0.192 9 E C 2.178 178.703 176.600 -0.125 0.000 0.991 9 E CA 1.124 57.463 56.400 -0.101 0.000 0.799 9 E CB -0.062 29.587 29.700 -0.085 0.000 0.748 9 E HN 0.159 nan 8.360 nan 0.000 0.449 10 R N 0.588 120.852 120.500 -0.393 0.000 2.105 10 R HA -0.093 4.247 4.340 0.001 0.000 0.239 10 R C 2.169 178.373 176.300 -0.161 0.000 1.135 10 R CA 1.404 57.212 56.100 -0.486 0.000 0.967 10 R CB -0.737 28.958 30.300 -1.008 0.000 0.861 10 R HN 0.401 nan 8.270 nan 0.000 0.442 11 Q N 0.537 120.277 119.800 -0.099 0.000 2.248 11 Q HA -0.169 4.172 4.340 0.001 0.000 0.208 11 Q C 1.068 177.081 176.000 0.022 0.000 0.984 11 Q CA 1.532 57.332 55.803 -0.005 0.000 0.875 11 Q CB 0.119 28.849 28.738 -0.014 0.000 0.910 11 Q HN 0.342 nan 8.270 nan 0.000 0.433 12 K N -0.788 119.622 120.400 0.016 0.000 2.400 12 K HA -0.046 4.274 4.320 0.001 0.000 0.194 12 K C 0.293 176.918 176.600 0.042 0.000 1.033 12 K CA -0.271 56.029 56.287 0.023 0.000 1.021 12 K CB 0.051 32.560 32.500 0.016 0.000 0.808 12 K HN 0.106 nan 8.250 nan 0.000 0.505 13 Y N 2.333 122.599 120.300 -0.058 0.000 2.717 13 Y HA -0.087 4.464 4.550 0.001 0.000 0.330 13 Y C 0.033 175.880 175.900 -0.089 0.000 1.217 13 Y CA -0.205 57.855 58.100 -0.066 0.000 1.506 13 Y CB 0.392 38.802 38.460 -0.083 0.000 1.268 13 Y HN -0.090 nan 8.280 nan 0.000 0.561 14 I N 9.416 129.508 120.570 -0.796 0.000 2.306 14 I HA 0.242 4.413 4.170 0.001 0.000 0.288 14 I C -2.252 173.217 176.117 -1.079 0.000 1.036 14 I CA -2.709 58.165 61.300 -0.710 0.000 1.221 14 I CB 0.519 38.257 38.000 -0.436 0.000 1.385 14 I HN 0.535 nan 8.210 nan 0.000 0.472 15 P HA 0.068 nan 4.420 nan 0.000 0.266 15 P C -0.466 176.566 177.300 -0.448 0.000 1.195 15 P CA -0.026 62.772 63.100 -0.503 0.000 0.768 15 P CB 0.500 31.921 31.700 -0.464 0.000 0.838 16 K N 2.942 123.195 120.400 -0.247 0.000 2.276 16 K HA 0.324 4.645 4.320 0.001 0.000 0.285 16 K C -0.006 176.479 176.600 -0.192 0.000 1.062 16 K CA -0.454 55.688 56.287 -0.243 0.000 0.918 16 K CB 0.499 32.850 32.500 -0.249 0.000 1.055 16 K HN 0.412 nan 8.250 nan 0.000 0.477 17 L N 4.489 125.615 121.223 -0.162 0.000 2.421 17 L HA 0.320 4.660 4.340 0.001 0.000 0.263 17 L C -2.095 174.719 176.870 -0.093 0.000 1.122 17 L CA -2.373 52.422 54.840 -0.074 0.000 0.804 17 L CB 0.848 42.827 42.059 -0.134 0.000 1.150 17 L HN 0.309 nan 8.230 nan 0.000 0.457 18 P HA 0.015 nan 4.420 nan 0.000 0.265 18 P C -0.067 177.238 177.300 0.009 0.000 1.193 18 P CA 0.175 63.321 63.100 0.077 0.000 0.765 18 P CB 0.479 32.311 31.700 0.221 0.000 0.823 19 N N 3.709 122.404 118.700 -0.008 0.000 2.096 19 N HA -0.214 4.526 4.740 0.001 0.000 0.195 19 N C 1.496 177.002 175.510 -0.007 0.000 1.017 19 N CA 1.387 54.423 53.050 -0.022 0.000 0.870 19 N CB -0.528 37.951 38.487 -0.013 0.000 1.024 19 N HN 0.341 nan 8.380 nan 0.000 0.434 20 I N 0.570 121.164 120.570 0.039 0.000 2.286 20 I HA -0.182 3.988 4.170 0.001 0.000 0.248 20 I C 1.518 177.646 176.117 0.018 0.000 1.115 20 I CA 1.056 62.386 61.300 0.049 0.000 1.392 20 I CB -0.623 37.447 38.000 0.117 0.000 1.065 20 I HN 0.303 nan 8.210 nan 0.000 0.418 21 L N 0.004 121.243 121.223 0.026 0.000 2.456 21 L HA -0.164 4.176 4.340 0.001 0.000 0.224 21 L C 2.109 178.898 176.870 -0.135 0.000 1.148 21 L CA 0.726 55.564 54.840 -0.004 0.000 0.825 21 L CB -0.512 41.556 42.059 0.015 0.000 0.937 21 L HN 0.205 nan 8.230 nan 0.000 0.450 22 K N -0.346 119.976 120.400 -0.129 0.000 2.365 22 K HA 0.016 4.337 4.320 0.001 0.000 0.197 22 K C 0.536 177.054 176.600 -0.136 0.000 1.042 22 K CA 0.243 56.438 56.287 -0.152 0.000 0.987 22 K CB 0.194 32.621 32.500 -0.122 0.000 0.779 22 K HN 0.118 nan 8.250 nan 0.000 0.484 23 K N 1.832 122.165 120.400 -0.112 0.000 2.219 23 K HA 0.066 4.386 4.320 0.001 0.000 0.258 23 K C -0.140 176.346 176.600 -0.190 0.000 1.008 23 K CA -0.088 56.134 56.287 -0.108 0.000 0.928 23 K CB 0.307 32.772 32.500 -0.058 0.000 0.983 23 K HN -0.043 nan 8.250 nan 0.000 0.484 24 D N 0.667 120.971 120.400 -0.160 0.000 2.419 24 D HA -0.051 4.590 4.640 0.001 0.000 0.236 24 D C 1.215 177.424 176.300 -0.152 0.000 1.165 24 D CA 0.151 54.031 54.000 -0.201 0.000 0.882 24 D CB 0.246 40.998 40.800 -0.079 0.000 1.201 24 D HN 0.253 nan 8.370 nan 0.000 0.443 25 F N 0.961 120.941 119.950 0.050 0.000 2.293 25 F HA -0.132 4.395 4.527 0.001 0.000 0.300 25 F C 2.020 177.838 175.800 0.030 0.000 1.086 25 F CA 0.824 58.845 58.000 0.035 0.000 1.375 25 F CB -0.778 38.278 39.000 0.094 0.000 1.045 25 F HN 0.402 nan 8.300 nan 0.000 0.516 26 N N -0.522 118.296 118.700 0.196 0.000 2.459 26 N HA -0.166 4.574 4.740 0.001 0.000 0.181 26 N C 0.965 176.521 175.510 0.077 0.000 1.046 26 N CA 0.976 54.102 53.050 0.126 0.000 0.904 26 N CB -0.659 37.888 38.487 0.099 0.000 0.964 26 N HN 0.066 nan 8.380 nan 0.000 0.444 27 N N -0.111 118.621 118.700 0.053 0.000 2.320 27 N HA 0.247 4.987 4.740 0.001 0.000 0.237 27 N C -1.282 174.245 175.510 0.027 0.000 1.129 27 N CA -0.292 52.776 53.050 0.030 0.000 0.854 27 N CB 0.005 38.496 38.487 0.007 0.000 1.083 27 N HN 0.284 nan 8.380 nan 0.000 0.504 28 I N 0.385 120.976 120.570 0.036 0.000 2.439 28 I HA 0.253 4.424 4.170 0.001 0.000 0.283 28 I C -0.439 175.701 176.117 0.038 0.000 1.023 28 I CA -0.503 60.803 61.300 0.010 0.000 1.100 28 I CB 1.709 39.662 38.000 -0.080 0.000 1.238 28 I HN -0.116 nan 8.210 nan 0.000 0.445 29 S N 6.236 121.992 115.700 0.094 0.000 2.525 29 S HA 0.523 4.994 4.470 0.001 0.000 0.290 29 S C -0.081 174.652 174.600 0.221 0.000 1.152 29 S CA -0.679 57.601 58.200 0.133 0.000 1.072 29 S CB 1.542 64.811 63.200 0.116 0.000 1.027 29 S HN 0.356 nan 8.310 nan 0.000 0.500 30 L N 2.975 124.328 121.223 0.216 0.000 2.416 30 L HA 0.290 4.630 4.340 0.001 0.000 0.272 30 L C -0.573 176.375 176.870 0.129 0.000 1.161 30 L CA -0.018 54.926 54.840 0.174 0.000 0.845 30 L CB 0.759 42.844 42.059 0.045 0.000 1.119 30 L HN 0.383 nan 8.230 nan 0.000 0.464 31 V N 4.289 124.222 119.914 0.031 0.000 2.376 31 V HA 0.270 4.390 4.120 0.001 0.000 0.287 31 V C -0.348 175.742 176.094 -0.007 0.000 1.015 31 V CA -0.770 61.573 62.300 0.071 0.000 0.834 31 V CB 1.279 33.135 31.823 0.055 0.000 1.001 31 V HN 0.415 nan 8.190 nan 0.000 0.428 32 Y N 2.702 123.006 120.300 0.007 0.000 2.326 32 Y HA 0.585 5.135 4.550 0.001 0.000 0.333 32 Y C 1.170 177.072 175.900 0.003 0.000 1.240 32 Y CA 1.013 59.115 58.100 0.004 0.000 1.365 32 Y CB 1.043 39.514 38.460 0.019 0.000 1.289 32 Y HN 0.717 nan 8.280 nan 0.000 0.548 33 G N 0.966 109.847 108.800 0.136 0.000 2.890 33 G HA2 0.366 4.326 3.960 0.001 0.000 0.189 33 G HA3 0.366 4.326 3.960 0.001 0.000 0.189 33 G C -0.351 174.604 174.900 0.092 0.000 1.342 33 G CA -0.705 44.443 45.100 0.080 0.000 1.026 33 G HN 0.612 nan 8.290 nan 0.000 0.579 34 E N -0.409 119.824 120.200 0.055 0.000 4.521 34 E HA 0.127 4.477 4.350 0.001 0.000 0.562 34 E C -0.606 176.020 176.600 0.044 0.000 1.127 34 E CA 0.113 56.539 56.400 0.044 0.000 3.733 34 E CB 0.168 29.885 29.700 0.028 0.000 1.950 34 E HN 0.276 nan 8.360 nan 0.000 0.434 35 N N 0.577 119.291 118.700 0.023 0.000 2.664 35 N HA 0.121 4.861 4.740 0.001 0.000 0.257 35 N C -1.560 173.929 175.510 -0.035 0.000 1.108 35 N CA -0.144 52.911 53.050 0.008 0.000 0.822 35 N CB 1.044 39.550 38.487 0.032 0.000 1.199 35 N HN 0.387 nan 8.380 nan 0.000 0.529 36 T N -0.379 114.119 114.554 -0.093 0.000 2.854 36 T HA 0.110 4.461 4.350 0.001 0.000 0.336 36 T C 0.097 174.662 174.700 -0.224 0.000 1.095 36 T CA -0.059 61.945 62.100 -0.159 0.000 1.118 36 T CB 0.909 69.634 68.868 -0.239 0.000 1.025 36 T HN 0.208 nan 8.240 nan 0.000 0.549 37 E N -0.042 120.046 120.200 -0.186 0.000 2.340 37 E HA 0.560 4.910 4.350 0.001 0.000 0.273 37 E C -0.062 176.461 176.600 -0.128 0.000 0.891 37 E CA -0.944 55.370 56.400 -0.144 0.000 0.757 37 E CB 2.366 32.080 29.700 0.024 0.000 1.231 37 E HN 0.954 nan 8.360 nan 0.000 0.439 38 A N 2.114 124.910 122.820 -0.040 0.000 2.409 38 A HA 0.132 4.452 4.320 0.001 0.000 0.246 38 A C 1.428 179.023 177.584 0.017 0.000 1.099 38 A CA 0.101 52.140 52.037 0.002 0.000 0.789 38 A CB 0.064 19.148 19.000 0.140 0.000 1.053 38 A HN 0.712 nan 8.150 nan 0.000 0.503 39 I N -0.805 119.768 120.570 0.004 0.000 2.113 39 I HA -0.174 3.996 4.170 0.001 0.000 0.238 39 I C 1.400 177.528 176.117 0.019 0.000 1.070 39 I CA 1.951 63.256 61.300 0.008 0.000 1.332 39 I CB -0.219 37.781 38.000 -0.001 0.000 1.044 39 I HN 0.870 nan 8.210 nan 0.000 0.402 40 Q N -1.034 118.779 119.800 0.022 0.000 2.615 40 Q HA 0.300 4.640 4.340 0.001 0.000 0.298 40 Q C -1.053 174.966 176.000 0.033 0.000 1.023 40 Q CA -0.746 55.072 55.803 0.024 0.000 0.768 40 Q CB 1.426 30.169 28.738 0.009 0.000 1.500 40 Q HN 0.148 nan 8.270 nan 0.000 0.441 41 D N -0.523 119.893 120.400 0.026 0.000 2.811 41 D HA -0.200 4.441 4.640 0.001 0.000 0.231 41 D C 0.251 176.579 176.300 0.046 0.000 1.157 41 D CA 1.044 55.060 54.000 0.027 0.000 0.716 41 D CB -0.648 40.163 40.800 0.019 0.000 1.077 41 D HN 0.532 nan 8.370 nan 0.000 0.428 42 R N 0.532 121.071 120.500 0.066 0.000 2.185 42 R HA -0.239 4.101 4.340 0.001 0.000 0.247 42 R C 2.452 178.747 176.300 -0.007 0.000 1.159 42 R CA 1.897 58.062 56.100 0.108 0.000 0.988 42 R CB -0.217 30.155 30.300 0.121 0.000 0.871 42 R HN 0.639 nan 8.270 nan 0.000 0.458 43 Q N -0.575 119.215 119.800 -0.016 0.000 2.008 43 Q HA 0.028 4.368 4.340 0.001 0.000 0.196 43 Q C 2.060 178.024 176.000 -0.061 0.000 0.973 43 Q CA 1.618 57.391 55.803 -0.050 0.000 0.826 43 Q CB -0.671 28.055 28.738 -0.021 0.000 0.894 43 Q HN 0.294 nan 8.270 nan 0.000 0.439 44 A N 1.064 123.875 122.820 -0.015 0.000 2.067 44 A HA 0.033 4.353 4.320 0.001 0.000 0.219 44 A C 2.228 179.845 177.584 0.055 0.000 1.158 44 A CA 0.679 52.726 52.037 0.016 0.000 0.661 44 A CB -0.589 18.429 19.000 0.030 0.000 0.801 44 A HN 0.313 nan 8.150 nan 0.000 0.452 45 L N -1.066 120.183 121.223 0.044 0.000 2.478 45 L HA -0.014 4.326 4.340 0.001 0.000 0.223 45 L C 2.341 179.204 176.870 -0.012 0.000 1.140 45 L CA 0.595 55.532 54.840 0.163 0.000 0.842 45 L CB -0.092 42.121 42.059 0.258 0.000 0.953 45 L HN 0.224 nan 8.230 nan 0.000 0.452 46 K N -0.127 120.090 120.400 -0.306 0.000 2.228 46 K HA -0.074 4.247 4.320 0.001 0.000 0.202 46 K C 1.772 178.320 176.600 -0.088 0.000 1.051 46 K CA 0.727 56.800 56.287 -0.357 0.000 0.960 46 K CB 0.263 32.519 32.500 -0.407 0.000 0.743 46 K HN 0.304 nan 8.250 nan 0.000 0.458 47 E N 0.100 120.284 120.200 -0.026 0.000 2.016 47 E HA -0.155 4.195 4.350 0.001 0.000 0.190 47 E C 1.922 178.523 176.600 0.002 0.000 0.985 47 E CA 0.919 57.315 56.400 -0.006 0.000 0.802 47 E CB -0.521 29.185 29.700 0.011 0.000 0.762 47 E HN 0.199 nan 8.360 nan 0.000 0.448 48 F N 0.167 120.062 119.950 -0.093 0.000 2.134 48 F HA -0.121 4.407 4.527 0.001 0.000 0.299 48 F C 1.001 176.559 175.800 -0.405 0.000 1.097 48 F CA 1.090 58.937 58.000 -0.256 0.000 1.264 48 F CB 0.168 39.003 39.000 -0.274 0.000 1.001 48 F HN -0.137 nan 8.300 nan 0.000 0.479 49 F N 0.286 120.375 119.950 0.232 0.000 2.550 49 F HA 0.317 4.845 4.527 0.001 0.000 0.312 49 F C 1.195 177.054 175.800 0.098 0.000 1.256 49 F CA -0.135 57.974 58.000 0.182 0.000 1.182 49 F CB -0.318 38.831 39.000 0.250 0.000 1.383 49 F HN -0.175 nan 8.300 nan 0.000 0.541 50 K N 0.492 120.961 120.400 0.116 0.000 2.002 50 K HA -0.219 4.101 4.320 0.001 0.000 0.209 50 K C 1.586 178.247 176.600 0.102 0.000 1.048 50 K CA 2.331 58.657 56.287 0.065 0.000 0.930 50 K CB -1.064 31.432 32.500 -0.006 0.000 0.714 50 K HN 0.512 nan 8.250 nan 0.000 0.438 51 N N 0.232 118.992 118.700 0.100 0.000 2.331 51 N HA -0.027 4.713 4.740 0.001 0.000 0.180 51 N C 0.336 175.933 175.510 0.145 0.000 1.019 51 N CA 1.304 54.416 53.050 0.103 0.000 0.881 51 N CB 0.291 38.823 38.487 0.076 0.000 0.972 51 N HN 0.615 nan 8.380 nan 0.000 0.435 52 T N -2.145 112.534 114.554 0.209 0.000 2.833 52 T HA 0.526 4.876 4.350 0.001 0.000 0.297 52 T C -1.096 173.757 174.700 0.255 0.000 1.015 52 T CA -0.740 61.474 62.100 0.189 0.000 0.963 52 T CB 0.909 69.876 68.868 0.167 0.000 0.955 52 T HN 0.156 nan 8.240 nan 0.000 0.449 53 Y N 1.081 121.393 120.300 0.019 0.000 2.458 53 Y HA 0.418 4.969 4.550 0.001 0.000 0.330 53 Y C 0.483 176.374 175.900 -0.015 0.000 1.292 53 Y CA 0.227 58.321 58.100 -0.010 0.000 1.262 53 Y CB 0.645 39.135 38.460 0.049 0.000 1.324 53 Y HN 1.238 nan 8.280 nan 0.000 0.468 54 G N 3.906 112.410 108.800 -0.493 0.000 2.179 54 G HA2 -0.299 3.662 3.960 0.001 0.000 0.257 54 G HA3 -0.299 3.662 3.960 0.001 0.000 0.257 54 G C -0.218 174.619 174.900 -0.105 0.000 1.010 54 G CA 0.273 45.224 45.100 -0.247 0.000 0.736 54 G HN 0.723 nan 8.290 nan 0.000 0.513 55 L N 1.607 122.745 121.223 -0.142 0.000 2.483 55 L HA 0.276 4.616 4.340 0.001 0.000 0.276 55 L C -0.913 175.944 176.870 -0.021 0.000 1.213 55 L CA -1.497 53.315 54.840 -0.047 0.000 0.843 55 L CB 0.355 42.320 42.059 -0.157 0.000 1.107 55 L HN 0.051 nan 8.230 nan 0.000 0.487 56 P HA 0.127 nan 4.420 nan 0.000 0.274 56 P C -0.432 176.925 177.300 0.096 0.000 1.246 56 P CA -0.292 62.870 63.100 0.103 0.000 0.795 56 P CB 0.766 32.594 31.700 0.212 0.000 1.006 57 I N 1.412 121.992 120.570 0.017 0.000 2.588 57 I HA 0.090 4.260 4.170 0.001 0.000 0.283 57 I C 0.690 176.767 176.117 -0.065 0.000 1.119 57 I CA -0.160 61.134 61.300 -0.010 0.000 1.419 57 I CB 0.183 38.138 38.000 -0.077 0.000 1.394 57 I HN 0.087 nan 8.210 nan 0.000 0.562 58 I N 5.130 125.606 120.570 -0.155 0.000 2.392 58 I HA 0.350 4.520 4.170 0.001 0.000 0.295 58 I C 0.235 176.091 176.117 -0.434 0.000 0.985 58 I CA 0.037 61.103 61.300 -0.390 0.000 1.221 58 I CB 1.380 39.008 38.000 -0.620 0.000 1.366 58 I HN 0.477 nan 8.210 nan 0.000 0.467 59 S N 5.133 120.573 115.700 -0.435 0.000 2.667 59 S HA 0.777 5.248 4.470 0.001 0.000 0.292 59 S C -1.148 173.194 174.600 -0.431 0.000 1.126 59 S CA -0.450 57.498 58.200 -0.420 0.000 0.881 59 S CB 1.299 64.406 63.200 -0.155 0.000 1.132 59 S HN 0.286 nan 8.310 nan 0.000 0.492 60 F N 0.926 120.878 119.950 0.003 0.000 2.520 60 F HA 0.572 5.099 4.527 0.000 0.000 0.322 60 F C 0.587 176.408 175.800 0.034 0.000 1.103 60 F CA -0.672 57.338 58.000 0.016 0.000 0.926 60 F CB 2.462 41.483 39.000 0.034 0.000 1.154 60 F HN 0.412 nan 8.300 nan 0.000 0.453 61 T N 1.440 116.139 114.554 0.243 0.000 2.883 61 T HA 0.234 4.585 4.350 0.001 0.000 0.296 61 T C -0.886 173.883 174.700 0.115 0.000 1.117 61 T CA -0.559 61.630 62.100 0.148 0.000 1.006 61 T CB 1.743 70.675 68.868 0.107 0.000 1.191 61 T HN 0.713 nan 8.240 nan 0.000 0.508 62 E N 0.100 120.348 120.200 0.081 0.000 2.408 62 E HA 0.485 4.836 4.350 0.001 0.000 0.259 62 E C 0.189 176.822 176.600 0.055 0.000 1.110 62 E CA 0.901 57.335 56.400 0.057 0.000 0.929 62 E CB 0.285 30.009 29.700 0.041 0.000 0.971 62 E HN 1.050 nan 8.360 nan 0.000 0.438 63 G N 1.867 110.693 108.800 0.044 0.000 2.459 63 G HA2 -0.165 3.795 3.960 0.001 0.000 0.685 63 G HA3 -0.165 3.795 3.960 0.001 0.000 0.685 63 G C -0.913 174.015 174.900 0.047 0.000 1.303 63 G CA -0.447 44.680 45.100 0.044 0.000 0.907 63 G HN 0.627 nan 8.290 nan 0.000 0.632 64 E N -0.226 120.000 120.200 0.044 0.000 2.452 64 E HA 0.429 4.779 4.350 0.001 0.000 0.261 64 E C -0.060 176.574 176.600 0.057 0.000 0.987 64 E CA 0.819 57.246 56.400 0.046 0.000 0.926 64 E CB 0.677 30.400 29.700 0.039 0.000 0.934 64 E HN 0.800 nan 8.360 nan 0.000 0.452 65 S N 2.230 117.967 115.700 0.062 0.000 2.550 65 S HA 0.369 4.840 4.470 0.001 0.000 0.270 65 S C -1.404 173.237 174.600 0.069 0.000 1.145 65 S CA -0.708 57.533 58.200 0.068 0.000 0.852 65 S CB 1.727 64.974 63.200 0.077 0.000 1.119 65 S HN 0.423 nan 8.310 nan 0.000 0.465 66 S N 2.630 118.367 115.700 0.063 0.000 2.508 66 S HA 0.614 5.084 4.470 0.001 0.000 0.284 66 S C -0.477 174.158 174.600 0.059 0.000 1.192 66 S CA -0.611 57.624 58.200 0.058 0.000 1.070 66 S CB 0.609 63.834 63.200 0.042 0.000 1.004 66 S HN 0.563 nan 8.310 nan 0.000 0.493 67 L N 1.486 122.751 121.223 0.071 0.000 2.358 67 L HA 0.414 4.755 4.340 0.001 0.000 0.268 67 L C 0.934 177.809 176.870 0.008 0.000 1.032 67 L CA -0.533 54.346 54.840 0.064 0.000 0.805 67 L CB 1.457 43.599 42.059 0.137 0.000 1.253 67 L HN 0.612 nan 8.230 nan 0.000 0.452 68 S N 0.269 115.927 115.700 -0.069 0.000 2.593 68 S HA 0.253 4.723 4.470 0.001 0.000 0.217 68 S C -0.345 173.881 174.600 -0.625 0.000 0.966 68 S CA 0.250 58.258 58.200 -0.321 0.000 0.914 68 S CB -0.122 62.831 63.200 -0.411 0.000 0.776 68 S HN 0.272 nan 8.310 nan 0.000 0.523 69 F N -0.672 119.291 119.950 0.021 0.000 2.588 69 F HA 0.564 5.091 4.527 0.001 0.000 0.314 69 F C 0.968 176.954 175.800 0.310 0.000 1.069 69 F CA -0.835 57.241 58.000 0.126 0.000 0.931 69 F CB 1.853 40.885 39.000 0.054 0.000 1.260 69 F HN -0.117 nan 8.300 nan 0.000 0.465 70 S N -0.009 115.941 115.700 0.417 0.000 2.882 70 S HA 0.254 4.724 4.470 0.001 0.000 0.258 70 S C 0.424 175.089 174.600 0.107 0.000 1.081 70 S CA -0.133 58.198 58.200 0.219 0.000 0.886 70 S CB 0.088 63.346 63.200 0.096 0.000 0.855 70 S HN 0.490 nan 8.310 nan 0.000 0.467 71 K N 1.695 122.202 120.400 0.179 0.000 2.187 71 K HA 0.468 4.788 4.320 0.001 0.000 0.247 71 K C 0.214 176.912 176.600 0.163 0.000 1.019 71 K CA 0.237 56.597 56.287 0.123 0.000 0.893 71 K CB 0.238 32.818 32.500 0.133 0.000 1.025 71 K HN 0.381 nan 8.250 nan 0.000 0.500 72 A N 1.763 124.628 122.820 0.074 0.000 2.498 72 A HA 0.145 4.465 4.320 0.001 0.000 0.239 72 A C -0.019 177.603 177.584 0.062 0.000 1.068 72 A CA -0.120 51.956 52.037 0.066 0.000 0.766 72 A CB -0.137 18.869 19.000 0.010 0.000 1.003 72 A HN 0.543 nan 8.150 nan 0.000 0.497 73 L N 2.520 123.746 121.223 0.005 0.000 2.357 73 L HA 0.303 4.643 4.340 0.001 0.000 0.273 73 L C -0.104 176.717 176.870 -0.082 0.000 1.080 73 L CA -0.583 54.159 54.840 -0.164 0.000 0.803 73 L CB 0.863 42.700 42.059 -0.369 0.000 1.174 73 L HN 0.660 nan 8.230 nan 0.000 0.443 74 N N 3.941 122.615 118.700 -0.044 0.000 2.372 74 N HA 0.579 5.319 4.740 0.001 0.000 0.285 74 N C -0.970 174.579 175.510 0.065 0.000 1.008 74 N CA -0.295 52.801 53.050 0.078 0.000 0.880 74 N CB 2.429 41.036 38.487 0.200 0.000 1.239 74 N HN 0.401 nan 8.380 nan 0.000 0.484 75 I N 0.364 120.993 120.570 0.098 0.000 2.509 75 I HA 0.456 4.626 4.170 0.001 0.000 0.293 75 I C 0.680 176.925 176.117 0.214 0.000 1.020 75 I CA -1.026 60.326 61.300 0.086 0.000 1.088 75 I CB 2.256 40.241 38.000 -0.025 0.000 1.267 75 I HN 0.368 nan 8.210 nan 0.000 0.430 76 G N 5.724 114.682 108.800 0.263 0.000 2.371 76 G HA2 0.732 4.693 3.960 0.001 0.000 0.326 76 G HA3 0.732 4.693 3.960 0.001 0.000 0.326 76 G C -1.246 173.833 174.900 0.298 0.000 1.127 76 G CA -0.409 44.943 45.100 0.420 0.000 0.885 76 G HN 0.540 nan 8.290 nan 0.000 0.477 77 I N 1.270 122.012 120.570 0.287 0.000 2.533 77 I HA 0.564 4.734 4.170 0.001 0.000 0.290 77 I C -1.033 175.202 176.117 0.198 0.000 1.056 77 I CA -1.074 60.325 61.300 0.165 0.000 1.057 77 I CB 1.945 39.974 38.000 0.049 0.000 1.240 77 I HN 0.305 nan 8.210 nan 0.000 0.423 78 I N 7.392 128.034 120.570 0.120 0.000 2.509 78 I HA 0.415 4.585 4.170 0.001 0.000 0.293 78 I C -1.058 175.049 176.117 -0.017 0.000 1.020 78 I CA -0.649 60.701 61.300 0.083 0.000 1.088 78 I CB 2.012 40.049 38.000 0.062 0.000 1.267 78 I HN 0.321 nan 8.210 nan 0.000 0.430 79 L N 5.327 126.508 121.223 -0.070 0.000 2.313 79 L HA 0.547 4.887 4.340 0.001 0.000 0.283 79 L C -0.098 176.754 176.870 -0.030 0.000 1.013 79 L CA -0.317 54.408 54.840 -0.191 0.000 0.816 79 L CB 1.723 43.484 42.059 -0.495 0.000 1.236 79 L HN 0.678 nan 8.230 nan 0.000 0.419 80 S N 1.707 117.431 115.700 0.040 0.000 2.536 80 S HA 0.963 5.434 4.470 0.001 0.000 0.298 80 S C -0.006 174.697 174.600 0.172 0.000 1.083 80 S CA -0.025 58.231 58.200 0.094 0.000 0.995 80 S CB 2.201 65.431 63.200 0.049 0.000 1.058 80 S HN 1.145 nan 8.310 nan 0.000 0.488 81 G N 1.080 109.970 108.800 0.150 0.000 2.660 81 G HA2 0.282 4.242 3.960 0.001 0.000 0.215 81 G HA3 0.282 4.242 3.960 0.001 0.000 0.215 81 G C 0.210 175.200 174.900 0.151 0.000 1.345 81 G CA -0.361 44.818 45.100 0.132 0.000 0.877 81 G HN 1.746 nan 8.290 nan 0.000 0.549 82 G N 0.561 109.395 108.800 0.057 0.000 2.527 82 G HA2 0.584 4.544 3.960 0.001 0.000 0.248 82 G HA3 0.584 4.544 3.960 0.001 0.000 0.248 82 G C -1.902 172.833 174.900 -0.275 0.000 1.231 82 G CA 0.012 45.086 45.100 -0.043 0.000 0.838 82 G HN 0.622 nan 8.290 nan 0.000 0.570 83 P HA 0.340 nan 4.420 nan 0.000 0.268 83 P C -0.374 176.438 177.300 -0.814 0.000 1.208 83 P CA 0.102 62.438 63.100 -1.274 0.000 0.777 83 P CB 1.019 32.303 31.700 -0.692 0.000 0.875 84 A N 2.997 125.299 122.820 -0.863 0.000 2.455 84 A HA 0.630 4.951 4.320 0.001 0.000 0.300 84 A C -2.863 174.759 177.584 0.064 0.000 1.040 84 A CA -1.857 50.051 52.037 -0.215 0.000 0.697 84 A CB 0.960 19.871 19.000 -0.148 0.000 1.265 84 A HN 0.275 nan 8.150 nan 0.000 0.407 85 P HA 0.339 nan 4.420 nan 0.000 0.262 85 P C 1.049 178.522 177.300 0.288 0.000 1.199 85 P CA 1.965 65.155 63.100 0.152 0.000 0.763 85 P CB 0.745 32.517 31.700 0.121 0.000 0.790 86 G N 2.815 111.738 108.800 0.205 0.000 2.211 86 G HA2 -0.209 3.751 3.960 0.001 0.000 0.201 86 G HA3 -0.209 3.751 3.960 0.001 0.000 0.201 86 G C 1.297 176.148 174.900 -0.082 0.000 0.997 86 G CA 0.114 45.264 45.100 0.083 0.000 0.652 86 G HN 0.665 nan 8.290 nan 0.000 0.500 87 G N 0.106 109.030 108.800 0.206 0.000 2.505 87 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 87 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 87 G C 1.176 176.095 174.900 0.031 0.000 1.145 87 G CA 1.780 47.002 45.100 0.205 0.000 0.761 87 G HN 0.706 nan 8.290 nan 0.000 0.571 88 H N -0.162 118.973 119.070 0.107 0.000 2.421 88 H HA -0.035 4.521 4.556 0.001 0.000 0.298 88 H C 2.563 177.917 175.328 0.044 0.000 1.087 88 H CA 0.853 56.930 56.048 0.049 0.000 1.330 88 H CB 0.172 30.010 29.762 0.127 0.000 1.388 88 H HN 0.274 nan 8.280 nan 0.000 0.526 89 N N -0.033 118.766 118.700 0.166 0.000 2.270 89 N HA -0.104 4.636 4.740 0.001 0.000 0.181 89 N C 1.873 177.404 175.510 0.036 0.000 1.016 89 N CA 0.511 53.658 53.050 0.162 0.000 0.870 89 N CB -0.143 38.463 38.487 0.198 0.000 0.979 89 N HN 0.094 nan 8.380 nan 0.000 0.431 90 V N 1.130 120.972 119.914 -0.121 0.000 2.332 90 V HA -0.222 3.898 4.120 0.001 0.000 0.248 90 V C 2.025 178.062 176.094 -0.095 0.000 1.055 90 V CA 1.396 63.596 62.300 -0.168 0.000 1.038 90 V CB -0.482 31.202 31.823 -0.232 0.000 0.651 90 V HN 0.269 nan 8.190 nan 0.000 0.450 91 I N 0.961 121.503 120.570 -0.046 0.000 2.315 91 I HA -0.191 3.979 4.170 0.001 0.000 0.248 91 I C 2.669 178.797 176.117 0.019 0.000 1.117 91 I CA 1.640 62.924 61.300 -0.026 0.000 1.404 91 I CB -0.479 37.495 38.000 -0.043 0.000 1.071 91 I HN 0.467 nan 8.210 nan 0.000 0.419 92 S N 0.846 116.587 115.700 0.067 0.000 2.383 92 S HA -0.082 4.388 4.470 0.001 0.000 0.227 92 S C 2.176 176.832 174.600 0.093 0.000 1.026 92 S CA 0.991 59.287 58.200 0.160 0.000 0.981 92 S CB -1.165 62.197 63.200 0.271 0.000 0.818 92 S HN 0.459 nan 8.310 nan 0.000 0.472 93 G N 1.439 110.105 108.800 -0.224 0.000 2.402 93 G HA2 -0.092 3.868 3.960 0.001 0.000 0.216 93 G HA3 -0.092 3.868 3.960 0.001 0.000 0.216 93 G C 1.445 176.184 174.900 -0.268 0.000 1.162 93 G CA 0.947 45.666 45.100 -0.635 0.000 0.777 93 G HN 0.470 nan 8.290 nan 0.000 0.539 94 V N 0.380 120.196 119.914 -0.163 0.000 2.295 94 V HA -0.139 3.981 4.120 0.001 0.000 0.246 94 V C 2.316 178.342 176.094 -0.114 0.000 1.049 94 V CA 1.873 64.082 62.300 -0.152 0.000 1.024 94 V CB -0.656 31.112 31.823 -0.092 0.000 0.648 94 V HN 0.371 nan 8.190 nan 0.000 0.447 95 F N 1.591 121.459 119.950 -0.137 0.000 2.069 95 F HA -0.224 4.303 4.527 0.001 0.000 0.298 95 F C 2.218 177.980 175.800 -0.063 0.000 1.113 95 F CA 2.233 60.175 58.000 -0.097 0.000 1.214 95 F CB -0.393 38.571 39.000 -0.059 0.000 0.978 95 F HN 0.206 nan 8.300 nan 0.000 0.474 96 D N 0.317 120.765 120.400 0.080 0.000 2.178 96 D HA -0.142 4.499 4.640 0.001 0.000 0.201 96 D C 2.287 178.563 176.300 -0.041 0.000 0.980 96 D CA 1.356 55.412 54.000 0.094 0.000 0.842 96 D CB -0.573 40.453 40.800 0.376 0.000 0.948 96 D HN 0.407 nan 8.370 nan 0.000 0.472 97 A N 0.903 123.536 122.820 -0.312 0.000 1.872 97 A HA -0.072 4.248 4.320 0.001 0.000 0.214 97 A C 2.302 179.734 177.584 -0.254 0.000 1.187 97 A CA 1.145 52.856 52.037 -0.543 0.000 0.614 97 A CB -0.729 17.623 19.000 -1.080 0.000 0.826 97 A HN 0.376 nan 8.150 nan 0.000 0.442 98 I N -3.372 117.011 120.570 -0.311 0.000 2.315 98 I HA -0.148 4.023 4.170 0.001 0.000 0.248 98 I C 1.855 177.880 176.117 -0.154 0.000 1.117 98 I CA 1.634 62.788 61.300 -0.244 0.000 1.404 98 I CB -0.311 37.525 38.000 -0.274 0.000 1.071 98 I HN -0.069 nan 8.210 nan 0.000 0.419 99 K N 1.716 121.944 120.400 -0.286 0.000 2.155 99 K HA -0.123 4.197 4.320 0.001 0.000 0.203 99 K C 2.085 178.644 176.600 -0.068 0.000 1.052 99 K CA 1.315 57.448 56.287 -0.258 0.000 0.948 99 K CB -0.350 31.874 32.500 -0.459 0.000 0.728 99 K HN 0.468 nan 8.250 nan 0.000 0.448 100 K N 0.222 120.648 120.400 0.043 0.000 2.057 100 K HA -0.148 4.172 4.320 0.001 0.000 0.207 100 K C 2.105 178.858 176.600 0.254 0.000 1.049 100 K CA 1.116 57.498 56.287 0.159 0.000 0.931 100 K CB -0.248 32.392 32.500 0.233 0.000 0.714 100 K HN 0.002 nan 8.250 nan 0.000 0.440 101 F N 1.163 121.236 119.950 0.206 0.000 2.126 101 F HA -0.085 4.442 4.527 0.001 0.000 0.299 101 F C 0.394 176.197 175.800 0.005 0.000 1.096 101 F CA 1.184 59.245 58.000 0.101 0.000 1.255 101 F CB 0.197 39.047 39.000 -0.251 0.000 0.997 101 F HN 0.016 nan 8.300 nan 0.000 0.479 102 N N -0.712 117.881 118.700 -0.178 0.000 2.600 102 N HA 0.153 4.893 4.740 0.001 0.000 0.272 102 N C -2.539 172.894 175.510 -0.129 0.000 1.095 102 N CA -1.339 51.556 53.050 -0.259 0.000 0.993 102 N CB 1.759 40.035 38.487 -0.352 0.000 1.603 102 N HN -0.195 nan 8.380 nan 0.000 0.526 103 P HA 0.016 nan 4.420 nan 0.000 0.234 103 P C 0.228 177.473 177.300 -0.091 0.000 1.167 103 P CA 0.733 63.774 63.100 -0.099 0.000 0.763 103 P CB 0.422 32.079 31.700 -0.071 0.000 0.835 104 N N -0.701 117.950 118.700 -0.082 0.000 2.336 104 N HA 0.036 4.776 4.740 0.001 0.000 0.189 104 N C 0.397 175.872 175.510 -0.058 0.000 1.113 104 N CA 0.224 53.239 53.050 -0.058 0.000 0.858 104 N CB -0.007 38.455 38.487 -0.042 0.000 0.970 104 N HN 0.064 nan 8.380 nan 0.000 0.471 105 S N 1.087 116.739 115.700 -0.080 0.000 2.568 105 S HA 0.145 4.615 4.470 0.001 0.000 0.282 105 S C 0.461 174.982 174.600 -0.132 0.000 1.338 105 S CA 0.267 58.414 58.200 -0.088 0.000 1.045 105 S CB 1.041 64.183 63.200 -0.096 0.000 0.873 105 S HN 0.113 nan 8.310 nan 0.000 0.516 106 K N 0.946 121.270 120.400 -0.127 0.000 2.371 106 K HA 0.551 4.871 4.320 0.001 0.000 0.251 106 K C -1.476 174.931 176.600 -0.322 0.000 0.934 106 K CA -0.835 55.299 56.287 -0.255 0.000 0.798 106 K CB 1.755 34.070 32.500 -0.308 0.000 1.204 106 K HN 0.286 nan 8.250 nan 0.000 0.427 107 L N 3.347 124.323 121.223 -0.412 0.000 2.325 107 L HA 0.516 4.856 4.340 0.001 0.000 0.281 107 L C -1.719 174.832 176.870 -0.532 0.000 1.004 107 L CA -0.240 54.428 54.840 -0.286 0.000 0.823 107 L CB 0.554 42.599 42.059 -0.022 0.000 1.236 107 L HN 0.446 nan 8.230 nan 0.000 0.415 108 F N 3.224 123.108 119.950 -0.109 0.000 2.444 108 F HA 0.660 5.187 4.527 0.001 0.000 0.342 108 F C 1.013 176.604 175.800 -0.348 0.000 1.121 108 F CA -0.642 57.200 58.000 -0.264 0.000 0.997 108 F CB 1.966 40.744 39.000 -0.371 0.000 1.130 108 F HN 0.598 nan 8.300 nan 0.000 0.454 109 G N 3.794 112.473 108.800 -0.201 0.000 2.428 109 G HA2 0.478 4.438 3.960 0.001 0.000 0.320 109 G HA3 0.478 4.438 3.960 0.001 0.000 0.320 109 G C -0.969 173.784 174.900 -0.245 0.000 1.098 109 G CA -0.356 44.642 45.100 -0.171 0.000 0.984 109 G HN 0.407 nan 8.290 nan 0.000 0.444 110 F N 1.571 121.542 119.950 0.036 0.000 2.484 110 F HA 0.253 4.780 4.527 0.000 0.000 0.360 110 F C 1.266 177.068 175.800 0.004 0.000 1.101 110 F CA 0.031 58.044 58.000 0.023 0.000 1.251 110 F CB 1.204 40.215 39.000 0.019 0.000 1.132 110 F HN 0.096 nan 8.300 nan 0.000 0.570 111 K N 1.656 122.154 120.400 0.164 0.000 2.205 111 K HA 0.359 4.679 4.320 0.001 0.000 0.279 111 K C 0.735 177.390 176.600 0.092 0.000 1.027 111 K CA 0.189 56.530 56.287 0.091 0.000 0.932 111 K CB 1.225 33.764 32.500 0.065 0.000 1.032 111 K HN 0.926 nan 8.250 nan 0.000 0.466 112 G N 1.800 110.644 108.800 0.074 0.000 2.221 112 G HA2 -0.199 3.761 3.960 0.001 0.000 0.265 112 G HA3 -0.199 3.761 3.960 0.001 0.000 0.265 112 G C 0.475 175.412 174.900 0.063 0.000 1.041 112 G CA 0.461 45.604 45.100 0.071 0.000 0.807 112 G HN 1.210 nan 8.290 nan 0.000 0.502 113 G N -1.780 107.058 108.800 0.063 0.000 2.526 113 G HA2 0.169 4.130 3.960 0.001 0.000 0.250 113 G HA3 0.169 4.130 3.960 0.001 0.000 0.250 113 G C -1.047 173.865 174.900 0.020 0.000 1.289 113 G CA 0.156 45.281 45.100 0.042 0.000 0.947 113 G HN 0.544 nan 8.290 nan 0.000 0.517 114 P HA -0.015 nan 4.420 nan 0.000 0.220 114 P C 2.190 179.425 177.300 -0.109 0.000 1.144 114 P CA 1.132 64.181 63.100 -0.086 0.000 0.800 114 P CB 0.062 31.696 31.700 -0.109 0.000 0.772 115 L N -0.193 120.988 121.223 -0.070 0.000 2.046 115 L HA -0.062 4.278 4.340 0.001 0.000 0.208 115 L C 2.337 179.193 176.870 -0.022 0.000 1.077 115 L CA 2.272 57.073 54.840 -0.065 0.000 0.747 115 L CB -1.549 40.489 42.059 -0.034 0.000 0.896 115 L HN -0.024 nan 8.230 nan 0.000 0.432 116 G N -0.380 108.441 108.800 0.035 0.000 2.469 116 G HA2 -0.333 3.628 3.960 0.001 0.000 0.220 116 G HA3 -0.333 3.628 3.960 0.001 0.000 0.220 116 G C 1.585 176.559 174.900 0.123 0.000 1.136 116 G CA 1.168 46.347 45.100 0.131 0.000 0.759 116 G HN 0.435 nan 8.290 nan 0.000 0.562 117 L N 0.291 121.430 121.223 -0.140 0.000 2.027 117 L HA 0.156 4.496 4.340 0.001 0.000 0.206 117 L C 2.687 179.427 176.870 -0.218 0.000 1.074 117 L CA 1.281 55.814 54.840 -0.511 0.000 0.745 117 L CB -0.359 41.294 42.059 -0.678 0.000 0.898 117 L HN 0.203 nan 8.230 nan 0.000 0.433 118 L N -0.635 120.503 121.223 -0.142 0.000 2.083 118 L HA -0.182 4.158 4.340 0.001 0.000 0.209 118 L C 2.061 178.934 176.870 0.006 0.000 1.083 118 L CA 1.449 56.244 54.840 -0.075 0.000 0.752 118 L CB -0.533 41.451 42.059 -0.125 0.000 0.899 118 L HN 0.394 nan 8.230 nan 0.000 0.433 119 E N -0.558 119.655 120.200 0.022 0.000 2.474 119 E HA -0.034 4.316 4.350 0.001 0.000 0.195 119 E C 0.080 176.740 176.600 0.100 0.000 1.039 119 E CA -0.153 56.284 56.400 0.062 0.000 0.881 119 E CB 0.087 29.818 29.700 0.052 0.000 0.970 119 E HN 0.394 nan 8.360 nan 0.000 0.486 120 N N 2.005 120.784 118.700 0.131 0.000 2.727 120 N HA -0.178 4.563 4.740 0.001 0.000 0.249 120 N C -1.069 174.553 175.510 0.188 0.000 1.048 120 N CA 0.090 53.261 53.050 0.201 0.000 0.714 120 N CB -0.441 38.128 38.487 0.138 0.000 0.959 120 N HN 0.061 nan 8.380 nan 0.000 0.544 121 D N 1.306 121.835 120.400 0.215 0.000 2.467 121 D HA 0.231 4.871 4.640 0.001 0.000 0.220 121 D C -0.509 175.874 176.300 0.138 0.000 1.103 121 D CA -0.092 53.993 54.000 0.142 0.000 0.886 121 D CB 0.469 41.336 40.800 0.111 0.000 1.025 121 D HN 0.321 nan 8.370 nan 0.000 0.514 122 K N 2.635 123.050 120.400 0.026 0.000 2.533 122 K HA 0.528 4.848 4.320 0.001 0.000 0.272 122 K C -1.288 175.267 176.600 -0.075 0.000 0.985 122 K CA -0.820 55.390 56.287 -0.128 0.000 0.876 122 K CB 0.843 33.039 32.500 -0.507 0.000 1.452 122 K HN 0.335 nan 8.250 nan 0.000 0.439 123 I N -2.359 118.158 120.570 -0.088 0.000 2.730 123 I HA 0.472 4.642 4.170 0.001 0.000 0.298 123 I C -0.301 175.796 176.117 -0.033 0.000 1.089 123 I CA -1.015 60.265 61.300 -0.033 0.000 1.041 123 I CB 2.265 40.241 38.000 -0.041 0.000 1.235 123 I HN 0.693 nan 8.210 nan 0.000 0.423 124 E N 5.012 125.205 120.200 -0.012 0.000 2.290 124 E HA 0.306 4.657 4.350 0.001 0.000 0.277 124 E C -1.169 175.324 176.600 -0.178 0.000 1.035 124 E CA -0.552 55.737 56.400 -0.184 0.000 0.873 124 E CB 0.848 30.430 29.700 -0.196 0.000 1.029 124 E HN 0.584 nan 8.360 nan 0.000 0.419 125 L N 5.534 126.622 121.223 -0.225 0.000 2.283 125 L HA 0.227 4.567 4.340 0.001 0.000 0.287 125 L C 0.717 177.459 176.870 -0.214 0.000 1.073 125 L CA -0.573 54.138 54.840 -0.215 0.000 0.822 125 L CB 0.459 42.383 42.059 -0.226 0.000 1.186 125 L HN 0.600 nan 8.230 nan 0.000 0.436 126 T N -2.210 112.218 114.554 -0.209 0.000 2.897 126 T HA 0.192 4.542 4.350 0.001 0.000 0.278 126 T C 0.902 175.398 174.700 -0.341 0.000 0.981 126 T CA -0.697 61.319 62.100 -0.140 0.000 0.973 126 T CB 1.963 70.793 68.868 -0.064 0.000 1.092 126 T HN 0.639 nan 8.240 nan 0.000 0.543 127 E N 0.302 120.421 120.200 -0.135 0.000 2.058 127 E HA -0.202 4.148 4.350 0.001 0.000 0.194 127 E C 2.220 178.725 176.600 -0.159 0.000 0.997 127 E CA 1.753 58.062 56.400 -0.152 0.000 0.801 127 E CB -0.312 29.471 29.700 0.138 0.000 0.746 127 E HN 0.752 nan 8.360 nan 0.000 0.450 128 S N 0.358 116.005 115.700 -0.088 0.000 2.383 128 S HA -0.168 4.302 4.470 0.001 0.000 0.227 128 S C 2.132 176.681 174.600 -0.085 0.000 1.026 128 S CA 0.988 59.147 58.200 -0.068 0.000 0.981 128 S CB -0.491 62.684 63.200 -0.041 0.000 0.818 128 S HN 0.421 nan 8.310 nan 0.000 0.472 129 L N 0.862 122.029 121.223 -0.093 0.000 1.970 129 L HA -0.068 4.273 4.340 0.001 0.000 0.212 129 L C 2.543 179.409 176.870 -0.006 0.000 1.071 129 L CA 1.717 56.533 54.840 -0.039 0.000 0.751 129 L CB -0.459 41.570 42.059 -0.049 0.000 0.889 129 L HN 0.276 nan 8.230 nan 0.000 0.432 130 I N 0.441 120.900 120.570 -0.186 0.000 2.151 130 I HA -0.354 3.816 4.170 0.001 0.000 0.243 130 I C 2.273 178.353 176.117 -0.063 0.000 1.080 130 I CA 1.516 62.694 61.300 -0.204 0.000 1.339 130 I CB -1.595 36.032 38.000 -0.622 0.000 1.039 130 I HN 0.458 nan 8.210 nan 0.000 0.409 131 N N 1.084 119.729 118.700 -0.091 0.000 2.094 131 N HA -0.176 4.565 4.740 0.001 0.000 0.191 131 N C 1.989 177.469 175.510 -0.050 0.000 1.023 131 N CA 1.887 54.913 53.050 -0.041 0.000 0.857 131 N CB -0.390 38.071 38.487 -0.043 0.000 1.013 131 N HN 0.490 nan 8.380 nan 0.000 0.426 132 S N -1.095 114.537 115.700 -0.114 0.000 2.474 132 S HA -0.070 4.401 4.470 0.001 0.000 0.235 132 S C 1.560 175.964 174.600 -0.327 0.000 0.997 132 S CA 0.583 58.637 58.200 -0.243 0.000 0.949 132 S CB -0.462 62.516 63.200 -0.370 0.000 0.766 132 S HN 0.414 nan 8.310 nan 0.000 0.517 133 Y N 1.232 121.475 120.300 -0.095 0.000 2.449 133 Y HA 0.387 4.937 4.550 0.001 0.000 0.254 133 Y C 1.035 176.941 175.900 0.010 0.000 1.140 133 Y CA -0.772 57.254 58.100 -0.124 0.000 1.272 133 Y CB 0.164 38.419 38.460 -0.342 0.000 1.114 133 Y HN 0.044 nan 8.280 nan 0.000 0.525 134 R N 2.357 122.945 120.500 0.147 0.000 2.502 134 R HA -0.066 4.274 4.340 0.001 0.000 0.292 134 R C 0.214 176.627 176.300 0.189 0.000 0.998 134 R CA 0.545 56.745 56.100 0.167 0.000 1.056 134 R CB -0.103 30.269 30.300 0.120 0.000 0.939 134 R HN 0.403 nan 8.270 nan 0.000 0.411 135 N N -0.680 118.161 118.700 0.234 0.000 2.753 135 N HA -0.182 4.558 4.740 0.001 0.000 0.251 135 N C -0.090 175.614 175.510 0.323 0.000 1.097 135 N CA 1.822 55.020 53.050 0.246 0.000 0.786 135 N CB -1.501 37.098 38.487 0.187 0.000 1.137 135 N HN 0.789 nan 8.380 nan 0.000 0.566 136 T N -2.588 112.158 114.554 0.320 0.000 2.899 136 T HA 0.606 4.956 4.350 0.001 0.000 0.284 136 T C 1.142 175.926 174.700 0.139 0.000 1.004 136 T CA -0.091 62.150 62.100 0.234 0.000 1.043 136 T CB 2.142 71.148 68.868 0.230 0.000 1.013 136 T HN 0.244 nan 8.240 nan 0.000 0.518 137 G N -0.474 108.204 108.800 -0.203 0.000 2.621 137 G HA2 0.575 4.535 3.960 0.001 0.000 0.271 137 G HA3 0.575 4.535 3.960 0.001 0.000 0.271 137 G C 0.529 175.374 174.900 -0.091 0.000 1.236 137 G CA -0.277 44.733 45.100 -0.152 0.000 0.958 137 G HN 1.790 nan 8.290 nan 0.000 0.512 138 G N -2.101 106.615 108.800 -0.140 0.000 2.707 138 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 138 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 138 G C -0.035 174.750 174.900 -0.192 0.000 1.315 138 G CA -0.152 44.894 45.100 -0.091 0.000 0.832 138 G HN 0.773 nan 8.290 nan 0.000 0.573 139 F N 0.365 120.218 119.950 -0.162 0.000 2.688 139 F HA 0.141 4.668 4.527 0.001 0.000 0.310 139 F C 2.173 178.082 175.800 0.182 0.000 1.098 139 F CA 0.165 58.122 58.000 -0.072 0.000 1.228 139 F CB 0.535 39.531 39.000 -0.007 0.000 1.042 139 F HN 0.658 nan 8.300 nan 0.000 0.557 140 D N 1.264 121.929 120.400 0.441 0.000 2.378 140 D HA -0.192 4.448 4.640 0.001 0.000 0.222 140 D C 1.979 178.366 176.300 0.144 0.000 0.980 140 D CA 0.496 54.673 54.000 0.295 0.000 0.907 140 D CB -0.251 40.711 40.800 0.270 0.000 0.899 140 D HN 0.433 nan 8.370 nan 0.000 0.527 141 I N 0.975 121.496 120.570 -0.082 0.000 2.248 141 I HA -0.289 3.881 4.170 0.001 0.000 0.248 141 I C 1.797 177.747 176.117 -0.277 0.000 1.107 141 I CA 1.584 62.447 61.300 -0.729 0.000 1.373 141 I CB 0.270 37.577 38.000 -1.154 0.000 1.055 141 I HN 0.117 nan 8.210 nan 0.000 0.418 142 V N -4.505 115.351 119.914 -0.097 0.000 3.392 142 V HA 0.397 4.518 4.120 0.001 0.000 0.294 142 V C 0.517 176.629 176.094 0.031 0.000 1.561 142 V CA 0.044 62.320 62.300 -0.040 0.000 1.056 142 V CB -0.565 31.226 31.823 -0.052 0.000 0.882 142 V HN 0.326 nan 8.190 nan 0.000 0.440 143 S N 0.752 116.502 115.700 0.082 0.000 3.522 143 S HA -0.036 4.435 4.470 0.001 0.000 0.829 143 S C 0.086 174.761 174.600 0.126 0.000 1.219 143 S CA 0.525 58.800 58.200 0.125 0.000 1.016 143 S CB -0.624 62.633 63.200 0.096 0.000 0.587 143 S HN 2.336 nan 8.310 nan 0.000 0.357 144 S N 2.092 117.900 115.700 0.180 0.000 2.689 144 S HA 0.996 5.467 4.470 0.001 0.000 0.306 144 S C 0.388 175.063 174.600 0.125 0.000 1.104 144 S CA 0.041 58.346 58.200 0.175 0.000 0.973 144 S CB 1.953 65.358 63.200 0.341 0.000 1.121 144 S HN 1.832 nan 8.310 nan 0.000 0.523 145 G N -0.261 108.598 108.800 0.099 0.000 2.846 145 G HA2 0.632 4.593 3.960 0.001 0.000 0.299 145 G HA3 0.632 4.593 3.960 0.001 0.000 0.299 145 G C -0.717 174.219 174.900 0.060 0.000 1.242 145 G CA -0.776 44.366 45.100 0.070 0.000 0.800 145 G HN 0.941 nan 8.290 nan 0.000 0.538 146 R N -0.918 119.603 120.500 0.035 0.000 2.494 146 R HA 0.250 4.591 4.340 0.001 0.000 0.400 146 R C -0.440 175.859 176.300 -0.002 0.000 0.856 146 R CA -0.219 55.896 56.100 0.024 0.000 1.112 146 R CB -0.199 30.123 30.300 0.038 0.000 1.697 146 R HN 0.331 nan 8.270 nan 0.000 0.544 147 T N 2.581 117.121 114.554 -0.023 0.000 2.891 147 T HA -0.001 4.349 4.350 0.001 0.000 0.296 147 T C -0.136 174.512 174.700 -0.086 0.000 1.025 147 T CA 0.634 62.696 62.100 -0.063 0.000 1.149 147 T CB 0.772 69.580 68.868 -0.100 0.000 1.007 147 T HN 0.154 nan 8.240 nan 0.000 0.528 148 K N 2.573 122.921 120.400 -0.087 0.000 2.110 148 K HA 0.414 4.734 4.320 0.001 0.000 0.263 148 K C -0.113 176.373 176.600 -0.190 0.000 0.975 148 K CA -0.626 55.603 56.287 -0.096 0.000 0.895 148 K CB 1.357 33.841 32.500 -0.027 0.000 1.060 148 K HN 0.515 nan 8.250 nan 0.000 0.448 149 I N 3.228 123.646 120.570 -0.252 0.000 2.291 149 I HA 0.042 4.213 4.170 0.001 0.000 0.292 149 I C 0.813 176.746 176.117 -0.307 0.000 1.064 149 I CA 0.286 61.328 61.300 -0.431 0.000 1.269 149 I CB 0.636 38.221 38.000 -0.692 0.000 1.418 149 I HN 0.726 nan 8.210 nan 0.000 0.485 150 E N 2.422 122.620 120.200 -0.003 0.000 2.756 150 E HA 0.042 4.392 4.350 0.001 0.000 0.192 150 E C 0.677 177.442 176.600 0.275 0.000 1.022 150 E CA 0.085 56.601 56.400 0.194 0.000 1.224 150 E CB 0.253 30.053 29.700 0.167 0.000 1.252 150 E HN 0.699 nan 8.360 nan 0.000 0.494 151 T N 0.146 114.815 114.554 0.191 0.000 2.795 151 T HA -0.020 4.330 4.350 0.001 0.000 0.314 151 T C 1.043 175.816 174.700 0.122 0.000 1.069 151 T CA 0.051 62.178 62.100 0.045 0.000 1.071 151 T CB 1.327 70.059 68.868 -0.226 0.000 0.988 151 T HN 0.049 nan 8.240 nan 0.000 0.543 152 E N 0.072 120.308 120.200 0.059 0.000 2.106 152 E HA -0.176 4.175 4.350 0.001 0.000 0.192 152 E C 2.013 178.649 176.600 0.060 0.000 0.984 152 E CA 1.380 57.827 56.400 0.077 0.000 0.806 152 E CB -0.295 29.431 29.700 0.043 0.000 0.750 152 E HN 0.783 nan 8.360 nan 0.000 0.458 153 E N -0.029 120.154 120.200 -0.028 0.000 2.110 153 E HA -0.244 4.107 4.350 0.001 0.000 0.193 153 E C 1.670 178.268 176.600 -0.004 0.000 0.988 153 E CA 1.446 57.814 56.400 -0.054 0.000 0.804 153 E CB -0.260 29.358 29.700 -0.137 0.000 0.745 153 E HN 0.623 nan 8.360 nan 0.000 0.458 154 H N -1.484 117.569 119.070 -0.027 0.000 2.276 154 H HA -0.098 4.459 4.556 0.001 0.000 0.301 154 H C 2.007 177.238 175.328 -0.161 0.000 1.073 154 H CA 1.535 57.519 56.048 -0.107 0.000 1.311 154 H CB -0.164 29.495 29.762 -0.172 0.000 1.379 154 H HN 0.187 nan 8.280 nan 0.000 0.494 155 Y N 1.186 121.425 120.300 -0.103 0.000 2.241 155 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 155 Y C 2.381 178.162 175.900 -0.199 0.000 1.166 155 Y CA 1.190 59.033 58.100 -0.428 0.000 1.203 155 Y CB -0.127 37.729 38.460 -1.007 0.000 0.977 155 Y HN 0.326 nan 8.280 nan 0.000 0.529 156 N N -0.375 118.426 118.700 0.168 0.000 2.270 156 N HA -0.142 4.598 4.740 0.001 0.000 0.181 156 N C 1.764 177.414 175.510 0.233 0.000 1.016 156 N CA 0.745 53.957 53.050 0.269 0.000 0.870 156 N CB -0.024 38.580 38.487 0.195 0.000 0.979 156 N HN 0.311 nan 8.380 nan 0.000 0.431 157 K N 1.410 121.902 120.400 0.153 0.000 2.057 157 K HA 0.011 4.331 4.320 0.001 0.000 0.206 157 K C 2.046 178.758 176.600 0.186 0.000 1.050 157 K CA 0.581 56.971 56.287 0.171 0.000 0.935 157 K CB -0.267 32.296 32.500 0.106 0.000 0.715 157 K HN 0.073 nan 8.250 nan 0.000 0.439 158 A N 1.620 124.498 122.820 0.097 0.000 1.892 158 A HA -0.204 4.116 4.320 0.001 0.000 0.218 158 A C 2.163 179.886 177.584 0.232 0.000 1.188 158 A CA 1.564 53.642 52.037 0.069 0.000 0.631 158 A CB -0.655 18.317 19.000 -0.046 0.000 0.822 158 A HN 0.266 nan 8.150 nan 0.000 0.447 159 L N -1.783 119.676 121.223 0.393 0.000 2.056 159 L HA -0.047 4.294 4.340 0.001 0.000 0.207 159 L C 2.158 179.178 176.870 0.249 0.000 1.078 159 L CA 2.104 57.204 54.840 0.433 0.000 0.749 159 L CB -0.820 41.596 42.059 0.594 0.000 0.901 159 L HN 0.400 nan 8.230 nan 0.000 0.433 160 F N -0.383 119.638 119.950 0.120 0.000 2.046 160 F HA -0.240 4.287 4.527 0.001 0.000 0.297 160 F C 2.283 178.105 175.800 0.037 0.000 1.123 160 F CA 2.285 60.325 58.000 0.066 0.000 1.199 160 F CB -0.748 38.289 39.000 0.062 0.000 0.972 160 F HN -0.081 nan 8.300 nan 0.000 0.474 161 V N 0.600 120.555 119.914 0.068 0.000 2.392 161 V HA -0.329 3.792 4.120 0.001 0.000 0.249 161 V C 2.721 178.772 176.094 -0.071 0.000 1.059 161 V CA 1.764 64.039 62.300 -0.042 0.000 1.051 161 V CB -1.699 30.143 31.823 0.031 0.000 0.658 161 V HN 0.524 nan 8.190 nan 0.000 0.455 162 A N -0.625 122.174 122.820 -0.034 0.000 1.908 162 A HA -0.219 4.101 4.320 0.001 0.000 0.218 162 A C 2.361 179.885 177.584 -0.100 0.000 1.181 162 A CA 1.786 53.798 52.037 -0.042 0.000 0.627 162 A CB -0.386 18.593 19.000 -0.034 0.000 0.818 162 A HN 0.420 nan 8.150 nan 0.000 0.445 163 K N -0.202 120.117 120.400 -0.135 0.000 2.031 163 K HA -0.134 4.187 4.320 0.001 0.000 0.205 163 K C 1.960 178.441 176.600 -0.197 0.000 1.049 163 K CA 1.574 57.768 56.287 -0.155 0.000 0.939 163 K CB -0.318 32.102 32.500 -0.132 0.000 0.717 163 K HN 0.877 nan 8.250 nan 0.000 0.438 164 E N 0.313 120.330 120.200 -0.305 0.000 2.338 164 E HA -0.096 4.254 4.350 0.001 0.000 0.197 164 E C 1.066 177.533 176.600 -0.222 0.000 1.007 164 E CA 0.944 57.161 56.400 -0.306 0.000 0.849 164 E CB -0.035 29.382 29.700 -0.472 0.000 0.774 164 E HN 0.090 nan 8.360 nan 0.000 0.506 165 N N 0.746 119.322 118.700 -0.207 0.000 2.270 165 N HA 0.037 4.778 4.740 0.001 0.000 0.198 165 N C -0.536 174.841 175.510 -0.223 0.000 1.117 165 N CA 0.236 53.124 53.050 -0.270 0.000 0.845 165 N CB 0.178 38.500 38.487 -0.276 0.000 0.980 165 N HN 0.184 nan 8.380 nan 0.000 0.486 166 N N 0.394 119.013 118.700 -0.136 0.000 2.721 166 N HA -0.162 4.578 4.740 0.001 0.000 0.249 166 N C -0.950 174.539 175.510 -0.034 0.000 1.072 166 N CA 0.357 53.363 53.050 -0.073 0.000 0.710 166 N CB -1.123 37.338 38.487 -0.044 0.000 0.993 166 N HN 0.306 nan 8.380 nan 0.000 0.547 167 L N -0.182 121.017 121.223 -0.039 0.000 2.416 167 L HA 0.113 4.453 4.340 0.001 0.000 0.272 167 L C 1.337 178.201 176.870 -0.010 0.000 1.161 167 L CA 0.102 54.947 54.840 0.009 0.000 0.845 167 L CB 0.619 42.706 42.059 0.047 0.000 1.119 167 L HN 0.263 nan 8.230 nan 0.000 0.464 168 N N 1.299 119.997 118.700 -0.004 0.000 2.409 168 N HA 0.208 4.948 4.740 0.001 0.000 0.174 168 N C -0.034 175.481 175.510 0.009 0.000 1.037 168 N CA 0.338 53.387 53.050 -0.002 0.000 0.898 168 N CB 0.457 38.885 38.487 -0.099 0.000 1.010 168 N HN 0.722 nan 8.380 nan 0.000 0.445 169 A N 0.070 122.896 122.820 0.009 0.000 2.608 169 A HA 0.651 4.971 4.320 0.001 0.000 0.292 169 A C -1.798 175.845 177.584 0.097 0.000 1.066 169 A CA -0.587 51.481 52.037 0.053 0.000 0.676 169 A CB 1.014 20.021 19.000 0.012 0.000 1.277 169 A HN 0.004 nan 8.150 nan 0.000 0.413 170 I N 1.053 121.709 120.570 0.142 0.000 2.465 170 I HA 0.474 4.645 4.170 0.001 0.000 0.291 170 I C -0.932 175.256 176.117 0.117 0.000 1.014 170 I CA -0.440 60.952 61.300 0.153 0.000 1.093 170 I CB 1.921 40.029 38.000 0.180 0.000 1.267 170 I HN 0.505 nan 8.210 nan 0.000 0.431 171 I N 6.857 127.485 120.570 0.097 0.000 2.378 171 I HA 0.448 4.619 4.170 0.001 0.000 0.291 171 I C -0.586 175.570 176.117 0.065 0.000 0.992 171 I CA -0.454 60.887 61.300 0.068 0.000 1.154 171 I CB 1.593 39.614 38.000 0.035 0.000 1.315 171 I HN 0.331 nan 8.210 nan 0.000 0.448 172 I N 7.203 127.808 120.570 0.058 0.000 2.389 172 I HA 0.409 4.579 4.170 0.001 0.000 0.288 172 I C -0.521 175.626 176.117 0.049 0.000 0.999 172 I CA -0.490 60.837 61.300 0.045 0.000 1.129 172 I CB 1.852 39.875 38.000 0.039 0.000 1.288 172 I HN 0.395 nan 8.210 nan 0.000 0.444 173 I N 5.825 126.417 120.570 0.037 0.000 2.328 173 I HA 0.672 4.843 4.170 0.001 0.000 0.287 173 I C 0.512 176.674 176.117 0.074 0.000 1.012 173 I CA 0.185 61.531 61.300 0.076 0.000 1.195 173 I CB 1.312 39.346 38.000 0.056 0.000 1.350 173 I HN 0.760 nan 8.210 nan 0.000 0.464 174 G N 3.394 112.238 108.800 0.073 0.000 2.489 174 G HA2 0.561 4.522 3.960 0.001 0.000 0.305 174 G HA3 0.561 4.522 3.960 0.001 0.000 0.305 174 G C -0.622 174.285 174.900 0.011 0.000 1.311 174 G CA -0.171 44.961 45.100 0.054 0.000 0.813 174 G HN 0.663 nan 8.290 nan 0.000 0.480 175 G N -1.148 107.658 108.800 0.009 0.000 2.582 175 G HA2 0.410 4.370 3.960 0.001 0.000 0.232 175 G HA3 0.410 4.370 3.960 0.001 0.000 0.232 175 G C 0.516 175.417 174.900 0.003 0.000 1.458 175 G CA 0.642 45.738 45.100 -0.007 0.000 1.062 175 G HN 0.426 nan 8.290 nan 0.000 0.566 176 D N 0.217 120.619 120.400 0.003 0.000 2.104 176 D HA -0.118 4.523 4.640 0.001 0.000 0.194 176 D C 1.887 178.191 176.300 0.007 0.000 0.994 176 D CA 1.318 55.320 54.000 0.003 0.000 0.830 176 D CB -0.064 40.738 40.800 0.004 0.000 0.959 176 D HN 0.231 nan 8.370 nan 0.000 0.452 177 D N 0.182 120.590 120.400 0.013 0.000 2.183 177 D HA -0.090 4.551 4.640 0.001 0.000 0.203 177 D C 2.240 178.552 176.300 0.020 0.000 0.969 177 D CA 0.988 54.998 54.000 0.017 0.000 0.842 177 D CB -0.218 40.593 40.800 0.020 0.000 0.957 177 D HN 0.206 nan 8.370 nan 0.000 0.484 178 S N -0.051 115.661 115.700 0.021 0.000 2.446 178 S HA -0.000 4.470 4.470 0.001 0.000 0.225 178 S C 1.643 176.258 174.600 0.026 0.000 1.016 178 S CA 0.216 58.428 58.200 0.021 0.000 0.943 178 S CB -0.066 63.148 63.200 0.022 0.000 0.786 178 S HN 0.107 nan 8.310 nan 0.000 0.508 179 N N 1.679 120.393 118.700 0.023 0.000 2.270 179 N HA -0.045 4.695 4.740 0.001 0.000 0.181 179 N C 1.455 176.976 175.510 0.019 0.000 1.016 179 N CA 1.675 54.737 53.050 0.020 0.000 0.870 179 N CB -0.464 38.029 38.487 0.012 0.000 0.979 179 N HN 0.493 nan 8.380 nan 0.000 0.431 180 T N 1.250 115.816 114.554 0.020 0.000 2.674 180 T HA -0.095 4.256 4.350 0.001 0.000 0.265 180 T C 1.665 176.423 174.700 0.096 0.000 1.039 180 T CA 1.155 63.279 62.100 0.040 0.000 1.150 180 T CB -0.411 68.475 68.868 0.030 0.000 0.864 180 T HN 0.222 nan 8.240 nan 0.000 0.427 181 N N 1.261 120.008 118.700 0.078 0.000 2.137 181 N HA -0.068 4.673 4.740 0.001 0.000 0.190 181 N C 1.942 177.511 175.510 0.098 0.000 1.017 181 N CA 1.311 54.415 53.050 0.090 0.000 0.859 181 N CB -0.452 38.051 38.487 0.027 0.000 1.002 181 N HN 0.441 nan 8.380 nan 0.000 0.428 182 A N 0.318 123.181 122.820 0.071 0.000 1.933 182 A HA -0.015 4.306 4.320 0.001 0.000 0.218 182 A C 2.278 179.927 177.584 0.109 0.000 1.175 182 A CA 1.844 53.924 52.037 0.071 0.000 0.628 182 A CB -1.007 18.028 19.000 0.058 0.000 0.814 182 A HN 0.343 nan 8.150 nan 0.000 0.444 183 A N 0.152 123.049 122.820 0.128 0.000 1.877 183 A HA -0.091 4.229 4.320 0.001 0.000 0.216 183 A C 2.073 179.904 177.584 0.411 0.000 1.186 183 A CA 1.593 53.739 52.037 0.183 0.000 0.620 183 A CB -0.627 18.403 19.000 0.050 0.000 0.822 183 A HN 0.525 nan 8.150 nan 0.000 0.443 184 I N -0.947 119.881 120.570 0.429 0.000 2.546 184 I HA -0.148 4.022 4.170 0.001 0.000 0.255 184 I C 2.327 178.577 176.117 0.221 0.000 1.163 184 I CA 0.704 62.225 61.300 0.368 0.000 1.457 184 I CB -0.247 37.966 38.000 0.355 0.000 1.092 184 I HN 0.331 nan 8.210 nan 0.000 0.434 185 L N 1.350 122.685 121.223 0.187 0.000 2.072 185 L HA -0.008 4.332 4.340 0.001 0.000 0.205 185 L C 2.621 179.399 176.870 -0.153 0.000 1.079 185 L CA 1.844 56.684 54.840 -0.001 0.000 0.752 185 L CB -0.659 41.322 42.059 -0.130 0.000 0.906 185 L HN 0.155 nan 8.230 nan 0.000 0.436 186 A N -0.580 122.268 122.820 0.047 0.000 1.908 186 A HA -0.273 4.047 4.320 0.001 0.000 0.218 186 A C 2.257 179.947 177.584 0.177 0.000 1.181 186 A CA 1.887 54.015 52.037 0.152 0.000 0.627 186 A CB -0.733 18.373 19.000 0.177 0.000 0.818 186 A HN 0.547 nan 8.150 nan 0.000 0.445 187 E N -1.180 119.136 120.200 0.194 0.000 2.072 187 E HA -0.215 4.136 4.350 0.001 0.000 0.191 187 E C 1.792 178.427 176.600 0.059 0.000 0.985 187 E CA 1.661 58.156 56.400 0.158 0.000 0.801 187 E CB -0.569 29.244 29.700 0.189 0.000 0.750 187 E HN 0.666 nan 8.360 nan 0.000 0.452 188 Y N -0.076 120.149 120.300 -0.125 0.000 2.128 188 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 188 Y C 1.835 177.745 175.900 0.017 0.000 1.154 188 Y CA 2.162 60.153 58.100 -0.181 0.000 1.149 188 Y CB -0.461 37.789 38.460 -0.350 0.000 0.976 188 Y HN 0.118 nan 8.280 nan 0.000 0.505 189 F N -0.098 119.916 119.950 0.106 0.000 2.134 189 F HA -0.209 4.319 4.527 0.001 0.000 0.299 189 F C 2.364 178.136 175.800 -0.047 0.000 1.097 189 F CA 1.066 59.078 58.000 0.019 0.000 1.264 189 F CB -0.204 38.871 39.000 0.126 0.000 1.001 189 F HN -0.018 nan 8.300 nan 0.000 0.479 190 K N 1.048 121.560 120.400 0.187 0.000 2.155 190 K HA -0.139 4.182 4.320 0.001 0.000 0.203 190 K C 1.828 178.438 176.600 0.017 0.000 1.052 190 K CA 1.026 57.375 56.287 0.103 0.000 0.948 190 K CB -0.188 32.384 32.500 0.121 0.000 0.728 190 K HN 0.031 nan 8.250 nan 0.000 0.448 191 K N 0.103 120.477 120.400 -0.043 0.000 2.057 191 K HA -0.050 4.271 4.320 0.001 0.000 0.206 191 K C 0.536 177.056 176.600 -0.134 0.000 1.050 191 K CA 1.404 57.628 56.287 -0.105 0.000 0.935 191 K CB 0.058 32.458 32.500 -0.168 0.000 0.715 191 K HN 0.070 nan 8.250 nan 0.000 0.439 192 N N 0.196 118.782 118.700 -0.191 0.000 2.322 192 N HA 0.071 4.811 4.740 0.001 0.000 0.216 192 N C 0.181 175.643 175.510 -0.080 0.000 1.144 192 N CA 0.851 53.797 53.050 -0.172 0.000 0.830 192 N CB 0.894 39.204 38.487 -0.295 0.000 1.034 192 N HN 0.460 nan 8.380 nan 0.000 0.484 193 G N 0.724 109.498 108.800 -0.044 0.000 2.203 193 G HA2 -0.313 3.647 3.960 0.001 0.000 0.263 193 G HA3 -0.313 3.647 3.960 0.001 0.000 0.263 193 G C 0.148 175.041 174.900 -0.011 0.000 1.012 193 G CA 0.425 45.514 45.100 -0.018 0.000 0.749 193 G HN 0.379 nan 8.290 nan 0.000 0.512 194 E N -0.755 119.444 120.200 -0.002 0.000 2.314 194 E HA 0.588 4.938 4.350 0.001 0.000 0.262 194 E C 0.513 177.101 176.600 -0.019 0.000 1.093 194 E CA -0.686 55.695 56.400 -0.031 0.000 0.908 194 E CB 0.485 30.142 29.700 -0.073 0.000 1.091 194 E HN 0.115 nan 8.360 nan 0.000 0.425 195 N N 1.219 119.884 118.700 -0.058 0.000 2.660 195 N HA 0.286 5.026 4.740 0.001 0.000 0.316 195 N C -1.565 173.929 175.510 -0.027 0.000 1.774 195 N CA -0.104 52.937 53.050 -0.015 0.000 0.946 195 N CB -0.034 38.451 38.487 -0.003 0.000 1.322 195 N HN 0.316 nan 8.380 nan 0.000 0.492 196 I N 0.851 121.359 120.570 -0.103 0.000 2.362 196 I HA 0.285 4.455 4.170 0.001 0.000 0.289 196 I C 0.085 176.283 176.117 0.135 0.000 0.994 196 I CA -0.750 60.481 61.300 -0.114 0.000 1.158 196 I CB 1.668 39.334 38.000 -0.557 0.000 1.315 196 I HN -0.046 nan 8.210 nan 0.000 0.451 197 Q N 4.485 124.382 119.800 0.161 0.000 2.259 197 Q HA 0.581 4.922 4.340 0.001 0.000 0.246 197 Q C -1.019 175.120 176.000 0.232 0.000 0.920 197 Q CA -0.578 55.349 55.803 0.208 0.000 0.895 197 Q CB 2.372 31.209 28.738 0.166 0.000 1.220 197 Q HN 0.428 nan 8.270 nan 0.000 0.439 198 V N 3.521 123.578 119.914 0.239 0.000 2.487 198 V HA 0.455 4.576 4.120 0.001 0.000 0.298 198 V C -0.625 175.562 176.094 0.156 0.000 1.028 198 V CA -0.758 61.662 62.300 0.200 0.000 0.860 198 V CB 1.449 33.391 31.823 0.199 0.000 0.991 198 V HN 0.637 nan 8.190 nan 0.000 0.427 199 I N 3.453 124.097 120.570 0.124 0.000 2.474 199 I HA 0.652 4.822 4.170 0.001 0.000 0.294 199 I C 0.645 176.815 176.117 0.089 0.000 1.005 199 I CA -0.142 61.224 61.300 0.111 0.000 1.113 199 I CB 1.875 39.927 38.000 0.087 0.000 1.289 199 I HN 0.724 nan 8.210 nan 0.000 0.436 200 G N 4.532 113.383 108.800 0.085 0.000 2.410 200 G HA2 0.630 4.591 3.960 0.001 0.000 0.330 200 G HA3 0.630 4.591 3.960 0.001 0.000 0.330 200 G C -1.092 173.853 174.900 0.074 0.000 1.142 200 G CA -0.355 44.787 45.100 0.070 0.000 0.902 200 G HN 0.328 nan 8.290 nan 0.000 0.491 201 V N 2.448 122.411 119.914 0.081 0.000 2.577 201 V HA 0.420 4.541 4.120 0.001 0.000 0.303 201 V C -2.223 173.947 176.094 0.126 0.000 1.042 201 V CA -1.652 60.714 62.300 0.108 0.000 0.872 201 V CB 2.605 34.505 31.823 0.127 0.000 0.998 201 V HN 0.696 nan 8.190 nan 0.000 0.423 202 P HA 0.204 nan 4.420 nan 0.000 0.273 202 P C -0.764 176.515 177.300 -0.036 0.000 1.428 202 P CA -0.160 62.981 63.100 0.068 0.000 0.995 202 P CB 0.503 32.259 31.700 0.094 0.000 1.286 203 K N 2.892 123.165 120.400 -0.212 0.000 2.265 203 K HA 0.542 4.862 4.320 0.001 0.000 0.267 203 K C -1.101 175.286 176.600 -0.355 0.000 0.994 203 K CA -0.262 55.615 56.287 -0.682 0.000 0.860 203 K CB 1.067 33.211 32.500 -0.593 0.000 1.099 203 K HN 0.363 nan 8.250 nan 0.000 0.448 204 T N 3.850 118.204 114.554 -0.334 0.000 3.802 204 T HA 0.131 4.481 4.350 0.001 0.000 0.397 204 T C 0.854 175.535 174.700 -0.032 0.000 1.404 204 T CA -0.710 61.302 62.100 -0.147 0.000 1.151 204 T CB 0.315 69.144 68.868 -0.065 0.000 1.329 204 T HN 0.615 nan 8.240 nan 0.000 0.474 205 I N 0.888 121.464 120.570 0.009 0.000 2.850 205 I HA 0.141 4.311 4.170 0.001 0.000 0.266 205 I C 0.983 177.272 176.117 0.286 0.000 1.257 205 I CA 1.072 62.454 61.300 0.137 0.000 1.465 205 I CB -0.053 37.988 38.000 0.068 0.000 1.091 205 I HN 0.422 nan 8.210 nan 0.000 0.467 206 D N 1.917 122.433 120.400 0.192 0.000 2.339 206 D HA 0.194 4.834 4.640 0.001 0.000 0.217 206 D C 1.516 177.894 176.300 0.130 0.000 1.050 206 D CA 0.966 55.104 54.000 0.229 0.000 0.856 206 D CB 0.572 41.462 40.800 0.151 0.000 0.922 206 D HN 0.476 nan 8.370 nan 0.000 0.518 207 A N 2.312 125.093 122.820 -0.066 0.000 2.832 207 A HA -0.231 4.089 4.320 0.001 0.000 0.280 207 A C 0.892 178.217 177.584 -0.433 0.000 1.464 207 A CA 1.304 53.065 52.037 -0.460 0.000 0.804 207 A CB -1.984 16.292 19.000 -1.208 0.000 1.020 207 A HN 0.361 nan 8.150 nan 0.000 0.563 208 D N -1.580 118.749 120.400 -0.118 0.000 2.340 208 D HA 0.374 5.014 4.640 0.001 0.000 0.217 208 D C 0.261 176.542 176.300 -0.032 0.000 1.081 208 D CA 0.141 54.137 54.000 -0.007 0.000 0.842 208 D CB 0.102 40.959 40.800 0.096 0.000 0.934 208 D HN 0.742 nan 8.370 nan 0.000 0.511 209 L N 1.798 122.975 121.223 -0.077 0.000 2.318 209 L HA 0.542 4.882 4.340 0.001 0.000 0.277 209 L C -0.818 176.009 176.870 -0.072 0.000 1.008 209 L CA -0.412 54.398 54.840 -0.051 0.000 0.846 209 L CB 0.317 42.357 42.059 -0.032 0.000 1.220 209 L HN 0.253 nan 8.230 nan 0.000 0.423 210 R N 3.507 123.969 120.500 -0.063 0.000 2.828 210 R HA 0.584 4.924 4.340 0.001 0.000 0.280 210 R C -1.803 174.474 176.300 -0.039 0.000 1.020 210 R CA -0.686 55.377 56.100 -0.062 0.000 0.855 210 R CB 1.128 31.349 30.300 -0.132 0.000 1.278 210 R HN 0.661 nan 8.270 nan 0.000 0.495 211 N N 0.037 118.717 118.700 -0.032 0.000 3.575 211 N HA 0.088 4.828 4.740 0.001 0.000 0.343 211 N C -0.844 174.606 175.510 -0.100 0.000 1.574 211 N CA -0.538 52.490 53.050 -0.037 0.000 0.832 211 N CB 0.197 38.697 38.487 0.023 0.000 2.151 211 N HN 0.463 nan 8.380 nan 0.000 0.552 212 D N -0.535 119.734 120.400 -0.218 0.000 2.264 212 D HA -0.049 4.592 4.640 0.001 0.000 0.208 212 D C 1.173 177.191 176.300 -0.471 0.000 0.966 212 D CA 1.475 55.237 54.000 -0.397 0.000 0.864 212 D CB -0.137 40.325 40.800 -0.564 0.000 0.933 212 D HN 0.420 nan 8.370 nan 0.000 0.499 213 H N -0.755 118.303 119.070 -0.020 0.000 2.506 213 H HA 0.179 4.735 4.556 0.001 0.000 0.289 213 H C 0.526 175.849 175.328 -0.009 0.000 1.009 213 H CA 0.035 56.073 56.048 -0.016 0.000 1.303 213 H CB 0.981 30.732 29.762 -0.017 0.000 1.453 213 H HN 0.043 nan 8.280 nan 0.000 0.526 214 I N 3.111 123.744 120.570 0.104 0.000 2.291 214 I HA 0.047 4.217 4.170 0.001 0.000 0.292 214 I C 1.038 177.160 176.117 0.009 0.000 1.064 214 I CA 0.161 61.503 61.300 0.070 0.000 1.269 214 I CB 0.964 39.010 38.000 0.076 0.000 1.418 214 I HN 0.226 nan 8.210 nan 0.000 0.485 215 E N 4.245 124.437 120.200 -0.013 0.000 2.152 215 E HA -0.010 4.341 4.350 0.001 0.000 0.192 215 E C 0.048 176.604 176.600 -0.073 0.000 0.983 215 E CA 1.008 57.373 56.400 -0.058 0.000 0.818 215 E CB 0.477 30.125 29.700 -0.087 0.000 0.758 215 E HN 0.485 nan 8.360 nan 0.000 0.467 216 I N -0.715 119.837 120.570 -0.031 0.000 2.882 216 I HA 0.027 4.198 4.170 0.001 0.000 0.298 216 I C -1.146 175.067 176.117 0.159 0.000 1.462 216 I CA -0.690 60.601 61.300 -0.015 0.000 1.000 216 I CB 1.978 39.983 38.000 0.008 0.000 1.340 216 I HN -0.103 nan 8.210 nan 0.000 0.462 217 S N 4.943 120.704 115.700 0.100 0.000 2.617 217 S HA 0.580 5.050 4.470 0.001 0.000 0.269 217 S C -0.094 174.739 174.600 0.387 0.000 1.292 217 S CA -0.557 57.748 58.200 0.175 0.000 1.010 217 S CB 0.575 63.771 63.200 -0.006 0.000 0.944 217 S HN 0.603 nan 8.310 nan 0.000 0.536 218 F N 0.471 120.593 119.950 0.287 0.000 2.443 218 F HA 0.631 5.159 4.527 0.000 0.000 0.353 218 F C 1.200 177.152 175.800 0.253 0.000 1.101 218 F CA 0.139 58.313 58.000 0.291 0.000 1.226 218 F CB 0.067 39.079 39.000 0.021 0.000 1.140 218 F HN 0.989 nan 8.300 nan 0.000 0.557 219 G N 3.794 112.906 108.800 0.520 0.000 2.278 219 G HA2 -0.360 3.600 3.960 0.001 0.000 0.210 219 G HA3 -0.360 3.600 3.960 0.001 0.000 0.210 219 G C 0.556 175.595 174.900 0.232 0.000 1.000 219 G CA 0.182 45.477 45.100 0.325 0.000 0.635 219 G HN 0.838 nan 8.290 nan 0.000 0.495 220 F N 2.203 122.227 119.950 0.124 0.000 2.134 220 F HA 0.039 4.566 4.527 0.001 0.000 0.299 220 F C 2.130 177.957 175.800 0.045 0.000 1.097 220 F CA 2.391 60.431 58.000 0.066 0.000 1.264 220 F CB -0.098 38.935 39.000 0.055 0.000 1.001 220 F HN 0.250 nan 8.300 nan 0.000 0.479 221 D N -0.403 120.069 120.400 0.119 0.000 2.104 221 D HA -0.192 4.449 4.640 0.001 0.000 0.194 221 D C 2.068 178.308 176.300 -0.100 0.000 0.994 221 D CA 1.884 55.859 54.000 -0.040 0.000 0.830 221 D CB 0.005 40.889 40.800 0.140 0.000 0.959 221 D HN 0.384 nan 8.370 nan 0.000 0.452 222 S N 0.219 115.926 115.700 0.012 0.000 2.371 222 S HA -0.027 4.443 4.470 0.001 0.000 0.224 222 S C 2.157 176.637 174.600 -0.199 0.000 1.029 222 S CA 0.962 59.143 58.200 -0.031 0.000 0.978 222 S CB -0.165 63.083 63.200 0.080 0.000 0.833 222 S HN 0.453 nan 8.310 nan 0.000 0.466 223 A N 1.881 124.539 122.820 -0.270 0.000 1.877 223 A HA -0.132 4.188 4.320 0.001 0.000 0.216 223 A C 2.451 179.524 177.584 -0.852 0.000 1.186 223 A CA 2.182 53.874 52.037 -0.575 0.000 0.620 223 A CB -1.489 17.264 19.000 -0.412 0.000 0.822 223 A HN 0.627 nan 8.150 nan 0.000 0.443 224 T N -2.050 112.158 114.554 -0.577 0.000 2.867 224 T HA -0.093 4.257 4.350 0.001 0.000 0.268 224 T C 1.788 176.297 174.700 -0.317 0.000 1.057 224 T CA 1.550 63.393 62.100 -0.429 0.000 1.136 224 T CB -0.265 68.266 68.868 -0.561 0.000 0.874 224 T HN 0.497 nan 8.240 nan 0.000 0.466 225 K N 0.763 120.976 120.400 -0.311 0.000 2.057 225 K HA 0.082 4.403 4.320 0.001 0.000 0.207 225 K C 2.213 178.680 176.600 -0.221 0.000 1.049 225 K CA 1.549 57.701 56.287 -0.225 0.000 0.931 225 K CB -0.374 32.014 32.500 -0.187 0.000 0.714 225 K HN 0.417 nan 8.250 nan 0.000 0.440 226 I N -0.180 120.212 120.570 -0.296 0.000 2.202 226 I HA -0.279 3.891 4.170 0.001 0.000 0.242 226 I C 1.914 177.896 176.117 -0.226 0.000 1.091 226 I CA 1.423 62.557 61.300 -0.276 0.000 1.368 226 I CB -0.432 37.374 38.000 -0.323 0.000 1.058 226 I HN 0.189 nan 8.210 nan 0.000 0.410 227 Y N 0.607 120.792 120.300 -0.192 0.000 2.224 227 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 227 Y C 2.877 178.677 175.900 -0.166 0.000 1.146 227 Y CA 0.801 58.785 58.100 -0.193 0.000 1.182 227 Y CB -0.426 37.991 38.460 -0.071 0.000 0.983 227 Y HN 0.109 nan 8.280 nan 0.000 0.524 228 S N -0.255 115.437 115.700 -0.013 0.000 2.406 228 S HA -0.182 4.288 4.470 0.001 0.000 0.228 228 S C 1.844 176.393 174.600 -0.085 0.000 1.020 228 S CA 1.116 59.285 58.200 -0.052 0.000 0.965 228 S CB -0.223 62.925 63.200 -0.087 0.000 0.798 228 S HN 0.527 nan 8.310 nan 0.000 0.488 229 E N 1.701 121.834 120.200 -0.112 0.000 2.051 229 E HA -0.154 4.197 4.350 0.001 0.000 0.192 229 E C 1.933 178.455 176.600 -0.130 0.000 0.991 229 E CA 1.025 57.357 56.400 -0.114 0.000 0.799 229 E CB -0.251 29.372 29.700 -0.128 0.000 0.748 229 E HN 0.438 nan 8.360 nan 0.000 0.449 230 L N 0.534 121.642 121.223 -0.191 0.000 2.046 230 L HA -0.171 4.170 4.340 0.001 0.000 0.208 230 L C 2.730 179.508 176.870 -0.153 0.000 1.077 230 L CA 0.975 55.659 54.840 -0.260 0.000 0.747 230 L CB -0.436 41.257 42.059 -0.611 0.000 0.896 230 L HN 0.234 nan 8.230 nan 0.000 0.432 231 I N 0.027 120.550 120.570 -0.079 0.000 2.179 231 I HA -0.192 3.978 4.170 0.001 0.000 0.242 231 I C 2.696 178.764 176.117 -0.081 0.000 1.088 231 I CA 1.439 62.719 61.300 -0.033 0.000 1.357 231 I CB -0.867 37.147 38.000 0.024 0.000 1.051 231 I HN 0.251 nan 8.210 nan 0.000 0.409 232 G N 0.979 109.740 108.800 -0.064 0.000 2.476 232 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 232 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 232 G C 1.412 176.342 174.900 0.049 0.000 1.164 232 G CA 1.053 46.157 45.100 0.005 0.000 0.768 232 G HN 0.310 nan 8.290 nan 0.000 0.560 233 N N 0.597 119.267 118.700 -0.050 0.000 2.104 233 N HA -0.063 4.677 4.740 0.001 0.000 0.190 233 N C 2.253 177.666 175.510 -0.161 0.000 1.024 233 N CA 0.802 53.786 53.050 -0.109 0.000 0.853 233 N CB -0.475 37.937 38.487 -0.125 0.000 1.008 233 N HN 0.342 nan 8.380 nan 0.000 0.424 234 L N -0.025 121.072 121.223 -0.210 0.000 2.083 234 L HA -0.157 4.183 4.340 0.001 0.000 0.209 234 L C 2.302 179.011 176.870 -0.270 0.000 1.083 234 L CA 0.790 55.422 54.840 -0.346 0.000 0.752 234 L CB -0.504 41.270 42.059 -0.475 0.000 0.899 234 L HN 0.215 nan 8.230 nan 0.000 0.433 235 C N -0.566 118.572 119.300 -0.270 0.000 2.429 235 C HA -0.173 4.287 4.460 0.001 0.000 0.277 235 C C 2.994 177.829 174.990 -0.257 0.000 1.262 235 C CA 0.806 59.517 59.018 -0.512 0.000 1.733 235 C CB -0.963 26.267 27.740 -0.850 0.000 2.010 235 C HN 0.460 nan 8.230 nan 0.000 0.483 236 R N 0.838 121.292 120.500 -0.077 0.000 2.090 236 R HA -0.116 4.224 4.340 0.001 0.000 0.228 236 R C 1.739 177.943 176.300 -0.159 0.000 1.110 236 R CA 1.785 57.777 56.100 -0.179 0.000 0.973 236 R CB -0.383 29.589 30.300 -0.547 0.000 0.869 236 R HN 0.552 nan 8.270 nan 0.000 0.440 237 D N -0.437 119.880 120.400 -0.138 0.000 2.117 237 D HA -0.086 4.555 4.640 0.001 0.000 0.198 237 D C 1.707 177.985 176.300 -0.036 0.000 0.982 237 D CA 1.406 55.359 54.000 -0.078 0.000 0.828 237 D CB 0.034 40.803 40.800 -0.052 0.000 0.967 237 D HN 0.347 nan 8.370 nan 0.000 0.464 238 A N 0.083 122.900 122.820 -0.005 0.000 1.883 238 A HA -0.193 4.127 4.320 0.001 0.000 0.217 238 A C 2.130 179.492 177.584 -0.370 0.000 1.186 238 A CA 1.870 53.918 52.037 0.019 0.000 0.624 238 A CB -0.752 18.367 19.000 0.198 0.000 0.822 238 A HN 0.336 nan 8.150 nan 0.000 0.444 239 M N 0.387 119.825 119.600 -0.269 0.000 2.149 239 M HA -0.103 4.377 4.480 0.001 0.000 0.261 239 M C 2.099 178.178 176.300 -0.368 0.000 1.064 239 M CA 2.207 57.289 55.300 -0.363 0.000 1.102 239 M CB -0.509 32.151 32.600 0.101 0.000 1.369 239 M HN 0.333 nan 8.290 nan 0.000 0.408 240 S N -0.852 114.710 115.700 -0.230 0.000 2.383 240 S HA -0.085 4.385 4.470 0.001 0.000 0.227 240 S C 1.814 176.304 174.600 -0.183 0.000 1.026 240 S CA 1.726 59.823 58.200 -0.171 0.000 0.981 240 S CB -0.671 62.457 63.200 -0.120 0.000 0.818 240 S HN 0.780 nan 8.310 nan 0.000 0.472 241 T N -1.427 113.002 114.554 -0.209 0.000 2.985 241 T HA 0.267 4.618 4.350 0.001 0.000 0.254 241 T C 0.242 174.796 174.700 -0.243 0.000 1.021 241 T CA -0.280 61.715 62.100 -0.176 0.000 0.957 241 T CB -0.318 68.487 68.868 -0.105 0.000 1.047 241 T HN 0.256 nan 8.240 nan 0.000 0.511 242 K N 2.016 122.168 120.400 -0.414 0.000 3.278 242 K HA -0.229 4.091 4.320 0.001 0.000 0.270 242 K C 0.523 177.061 176.600 -0.105 0.000 0.955 242 K CA 1.187 57.195 56.287 -0.465 0.000 0.723 242 K CB -1.450 30.857 32.500 -0.322 0.000 1.382 242 K HN 0.795 nan 8.250 nan 0.000 0.461 243 K N -1.711 118.604 120.400 -0.142 0.000 2.589 243 K HA 0.097 4.417 4.320 0.001 0.000 0.218 243 K C -0.285 176.214 176.600 -0.170 0.000 1.468 243 K CA -0.427 55.747 56.287 -0.187 0.000 1.002 243 K CB 0.543 32.806 32.500 -0.394 0.000 1.200 243 K HN 0.180 nan 8.250 nan 0.000 0.614 244 Y N 0.310 120.644 120.300 0.057 0.000 2.393 244 Y HA 0.395 4.945 4.550 0.001 0.000 0.341 244 Y C -1.018 174.840 175.900 -0.070 0.000 0.988 244 Y CA -1.319 56.748 58.100 -0.055 0.000 1.078 244 Y CB 1.386 39.690 38.460 -0.260 0.000 1.203 244 Y HN -0.049 nan 8.280 nan 0.000 0.453 245 W N 4.455 125.815 121.300 0.099 0.000 2.283 245 W HA 0.293 4.954 4.660 0.001 0.000 0.317 245 W C -0.267 176.306 176.519 0.091 0.000 1.042 245 W CA -0.375 57.051 57.345 0.135 0.000 1.348 245 W CB 0.299 29.913 29.460 0.256 0.000 1.216 245 W HN 0.401 nan 8.180 nan 0.000 0.404 246 H N 3.887 123.166 119.070 0.349 0.000 2.620 246 H HA 0.197 4.753 4.556 0.000 0.000 0.313 246 H C -0.806 174.714 175.328 0.320 0.000 1.075 246 H CA -0.236 56.034 56.048 0.370 0.000 1.397 246 H CB 0.805 30.725 29.762 0.262 0.000 1.446 246 H HN 0.129 nan 8.280 nan 0.000 0.493 247 F N 2.140 122.318 119.950 0.381 0.000 2.411 247 F HA 0.221 4.748 4.527 0.001 0.000 0.352 247 F C 0.124 176.070 175.800 0.242 0.000 1.123 247 F CA -0.700 57.475 58.000 0.292 0.000 1.044 247 F CB 1.432 40.560 39.000 0.213 0.000 1.135 247 F HN 0.154 nan 8.300 nan 0.000 0.461 248 V N 4.287 124.381 119.914 0.299 0.000 2.350 248 V HA 0.317 4.438 4.120 0.001 0.000 0.285 248 V C -0.196 175.965 176.094 0.111 0.000 1.014 248 V CA -1.154 61.246 62.300 0.167 0.000 0.831 248 V CB 1.414 33.323 31.823 0.144 0.000 1.000 248 V HN 0.617 nan 8.190 nan 0.000 0.433 249 K N 5.197 125.630 120.400 0.055 0.000 2.172 249 K HA 0.706 5.026 4.320 0.001 0.000 0.276 249 K C -1.208 175.479 176.600 0.144 0.000 1.013 249 K CA -0.531 55.767 56.287 0.019 0.000 0.913 249 K CB 1.030 33.398 32.500 -0.220 0.000 1.055 249 K HN 0.610 nan 8.250 nan 0.000 0.461 250 L N 4.979 126.254 121.223 0.087 0.000 2.329 250 L HA 0.430 4.771 4.340 0.001 0.000 0.279 250 L C 0.278 177.225 176.870 0.129 0.000 1.014 250 L CA -0.968 53.882 54.840 0.016 0.000 0.814 250 L CB 1.756 43.736 42.059 -0.132 0.000 1.257 250 L HN 0.741 nan 8.230 nan 0.000 0.424 251 M N 2.492 122.153 119.600 0.102 0.000 2.252 251 M HA 0.406 4.886 4.480 0.001 0.000 0.329 251 M C 0.318 176.664 176.300 0.077 0.000 1.101 251 M CA 0.984 56.360 55.300 0.126 0.000 1.117 251 M CB 0.417 32.929 32.600 -0.147 0.000 1.563 251 M HN 0.763 nan 8.290 nan 0.000 0.445 252 G N 4.349 113.202 108.800 0.088 0.000 3.438 252 G HA2 -0.100 3.860 3.960 0.001 0.000 0.684 252 G HA3 -0.100 3.860 3.960 0.001 0.000 0.684 252 G C -0.390 174.556 174.900 0.076 0.000 1.192 252 G CA -0.701 44.446 45.100 0.079 0.000 1.013 252 G HN 0.899 nan 8.290 nan 0.000 0.530 253 R N 1.015 121.567 120.500 0.086 0.000 2.362 253 R HA 0.179 4.519 4.340 0.001 0.000 0.227 253 R C 2.303 178.703 176.300 0.167 0.000 0.905 253 R CA 0.754 56.916 56.100 0.104 0.000 1.067 253 R CB 0.415 30.777 30.300 0.103 0.000 1.078 253 R HN 0.639 nan 8.270 nan 0.000 0.516 254 S N -0.684 115.101 115.700 0.141 0.000 2.468 254 S HA 0.323 4.793 4.470 0.001 0.000 0.226 254 S C 0.792 175.497 174.600 0.174 0.000 1.051 254 S CA 0.118 58.433 58.200 0.193 0.000 0.943 254 S CB 0.639 63.921 63.200 0.137 0.000 0.810 254 S HN 0.176 nan 8.310 nan 0.000 0.509 255 A N 0.344 123.182 122.820 0.030 0.000 2.588 255 A HA 0.779 5.100 4.320 0.001 0.000 0.290 255 A C -0.105 177.364 177.584 -0.192 0.000 1.136 255 A CA -0.369 51.594 52.037 -0.124 0.000 0.681 255 A CB 0.683 19.625 19.000 -0.096 0.000 1.282 255 A HN 0.130 nan 8.150 nan 0.000 0.421 256 S N 0.181 115.694 115.700 -0.312 0.000 2.575 256 S HA 0.122 4.592 4.470 0.001 0.000 0.237 256 S C 0.973 175.515 174.600 -0.097 0.000 0.975 256 S CA -0.274 57.807 58.200 -0.198 0.000 0.960 256 S CB -0.454 62.617 63.200 -0.215 0.000 0.822 256 S HN 0.668 nan 8.310 nan 0.000 0.472 257 H N 1.131 120.231 119.070 0.050 0.000 2.290 257 H HA -0.056 4.500 4.556 0.000 0.000 0.298 257 H C 2.192 177.727 175.328 0.346 0.000 1.087 257 H CA 1.526 57.648 56.048 0.124 0.000 1.291 257 H CB -0.493 29.258 29.762 -0.019 0.000 1.369 257 H HN 0.238 nan 8.280 nan 0.000 0.492 258 V N 1.297 121.508 119.914 0.496 0.000 2.295 258 V HA -0.256 3.865 4.120 0.001 0.000 0.246 258 V C 2.900 179.107 176.094 0.188 0.000 1.049 258 V CA 1.638 64.160 62.300 0.370 0.000 1.024 258 V CB -1.120 30.894 31.823 0.320 0.000 0.648 258 V HN 0.478 nan 8.190 nan 0.000 0.447 259 A N -0.116 122.771 122.820 0.111 0.000 1.883 259 A HA -0.228 4.093 4.320 0.001 0.000 0.217 259 A C 2.187 179.770 177.584 -0.003 0.000 1.186 259 A CA 2.247 54.306 52.037 0.037 0.000 0.624 259 A CB -0.685 18.310 19.000 -0.008 0.000 0.822 259 A HN 0.442 nan 8.150 nan 0.000 0.444 260 L N 0.021 121.238 121.223 -0.010 0.000 2.012 260 L HA -0.179 4.161 4.340 0.001 0.000 0.210 260 L C 2.336 179.236 176.870 0.049 0.000 1.073 260 L CA 2.915 57.723 54.840 -0.053 0.000 0.748 260 L CB -0.788 41.285 42.059 0.024 0.000 0.891 260 L HN 0.546 nan 8.230 nan 0.000 0.431 261 E N -0.765 119.521 120.200 0.144 0.000 2.051 261 E HA -0.216 4.134 4.350 0.001 0.000 0.192 261 E C 2.214 178.837 176.600 0.039 0.000 0.991 261 E CA 2.146 58.621 56.400 0.125 0.000 0.799 261 E CB -0.756 29.034 29.700 0.151 0.000 0.748 261 E HN 0.614 nan 8.360 nan 0.000 0.449 262 C N 0.559 119.877 119.300 0.029 0.000 2.413 262 C HA -0.009 4.452 4.460 0.001 0.000 0.277 262 C C 2.797 177.787 174.990 0.001 0.000 1.265 262 C CA 0.835 59.860 59.018 0.012 0.000 1.752 262 C CB -1.428 26.345 27.740 0.056 0.000 1.998 262 C HN 0.616 nan 8.230 nan 0.000 0.489 263 A N 0.695 123.528 122.820 0.023 0.000 1.877 263 A HA -0.104 4.217 4.320 0.001 0.000 0.216 263 A C 2.104 179.736 177.584 0.080 0.000 1.186 263 A CA 1.498 53.575 52.037 0.068 0.000 0.620 263 A CB -0.619 18.411 19.000 0.049 0.000 0.822 263 A HN 0.620 nan 8.150 nan 0.000 0.443 264 L N -0.803 120.505 121.223 0.142 0.000 2.131 264 L HA -0.160 4.181 4.340 0.001 0.000 0.210 264 L C 2.377 179.244 176.870 -0.005 0.000 1.092 264 L CA 1.139 56.093 54.840 0.191 0.000 0.759 264 L CB -0.409 41.778 42.059 0.212 0.000 0.903 264 L HN 0.247 nan 8.230 nan 0.000 0.435 265 K N -0.334 120.018 120.400 -0.079 0.000 2.228 265 K HA -0.038 4.282 4.320 0.001 0.000 0.202 265 K C 1.916 178.322 176.600 -0.323 0.000 1.051 265 K CA 1.735 57.917 56.287 -0.174 0.000 0.960 265 K CB -0.092 32.334 32.500 -0.124 0.000 0.743 265 K HN 0.477 nan 8.250 nan 0.000 0.458 266 T N -4.058 110.300 114.554 -0.326 0.000 2.958 266 T HA 0.053 4.403 4.350 0.001 0.000 0.256 266 T C -0.152 174.312 174.700 -0.393 0.000 0.983 266 T CA -0.349 61.542 62.100 -0.349 0.000 0.924 266 T CB -0.017 68.752 68.868 -0.165 0.000 1.136 266 T HN 0.123 nan 8.240 nan 0.000 0.506 267 H N 2.024 120.734 119.070 -0.599 0.000 2.750 267 H HA -0.059 4.497 4.556 0.000 0.000 0.327 267 H C -2.627 172.558 175.328 -0.239 0.000 1.199 267 H CA 0.408 55.866 56.048 -0.984 0.000 1.149 267 H CB -2.180 26.814 29.762 -1.280 0.000 1.543 267 H HN 0.445 nan 8.280 nan 0.000 0.427 268 P HA 0.031 nan 4.420 nan 0.000 0.273 268 P C 0.583 178.083 177.300 0.333 0.000 1.250 268 P CA -0.200 63.056 63.100 0.260 0.000 0.793 268 P CB 0.860 32.674 31.700 0.190 0.000 1.011 269 N N -0.308 118.585 118.700 0.321 0.000 2.270 269 N HA 0.018 4.758 4.740 0.001 0.000 0.181 269 N C 0.359 176.045 175.510 0.294 0.000 1.016 269 N CA 0.931 54.148 53.050 0.280 0.000 0.870 269 N CB -0.225 38.398 38.487 0.226 0.000 0.979 269 N HN 0.401 nan 8.380 nan 0.000 0.431 270 I N -0.633 120.111 120.570 0.290 0.000 2.619 270 I HA 0.328 4.498 4.170 0.001 0.000 0.292 270 I C -1.364 174.913 176.117 0.267 0.000 1.100 270 I CA -0.938 60.518 61.300 0.260 0.000 1.043 270 I CB 2.487 40.602 38.000 0.191 0.000 1.239 270 I HN -0.070 nan 8.210 nan 0.000 0.420 271 C N 7.594 127.090 119.300 0.327 0.000 2.516 271 C HA 0.585 5.046 4.460 0.001 0.000 0.338 271 C C -0.866 174.272 174.990 0.247 0.000 1.132 271 C CA -0.416 58.747 59.018 0.241 0.000 1.310 271 C CB 0.613 28.438 27.740 0.141 0.000 1.898 271 C HN 0.594 nan 8.230 nan 0.000 0.452 272 I N 6.658 127.332 120.570 0.172 0.000 2.331 272 I HA 0.361 4.531 4.170 0.001 0.000 0.292 272 I C 0.065 176.238 176.117 0.092 0.000 0.998 272 I CA -0.291 61.110 61.300 0.168 0.000 1.267 272 I CB 1.361 39.475 38.000 0.190 0.000 1.386 272 I HN 0.362 nan 8.210 nan 0.000 0.476 273 V N 6.256 126.245 119.914 0.125 0.000 2.328 273 V HA 0.161 4.281 4.120 0.001 0.000 0.278 273 V C 1.313 177.388 176.094 -0.032 0.000 1.021 273 V CA -0.132 62.197 62.300 0.049 0.000 0.838 273 V CB 1.193 33.155 31.823 0.233 0.000 0.999 273 V HN 0.892 nan 8.190 nan 0.000 0.447 274 S N 3.522 119.091 115.700 -0.219 0.000 2.365 274 S HA -0.231 4.239 4.470 0.001 0.000 0.225 274 S C 1.835 176.303 174.600 -0.221 0.000 1.039 274 S CA 2.056 60.005 58.200 -0.419 0.000 1.033 274 S CB -0.059 62.402 63.200 -1.232 0.000 0.887 274 S HN 0.913 nan 8.310 nan 0.000 0.447 275 E N 0.966 121.024 120.200 -0.237 0.000 2.118 275 E HA -0.161 4.189 4.350 0.001 0.000 0.195 275 E C 2.063 178.646 176.600 -0.027 0.000 0.992 275 E CA 1.143 57.512 56.400 -0.051 0.000 0.804 275 E CB -0.144 29.454 29.700 -0.171 0.000 0.741 275 E HN 0.612 nan 8.360 nan 0.000 0.458 276 E N 0.231 120.396 120.200 -0.058 0.000 2.072 276 E HA -0.138 4.213 4.350 0.001 0.000 0.190 276 E C 1.957 178.610 176.600 0.088 0.000 0.982 276 E CA 0.884 57.301 56.400 0.028 0.000 0.803 276 E CB 0.180 29.992 29.700 0.186 0.000 0.755 276 E HN 0.089 nan 8.360 nan 0.000 0.453 277 V N 1.493 121.468 119.914 0.103 0.000 2.287 277 V HA -0.274 3.847 4.120 0.001 0.000 0.248 277 V C 2.489 178.662 176.094 0.131 0.000 1.053 277 V CA 1.652 64.024 62.300 0.121 0.000 1.027 277 V CB -0.525 31.382 31.823 0.139 0.000 0.646 277 V HN 0.334 nan 8.190 nan 0.000 0.447 278 L N 0.541 121.872 121.223 0.179 0.000 2.046 278 L HA -0.093 4.248 4.340 0.001 0.000 0.208 278 L C 2.424 179.344 176.870 0.084 0.000 1.077 278 L CA 2.389 57.322 54.840 0.156 0.000 0.747 278 L CB -0.891 41.302 42.059 0.223 0.000 0.896 278 L HN 0.233 nan 8.230 nan 0.000 0.432 279 A N -0.884 121.977 122.820 0.068 0.000 1.873 279 A HA -0.167 4.153 4.320 0.001 0.000 0.215 279 A C 2.151 179.758 177.584 0.039 0.000 1.186 279 A CA 1.581 53.641 52.037 0.037 0.000 0.616 279 A CB -0.441 18.567 19.000 0.013 0.000 0.823 279 A HN 0.439 nan 8.150 nan 0.000 0.442 280 K N -0.417 120.013 120.400 0.051 0.000 2.487 280 K HA 0.064 4.384 4.320 0.001 0.000 0.192 280 K C -0.372 176.253 176.600 0.041 0.000 1.027 280 K CA 0.219 56.533 56.287 0.045 0.000 1.054 280 K CB 0.020 32.553 32.500 0.054 0.000 0.824 280 K HN 0.448 nan 8.250 nan 0.000 0.510 281 K N 1.782 122.210 120.400 0.047 0.000 3.071 281 K HA -0.195 4.126 4.320 0.001 0.000 0.262 281 K C -0.761 175.869 176.600 0.049 0.000 0.977 281 K CA 0.779 57.093 56.287 0.046 0.000 0.721 281 K CB -1.062 31.455 32.500 0.029 0.000 1.293 281 K HN 0.241 nan 8.250 nan 0.000 0.475 282 K N 0.964 121.399 120.400 0.059 0.000 2.355 282 K HA 0.046 4.366 4.320 0.001 0.000 0.270 282 K C 1.039 177.676 176.600 0.062 0.000 1.003 282 K CA 0.506 56.824 56.287 0.052 0.000 0.957 282 K CB 0.440 32.971 32.500 0.051 0.000 0.939 282 K HN 0.286 nan 8.250 nan 0.000 0.482 283 T N -0.893 113.694 114.554 0.055 0.000 2.902 283 T HA 0.102 4.452 4.350 0.001 0.000 0.280 283 T C 1.165 175.896 174.700 0.052 0.000 0.992 283 T CA -0.957 61.187 62.100 0.074 0.000 1.015 283 T CB 0.813 69.742 68.868 0.101 0.000 1.044 283 T HN 0.407 nan 8.240 nan 0.000 0.520 284 L N 1.732 122.989 121.223 0.057 0.000 2.012 284 L HA -0.079 4.261 4.340 0.001 0.000 0.210 284 L C 2.780 179.639 176.870 -0.018 0.000 1.073 284 L CA 2.730 57.594 54.840 0.040 0.000 0.748 284 L CB -1.559 40.527 42.059 0.046 0.000 0.891 284 L HN 0.994 nan 8.230 nan 0.000 0.431 285 S N -1.560 114.131 115.700 -0.015 0.000 2.399 285 S HA -0.218 4.252 4.470 0.001 0.000 0.231 285 S C 1.794 176.361 174.600 -0.056 0.000 1.022 285 S CA 1.291 59.466 58.200 -0.042 0.000 0.983 285 S CB -0.639 62.546 63.200 -0.026 0.000 0.803 285 S HN 0.645 nan 8.310 nan 0.000 0.480 286 E N 1.156 121.336 120.200 -0.033 0.000 2.028 286 E HA -0.026 4.325 4.350 0.001 0.000 0.191 286 E C 2.043 178.593 176.600 -0.083 0.000 0.988 286 E CA 1.488 57.863 56.400 -0.042 0.000 0.799 286 E CB -0.399 29.293 29.700 -0.012 0.000 0.755 286 E HN 0.586 nan 8.360 nan 0.000 0.447 287 I N 1.253 121.762 120.570 -0.102 0.000 2.118 287 I HA -0.319 3.851 4.170 0.001 0.000 0.241 287 I C 2.228 178.173 176.117 -0.286 0.000 1.070 287 I CA 0.879 62.060 61.300 -0.198 0.000 1.327 287 I CB -0.385 37.463 38.000 -0.254 0.000 1.034 287 I HN 0.171 nan 8.210 nan 0.000 0.405 288 I N 0.573 120.975 120.570 -0.279 0.000 2.163 288 I HA -0.287 3.883 4.170 0.001 0.000 0.243 288 I C 2.234 178.228 176.117 -0.205 0.000 1.085 288 I CA 1.698 62.841 61.300 -0.262 0.000 1.347 288 I CB -1.554 36.332 38.000 -0.190 0.000 1.044 288 I HN 0.273 nan 8.210 nan 0.000 0.408 289 D N 1.025 121.333 120.400 -0.154 0.000 2.116 289 D HA -0.214 4.426 4.640 0.001 0.000 0.193 289 D C 2.167 178.385 176.300 -0.136 0.000 0.998 289 D CA 1.404 55.326 54.000 -0.131 0.000 0.836 289 D CB -0.208 40.537 40.800 -0.092 0.000 0.951 289 D HN 0.472 nan 8.370 nan 0.000 0.449 290 E N -0.363 119.761 120.200 -0.127 0.000 2.106 290 E HA -0.087 4.263 4.350 0.001 0.000 0.192 290 E C 2.260 178.786 176.600 -0.122 0.000 0.984 290 E CA 0.626 56.962 56.400 -0.107 0.000 0.806 290 E CB -0.035 29.614 29.700 -0.084 0.000 0.750 290 E HN 0.291 nan 8.360 nan 0.000 0.458 291 M N 0.144 119.645 119.600 -0.165 0.000 2.156 291 M HA -0.134 4.346 4.480 0.001 0.000 0.264 291 M C 2.390 178.539 176.300 -0.252 0.000 1.067 291 M CA 0.963 56.154 55.300 -0.182 0.000 1.131 291 M CB -0.023 32.464 32.600 -0.188 0.000 1.368 291 M HN 0.020 nan 8.290 nan 0.000 0.416 292 V N -0.401 119.350 119.914 -0.273 0.000 2.392 292 V HA -0.270 3.850 4.120 0.001 0.000 0.249 292 V C 2.493 178.430 176.094 -0.261 0.000 1.059 292 V CA 2.185 64.285 62.300 -0.333 0.000 1.051 292 V CB -0.692 30.948 31.823 -0.307 0.000 0.658 292 V HN 0.536 nan 8.190 nan 0.000 0.455 293 S N -0.543 115.051 115.700 -0.178 0.000 2.368 293 S HA -0.150 4.321 4.470 0.001 0.000 0.224 293 S C 1.989 176.537 174.600 -0.086 0.000 1.029 293 S CA 1.767 59.896 58.200 -0.119 0.000 0.988 293 S CB -0.146 63.000 63.200 -0.090 0.000 0.838 293 S HN 0.327 nan 8.310 nan 0.000 0.462 294 V N 1.979 121.845 119.914 -0.080 0.000 2.343 294 V HA -0.146 3.974 4.120 0.001 0.000 0.247 294 V C 2.294 178.401 176.094 0.022 0.000 1.051 294 V CA 1.976 64.271 62.300 -0.008 0.000 1.036 294 V CB -0.647 31.199 31.823 0.038 0.000 0.654 294 V HN 0.514 nan 8.190 nan 0.000 0.451 295 I N -0.472 120.012 120.570 -0.143 0.000 2.179 295 I HA -0.268 3.902 4.170 0.001 0.000 0.242 295 I C 2.305 178.423 176.117 0.002 0.000 1.088 295 I CA 1.621 62.819 61.300 -0.170 0.000 1.357 295 I CB -0.358 37.266 38.000 -0.626 0.000 1.051 295 I HN 0.246 nan 8.210 nan 0.000 0.409 296 L N 0.321 121.495 121.223 -0.082 0.000 2.046 296 L HA -0.217 4.123 4.340 0.001 0.000 0.208 296 L C 2.563 179.484 176.870 0.085 0.000 1.077 296 L CA 1.536 56.386 54.840 0.017 0.000 0.747 296 L CB -0.619 41.411 42.059 -0.048 0.000 0.896 296 L HN 0.155 nan 8.230 nan 0.000 0.432 297 K N -0.115 120.313 120.400 0.047 0.000 2.057 297 K HA -0.155 4.165 4.320 0.001 0.000 0.207 297 K C 2.290 178.934 176.600 0.073 0.000 1.049 297 K CA 1.315 57.631 56.287 0.049 0.000 0.931 297 K CB -0.140 32.374 32.500 0.024 0.000 0.714 297 K HN 0.252 nan 8.250 nan 0.000 0.440 298 R N 0.294 120.859 120.500 0.108 0.000 2.081 298 R HA -0.093 4.247 4.340 0.001 0.000 0.235 298 R C 2.584 178.961 176.300 0.128 0.000 1.131 298 R CA 1.386 57.548 56.100 0.103 0.000 0.960 298 R CB -0.448 29.945 30.300 0.155 0.000 0.856 298 R HN 0.107 nan 8.270 nan 0.000 0.436 299 S N 0.964 116.788 115.700 0.206 0.000 2.387 299 S HA -0.104 4.367 4.470 0.001 0.000 0.230 299 S C 1.875 176.557 174.600 0.137 0.000 1.035 299 S CA 1.123 59.455 58.200 0.221 0.000 1.014 299 S CB -0.110 63.301 63.200 0.352 0.000 0.836 299 S HN 0.230 nan 8.310 nan 0.000 0.466 300 L N 1.198 122.489 121.223 0.112 0.000 2.291 300 L HA 0.042 4.382 4.340 0.001 0.000 0.214 300 L C 1.696 178.602 176.870 0.059 0.000 1.120 300 L CA 0.573 55.458 54.840 0.075 0.000 0.799 300 L CB -0.448 41.649 42.059 0.062 0.000 0.925 300 L HN 0.248 nan 8.230 nan 0.000 0.446 301 N N 0.384 119.120 118.700 0.060 0.000 2.521 301 N HA 0.004 4.745 4.740 0.001 0.000 0.188 301 N C 1.405 176.955 175.510 0.066 0.000 1.146 301 N CA 0.987 54.067 53.050 0.050 0.000 0.893 301 N CB 0.480 38.988 38.487 0.035 0.000 0.975 301 N HN 0.374 nan 8.380 nan 0.000 0.451 302 G N 0.366 109.215 108.800 0.082 0.000 2.141 302 G HA2 -0.208 3.753 3.960 0.001 0.000 0.242 302 G HA3 -0.208 3.753 3.960 0.001 0.000 0.242 302 G C -0.748 174.243 174.900 0.152 0.000 0.982 302 G CA -0.175 44.986 45.100 0.101 0.000 0.662 302 G HN 0.254 nan 8.290 nan 0.000 0.527 303 D N 1.129 121.606 120.400 0.128 0.000 2.467 303 D HA 0.273 4.913 4.640 0.001 0.000 0.220 303 D C 0.297 176.664 176.300 0.110 0.000 1.103 303 D CA -0.402 53.654 54.000 0.094 0.000 0.886 303 D CB 0.347 40.999 40.800 -0.247 0.000 1.025 303 D HN 0.161 nan 8.370 nan 0.000 0.514 304 N N 2.892 121.793 118.700 0.335 0.000 2.802 304 N HA 0.131 4.871 4.740 0.001 0.000 0.288 304 N C -0.647 175.127 175.510 0.440 0.000 1.268 304 N CA -0.063 53.226 53.050 0.399 0.000 1.035 304 N CB 0.060 38.732 38.487 0.309 0.000 1.353 304 N HN 0.383 nan 8.380 nan 0.000 0.522 305 F N -2.690 117.258 119.950 -0.005 0.000 2.693 305 F HA 0.806 5.333 4.527 0.000 0.000 0.309 305 F C -0.120 174.910 175.800 -1.283 0.000 1.129 305 F CA -0.968 56.730 58.000 -0.503 0.000 0.948 305 F CB 1.083 39.966 39.000 -0.195 0.000 1.315 305 F HN -0.063 nan 8.300 nan 0.000 0.447 306 G N 0.322 108.161 108.800 -1.601 0.000 2.342 306 G HA2 0.534 4.494 3.960 0.001 0.000 0.297 306 G HA3 0.534 4.494 3.960 0.001 0.000 0.297 306 G C -2.682 171.861 174.900 -0.595 0.000 1.313 306 G CA -0.627 43.608 45.100 -1.442 0.000 0.830 306 G HN 0.981 nan 8.290 nan 0.000 0.506 307 V N -0.203 119.583 119.914 -0.213 0.000 2.638 307 V HA 0.702 4.822 4.120 0.001 0.000 0.306 307 V C -0.379 175.779 176.094 0.107 0.000 1.052 307 V CA -0.671 61.646 62.300 0.029 0.000 0.885 307 V CB 1.631 33.447 31.823 -0.012 0.000 0.999 307 V HN 0.736 nan 8.190 nan 0.000 0.424 308 V N 5.675 125.611 119.914 0.036 0.000 2.604 308 V HA 0.582 4.702 4.120 0.001 0.000 0.305 308 V C -0.421 175.724 176.094 0.085 0.000 1.043 308 V CA -0.529 61.775 62.300 0.008 0.000 0.888 308 V CB 2.129 33.751 31.823 -0.334 0.000 0.995 308 V HN 0.688 nan 8.190 nan 0.000 0.429 309 I N 4.881 125.526 120.570 0.125 0.000 2.406 309 I HA 0.619 4.789 4.170 0.001 0.000 0.290 309 I C -0.659 175.539 176.117 0.136 0.000 0.999 309 I CA -0.883 60.492 61.300 0.125 0.000 1.124 309 I CB 2.001 40.060 38.000 0.098 0.000 1.289 309 I HN 0.508 nan 8.210 nan 0.000 0.441 310 V N 4.666 124.659 119.914 0.132 0.000 2.656 310 V HA 0.679 4.800 4.120 0.001 0.000 0.307 310 V C -2.726 173.389 176.094 0.036 0.000 1.051 310 V CA -2.297 60.072 62.300 0.115 0.000 0.893 310 V CB 1.654 33.583 31.823 0.176 0.000 0.999 310 V HN 0.454 nan 8.190 nan 0.000 0.426 311 P HA 0.219 nan 4.420 nan 0.000 0.274 311 P C 0.497 177.764 177.300 -0.055 0.000 1.231 311 P CA -0.026 63.056 63.100 -0.030 0.000 0.790 311 P CB 1.488 33.139 31.700 -0.081 0.000 0.951 312 E N 2.218 122.395 120.200 -0.039 0.000 2.110 312 E HA -0.122 4.228 4.350 0.001 0.000 0.193 312 E C 1.662 178.231 176.600 -0.053 0.000 0.988 312 E CA 1.337 57.688 56.400 -0.080 0.000 0.804 312 E CB -0.654 29.051 29.700 0.008 0.000 0.745 312 E HN 0.689 nan 8.360 nan 0.000 0.458 313 G N 0.915 109.714 108.800 -0.002 0.000 3.210 313 G HA2 -0.044 3.916 3.960 0.001 0.000 0.220 313 G HA3 -0.044 3.916 3.960 0.001 0.000 0.220 313 G C 1.142 176.119 174.900 0.128 0.000 1.200 313 G CA -0.166 44.983 45.100 0.081 0.000 0.834 313 G HN 0.207 nan 8.290 nan 0.000 0.524 314 L N 0.689 121.920 121.223 0.014 0.000 2.046 314 L HA 0.034 4.374 4.340 0.001 0.000 0.208 314 L C 2.536 179.500 176.870 0.155 0.000 1.077 314 L CA 1.538 56.404 54.840 0.044 0.000 0.747 314 L CB -0.344 41.724 42.059 0.016 0.000 0.896 314 L HN 0.318 nan 8.230 nan 0.000 0.432 315 I N -0.803 119.807 120.570 0.067 0.000 2.567 315 I HA -0.237 3.933 4.170 0.001 0.000 0.257 315 I C 1.819 178.008 176.117 0.121 0.000 1.184 315 I CA 1.011 62.349 61.300 0.063 0.000 1.451 315 I CB -0.510 37.471 38.000 -0.032 0.000 1.089 315 I HN 0.352 nan 8.210 nan 0.000 0.441 316 E N 0.075 120.384 120.200 0.183 0.000 2.502 316 E HA -0.013 4.337 4.350 0.001 0.000 0.194 316 E C 0.906 177.533 176.600 0.045 0.000 1.062 316 E CA 0.416 56.891 56.400 0.124 0.000 0.867 316 E CB 0.230 29.993 29.700 0.106 0.000 0.888 316 E HN 0.425 nan 8.360 nan 0.000 0.510 317 F N -0.074 119.896 119.950 0.032 0.000 2.661 317 F HA 0.272 4.799 4.527 0.001 0.000 0.306 317 F C 0.447 176.275 175.800 0.046 0.000 1.094 317 F CA -0.204 57.816 58.000 0.033 0.000 1.254 317 F CB 0.730 39.747 39.000 0.028 0.000 1.040 317 F HN -0.143 nan 8.300 nan 0.000 0.562 318 I N 2.362 123.046 120.570 0.190 0.000 2.291 318 I HA 0.163 4.333 4.170 0.001 0.000 0.290 318 I C -1.502 174.669 176.117 0.090 0.000 1.050 318 I CA -1.729 59.655 61.300 0.139 0.000 1.245 318 I CB 1.011 39.093 38.000 0.137 0.000 1.405 318 I HN -0.127 nan 8.210 nan 0.000 0.478 319 P HA -0.233 nan 4.420 nan 0.000 0.215 319 P C 1.457 178.795 177.300 0.064 0.000 1.157 319 P CA 1.249 64.381 63.100 0.053 0.000 0.874 319 P CB 0.254 31.982 31.700 0.047 0.000 0.790 320 E N -0.502 119.745 120.200 0.079 0.000 2.147 320 E HA -0.194 4.156 4.350 0.001 0.000 0.199 320 E C 1.737 178.378 176.600 0.068 0.000 1.005 320 E CA 1.307 57.764 56.400 0.095 0.000 0.810 320 E CB -0.296 29.476 29.700 0.121 0.000 0.736 320 E HN -0.016 nan 8.360 nan 0.000 0.460 321 V N 0.684 120.630 119.914 0.053 0.000 2.379 321 V HA -0.216 3.904 4.120 0.001 0.000 0.245 321 V C 2.390 178.492 176.094 0.014 0.000 1.044 321 V CA 1.982 64.294 62.300 0.021 0.000 1.036 321 V CB -0.443 31.394 31.823 0.023 0.000 0.664 321 V HN 0.229 nan 8.190 nan 0.000 0.453 322 K N 0.151 120.587 120.400 0.059 0.000 2.057 322 K HA -0.167 4.153 4.320 0.001 0.000 0.207 322 K C 2.363 179.018 176.600 0.090 0.000 1.049 322 K CA 1.777 58.134 56.287 0.116 0.000 0.931 322 K CB -0.211 32.365 32.500 0.127 0.000 0.714 322 K HN 0.400 nan 8.250 nan 0.000 0.440 323 S N 1.016 116.754 115.700 0.064 0.000 2.368 323 S HA -0.142 4.328 4.470 0.001 0.000 0.225 323 S C 1.709 176.322 174.600 0.022 0.000 1.030 323 S CA 1.227 59.461 58.200 0.057 0.000 0.999 323 S CB -0.298 62.941 63.200 0.065 0.000 0.844 323 S HN 0.327 nan 8.310 nan 0.000 0.459 324 L N 1.355 122.578 121.223 -0.001 0.000 2.046 324 L HA -0.043 4.297 4.340 0.001 0.000 0.208 324 L C 2.104 178.890 176.870 -0.140 0.000 1.077 324 L CA 1.719 56.530 54.840 -0.048 0.000 0.747 324 L CB -0.505 41.531 42.059 -0.038 0.000 0.896 324 L HN 0.213 nan 8.230 nan 0.000 0.432 325 M N -0.968 118.509 119.600 -0.204 0.000 2.077 325 M HA -0.166 4.314 4.480 0.001 0.000 0.261 325 M C 2.386 178.446 176.300 -0.401 0.000 1.070 325 M CA 1.726 56.742 55.300 -0.475 0.000 1.125 325 M CB -1.135 30.980 32.600 -0.809 0.000 1.339 325 M HN 0.298 nan 8.290 nan 0.000 0.409 326 L N -0.408 120.755 121.223 -0.101 0.000 2.187 326 L HA -0.233 4.107 4.340 0.001 0.000 0.213 326 L C 2.433 179.330 176.870 0.045 0.000 1.100 326 L CA 1.209 56.107 54.840 0.098 0.000 0.765 326 L CB -0.520 41.646 42.059 0.178 0.000 0.904 326 L HN 0.431 nan 8.230 nan 0.000 0.437 327 E N 0.450 120.648 120.200 -0.002 0.000 2.033 327 E HA -0.175 4.175 4.350 0.001 0.000 0.189 327 E C 2.398 179.009 176.600 0.019 0.000 0.979 327 E CA 0.654 57.065 56.400 0.018 0.000 0.802 327 E CB 0.019 29.726 29.700 0.012 0.000 0.763 327 E HN 0.397 nan 8.360 nan 0.000 0.449 328 L N 0.802 121.974 121.223 -0.084 0.000 2.081 328 L HA -0.254 4.086 4.340 0.001 0.000 0.212 328 L C 2.868 179.770 176.870 0.054 0.000 1.080 328 L CA 1.479 56.239 54.840 -0.132 0.000 0.754 328 L CB -0.529 41.226 42.059 -0.507 0.000 0.893 328 L HN 0.522 nan 8.230 nan 0.000 0.433 329 C N -3.193 116.105 119.300 -0.003 0.000 2.594 329 C HA 0.052 4.512 4.460 0.001 0.000 0.265 329 C C 2.171 177.288 174.990 0.212 0.000 1.351 329 C CA -0.172 58.919 59.018 0.121 0.000 1.744 329 C CB -0.698 27.069 27.740 0.044 0.000 1.890 329 C HN 0.482 nan 8.230 nan 0.000 0.551 330 D N 1.715 122.212 120.400 0.162 0.000 2.149 330 D HA -0.014 4.626 4.640 0.001 0.000 0.201 330 D C 1.768 178.177 176.300 0.180 0.000 0.972 330 D CA 0.993 55.084 54.000 0.152 0.000 0.835 330 D CB -0.342 40.525 40.800 0.111 0.000 0.966 330 D HN 0.557 nan 8.370 nan 0.000 0.476 331 I N -0.324 120.386 120.570 0.233 0.000 3.176 331 I HA -0.086 4.084 4.170 0.001 0.000 0.275 331 I C 1.334 177.698 176.117 0.412 0.000 1.298 331 I CA 0.267 61.741 61.300 0.290 0.000 1.445 331 I CB -0.083 38.126 38.000 0.349 0.000 1.075 331 I HN 0.051 nan 8.210 nan 0.000 0.482 332 F N 1.039 121.125 119.950 0.226 0.000 2.453 332 F HA 0.010 4.537 4.527 0.001 0.000 0.284 332 F C 2.005 177.879 175.800 0.122 0.000 1.065 332 F CA 0.714 58.791 58.000 0.129 0.000 1.411 332 F CB 0.133 39.105 39.000 -0.047 0.000 1.131 332 F HN -0.039 nan 8.300 nan 0.000 0.582 333 D N 0.700 121.228 120.400 0.215 0.000 2.144 333 D HA -0.098 4.542 4.640 0.001 0.000 0.199 333 D C 0.612 176.930 176.300 0.029 0.000 0.984 333 D CA 1.110 55.177 54.000 0.111 0.000 0.834 333 D CB -0.126 40.760 40.800 0.144 0.000 0.955 333 D HN 0.196 nan 8.370 nan 0.000 0.465 334 K N 1.093 121.525 120.400 0.053 0.000 2.098 334 K HA 0.164 4.484 4.320 0.001 0.000 0.261 334 K C 0.177 176.784 176.600 0.011 0.000 0.987 334 K CA -0.498 55.804 56.287 0.024 0.000 0.916 334 K CB 0.913 33.437 32.500 0.040 0.000 1.039 334 K HN -0.141 nan 8.250 nan 0.000 0.455 335 N N 1.211 119.892 118.700 -0.033 0.000 2.754 335 N HA -0.153 4.588 4.740 0.001 0.000 0.248 335 N C 0.501 175.952 175.510 -0.098 0.000 1.093 335 N CA 0.686 53.686 53.050 -0.084 0.000 0.699 335 N CB -0.912 37.508 38.487 -0.112 0.000 1.016 335 N HN 0.593 nan 8.380 nan 0.000 0.552 336 E N -0.180 119.947 120.200 -0.122 0.000 2.031 336 E HA -0.095 4.255 4.350 0.001 0.000 0.193 336 E C 2.067 178.600 176.600 -0.112 0.000 0.994 336 E CA 1.643 57.930 56.400 -0.190 0.000 0.800 336 E CB -0.358 29.252 29.700 -0.149 0.000 0.752 336 E HN 0.616 nan 8.360 nan 0.000 0.447 337 G N 0.682 109.428 108.800 -0.090 0.000 2.509 337 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 337 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 337 G C 1.275 176.114 174.900 -0.102 0.000 1.124 337 G CA 0.352 45.410 45.100 -0.071 0.000 0.776 337 G HN 0.176 nan 8.290 nan 0.000 0.547 338 E N -0.144 119.941 120.200 -0.192 0.000 2.274 338 E HA 0.050 4.400 4.350 0.001 0.000 0.194 338 E C 1.292 177.646 176.600 -0.410 0.000 0.996 338 E CA 0.418 56.616 56.400 -0.337 0.000 0.840 338 E CB -0.214 29.186 29.700 -0.499 0.000 0.772 338 E HN 0.597 nan 8.360 nan 0.000 0.491 339 F N 0.283 120.158 119.950 -0.124 0.000 2.727 339 F HA 0.139 4.666 4.527 0.001 0.000 0.302 339 F C 1.461 177.262 175.800 0.001 0.000 1.097 339 F CA -0.261 57.710 58.000 -0.048 0.000 1.330 339 F CB 0.263 39.269 39.000 0.010 0.000 1.084 339 F HN -0.223 nan 8.300 nan 0.000 0.578 340 K N 0.649 121.108 120.400 0.098 0.000 1.967 340 K HA -0.371 3.949 4.320 0.001 0.000 0.115 340 K C 1.739 178.401 176.600 0.104 0.000 0.970 340 K CA 2.322 58.651 56.287 0.070 0.000 0.503 340 K CB -1.466 31.050 32.500 0.027 0.000 0.569 340 K HN 0.492 nan 8.250 nan 0.000 0.952 341 G N -1.415 107.438 108.800 0.087 0.000 2.253 341 G HA2 -0.178 3.783 3.960 0.001 0.000 0.209 341 G HA3 -0.178 3.783 3.960 0.001 0.000 0.209 341 G C 0.200 175.138 174.900 0.062 0.000 0.997 341 G CA 0.323 45.458 45.100 0.057 0.000 0.640 341 G HN 0.166 nan 8.290 nan 0.000 0.496 342 L N 0.475 121.760 121.223 0.104 0.000 2.569 342 L HA 0.491 4.831 4.340 0.001 0.000 0.247 342 L C 1.373 178.299 176.870 0.093 0.000 1.135 342 L CA 0.072 54.976 54.840 0.106 0.000 0.812 342 L CB 0.923 43.088 42.059 0.176 0.000 1.431 342 L HN 0.300 nan 8.230 nan 0.000 0.499 343 N N -0.076 118.678 118.700 0.089 0.000 2.297 343 N HA 0.065 4.805 4.740 0.001 0.000 0.208 343 N C 0.428 175.966 175.510 0.047 0.000 1.176 343 N CA 0.124 53.207 53.050 0.054 0.000 0.882 343 N CB 1.719 40.229 38.487 0.039 0.000 1.134 343 N HN 0.599 nan 8.380 nan 0.000 0.489 344 I N -1.267 119.365 120.570 0.102 0.000 9.095 344 I HA -0.322 3.848 4.170 0.001 0.000 0.126 344 I C 0.345 176.515 176.117 0.088 0.000 1.859 344 I CA 1.745 63.118 61.300 0.122 0.000 2.052 344 I CB -0.854 37.182 38.000 0.060 0.000 3.938 344 I HN 0.314 nan 8.210 nan 0.000 0.174 345 E N 0.518 120.868 120.200 0.251 0.000 4.979 345 E HA -0.378 3.972 4.350 0.001 0.000 0.189 345 E C 1.651 178.377 176.600 0.209 0.000 1.006 345 E CA 3.571 60.151 56.400 0.301 0.000 2.188 345 E CB -2.325 27.453 29.700 0.131 0.000 1.757 345 E HN 2.310 nan 8.360 nan 0.000 0.479 346 K N 0.065 120.549 120.400 0.140 0.000 2.098 346 K HA 0.502 4.823 4.320 0.001 0.000 0.203 346 K C 2.495 179.160 176.600 0.109 0.000 1.051 346 K CA 2.279 58.627 56.287 0.101 0.000 0.957 346 K CB -0.519 32.018 32.500 0.062 0.000 0.738 346 K HN 1.397 nan 8.250 nan 0.000 0.447 347 M N -0.295 119.398 119.600 0.156 0.000 2.558 347 M HA 0.172 4.652 4.480 0.001 0.000 0.255 347 M C 2.047 178.504 176.300 0.262 0.000 1.113 347 M CA 1.608 57.016 55.300 0.180 0.000 1.097 347 M CB 0.320 33.101 32.600 0.300 0.000 1.426 347 M HN 0.221 nan 8.290 nan 0.000 0.488 348 K N 1.402 122.011 120.400 0.349 0.000 2.026 348 K HA -0.150 4.171 4.320 0.001 0.000 0.208 348 K C 1.460 178.234 176.600 0.290 0.000 1.048 348 K CA 1.913 58.461 56.287 0.434 0.000 0.929 348 K CB -0.189 32.596 32.500 0.475 0.000 0.713 348 K HN 0.576 nan 8.250 nan 0.000 0.439 349 E N 0.413 120.728 120.200 0.192 0.000 2.409 349 E HA -0.108 4.243 4.350 0.001 0.000 0.198 349 E C 1.878 178.510 176.600 0.054 0.000 1.024 349 E CA 0.227 56.697 56.400 0.116 0.000 0.861 349 E CB 0.123 29.876 29.700 0.088 0.000 0.788 349 E HN 0.330 nan 8.360 nan 0.000 0.521 350 I N 0.116 120.694 120.570 0.013 0.000 2.233 350 I HA -0.212 3.958 4.170 0.001 0.000 0.243 350 I C 2.010 178.082 176.117 -0.075 0.000 1.093 350 I CA 1.351 62.588 61.300 -0.105 0.000 1.380 350 I CB -1.008 36.832 38.000 -0.266 0.000 1.067 350 I HN 0.117 nan 8.210 nan 0.000 0.413 351 F N 0.745 120.733 119.950 0.064 0.000 2.095 351 F HA -0.217 4.310 4.527 0.001 0.000 0.298 351 F C 2.642 178.366 175.800 -0.127 0.000 1.104 351 F CA 1.119 59.091 58.000 -0.047 0.000 1.232 351 F CB -0.726 38.166 39.000 -0.180 0.000 0.987 351 F HN -0.174 nan 8.300 nan 0.000 0.475 352 V N 0.010 119.978 119.914 0.090 0.000 2.332 352 V HA -0.351 3.769 4.120 0.001 0.000 0.248 352 V C 2.451 178.568 176.094 0.038 0.000 1.055 352 V CA 1.950 64.279 62.300 0.048 0.000 1.038 352 V CB -1.225 30.662 31.823 0.106 0.000 0.651 352 V HN 0.399 nan 8.190 nan 0.000 0.450 353 A N -1.419 121.421 122.820 0.032 0.000 2.016 353 A HA -0.088 4.232 4.320 0.001 0.000 0.217 353 A C 2.267 179.858 177.584 0.012 0.000 1.162 353 A CA 1.124 53.170 52.037 0.014 0.000 0.662 353 A CB -0.230 18.769 19.000 -0.002 0.000 0.812 353 A HN 0.357 nan 8.150 nan 0.000 0.450 354 K N -0.594 119.819 120.400 0.020 0.000 2.323 354 K HA 0.246 4.567 4.320 0.001 0.000 0.197 354 K C 0.380 177.009 176.600 0.047 0.000 1.043 354 K CA -0.031 56.274 56.287 0.029 0.000 0.997 354 K CB -0.228 32.291 32.500 0.031 0.000 0.807 354 K HN 0.447 nan 8.250 nan 0.000 0.497 355 L N 2.396 123.646 121.223 0.045 0.000 2.483 355 L HA -0.030 4.311 4.340 0.001 0.000 0.275 355 L C 0.716 177.604 176.870 0.031 0.000 1.220 355 L CA -0.158 54.699 54.840 0.028 0.000 0.833 355 L CB 0.458 42.503 42.059 -0.023 0.000 1.102 355 L HN 0.090 nan 8.230 nan 0.000 0.490 356 S N 0.167 115.890 115.700 0.040 0.000 2.573 356 S HA -0.010 4.460 4.470 0.001 0.000 0.277 356 S C 0.592 175.229 174.600 0.062 0.000 1.346 356 S CA -0.832 57.401 58.200 0.054 0.000 1.034 356 S CB 0.903 64.144 63.200 0.069 0.000 0.879 356 S HN 0.583 nan 8.310 nan 0.000 0.528 357 D N 0.709 121.151 120.400 0.070 0.000 2.154 357 D HA -0.190 4.450 4.640 0.001 0.000 0.190 357 D C 1.424 177.778 176.300 0.090 0.000 1.003 357 D CA 1.949 55.992 54.000 0.072 0.000 0.849 357 D CB -0.457 40.388 40.800 0.075 0.000 0.942 357 D HN 0.808 nan 8.370 nan 0.000 0.446 358 Y N 0.215 120.523 120.300 0.012 0.000 2.220 358 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 358 Y C 2.153 178.063 175.900 0.017 0.000 1.129 358 Y CA 1.186 59.293 58.100 0.012 0.000 1.161 358 Y CB -0.068 38.397 38.460 0.008 0.000 0.997 358 Y HN -0.134 nan 8.280 nan 0.000 0.522 359 M N 0.603 120.214 119.600 0.019 0.000 2.296 359 M HA -0.092 4.388 4.480 0.001 0.000 0.265 359 M C 2.290 178.555 176.300 -0.057 0.000 1.064 359 M CA 1.772 57.045 55.300 -0.045 0.000 1.109 359 M CB -1.351 31.268 32.600 0.031 0.000 1.396 359 M HN 0.388 nan 8.290 nan 0.000 0.430 360 K N 0.345 120.726 120.400 -0.032 0.000 2.148 360 K HA 0.063 4.383 4.320 0.001 0.000 0.204 360 K C 2.186 178.776 176.600 -0.016 0.000 1.050 360 K CA 1.549 57.838 56.287 0.004 0.000 0.942 360 K CB -1.661 30.848 32.500 0.014 0.000 0.724 360 K HN 0.554 nan 8.250 nan 0.000 0.446 361 G N 0.247 108.978 108.800 -0.116 0.000 2.421 361 G HA2 -0.037 3.924 3.960 0.001 0.000 0.217 361 G HA3 -0.037 3.924 3.960 0.001 0.000 0.217 361 G C 1.768 176.545 174.900 -0.206 0.000 1.143 361 G CA 0.989 45.992 45.100 -0.161 0.000 0.784 361 G HN 0.322 nan 8.290 nan 0.000 0.541 362 V N -0.124 119.619 119.914 -0.285 0.000 2.283 362 V HA -0.153 3.968 4.120 0.001 0.000 0.243 362 V C 2.233 178.259 176.094 -0.114 0.000 1.039 362 V CA 1.618 63.780 62.300 -0.230 0.000 1.016 362 V CB -0.799 30.875 31.823 -0.248 0.000 0.650 362 V HN 0.425 nan 8.190 nan 0.000 0.449 363 Y N 0.751 120.942 120.300 -0.182 0.000 2.081 363 Y HA -0.249 4.301 4.550 0.001 0.000 0.280 363 Y C 2.177 177.980 175.900 -0.163 0.000 1.163 363 Y CA 1.855 59.854 58.100 -0.168 0.000 1.135 363 Y CB -0.286 38.086 38.460 -0.146 0.000 0.970 363 Y HN 0.139 nan 8.280 nan 0.000 0.498 364 L N -0.170 121.007 121.223 -0.076 0.000 2.376 364 L HA -0.130 4.211 4.340 0.001 0.000 0.219 364 L C 2.606 179.368 176.870 -0.180 0.000 1.133 364 L CA 1.108 55.860 54.840 -0.146 0.000 0.816 364 L CB -0.669 41.377 42.059 -0.023 0.000 0.933 364 L HN 0.351 nan 8.230 nan 0.000 0.449 365 S N -0.053 115.547 115.700 -0.167 0.000 2.423 365 S HA -0.048 4.422 4.470 0.001 0.000 0.231 365 S C 1.000 175.494 174.600 -0.177 0.000 1.014 365 S CA 0.097 58.208 58.200 -0.149 0.000 0.965 365 S CB -0.585 62.536 63.200 -0.131 0.000 0.785 365 S HN 0.245 nan 8.310 nan 0.000 0.495 366 L N 2.076 123.148 121.223 -0.251 0.000 2.482 366 L HA 0.281 4.622 4.340 0.001 0.000 0.273 366 L C -2.168 174.528 176.870 -0.291 0.000 1.228 366 L CA -1.962 52.703 54.840 -0.291 0.000 0.827 366 L CB -0.427 41.386 42.059 -0.410 0.000 1.099 366 L HN 0.086 nan 8.230 nan 0.000 0.494 367 P HA -0.012 nan 4.420 nan 0.000 0.268 367 P C 0.586 177.702 177.300 -0.306 0.000 1.208 367 P CA -0.112 62.864 63.100 -0.207 0.000 0.777 367 P CB 0.618 32.220 31.700 -0.162 0.000 0.875 368 L N 1.894 123.024 121.223 -0.156 0.000 2.083 368 L HA -0.160 4.180 4.340 0.001 0.000 0.209 368 L C 2.166 178.892 176.870 -0.240 0.000 1.083 368 L CA 1.627 56.319 54.840 -0.246 0.000 0.752 368 L CB -0.677 41.345 42.059 -0.062 0.000 0.899 368 L HN 0.453 nan 8.230 nan 0.000 0.433 369 F N -1.649 118.245 119.950 -0.094 0.000 2.234 369 F HA -0.153 4.374 4.527 0.000 0.000 0.299 369 F C 2.018 177.792 175.800 -0.043 0.000 1.087 369 F CA 0.810 58.829 58.000 0.033 0.000 1.340 369 F CB -0.596 38.431 39.000 0.045 0.000 1.031 369 F HN -0.116 nan 8.300 nan 0.000 0.500 370 I N 1.247 121.282 120.570 -0.892 0.000 2.252 370 I HA -0.211 3.959 4.170 0.001 0.000 0.245 370 I C 2.434 178.266 176.117 -0.475 0.000 1.102 370 I CA 1.223 62.087 61.300 -0.727 0.000 1.385 370 I CB -1.542 36.008 38.000 -0.749 0.000 1.064 370 I HN 0.367 nan 8.210 nan 0.000 0.414 371 Q N 0.361 119.802 119.800 -0.599 0.000 2.077 371 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 371 Q C 2.343 178.160 176.000 -0.305 0.000 0.989 371 Q CA 1.944 57.323 55.803 -0.705 0.000 0.853 371 Q CB -0.290 27.832 28.738 -1.027 0.000 0.907 371 Q HN 0.450 nan 8.270 nan 0.000 0.418 372 F N 0.704 120.609 119.950 -0.076 0.000 2.186 372 F HA -0.148 4.380 4.527 0.001 0.000 0.299 372 F C 2.359 178.138 175.800 -0.035 0.000 1.090 372 F CA 0.270 58.268 58.000 -0.003 0.000 1.307 372 F CB 0.046 39.066 39.000 0.033 0.000 1.019 372 F HN 0.028 nan 8.300 nan 0.000 0.489 373 E N 0.632 120.881 120.200 0.082 0.000 2.204 373 E HA -0.135 4.216 4.350 0.001 0.000 0.194 373 E C 2.334 178.904 176.600 -0.050 0.000 0.989 373 E CA 0.791 57.197 56.400 0.011 0.000 0.824 373 E CB -0.440 29.238 29.700 -0.037 0.000 0.756 373 E HN 0.474 nan 8.360 nan 0.000 0.477 374 L N 0.142 121.310 121.223 -0.091 0.000 2.109 374 L HA -0.077 4.263 4.340 0.001 0.000 0.207 374 L C 2.448 179.210 176.870 -0.180 0.000 1.086 374 L CA 0.651 55.407 54.840 -0.140 0.000 0.760 374 L CB -0.366 41.611 42.059 -0.136 0.000 0.910 374 L HN 0.081 nan 8.230 nan 0.000 0.437 375 I N -0.114 120.383 120.570 -0.122 0.000 2.179 375 I HA -0.300 3.871 4.170 0.001 0.000 0.242 375 I C 2.548 178.583 176.117 -0.136 0.000 1.088 375 I CA 1.399 62.607 61.300 -0.153 0.000 1.357 375 I CB -0.330 37.701 38.000 0.052 0.000 1.051 375 I HN 0.198 nan 8.210 nan 0.000 0.409 376 K N 0.424 120.789 120.400 -0.058 0.000 2.147 376 K HA -0.094 4.226 4.320 0.001 0.000 0.205 376 K C 2.299 178.850 176.600 -0.081 0.000 1.049 376 K CA 1.390 57.644 56.287 -0.056 0.000 0.936 376 K CB -0.152 32.344 32.500 -0.006 0.000 0.722 376 K HN 0.245 nan 8.250 nan 0.000 0.446 377 S N 1.397 117.042 115.700 -0.092 0.000 2.383 377 S HA -0.082 4.388 4.470 0.001 0.000 0.227 377 S C 2.004 176.549 174.600 -0.092 0.000 1.026 377 S CA 0.991 59.147 58.200 -0.074 0.000 0.981 377 S CB -0.146 63.005 63.200 -0.081 0.000 0.818 377 S HN 0.194 nan 8.310 nan 0.000 0.472 378 I N 1.353 121.805 120.570 -0.197 0.000 2.233 378 I HA -0.094 4.076 4.170 0.001 0.000 0.243 378 I C 1.658 177.605 176.117 -0.284 0.000 1.093 378 I CA 0.982 62.133 61.300 -0.247 0.000 1.380 378 I CB -0.315 37.451 38.000 -0.390 0.000 1.067 378 I HN 0.180 nan 8.210 nan 0.000 0.413 379 L N 0.459 121.477 121.223 -0.341 0.000 2.642 379 L HA -0.149 4.192 4.340 0.001 0.000 0.236 379 L C 0.759 177.537 176.870 -0.154 0.000 1.169 379 L CA 1.087 55.728 54.840 -0.332 0.000 0.851 379 L CB -0.461 41.445 42.059 -0.255 0.000 0.968 379 L HN 0.341 nan 8.230 nan 0.000 0.453 380 E N -0.993 119.146 120.200 -0.102 0.000 3.029 380 E HA 0.166 4.516 4.350 0.001 0.000 0.196 380 E C -0.088 176.503 176.600 -0.016 0.000 0.973 380 E CA -0.264 56.109 56.400 -0.044 0.000 1.242 380 E CB 0.704 30.387 29.700 -0.030 0.000 1.056 380 E HN 0.271 nan 8.360 nan 0.000 0.469 381 R N 2.400 122.896 120.500 -0.008 0.000 2.679 381 R HA 0.016 4.356 4.340 0.001 0.000 0.268 381 R C 0.344 176.642 176.300 -0.003 0.000 1.044 381 R CA -0.064 56.052 56.100 0.026 0.000 1.105 381 R CB 0.270 30.610 30.300 0.066 0.000 0.989 381 R HN 0.167 nan 8.270 nan 0.000 0.447 382 D N 3.244 123.632 120.400 -0.021 0.000 2.363 382 D HA 0.002 4.642 4.640 0.001 0.000 0.240 382 D C -1.657 174.575 176.300 -0.114 0.000 1.236 382 D CA -1.688 52.266 54.000 -0.076 0.000 0.927 382 D CB 0.052 40.793 40.800 -0.098 0.000 1.150 382 D HN 0.143 nan 8.370 nan 0.000 0.458 383 P HA -0.187 nan 4.420 nan 0.000 0.218 383 P C 0.607 177.810 177.300 -0.161 0.000 1.152 383 P CA 1.629 64.600 63.100 -0.216 0.000 0.857 383 P CB -0.234 31.258 31.700 -0.347 0.000 0.787 384 H N -2.362 116.624 119.070 -0.140 0.000 2.553 384 H HA 0.220 4.776 4.556 0.001 0.000 0.269 384 H C 1.492 176.785 175.328 -0.057 0.000 1.011 384 H CA 0.175 56.133 56.048 -0.151 0.000 1.150 384 H CB -0.519 29.049 29.762 -0.323 0.000 1.339 384 H HN 0.159 nan 8.280 nan 0.000 0.604 385 G N 1.398 110.233 108.800 0.058 0.000 2.189 385 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 385 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 385 G C 0.085 175.027 174.900 0.070 0.000 0.975 385 G CA 0.305 45.450 45.100 0.074 0.000 0.644 385 G HN 0.682 nan 8.290 nan 0.000 0.537 386 N N 0.026 118.732 118.700 0.010 0.000 2.509 386 N HA 0.649 5.390 4.740 0.001 0.000 0.287 386 N C 0.176 175.625 175.510 -0.101 0.000 1.121 386 N CA -0.278 52.688 53.050 -0.139 0.000 0.977 386 N CB 1.240 39.616 38.487 -0.184 0.000 1.167 386 N HN 0.364 nan 8.380 nan 0.000 0.476 387 F N -0.404 119.548 119.950 0.002 0.000 2.518 387 F HA 0.633 5.160 4.527 0.000 0.000 0.338 387 F C -0.520 175.272 175.800 -0.012 0.000 1.065 387 F CA -1.280 56.708 58.000 -0.019 0.000 1.012 387 F CB 0.638 39.614 39.000 -0.041 0.000 1.297 387 F HN 0.600 nan 8.300 nan 0.000 0.489 388 N N -1.608 117.251 118.700 0.265 0.000 2.416 388 N HA 0.479 5.220 4.740 0.001 0.000 0.276 388 N C -1.165 174.442 175.510 0.161 0.000 1.261 388 N CA -0.825 52.342 53.050 0.195 0.000 0.790 388 N CB 1.801 40.337 38.487 0.082 0.000 1.554 388 N HN 0.762 nan 8.380 nan 0.000 0.481 389 V N -1.827 118.155 119.914 0.113 0.000 2.908 389 V HA 0.374 4.494 4.120 0.001 0.000 0.369 389 V C 0.491 176.591 176.094 0.010 0.000 1.259 389 V CA -0.326 61.996 62.300 0.037 0.000 1.406 389 V CB -0.603 31.228 31.823 0.013 0.000 1.475 389 V HN 0.611 nan 8.190 nan 0.000 0.587 390 S N 1.169 116.883 115.700 0.024 0.000 2.447 390 S HA -0.001 4.469 4.470 0.001 0.000 0.233 390 S C 1.909 176.510 174.600 0.002 0.000 1.006 390 S CA 1.113 59.323 58.200 0.017 0.000 0.957 390 S CB -0.258 62.963 63.200 0.036 0.000 0.773 390 S HN 0.734 nan 8.310 nan 0.000 0.507 391 R N 0.533 121.032 120.500 -0.003 0.000 2.316 391 R HA 0.114 4.454 4.340 0.001 0.000 0.202 391 R C 0.352 176.638 176.300 -0.024 0.000 1.029 391 R CA 0.233 56.333 56.100 -0.001 0.000 1.018 391 R CB -0.023 30.277 30.300 0.001 0.000 0.888 391 R HN 0.200 nan 8.270 nan 0.000 0.471 392 V N 3.174 123.048 119.914 -0.065 0.000 2.347 392 V HA 0.331 4.451 4.120 0.001 0.000 0.280 392 V C -2.531 173.487 176.094 -0.127 0.000 1.021 392 V CA -2.636 59.593 62.300 -0.118 0.000 0.847 392 V CB 1.629 33.348 31.823 -0.174 0.000 0.990 392 V HN -0.030 nan 8.190 nan 0.000 0.444 393 P HA 0.347 nan 4.420 nan 0.000 0.292 393 P C 0.794 177.937 177.300 -0.261 0.000 1.326 393 P CA -0.121 62.870 63.100 -0.181 0.000 0.787 393 P CB 1.493 33.117 31.700 -0.126 0.000 0.903 394 T N 1.727 116.075 114.554 -0.343 0.000 2.635 394 T HA -0.199 4.151 4.350 0.001 0.000 0.267 394 T C 1.578 175.893 174.700 -0.641 0.000 1.040 394 T CA 1.843 63.616 62.100 -0.545 0.000 1.156 394 T CB -0.280 68.299 68.868 -0.481 0.000 0.863 394 T HN 0.581 nan 8.240 nan 0.000 0.430 395 E N 2.052 122.041 120.200 -0.352 0.000 2.072 395 E HA -0.182 4.169 4.350 0.001 0.000 0.191 395 E C 1.874 178.369 176.600 -0.174 0.000 0.985 395 E CA 1.309 57.617 56.400 -0.152 0.000 0.801 395 E CB -0.328 29.356 29.700 -0.026 0.000 0.750 395 E HN 0.437 nan 8.360 nan 0.000 0.452 396 K N 0.322 120.621 120.400 -0.169 0.000 2.103 396 K HA -0.044 4.276 4.320 0.001 0.000 0.204 396 K C 2.405 178.980 176.600 -0.042 0.000 1.052 396 K CA 0.950 57.180 56.287 -0.095 0.000 0.945 396 K CB -0.256 32.232 32.500 -0.020 0.000 0.722 396 K HN 0.055 nan 8.250 nan 0.000 0.443 397 L N 1.000 122.157 121.223 -0.109 0.000 1.990 397 L HA -0.178 4.163 4.340 0.001 0.000 0.213 397 L C 1.991 178.888 176.870 0.046 0.000 1.072 397 L CA 1.748 56.527 54.840 -0.103 0.000 0.755 397 L CB -0.467 41.459 42.059 -0.221 0.000 0.889 397 L HN 0.127 nan 8.230 nan 0.000 0.432 398 F N -0.918 118.987 119.950 -0.074 0.000 2.171 398 F HA -0.255 4.272 4.527 0.001 0.000 0.300 398 F C 2.358 178.077 175.800 -0.135 0.000 1.090 398 F CA 0.901 58.865 58.000 -0.059 0.000 1.293 398 F CB -0.274 38.756 39.000 0.049 0.000 1.013 398 F HN 0.127 nan 8.300 nan 0.000 0.486 399 I N 0.267 120.788 120.570 -0.081 0.000 2.142 399 I HA -0.284 3.886 4.170 0.001 0.000 0.240 399 I C 2.354 178.456 176.117 -0.025 0.000 1.078 399 I CA 1.442 62.605 61.300 -0.229 0.000 1.343 399 I CB -0.440 37.316 38.000 -0.408 0.000 1.046 399 I HN 0.137 nan 8.210 nan 0.000 0.405 400 E N 0.436 120.635 120.200 -0.001 0.000 2.051 400 E HA -0.247 4.103 4.350 0.001 0.000 0.192 400 E C 2.298 178.901 176.600 0.005 0.000 0.991 400 E CA 1.476 57.894 56.400 0.031 0.000 0.799 400 E CB -0.211 29.535 29.700 0.077 0.000 0.748 400 E HN 0.527 nan 8.360 nan 0.000 0.449 401 M N 0.299 119.897 119.600 -0.004 0.000 2.159 401 M HA -0.136 4.344 4.480 0.001 0.000 0.263 401 M C 2.376 178.622 176.300 -0.091 0.000 1.063 401 M CA 1.236 56.513 55.300 -0.038 0.000 1.110 401 M CB -0.311 32.278 32.600 -0.018 0.000 1.374 401 M HN 0.086 nan 8.290 nan 0.000 0.411 402 I N 0.136 120.636 120.570 -0.116 0.000 2.202 402 I HA -0.308 3.862 4.170 0.001 0.000 0.242 402 I C 2.554 178.483 176.117 -0.313 0.000 1.091 402 I CA 1.446 62.585 61.300 -0.269 0.000 1.368 402 I CB -0.441 37.344 38.000 -0.359 0.000 1.058 402 I HN 0.364 nan 8.210 nan 0.000 0.410 403 Q N -0.085 119.633 119.800 -0.136 0.000 2.077 403 Q HA -0.254 4.086 4.340 0.001 0.000 0.206 403 Q C 2.384 178.358 176.000 -0.043 0.000 0.989 403 Q CA 2.112 57.911 55.803 -0.006 0.000 0.853 403 Q CB -0.350 28.474 28.738 0.144 0.000 0.907 403 Q HN 0.449 nan 8.270 nan 0.000 0.418 404 S N 0.297 115.970 115.700 -0.046 0.000 2.351 404 S HA -0.200 4.271 4.470 0.001 0.000 0.220 404 S C 1.928 176.482 174.600 -0.076 0.000 1.035 404 S CA 1.056 59.229 58.200 -0.046 0.000 1.031 404 S CB -0.045 63.129 63.200 -0.044 0.000 0.928 404 S HN 0.254 nan 8.310 nan 0.000 0.433 405 R N 0.739 121.166 120.500 -0.121 0.000 2.113 405 R HA -0.086 4.254 4.340 0.001 0.000 0.244 405 R C 2.408 178.610 176.300 -0.164 0.000 1.142 405 R CA 1.603 57.616 56.100 -0.145 0.000 0.953 405 R CB -1.373 28.813 30.300 -0.191 0.000 0.860 405 R HN 0.488 nan 8.270 nan 0.000 0.438 406 L N 0.898 121.980 121.223 -0.235 0.000 2.093 406 L HA -0.159 4.181 4.340 0.001 0.000 0.208 406 L C 2.013 178.868 176.870 -0.024 0.000 1.085 406 L CA 0.954 55.636 54.840 -0.264 0.000 0.755 406 L CB -0.472 41.298 42.059 -0.482 0.000 0.904 406 L HN 0.154 nan 8.230 nan 0.000 0.435 407 N N 0.130 118.832 118.700 0.003 0.000 2.120 407 N HA -0.181 4.559 4.740 0.001 0.000 0.188 407 N C 1.440 176.973 175.510 0.037 0.000 1.024 407 N CA 1.379 54.460 53.050 0.052 0.000 0.852 407 N CB -0.367 38.144 38.487 0.040 0.000 1.003 407 N HN 0.283 nan 8.380 nan 0.000 0.424 408 D N 0.528 120.929 120.400 0.003 0.000 2.097 408 D HA -0.101 4.540 4.640 0.001 0.000 0.195 408 D C 1.988 178.294 176.300 0.011 0.000 0.989 408 D CA 0.865 54.864 54.000 -0.001 0.000 0.827 408 D CB -0.227 40.560 40.800 -0.023 0.000 0.966 408 D HN 0.300 nan 8.370 nan 0.000 0.456 409 M N 0.236 119.839 119.600 0.006 0.000 2.159 409 M HA -0.139 4.342 4.480 0.001 0.000 0.263 409 M C 2.195 178.548 176.300 0.087 0.000 1.063 409 M CA 1.131 56.448 55.300 0.029 0.000 1.110 409 M CB -0.060 32.539 32.600 -0.003 0.000 1.374 409 M HN -0.108 nan 8.290 nan 0.000 0.411 410 K N 0.672 121.150 120.400 0.130 0.000 2.057 410 K HA -0.159 4.161 4.320 0.001 0.000 0.207 410 K C 1.845 178.485 176.600 0.065 0.000 1.049 410 K CA 1.374 57.737 56.287 0.127 0.000 0.931 410 K CB 0.097 32.688 32.500 0.152 0.000 0.714 410 K HN 0.214 nan 8.250 nan 0.000 0.440 411 K N 0.295 120.726 120.400 0.051 0.000 2.097 411 K HA -0.148 4.172 4.320 0.001 0.000 0.206 411 K C 1.592 178.207 176.600 0.025 0.000 1.049 411 K CA 1.519 57.825 56.287 0.032 0.000 0.933 411 K CB -0.014 32.501 32.500 0.026 0.000 0.717 411 K HN 0.276 nan 8.250 nan 0.000 0.442 412 R N -0.118 120.398 120.500 0.026 0.000 2.480 412 R HA 0.170 4.510 4.340 0.001 0.000 0.277 412 R C 0.414 176.729 176.300 0.025 0.000 1.008 412 R CA 0.426 56.538 56.100 0.020 0.000 1.090 412 R CB -0.012 30.296 30.300 0.013 0.000 1.234 412 R HN 0.095 nan 8.270 nan 0.000 0.549 413 G N 1.686 110.505 108.800 0.033 0.000 2.249 413 G HA2 -0.305 3.656 3.960 0.001 0.000 0.273 413 G HA3 -0.305 3.656 3.960 0.001 0.000 0.273 413 G C -0.071 174.854 174.900 0.041 0.000 1.036 413 G CA 0.609 45.728 45.100 0.032 0.000 0.824 413 G HN 0.690 nan 8.290 nan 0.000 0.504 414 E N -1.395 118.844 120.200 0.065 0.000 2.734 414 E HA 0.392 4.742 4.350 0.001 0.000 0.211 414 E C -0.421 176.276 176.600 0.161 0.000 0.991 414 E CA -0.611 55.835 56.400 0.078 0.000 1.065 414 E CB 0.949 30.679 29.700 0.049 0.000 1.047 414 E HN 0.506 nan 8.360 nan 0.000 0.470 415 Y N 0.949 121.248 120.300 -0.001 0.000 2.274 415 Y HA 0.236 4.786 4.550 0.001 0.000 0.323 415 Y C -0.113 175.800 175.900 0.021 0.000 1.171 415 Y CA -1.179 56.923 58.100 0.004 0.000 1.163 415 Y CB 0.960 39.414 38.460 -0.010 0.000 1.183 415 Y HN -0.256 nan 8.280 nan 0.000 0.424 416 K N 3.150 123.368 120.400 -0.303 0.000 2.352 416 K HA 0.244 4.565 4.320 0.001 0.000 0.194 416 K C 0.981 177.309 176.600 -0.452 0.000 1.038 416 K CA 0.567 56.682 56.287 -0.286 0.000 1.023 416 K CB 0.694 33.126 32.500 -0.114 0.000 0.840 416 K HN 0.768 nan 8.250 nan 0.000 0.519 417 G N 1.334 109.646 108.800 -0.814 0.000 2.553 417 G HA2 0.167 4.127 3.960 0.001 0.000 0.278 417 G HA3 0.167 4.127 3.960 0.001 0.000 0.278 417 G C -0.444 174.191 174.900 -0.442 0.000 1.349 417 G CA -0.346 44.447 45.100 -0.510 0.000 1.037 417 G HN 0.178 nan 8.290 nan 0.000 0.508 418 S N -1.600 114.110 115.700 0.016 0.000 2.532 418 S HA 0.600 5.070 4.470 0.001 0.000 0.299 418 S C -1.306 173.557 174.600 0.437 0.000 1.105 418 S CA -0.701 57.607 58.200 0.179 0.000 1.018 418 S CB 1.758 65.024 63.200 0.110 0.000 1.021 418 S HN 0.593 nan 8.310 nan 0.000 0.483 419 F N 2.623 122.758 119.950 0.310 0.000 2.347 419 F HA 0.570 5.097 4.527 0.000 0.000 0.366 419 F C -0.627 175.327 175.800 0.256 0.000 1.107 419 F CA -0.310 57.872 58.000 0.303 0.000 1.058 419 F CB 1.308 40.424 39.000 0.194 0.000 1.236 419 F HN 0.657 nan 8.300 nan 0.000 0.456 420 T N 7.844 122.336 114.554 -0.105 0.000 2.934 420 T HA 0.364 4.715 4.350 0.001 0.000 0.328 420 T C -2.870 171.739 174.700 -0.152 0.000 1.068 420 T CA -1.330 60.727 62.100 -0.073 0.000 1.018 420 T CB 1.218 70.190 68.868 0.174 0.000 1.009 420 T HN 0.292 nan 8.240 nan 0.000 0.471 421 P HA 0.543 nan 4.420 nan 0.000 0.282 421 P C -0.986 176.225 177.300 -0.149 0.000 1.249 421 P CA -0.598 62.353 63.100 -0.247 0.000 0.806 421 P CB 1.303 32.769 31.700 -0.390 0.000 0.984 422 V N 3.064 122.931 119.914 -0.080 0.000 2.577 422 V HA 0.279 4.399 4.120 0.001 0.000 0.303 422 V C 0.011 176.038 176.094 -0.113 0.000 1.042 422 V CA -0.629 61.560 62.300 -0.185 0.000 0.872 422 V CB 1.900 33.559 31.823 -0.273 0.000 0.998 422 V HN 0.659 nan 8.190 nan 0.000 0.423 423 D N 3.100 123.345 120.400 -0.257 0.000 2.217 423 D HA 0.484 5.124 4.640 0.001 0.000 0.248 423 D C -1.015 174.979 176.300 -0.510 0.000 1.008 423 D CA -0.477 53.405 54.000 -0.197 0.000 0.914 423 D CB 1.927 42.651 40.800 -0.127 0.000 1.182 423 D HN 0.591 nan 8.370 nan 0.000 0.451 424 H N 0.135 119.181 119.070 -0.040 0.000 2.894 424 H HA 0.353 4.909 4.556 0.000 0.000 0.367 424 H C -1.416 173.755 175.328 -0.261 0.000 1.144 424 H CA -0.685 55.213 56.048 -0.250 0.000 1.180 424 H CB 2.064 31.536 29.762 -0.483 0.000 1.758 424 H HN 0.327 nan 8.280 nan 0.000 0.541 425 F N 3.525 123.238 119.950 -0.395 0.000 2.553 425 F HA 0.427 4.954 4.527 0.000 0.000 0.335 425 F C -1.697 173.914 175.800 -0.317 0.000 1.148 425 F CA -1.584 56.231 58.000 -0.309 0.000 0.963 425 F CB 0.324 39.254 39.000 -0.116 0.000 1.217 425 F HN 0.368 nan 8.300 nan 0.000 0.441 426 F N 3.805 123.756 119.950 0.001 0.000 2.450 426 F HA 0.666 5.193 4.527 0.000 0.000 0.332 426 F C 0.875 176.378 175.800 -0.494 0.000 1.093 426 F CA -0.090 57.770 58.000 -0.233 0.000 1.003 426 F CB 2.219 41.107 39.000 -0.187 0.000 1.151 426 F HN 0.621 nan 8.300 nan 0.000 0.474 427 G N 0.769 109.486 108.800 -0.138 0.000 4.308 427 G HA2 -0.144 3.817 3.960 0.001 0.000 0.198 427 G HA3 -0.144 3.817 3.960 0.001 0.000 0.198 427 G C 0.526 175.354 174.900 -0.120 0.000 0.980 427 G CA -0.214 44.745 45.100 -0.235 0.000 0.961 427 G HN 0.577 nan 8.290 nan 0.000 0.318 428 Y N 2.553 122.820 120.300 -0.056 0.000 2.293 428 Y HA 0.005 4.555 4.550 0.000 0.000 0.291 428 Y C 2.707 178.611 175.900 0.006 0.000 1.137 428 Y CA 1.580 59.661 58.100 -0.031 0.000 1.202 428 Y CB 0.322 38.746 38.460 -0.059 0.000 0.990 428 Y HN 0.356 nan 8.280 nan 0.000 0.537 429 E N -0.188 120.119 120.200 0.178 0.000 2.476 429 E HA 0.066 4.416 4.350 0.001 0.000 0.191 429 E C 1.433 178.061 176.600 0.048 0.000 1.064 429 E CA 0.843 57.306 56.400 0.104 0.000 0.866 429 E CB 0.136 29.892 29.700 0.094 0.000 0.952 429 E HN 0.458 nan 8.360 nan 0.000 0.492 430 G N 1.881 110.718 108.800 0.062 0.000 2.727 430 G HA2 -0.057 3.904 3.960 0.001 0.000 0.207 430 G HA3 -0.057 3.904 3.960 0.001 0.000 0.207 430 G C 1.643 176.471 174.900 -0.121 0.000 1.060 430 G CA -0.054 44.975 45.100 -0.118 0.000 0.814 430 G HN 0.279 nan 8.290 nan 0.000 0.576 431 R N -0.257 120.213 120.500 -0.050 0.000 2.254 431 R HA 0.297 4.638 4.340 0.001 0.000 0.195 431 R C 0.866 177.089 176.300 -0.129 0.000 0.957 431 R CA 0.839 56.885 56.100 -0.090 0.000 1.024 431 R CB 0.101 30.346 30.300 -0.092 0.000 0.952 431 R HN 0.065 nan 8.270 nan 0.000 0.484 432 S N 0.453 116.099 115.700 -0.091 0.000 2.663 432 S HA 0.381 4.851 4.470 0.001 0.000 0.243 432 S C 0.218 174.755 174.600 -0.104 0.000 1.009 432 S CA -0.305 57.831 58.200 -0.106 0.000 0.988 432 S CB 1.033 64.188 63.200 -0.075 0.000 0.896 432 S HN 0.489 nan 8.310 nan 0.000 0.502 433 A N 1.051 123.828 122.820 -0.072 0.000 2.429 433 A HA 0.532 4.853 4.320 0.001 0.000 0.242 433 A C -0.161 177.423 177.584 0.000 0.000 1.088 433 A CA -0.053 51.964 52.037 -0.034 0.000 0.784 433 A CB -0.207 18.793 19.000 -0.000 0.000 1.038 433 A HN 0.377 nan 8.150 nan 0.000 0.501 434 F N 1.844 121.847 119.950 0.089 0.000 2.578 434 F HA 0.206 4.733 4.527 0.001 0.000 0.376 434 F C -1.308 174.606 175.800 0.189 0.000 1.085 434 F CA -0.828 57.258 58.000 0.143 0.000 1.260 434 F CB 0.357 39.454 39.000 0.162 0.000 1.095 434 F HN 0.353 nan 8.300 nan 0.000 0.573 435 P HA 0.057 nan 4.420 nan 0.000 0.271 435 P C -0.457 177.068 177.300 0.375 0.000 1.216 435 P CA -0.397 62.885 63.100 0.303 0.000 0.776 435 P CB 0.958 32.811 31.700 0.254 0.000 0.881 436 S N 2.375 118.228 115.700 0.254 0.000 2.592 436 S HA -0.037 4.434 4.470 0.001 0.000 0.256 436 S C 1.321 176.008 174.600 0.143 0.000 1.369 436 S CA 0.023 58.297 58.200 0.123 0.000 0.984 436 S CB -0.245 63.001 63.200 0.076 0.000 0.919 436 S HN 0.366 nan 8.310 nan 0.000 0.576 437 N N 0.326 119.040 118.700 0.023 0.000 2.104 437 N HA -0.067 4.674 4.740 0.001 0.000 0.190 437 N C 1.202 176.853 175.510 0.236 0.000 1.024 437 N CA 1.335 54.412 53.050 0.045 0.000 0.853 437 N CB -0.883 37.606 38.487 0.004 0.000 1.008 437 N HN 0.679 nan 8.380 nan 0.000 0.424 438 F N 2.001 122.047 119.950 0.161 0.000 2.043 438 F HA -0.229 4.298 4.527 0.001 0.000 0.297 438 F C 1.915 177.934 175.800 0.365 0.000 1.121 438 F CA 1.695 59.862 58.000 0.279 0.000 1.199 438 F CB -0.343 38.777 39.000 0.199 0.000 0.968 438 F HN -0.017 nan 8.300 nan 0.000 0.478 439 D N -0.285 120.348 120.400 0.388 0.000 2.144 439 D HA -0.136 4.504 4.640 0.001 0.000 0.199 439 D C 2.470 178.890 176.300 0.199 0.000 0.984 439 D CA 1.477 55.660 54.000 0.305 0.000 0.834 439 D CB -0.305 40.724 40.800 0.383 0.000 0.955 439 D HN 0.298 nan 8.370 nan 0.000 0.465 440 S N 0.815 116.648 115.700 0.221 0.000 2.356 440 S HA -0.140 4.330 4.470 0.001 0.000 0.223 440 S C 1.450 176.212 174.600 0.269 0.000 1.032 440 S CA 1.073 59.412 58.200 0.233 0.000 1.005 440 S CB -0.114 63.224 63.200 0.231 0.000 0.867 440 S HN 0.243 nan 8.310 nan 0.000 0.449 441 D N 0.093 120.664 120.400 0.285 0.000 2.097 441 D HA -0.064 4.576 4.640 0.001 0.000 0.197 441 D C 1.709 178.282 176.300 0.455 0.000 0.984 441 D CA 0.914 55.102 54.000 0.312 0.000 0.826 441 D CB -0.499 40.444 40.800 0.239 0.000 0.973 441 D HN 0.367 nan 8.370 nan 0.000 0.460 442 Y N 1.539 121.935 120.300 0.159 0.000 2.128 442 Y HA -0.246 4.304 4.550 0.001 0.000 0.284 442 Y C 2.361 178.260 175.900 -0.002 0.000 1.154 442 Y CA 0.665 58.725 58.100 -0.068 0.000 1.149 442 Y CB -0.745 37.362 38.460 -0.588 0.000 0.976 442 Y HN 0.015 nan 8.280 nan 0.000 0.505 443 C N -0.908 118.314 119.300 -0.130 0.000 2.446 443 C HA -0.158 4.302 4.460 0.001 0.000 0.277 443 C C 2.527 177.455 174.990 -0.103 0.000 1.275 443 C CA 1.026 59.838 59.018 -0.342 0.000 1.727 443 C CB -1.744 25.727 27.740 -0.448 0.000 2.010 443 C HN 0.700 nan 8.230 nan 0.000 0.486 444 Y N 2.059 122.347 120.300 -0.020 0.000 2.165 444 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 444 Y C 2.648 178.614 175.900 0.111 0.000 1.155 444 Y CA 2.075 60.212 58.100 0.063 0.000 1.164 444 Y CB -0.346 38.170 38.460 0.094 0.000 0.978 444 Y HN 0.259 nan 8.280 nan 0.000 0.513 445 S N 0.526 116.398 115.700 0.286 0.000 2.353 445 S HA -0.229 4.241 4.470 0.001 0.000 0.222 445 S C 2.006 176.698 174.600 0.153 0.000 1.035 445 S CA 1.712 60.071 58.200 0.265 0.000 1.025 445 S CB -0.736 62.717 63.200 0.421 0.000 0.902 445 S HN 0.452 nan 8.310 nan 0.000 0.440 446 L N 0.964 122.204 121.223 0.029 0.000 2.043 446 L HA -0.141 4.199 4.340 0.001 0.000 0.212 446 L C 2.687 179.547 176.870 -0.017 0.000 1.075 446 L CA 1.364 56.186 54.840 -0.031 0.000 0.752 446 L CB -0.943 40.999 42.059 -0.195 0.000 0.891 446 L HN 0.441 nan 8.230 nan 0.000 0.432 447 G N -1.797 106.963 108.800 -0.067 0.000 2.394 447 G HA2 -0.289 3.672 3.960 0.001 0.000 0.214 447 G HA3 -0.289 3.672 3.960 0.001 0.000 0.214 447 G C 1.474 176.331 174.900 -0.071 0.000 1.176 447 G CA 0.350 45.397 45.100 -0.089 0.000 0.786 447 G HN 0.278 nan 8.290 nan 0.000 0.533 448 Y N 1.394 121.578 120.300 -0.192 0.000 2.165 448 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 448 Y C 2.749 178.635 175.900 -0.023 0.000 1.155 448 Y CA 2.049 60.071 58.100 -0.129 0.000 1.164 448 Y CB -0.107 38.277 38.460 -0.126 0.000 0.978 448 Y HN 0.326 nan 8.280 nan 0.000 0.513 449 N N -0.108 118.719 118.700 0.212 0.000 2.188 449 N HA -0.159 4.581 4.740 0.001 0.000 0.184 449 N C 1.872 177.449 175.510 0.112 0.000 1.018 449 N CA 1.273 54.450 53.050 0.211 0.000 0.858 449 N CB -0.436 38.201 38.487 0.251 0.000 0.989 449 N HN 0.370 nan 8.380 nan 0.000 0.426 450 A N 0.099 122.946 122.820 0.045 0.000 1.892 450 A HA -0.162 4.159 4.320 0.001 0.000 0.218 450 A C 2.370 179.911 177.584 -0.071 0.000 1.188 450 A CA 1.914 53.952 52.037 0.002 0.000 0.631 450 A CB -1.114 17.877 19.000 -0.015 0.000 0.822 450 A HN 0.197 nan 8.150 nan 0.000 0.447 451 V N -0.291 119.526 119.914 -0.161 0.000 2.295 451 V HA -0.252 3.868 4.120 0.001 0.000 0.246 451 V C 2.598 178.485 176.094 -0.344 0.000 1.049 451 V CA 1.999 64.116 62.300 -0.305 0.000 1.024 451 V CB -0.858 30.701 31.823 -0.441 0.000 0.648 451 V HN 0.406 nan 8.190 nan 0.000 0.447 452 V N -0.121 119.637 119.914 -0.262 0.000 2.324 452 V HA -0.315 3.806 4.120 0.001 0.000 0.250 452 V C 2.331 178.340 176.094 -0.142 0.000 1.060 452 V CA 2.134 64.276 62.300 -0.263 0.000 1.042 452 V CB -0.719 30.925 31.823 -0.298 0.000 0.650 452 V HN 0.449 nan 8.190 nan 0.000 0.450 453 L N -0.855 120.371 121.223 0.005 0.000 2.042 453 L HA -0.204 4.136 4.340 0.001 0.000 0.210 453 L C 2.412 179.265 176.870 -0.027 0.000 1.076 453 L CA 1.778 56.637 54.840 0.033 0.000 0.749 453 L CB -0.495 41.579 42.059 0.025 0.000 0.893 453 L HN 0.264 nan 8.230 nan 0.000 0.432 454 I N -0.417 120.115 120.570 -0.063 0.000 2.226 454 I HA -0.304 3.866 4.170 0.001 0.000 0.245 454 I C 2.323 178.452 176.117 0.019 0.000 1.100 454 I CA 1.220 62.494 61.300 -0.043 0.000 1.374 454 I CB -0.121 37.794 38.000 -0.142 0.000 1.057 454 I HN 0.194 nan 8.210 nan 0.000 0.413 455 L N 0.278 121.414 121.223 -0.146 0.000 2.362 455 L HA -0.151 4.190 4.340 0.001 0.000 0.219 455 L C 1.361 178.243 176.870 0.019 0.000 1.134 455 L CA 0.950 55.724 54.840 -0.110 0.000 0.807 455 L CB -0.468 41.307 42.059 -0.473 0.000 0.927 455 L HN 0.356 nan 8.230 nan 0.000 0.447 456 N N -0.104 118.595 118.700 -0.002 0.000 2.276 456 N HA 0.074 4.815 4.740 0.001 0.000 0.212 456 N C 1.208 176.732 175.510 0.024 0.000 1.127 456 N CA 0.816 53.873 53.050 0.012 0.000 0.834 456 N CB 1.058 39.557 38.487 0.020 0.000 1.014 456 N HN 0.377 nan 8.380 nan 0.000 0.491 457 G N 1.027 109.859 108.800 0.053 0.000 2.179 457 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 457 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 457 G C 0.070 175.023 174.900 0.088 0.000 0.977 457 G CA -0.112 45.017 45.100 0.050 0.000 0.641 457 G HN 0.262 nan 8.290 nan 0.000 0.533 458 L N 0.928 122.193 121.223 0.071 0.000 2.380 458 L HA 0.631 4.971 4.340 0.001 0.000 0.273 458 L C 0.817 177.804 176.870 0.194 0.000 1.138 458 L CA 0.173 55.075 54.840 0.103 0.000 0.832 458 L CB 1.423 43.405 42.059 -0.129 0.000 1.124 458 L HN 0.192 nan 8.230 nan 0.000 0.454 459 T N 0.816 115.540 114.554 0.284 0.000 2.916 459 T HA 0.583 4.933 4.350 0.001 0.000 0.292 459 T C 0.641 175.501 174.700 0.267 0.000 1.064 459 T CA 0.281 62.537 62.100 0.259 0.000 1.011 459 T CB 1.582 70.582 68.868 0.221 0.000 1.152 459 T HN 0.907 nan 8.240 nan 0.000 0.510 460 G N 1.092 109.997 108.800 0.176 0.000 2.153 460 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 460 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 460 G C -0.254 174.601 174.900 -0.075 0.000 0.994 460 G CA 0.564 45.692 45.100 0.047 0.000 0.698 460 G HN 0.661 nan 8.290 nan 0.000 0.521 461 Y N -0.836 119.472 120.300 0.013 0.000 2.419 461 Y HA 0.684 5.235 4.550 0.000 0.000 0.328 461 Y C 0.698 176.594 175.900 -0.007 0.000 1.162 461 Y CA -0.866 57.225 58.100 -0.016 0.000 1.174 461 Y CB 1.542 39.992 38.460 -0.017 0.000 1.228 461 Y HN 0.189 nan 8.280 nan 0.000 0.473 462 M N 2.674 122.362 119.600 0.146 0.000 2.180 462 M HA 0.297 4.777 4.480 0.001 0.000 0.350 462 M C -0.171 176.197 176.300 0.114 0.000 1.125 462 M CA -0.407 54.952 55.300 0.098 0.000 1.031 462 M CB 0.847 33.474 32.600 0.045 0.000 1.623 462 M HN 0.683 nan 8.290 nan 0.000 0.451 463 S N 4.038 119.796 115.700 0.097 0.000 2.552 463 S HA 0.175 4.645 4.470 0.001 0.000 0.289 463 S C -0.769 173.883 174.600 0.088 0.000 1.304 463 S CA -0.309 57.943 58.200 0.087 0.000 1.063 463 S CB 0.064 63.306 63.200 0.071 0.000 0.848 463 S HN 0.844 nan 8.310 nan 0.000 0.499 464 C N 7.641 126.995 119.300 0.090 0.000 2.551 464 C HA 0.676 5.137 4.460 0.001 0.000 0.332 464 C C -1.385 173.674 174.990 0.114 0.000 1.139 464 C CA -0.857 58.221 59.018 0.101 0.000 1.328 464 C CB 0.135 27.916 27.740 0.068 0.000 1.903 464 C HN 0.800 nan 8.230 nan 0.000 0.459 465 I N 5.590 126.252 120.570 0.154 0.000 2.436 465 I HA 0.501 4.671 4.170 0.001 0.000 0.289 465 I C -0.068 176.028 176.117 -0.034 0.000 1.010 465 I CA -0.333 61.030 61.300 0.106 0.000 1.098 465 I CB 1.561 39.655 38.000 0.158 0.000 1.266 465 I HN 0.719 nan 8.210 nan 0.000 0.434 466 K N 4.141 124.515 120.400 -0.043 0.000 2.313 466 K HA 0.507 4.828 4.320 0.001 0.000 0.235 466 K C -0.128 176.414 176.600 -0.097 0.000 1.035 466 K CA -0.804 55.437 56.287 -0.076 0.000 0.868 466 K CB 0.998 33.497 32.500 -0.001 0.000 1.232 466 K HN 0.437 nan 8.250 nan 0.000 0.459 467 N N 0.712 119.375 118.700 -0.062 0.000 2.780 467 N HA -0.161 4.580 4.740 0.001 0.000 0.248 467 N C 0.179 175.687 175.510 -0.003 0.000 1.102 467 N CA 0.411 53.476 53.050 0.025 0.000 0.697 467 N CB -1.708 36.867 38.487 0.147 0.000 1.028 467 N HN 0.541 nan 8.380 nan 0.000 0.554 468 L N -0.146 120.947 121.223 -0.217 0.000 2.362 468 L HA -0.102 4.238 4.340 0.001 0.000 0.219 468 L C 2.116 179.123 176.870 0.229 0.000 1.134 468 L CA 1.160 55.817 54.840 -0.305 0.000 0.807 468 L CB -0.300 41.541 42.059 -0.364 0.000 0.927 468 L HN 0.400 nan 8.230 nan 0.000 0.447 469 N N -0.217 118.585 118.700 0.169 0.000 2.512 469 N HA -0.072 4.669 4.740 0.001 0.000 0.183 469 N C 0.640 176.306 175.510 0.260 0.000 1.073 469 N CA 0.533 53.699 53.050 0.193 0.000 0.911 469 N CB 0.019 38.579 38.487 0.122 0.000 0.964 469 N HN 0.162 nan 8.380 nan 0.000 0.447 470 L N 1.186 122.619 121.223 0.351 0.000 2.431 470 L HA 0.336 4.676 4.340 0.001 0.000 0.260 470 L C 0.769 177.820 176.870 0.302 0.000 1.098 470 L CA -0.734 54.280 54.840 0.290 0.000 0.800 470 L CB 0.494 42.705 42.059 0.253 0.000 1.210 470 L HN 0.010 nan 8.230 nan 0.000 0.465 471 K N 1.530 121.982 120.400 0.086 0.000 2.469 471 K HA -0.014 4.307 4.320 0.001 0.000 0.274 471 K C -1.524 174.790 176.600 -0.476 0.000 0.983 471 K CA -0.963 55.260 56.287 -0.105 0.000 0.974 471 K CB 0.119 32.566 32.500 -0.089 0.000 0.913 471 K HN 0.320 nan 8.250 nan 0.000 0.493 472 P HA -0.181 nan 4.420 nan 0.000 0.219 472 P C 1.260 178.098 177.300 -0.771 0.000 1.146 472 P CA 1.153 63.203 63.100 -1.751 0.000 0.808 472 P CB 0.190 31.058 31.700 -1.388 0.000 0.779 473 T N -1.388 112.922 114.554 -0.407 0.000 2.881 473 T HA -0.126 4.225 4.350 0.001 0.000 0.270 473 T C 1.168 175.814 174.700 -0.090 0.000 1.068 473 T CA 1.384 63.367 62.100 -0.195 0.000 1.131 473 T CB -0.790 67.996 68.868 -0.136 0.000 0.871 473 T HN 0.009 nan 8.240 nan 0.000 0.479 474 D N -0.258 120.095 120.400 -0.079 0.000 2.339 474 D HA 0.062 4.703 4.640 0.001 0.000 0.217 474 D C 0.115 176.543 176.300 0.213 0.000 1.050 474 D CA -0.082 53.952 54.000 0.057 0.000 0.856 474 D CB 0.016 40.854 40.800 0.063 0.000 0.922 474 D HN 0.456 nan 8.370 nan 0.000 0.518 475 W N 0.844 122.176 121.300 0.053 0.000 2.137 475 W HA 0.279 4.940 4.660 0.000 0.000 0.344 475 W C 0.585 177.148 176.519 0.072 0.000 1.286 475 W CA -0.755 56.629 57.345 0.065 0.000 1.240 475 W CB -0.076 29.429 29.460 0.075 0.000 1.141 475 W HN -0.243 nan 8.180 nan 0.000 0.579 476 I N 1.791 122.535 120.570 0.290 0.000 2.404 476 I HA 0.452 4.622 4.170 0.001 0.000 0.293 476 I C 0.081 176.302 176.117 0.173 0.000 0.992 476 I CA -0.452 60.962 61.300 0.190 0.000 1.149 476 I CB 1.355 39.425 38.000 0.118 0.000 1.315 476 I HN 0.367 nan 8.210 nan 0.000 0.446 477 A N 4.237 127.174 122.820 0.195 0.000 2.324 477 A HA 0.969 5.289 4.320 0.001 0.000 0.330 477 A C 0.041 177.605 177.584 -0.034 0.000 1.165 477 A CA 0.142 52.309 52.037 0.216 0.000 0.813 477 A CB 1.042 20.301 19.000 0.431 0.000 1.197 477 A HN 0.874 nan 8.150 nan 0.000 0.484 478 G N -0.397 108.318 108.800 -0.141 0.000 2.510 478 G HA2 0.672 4.632 3.960 0.001 0.000 0.277 478 G HA3 0.672 4.632 3.960 0.001 0.000 0.277 478 G C -0.438 174.310 174.900 -0.253 0.000 1.223 478 G CA 0.179 45.000 45.100 -0.466 0.000 0.887 478 G HN 1.682 nan 8.290 nan 0.000 0.485 479 G N -1.441 107.222 108.800 -0.227 0.000 2.719 479 G HA2 0.649 4.610 3.960 0.001 0.000 0.298 479 G HA3 0.649 4.610 3.960 0.001 0.000 0.298 479 G C -1.772 173.200 174.900 0.121 0.000 1.411 479 G CA -0.338 44.745 45.100 -0.028 0.000 0.991 479 G HN 1.099 nan 8.290 nan 0.000 0.509 480 V N 2.980 122.991 119.914 0.161 0.000 2.495 480 V HA 0.545 4.665 4.120 0.001 0.000 0.298 480 V C -2.051 173.971 176.094 -0.119 0.000 1.031 480 V CA -1.754 60.533 62.300 -0.022 0.000 0.871 480 V CB 2.340 34.103 31.823 -0.101 0.000 0.988 480 V HN 0.667 nan 8.190 nan 0.000 0.432 481 P HA 0.224 nan 4.420 nan 0.000 0.276 481 P C 0.778 177.842 177.300 -0.393 0.000 1.230 481 P CA -0.102 62.618 63.100 -0.633 0.000 0.776 481 P CB 1.226 32.544 31.700 -0.636 0.000 0.888 482 L N 2.255 123.269 121.223 -0.348 0.000 2.141 482 L HA -0.155 4.185 4.340 0.001 0.000 0.209 482 L C 2.562 179.237 176.870 -0.325 0.000 1.094 482 L CA 2.157 56.840 54.840 -0.261 0.000 0.763 482 L CB -1.220 40.724 42.059 -0.191 0.000 0.908 482 L HN 0.450 nan 8.230 nan 0.000 0.437 483 T N -2.024 112.270 114.554 -0.434 0.000 2.821 483 T HA -0.267 4.083 4.350 0.001 0.000 0.267 483 T C 1.763 176.267 174.700 -0.327 0.000 1.046 483 T CA 1.354 63.168 62.100 -0.477 0.000 1.139 483 T CB -0.494 68.083 68.868 -0.485 0.000 0.871 483 T HN 0.479 nan 8.240 nan 0.000 0.454 484 M N 0.605 120.005 119.600 -0.334 0.000 2.446 484 M HA 0.194 4.674 4.480 0.001 0.000 0.263 484 M C 1.547 177.762 176.300 -0.142 0.000 1.066 484 M CA 1.489 56.636 55.300 -0.255 0.000 1.087 484 M CB -0.727 31.708 32.600 -0.275 0.000 1.406 484 M HN 0.180 nan 8.290 nan 0.000 0.459 485 L N -0.187 120.954 121.223 -0.137 0.000 2.592 485 L HA 0.343 4.683 4.340 0.001 0.000 0.227 485 L C 0.678 177.507 176.870 -0.069 0.000 1.127 485 L CA -0.305 54.490 54.840 -0.074 0.000 0.884 485 L CB -0.264 41.756 42.059 -0.066 0.000 1.065 485 L HN 0.396 nan 8.230 nan 0.000 0.457 486 M N 0.290 119.834 119.600 -0.093 0.000 2.471 486 M HA 0.270 4.750 4.480 0.001 0.000 0.309 486 M C -0.255 176.022 176.300 -0.037 0.000 1.186 486 M CA -0.206 55.049 55.300 -0.076 0.000 1.008 486 M CB 1.584 34.113 32.600 -0.119 0.000 1.551 486 M HN 0.126 nan 8.290 nan 0.000 0.477 487 N N -0.302 118.379 118.700 -0.032 0.000 2.831 487 N HA 0.582 5.323 4.740 0.001 0.000 0.276 487 N C -1.586 173.905 175.510 -0.031 0.000 1.416 487 N CA -0.949 52.090 53.050 -0.019 0.000 0.799 487 N CB 1.134 39.609 38.487 -0.020 0.000 1.554 487 N HN 0.387 nan 8.380 nan 0.000 0.541 488 M N 0.672 120.254 119.600 -0.030 0.000 2.209 488 M HA 0.297 4.777 4.480 0.001 0.000 0.355 488 M C -0.587 175.678 176.300 -0.059 0.000 1.171 488 M CA -0.178 55.091 55.300 -0.052 0.000 1.069 488 M CB 0.786 33.362 32.600 -0.039 0.000 1.622 488 M HN 0.752 nan 8.290 nan 0.000 0.459 489 E N 2.114 122.267 120.200 -0.078 0.000 2.166 489 E HA 0.228 4.578 4.350 0.001 0.000 0.275 489 E C -1.107 175.426 176.600 -0.111 0.000 0.941 489 E CA -0.309 56.037 56.400 -0.090 0.000 0.784 489 E CB 1.502 31.146 29.700 -0.094 0.000 1.115 489 E HN 0.623 nan 8.360 nan 0.000 0.399 490 E N 4.490 124.619 120.200 -0.119 0.000 2.146 490 E HA 0.256 4.606 4.350 0.001 0.000 0.282 490 E C -0.945 175.515 176.600 -0.233 0.000 0.989 490 E CA -0.439 55.878 56.400 -0.139 0.000 0.799 490 E CB 0.761 30.401 29.700 -0.100 0.000 1.088 490 E HN 0.384 nan 8.360 nan 0.000 0.397 491 R N 3.773 124.081 120.500 -0.320 0.000 2.510 491 R HA 0.154 4.494 4.340 0.001 0.000 0.294 491 R C -1.077 174.831 176.300 -0.653 0.000 1.056 491 R CA -0.634 55.051 56.100 -0.692 0.000 0.918 491 R CB 0.928 30.711 30.300 -0.861 0.000 1.187 491 R HN 0.730 nan 8.270 nan 0.000 0.437 492 Y N 0.836 121.050 120.300 -0.144 0.000 3.689 492 Y HA -0.300 4.251 4.550 0.001 0.000 0.221 492 Y C 1.122 176.959 175.900 -0.105 0.000 1.247 492 Y CA 0.446 58.429 58.100 -0.195 0.000 1.671 492 Y CB -1.914 36.337 38.460 -0.347 0.000 1.521 492 Y HN 1.115 nan 8.280 nan 0.000 0.632 493 G N -0.995 107.801 108.800 -0.007 0.000 2.176 493 G HA2 -0.265 3.696 3.960 0.001 0.000 0.253 493 G HA3 -0.265 3.696 3.960 0.001 0.000 0.253 493 G C -0.120 174.775 174.900 -0.008 0.000 0.979 493 G CA 0.288 45.388 45.100 -0.001 0.000 0.641 493 G HN 0.544 nan 8.290 nan 0.000 0.530 494 E N -0.263 119.921 120.200 -0.028 0.000 2.244 494 E HA 0.603 4.954 4.350 0.001 0.000 0.266 494 E C -0.445 176.125 176.600 -0.050 0.000 0.914 494 E CA -0.808 55.582 56.400 -0.017 0.000 0.794 494 E CB 1.393 31.102 29.700 0.015 0.000 1.210 494 E HN 0.127 nan 8.360 nan 0.000 0.414 495 K N 2.547 122.932 120.400 -0.025 0.000 2.484 495 K HA 0.265 4.586 4.320 0.001 0.000 0.226 495 K C -0.963 175.602 176.600 -0.060 0.000 1.031 495 K CA -0.309 55.951 56.287 -0.045 0.000 1.026 495 K CB 0.949 33.432 32.500 -0.028 0.000 1.412 495 K HN 0.191 nan 8.250 nan 0.000 0.492 496 K N 2.327 122.674 120.400 -0.089 0.000 2.118 496 K HA 0.317 4.637 4.320 0.001 0.000 0.267 496 K C -2.513 173.968 176.600 -0.199 0.000 0.991 496 K CA -2.043 54.157 56.287 -0.144 0.000 0.916 496 K CB 0.698 33.156 32.500 -0.070 0.000 1.041 496 K HN 0.155 nan 8.250 nan 0.000 0.455 497 P HA 0.109 nan 4.420 nan 0.000 0.272 497 P C -1.043 176.200 177.300 -0.095 0.000 1.223 497 P CA -0.450 62.531 63.100 -0.198 0.000 0.784 497 P CB 0.815 32.408 31.700 -0.179 0.000 0.923 498 V N 3.055 122.931 119.914 -0.063 0.000 3.120 498 V HA 0.464 4.585 4.120 0.001 0.000 0.303 498 V C -1.311 174.758 176.094 -0.042 0.000 1.238 498 V CA -0.909 61.365 62.300 -0.045 0.000 1.008 498 V CB 2.111 33.906 31.823 -0.047 0.000 1.064 498 V HN 0.288 nan 8.190 nan 0.000 0.434 499 I N 4.085 124.636 120.570 -0.032 0.000 2.355 499 I HA 0.460 4.630 4.170 0.001 0.000 0.288 499 I C -0.201 175.906 176.117 -0.018 0.000 0.999 499 I CA -0.765 60.517 61.300 -0.030 0.000 1.163 499 I CB 1.648 39.630 38.000 -0.030 0.000 1.316 499 I HN 0.483 nan 8.210 nan 0.000 0.454 500 K N 5.811 126.202 120.400 -0.016 0.000 2.270 500 K HA 0.188 4.508 4.320 0.001 0.000 0.276 500 K C -0.197 176.407 176.600 0.006 0.000 1.023 500 K CA -0.421 55.862 56.287 -0.007 0.000 0.955 500 K CB 0.606 33.100 32.500 -0.009 0.000 0.975 500 K HN 0.272 nan 8.250 nan 0.000 0.471 501 K N 1.959 122.370 120.400 0.019 0.000 2.491 501 K HA -0.004 4.317 4.320 0.001 0.000 0.279 501 K C -0.318 176.315 176.600 0.054 0.000 1.026 501 K CA 0.091 56.403 56.287 0.041 0.000 1.070 501 K CB 0.378 32.915 32.500 0.062 0.000 0.887 501 K HN 0.640 nan 8.250 nan 0.000 0.481 502 A N 5.462 128.320 122.820 0.064 0.000 2.347 502 A HA 0.367 4.687 4.320 0.001 0.000 0.287 502 A C 0.272 178.001 177.584 0.241 0.000 1.199 502 A CA -0.571 51.523 52.037 0.095 0.000 0.851 502 A CB 0.031 19.052 19.000 0.035 0.000 1.118 502 A HN 0.652 nan 8.150 nan 0.000 0.525 503 L N 2.286 123.599 121.223 0.150 0.000 2.397 503 L HA 0.459 4.799 4.340 0.001 0.000 0.266 503 L C 0.155 176.968 176.870 -0.096 0.000 1.040 503 L CA -1.304 53.553 54.840 0.029 0.000 0.800 503 L CB 0.762 42.831 42.059 0.017 0.000 1.324 503 L HN 0.331 nan 8.230 nan 0.000 0.469 504 V N 0.602 120.277 119.914 -0.398 0.000 2.540 504 V HA -0.082 4.038 4.120 0.001 0.000 0.297 504 V C -0.043 175.952 176.094 -0.165 0.000 1.024 504 V CA 0.203 62.323 62.300 -0.299 0.000 1.105 504 V CB 0.541 32.154 31.823 -0.351 0.000 0.938 504 V HN 0.616 nan 8.190 nan 0.000 0.482 505 D N 4.622 124.983 120.400 -0.066 0.000 2.352 505 D HA 0.163 4.803 4.640 0.001 0.000 0.245 505 D C 0.970 177.203 176.300 -0.112 0.000 1.224 505 D CA -0.069 53.897 54.000 -0.057 0.000 0.879 505 D CB 0.805 41.613 40.800 0.013 0.000 1.057 505 D HN 0.462 nan 8.370 nan 0.000 0.491 506 L N 2.887 123.971 121.223 -0.230 0.000 2.633 506 L HA -0.018 4.322 4.340 0.001 0.000 0.235 506 L C 1.401 178.303 176.870 0.054 0.000 1.163 506 L CA 0.630 55.268 54.840 -0.336 0.000 0.859 506 L CB -0.143 41.665 42.059 -0.419 0.000 0.973 506 L HN 0.382 nan 8.230 nan 0.000 0.451 507 E N 0.367 120.599 120.200 0.053 0.000 2.481 507 E HA 0.171 4.522 4.350 0.001 0.000 0.198 507 E C 1.050 177.714 176.600 0.107 0.000 1.027 507 E CA 0.063 56.518 56.400 0.092 0.000 0.900 507 E CB 0.634 30.364 29.700 0.050 0.000 0.993 507 E HN 0.341 nan 8.360 nan 0.000 0.482 508 G N 0.808 109.683 108.800 0.126 0.000 2.537 508 G HA2 0.130 4.090 3.960 0.001 0.000 0.273 508 G HA3 0.130 4.090 3.960 0.001 0.000 0.273 508 G C 0.742 175.730 174.900 0.147 0.000 1.189 508 G CA -0.437 44.736 45.100 0.120 0.000 0.881 508 G HN -0.030 nan 8.290 nan 0.000 0.535 509 R N 0.734 121.303 120.500 0.115 0.000 2.081 509 R HA -0.042 4.298 4.340 0.001 0.000 0.235 509 R C -0.311 176.064 176.300 0.125 0.000 1.131 509 R CA 1.860 58.021 56.100 0.102 0.000 0.960 509 R CB -0.981 29.367 30.300 0.079 0.000 0.856 509 R HN 0.418 nan 8.270 nan 0.000 0.436 510 P HA -0.180 nan 4.420 nan 0.000 0.213 510 P C 1.018 178.467 177.300 0.248 0.000 1.170 510 P CA 1.085 64.297 63.100 0.187 0.000 0.898 510 P CB -0.102 31.712 31.700 0.192 0.000 0.787 511 F N 0.885 120.911 119.950 0.128 0.000 2.120 511 F HA -0.207 4.320 4.527 0.001 0.000 0.300 511 F C 1.948 177.849 175.800 0.169 0.000 1.095 511 F CA 1.734 59.839 58.000 0.174 0.000 1.249 511 F CB -0.513 38.558 39.000 0.119 0.000 0.995 511 F HN -0.215 nan 8.300 nan 0.000 0.480 512 K N -0.316 120.154 120.400 0.118 0.000 2.057 512 K HA -0.226 4.095 4.320 0.001 0.000 0.206 512 K C 2.026 178.569 176.600 -0.095 0.000 1.050 512 K CA 1.545 57.819 56.287 -0.022 0.000 0.935 512 K CB -0.298 32.232 32.500 0.049 0.000 0.715 512 K HN 0.182 nan 8.250 nan 0.000 0.439 513 E N 0.788 120.981 120.200 -0.012 0.000 2.058 513 E HA -0.224 4.126 4.350 0.001 0.000 0.194 513 E C 1.675 178.220 176.600 -0.091 0.000 0.997 513 E CA 1.370 57.757 56.400 -0.022 0.000 0.801 513 E CB -0.277 29.467 29.700 0.073 0.000 0.746 513 E HN 0.259 nan 8.360 nan 0.000 0.450 514 F N 0.172 120.009 119.950 -0.188 0.000 2.102 514 F HA -0.176 4.351 4.527 0.001 0.000 0.298 514 F C 2.037 177.548 175.800 -0.482 0.000 1.105 514 F CA 1.505 59.340 58.000 -0.276 0.000 1.239 514 F CB -0.719 38.200 39.000 -0.136 0.000 0.991 514 F HN -0.047 nan 8.300 nan 0.000 0.474 515 V N 1.213 120.662 119.914 -0.775 0.000 2.282 515 V HA -0.368 3.752 4.120 0.001 0.000 0.249 515 V C 2.593 178.325 176.094 -0.604 0.000 1.057 515 V CA 2.422 64.251 62.300 -0.786 0.000 1.032 515 V CB -0.884 30.581 31.823 -0.598 0.000 0.645 515 V HN 0.390 nan 8.190 nan 0.000 0.447 516 K N -0.290 119.832 120.400 -0.462 0.000 2.152 516 K HA -0.200 4.120 4.320 0.001 0.000 0.206 516 K C 1.482 177.778 176.600 -0.507 0.000 1.048 516 K CA 1.714 57.771 56.287 -0.383 0.000 0.933 516 K CB -0.031 32.309 32.500 -0.266 0.000 0.721 516 K HN 0.461 nan 8.250 nan 0.000 0.447 517 N N -0.170 118.062 118.700 -0.780 0.000 2.181 517 N HA 0.008 4.749 4.740 0.001 0.000 0.207 517 N C 1.151 175.773 175.510 -1.480 0.000 1.182 517 N CA 0.102 52.477 53.050 -1.125 0.000 0.893 517 N CB 0.434 38.110 38.487 -1.352 0.000 1.032 517 N HN 0.321 nan 8.380 nan 0.000 0.513 518 R N 0.565 120.359 120.500 -1.177 0.000 2.115 518 R HA 0.055 4.395 4.340 0.001 0.000 0.230 518 R C 0.515 176.561 176.300 -0.425 0.000 1.111 518 R CA 1.125 56.726 56.100 -0.832 0.000 0.976 518 R CB -0.217 29.491 30.300 -0.986 0.000 0.870 518 R HN -0.072 nan 8.270 nan 0.000 0.445 519 D N 1.318 121.475 120.400 -0.406 0.000 2.183 519 D HA -0.132 4.508 4.640 0.001 0.000 0.203 519 D C 1.665 177.857 176.300 -0.181 0.000 0.969 519 D CA 1.094 54.954 54.000 -0.234 0.000 0.842 519 D CB -0.054 40.616 40.800 -0.217 0.000 0.957 519 D HN 0.362 nan 8.370 nan 0.000 0.484 520 K N 0.041 120.283 120.400 -0.265 0.000 2.057 520 K HA -0.121 4.199 4.320 0.001 0.000 0.206 520 K C 2.019 178.618 176.600 -0.001 0.000 1.050 520 K CA 0.806 56.996 56.287 -0.162 0.000 0.935 520 K CB -0.003 32.365 32.500 -0.220 0.000 0.715 520 K HN 0.048 nan 8.250 nan 0.000 0.439 521 W N 0.789 121.997 121.300 -0.153 0.000 2.363 521 W HA -0.045 4.615 4.660 0.000 0.000 0.296 521 W C 2.335 178.805 176.519 -0.082 0.000 1.212 521 W CA 0.803 58.073 57.345 -0.126 0.000 1.260 521 W CB -1.199 28.211 29.460 -0.084 0.000 1.131 521 W HN 0.241 nan 8.180 nan 0.000 0.530 522 A N 0.203 123.115 122.820 0.153 0.000 1.883 522 A HA -0.150 4.171 4.320 0.001 0.000 0.217 522 A C 2.138 179.762 177.584 0.066 0.000 1.186 522 A CA 1.810 53.915 52.037 0.113 0.000 0.624 522 A CB -0.970 18.063 19.000 0.055 0.000 0.822 522 A HN 0.255 nan 8.150 nan 0.000 0.444 523 L N -1.052 120.183 121.223 0.020 0.000 2.477 523 L HA 0.122 4.463 4.340 0.001 0.000 0.220 523 L C 0.242 177.095 176.870 -0.029 0.000 1.106 523 L CA -0.044 54.796 54.840 -0.000 0.000 0.851 523 L CB -0.242 41.811 42.059 -0.011 0.000 0.994 523 L HN 0.375 nan 8.230 nan 0.000 0.462 524 N N -0.123 118.552 118.700 -0.041 0.000 2.545 524 N HA 0.287 5.027 4.740 0.001 0.000 0.289 524 N C -0.781 174.626 175.510 -0.173 0.000 1.279 524 N CA -0.622 52.386 53.050 -0.070 0.000 0.824 524 N CB 1.076 39.541 38.487 -0.036 0.000 1.395 524 N HN -0.079 nan 8.380 nan 0.000 0.526 525 N N 1.407 119.986 118.700 -0.201 0.000 2.816 525 N HA 0.291 5.031 4.740 0.001 0.000 0.236 525 N C -0.338 174.941 175.510 -0.384 0.000 1.076 525 N CA -0.012 52.773 53.050 -0.440 0.000 0.902 525 N CB 0.766 39.155 38.487 -0.163 0.000 1.149 525 N HN 0.395 nan 8.380 nan 0.000 0.506 526 L N 1.559 122.516 121.223 -0.443 0.000 3.218 526 L HA 0.322 4.663 4.340 0.001 0.000 0.279 526 L C -0.161 176.588 176.870 -0.202 0.000 1.287 526 L CA -0.511 54.216 54.840 -0.189 0.000 1.024 526 L CB -0.216 41.835 42.059 -0.013 0.000 1.409 526 L HN 0.344 nan 8.230 nan 0.000 0.580 527 Y N 0.966 121.159 120.300 -0.179 0.000 2.811 527 Y HA -0.006 4.544 4.550 0.001 0.000 0.334 527 Y C 0.541 175.965 175.900 -0.794 0.000 1.247 527 Y CA -0.222 57.613 58.100 -0.441 0.000 1.526 527 Y CB 0.328 38.558 38.460 -0.383 0.000 1.284 527 Y HN 0.089 nan 8.280 nan 0.000 0.586 528 L N 4.106 124.903 121.223 -0.710 0.000 2.325 528 L HA 0.371 4.711 4.340 0.001 0.000 0.278 528 L C -1.052 175.401 176.870 -0.696 0.000 1.023 528 L CA -0.949 53.449 54.840 -0.736 0.000 0.811 528 L CB 1.164 42.816 42.059 -0.680 0.000 1.249 528 L HN 0.604 nan 8.230 nan 0.000 0.431 529 Y N 2.051 122.280 120.300 -0.117 0.000 2.712 529 Y HA 0.341 4.891 4.550 0.000 0.000 0.328 529 Y C -1.899 173.936 175.900 -0.108 0.000 0.995 529 Y CA -2.304 55.734 58.100 -0.104 0.000 1.283 529 Y CB 0.264 38.680 38.460 -0.074 0.000 1.092 529 Y HN 0.425 nan 8.280 nan 0.000 0.519 530 P HA 0.263 nan 4.420 nan 0.000 0.274 530 P C 0.495 177.772 177.300 -0.037 0.000 1.237 530 P CA -0.323 62.746 63.100 -0.053 0.000 0.793 530 P CB 1.122 32.766 31.700 -0.094 0.000 0.977 531 G N 0.858 109.626 108.800 -0.053 0.000 2.557 531 G HA2 0.538 4.498 3.960 0.001 0.000 0.302 531 G HA3 0.538 4.498 3.960 0.001 0.000 0.302 531 G C -2.603 172.249 174.900 -0.081 0.000 1.311 531 G CA -1.437 43.629 45.100 -0.056 0.000 1.030 531 G HN 0.317 nan 8.290 nan 0.000 0.509 532 P HA 0.187 nan 4.420 nan 0.000 0.270 532 P C 0.024 177.254 177.300 -0.116 0.000 1.223 532 P CA -0.513 62.532 63.100 -0.092 0.000 0.785 532 P CB 0.608 32.263 31.700 -0.074 0.000 0.923 533 V N 3.248 123.073 119.914 -0.148 0.000 2.617 533 V HA -0.053 4.067 4.120 0.001 0.000 0.304 533 V C 0.677 176.550 176.094 -0.367 0.000 1.040 533 V CA 0.558 62.689 62.300 -0.282 0.000 1.149 533 V CB -0.397 31.238 31.823 -0.314 0.000 0.914 533 V HN 0.445 nan 8.190 nan 0.000 0.487 534 Q N 3.683 123.232 119.800 -0.419 0.000 2.245 534 Q HA 0.410 4.751 4.340 0.001 0.000 0.256 534 Q C -0.565 175.088 176.000 -0.578 0.000 0.942 534 Q CA -0.306 55.312 55.803 -0.308 0.000 0.896 534 Q CB 1.614 30.275 28.738 -0.129 0.000 1.272 534 Q HN 0.759 nan 8.270 nan 0.000 0.442 535 Y N -0.087 120.056 120.300 -0.261 0.000 2.471 535 Y HA 0.305 4.855 4.550 0.001 0.000 0.249 535 Y C -0.221 175.141 175.900 -0.897 0.000 1.116 535 Y CA -0.092 57.635 58.100 -0.622 0.000 1.240 535 Y CB 0.844 38.814 38.460 -0.818 0.000 1.251 535 Y HN 0.387 nan 8.280 nan 0.000 0.527 536 F N -0.272 119.745 119.950 0.112 0.000 2.588 536 F HA 0.779 5.307 4.527 0.000 0.000 0.314 536 F C 0.696 176.517 175.800 0.036 0.000 1.069 536 F CA -0.893 57.148 58.000 0.068 0.000 0.931 536 F CB 1.888 40.926 39.000 0.063 0.000 1.260 536 F HN 0.001 nan 8.300 nan 0.000 0.465 537 G N 0.592 109.516 108.800 0.207 0.000 2.396 537 G HA2 0.146 4.107 3.960 0.001 0.000 0.254 537 G HA3 0.146 4.107 3.960 0.001 0.000 0.254 537 G C -0.676 174.266 174.900 0.070 0.000 1.248 537 G CA -0.709 44.458 45.100 0.111 0.000 1.033 537 G HN 1.230 nan 8.290 nan 0.000 0.502 538 S N -0.352 115.375 115.700 0.044 0.000 2.573 538 S HA 0.448 4.918 4.470 0.001 0.000 0.277 538 S C 1.995 176.610 174.600 0.024 0.000 1.346 538 S CA 1.106 59.325 58.200 0.031 0.000 1.034 538 S CB 1.329 64.542 63.200 0.022 0.000 0.879 538 S HN 2.384 nan 8.310 nan 0.000 0.528 539 S N 1.362 117.077 115.700 0.024 0.000 2.383 539 S HA -0.237 4.233 4.470 0.001 0.000 0.229 539 S C 1.654 176.265 174.600 0.019 0.000 1.030 539 S CA 1.176 59.390 58.200 0.023 0.000 1.002 539 S CB -0.970 62.242 63.200 0.021 0.000 0.829 539 S HN 0.979 nan 8.310 nan 0.000 0.467 540 E N 1.252 121.461 120.200 0.016 0.000 2.274 540 E HA -0.025 4.325 4.350 0.001 0.000 0.194 540 E C 1.902 178.502 176.600 -0.000 0.000 0.996 540 E CA 0.866 57.275 56.400 0.014 0.000 0.840 540 E CB -0.544 29.166 29.700 0.015 0.000 0.772 540 E HN 0.649 nan 8.360 nan 0.000 0.491 541 I N 1.718 122.283 120.570 -0.008 0.000 2.235 541 I HA -0.183 3.987 4.170 0.001 0.000 0.241 541 I C 2.639 178.722 176.117 -0.055 0.000 1.085 541 I CA 1.014 62.296 61.300 -0.030 0.000 1.378 541 I CB -0.216 37.769 38.000 -0.026 0.000 1.076 541 I HN 0.142 nan 8.210 nan 0.000 0.415 542 V N -2.203 117.681 119.914 -0.051 0.000 2.871 542 V HA -0.064 4.056 4.120 0.001 0.000 0.256 542 V C 0.984 177.050 176.094 -0.046 0.000 1.082 542 V CA 1.571 63.816 62.300 -0.091 0.000 1.105 542 V CB -0.554 31.218 31.823 -0.085 0.000 0.713 542 V HN 0.321 nan 8.190 nan 0.000 0.473 543 D N 0.281 120.687 120.400 0.010 0.000 2.424 543 D HA 0.185 4.825 4.640 0.001 0.000 0.220 543 D C 0.591 176.937 176.300 0.076 0.000 1.150 543 D CA -0.034 54.011 54.000 0.076 0.000 0.831 543 D CB 0.365 41.221 40.800 0.093 0.000 0.981 543 D HN 0.681 nan 8.370 nan 0.000 0.500 544 E N 1.382 121.591 120.200 0.014 0.000 2.442 544 E HA 0.087 4.437 4.350 0.001 0.000 0.262 544 E C 0.323 176.898 176.600 -0.041 0.000 1.004 544 E CA 0.066 56.459 56.400 -0.013 0.000 0.928 544 E CB 0.602 30.275 29.700 -0.045 0.000 0.937 544 E HN 0.254 nan 8.360 nan 0.000 0.446 545 I N -0.204 120.317 120.570 -0.082 0.000 3.100 545 I HA 0.450 4.620 4.170 0.001 0.000 0.312 545 I C 0.376 176.385 176.117 -0.180 0.000 1.063 545 I CA -1.091 60.074 61.300 -0.226 0.000 1.031 545 I CB 1.425 39.265 38.000 -0.266 0.000 1.243 545 I HN 0.396 nan 8.210 nan 0.000 0.483 546 T N -0.871 113.552 114.554 -0.218 0.000 2.900 546 T HA 0.130 4.480 4.350 0.001 0.000 0.307 546 T C 0.853 175.534 174.700 -0.033 0.000 1.065 546 T CA -0.329 61.710 62.100 -0.101 0.000 1.105 546 T CB 0.818 69.681 68.868 -0.008 0.000 0.979 546 T HN 0.672 nan 8.240 nan 0.000 0.544 547 E N 1.633 121.834 120.200 0.003 0.000 2.118 547 E HA -0.116 4.235 4.350 0.001 0.000 0.195 547 E C 2.292 178.935 176.600 0.072 0.000 0.992 547 E CA 1.546 57.969 56.400 0.039 0.000 0.804 547 E CB -1.007 28.729 29.700 0.061 0.000 0.741 547 E HN 0.828 nan 8.360 nan 0.000 0.458 548 T N 2.037 116.661 114.554 0.116 0.000 2.607 548 T HA -0.190 4.160 4.350 0.001 0.000 0.267 548 T C 1.987 176.732 174.700 0.075 0.000 1.049 548 T CA 1.440 63.622 62.100 0.137 0.000 1.162 548 T CB -0.471 68.538 68.868 0.235 0.000 0.863 548 T HN 0.058 nan 8.240 nan 0.000 0.424 549 L N 1.111 122.359 121.223 0.042 0.000 2.046 549 L HA -0.017 4.324 4.340 0.001 0.000 0.208 549 L C 2.432 179.315 176.870 0.022 0.000 1.077 549 L CA 1.876 56.713 54.840 -0.005 0.000 0.747 549 L CB -0.485 41.522 42.059 -0.086 0.000 0.896 549 L HN 0.125 nan 8.230 nan 0.000 0.432 550 K N -0.815 119.599 120.400 0.023 0.000 2.059 550 K HA -0.225 4.095 4.320 0.001 0.000 0.212 550 K C 2.065 178.708 176.600 0.073 0.000 1.050 550 K CA 2.118 58.435 56.287 0.050 0.000 0.927 550 K CB -0.246 32.270 32.500 0.026 0.000 0.714 550 K HN 0.368 nan 8.250 nan 0.000 0.447 551 L N 0.240 121.498 121.223 0.058 0.000 2.068 551 L HA -0.123 4.218 4.340 0.001 0.000 0.204 551 L C 2.279 179.207 176.870 0.096 0.000 1.076 551 L CA 1.167 56.041 54.840 0.057 0.000 0.753 551 L CB -0.293 41.800 42.059 0.058 0.000 0.910 551 L HN 0.231 nan 8.230 nan 0.000 0.439 552 E N -0.094 120.156 120.200 0.084 0.000 2.153 552 E HA -0.171 4.179 4.350 0.001 0.000 0.194 552 E C 1.652 178.304 176.600 0.086 0.000 0.988 552 E CA 0.936 57.380 56.400 0.074 0.000 0.811 552 E CB 0.119 29.842 29.700 0.039 0.000 0.746 552 E HN 0.401 nan 8.360 nan 0.000 0.466 553 L N -1.196 120.089 121.223 0.104 0.000 2.497 553 L HA 0.214 4.554 4.340 0.001 0.000 0.192 553 L C 0.630 177.623 176.870 0.205 0.000 1.323 553 L CA -0.426 54.476 54.840 0.105 0.000 2.901 553 L CB -0.182 41.920 42.059 0.073 0.000 2.761 553 L HN 0.080 nan 8.230 nan 0.000 1.096 554 F N 0.000 119.964 119.950 0.024 0.000 2.286 554 F HA 0.000 4.527 4.527 0.001 0.000 0.279 554 F CA 0.000 58.017 58.000 0.027 0.000 1.383 554 F CB 0.000 39.016 39.000 0.027 0.000 1.145 554 F HN 0.000 nan 8.300 nan 0.000 0.574