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 1ges_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHYDYIAIGG GSGGIASINR AAMYGQKCAL IEAKELGGTc VNVGcVPKKV DATA SEQUENCE MWHAAQIREA IHMYGPDYGF DTTINKFNWE TLIASRTAYI DRIHTSYENV DATA SEQUENCE LGKNNVDVIK GFARFVDAKT LEVNGETITA DHILIATGGR PSHPDIPGVE DATA SEQUENCE YGIDSDGFFA LPALPERVAV VGAGYIGVEL GGVINGLGAK THLFEMFDAP DATA SEQUENCE LPSFDPMISE TLVEVMNAEG PQLHTNAIPK AVVKNTDGSL TLELEDGRSE DATA SEQUENCE TVDCLIWAIG REPANDNINL EAAGVKTNEK GYIVVDKYQN TNIEGIYAVG DATA SEQUENCE DNTGAVELTP VAVAAGRRLS ERLFNNKPDE HLDYSNIPTV VFSHPPIGTV DATA SEQUENCE GLTEPQAREQ YGDDQVKVYK SSFTAMYTAV TTHRQPCRMK LVCVGSEEKI DATA SEQUENCE VGIHGIGFGM DEMLQGFAVA LKMGATKKDF DNTVAIHPTA AEEFVTMR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.547 176.600 -0.089 0.000 0.988 3 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 3 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 4 H N 2.286 121.180 119.070 -0.292 0.000 2.469 4 H HA 0.446 5.040 4.556 0.063 0.000 0.342 4 H C -1.418 173.661 175.328 -0.414 0.000 1.115 4 H CA -0.274 55.658 56.048 -0.193 0.000 1.204 4 H CB 0.949 30.655 29.762 -0.093 0.000 1.492 4 H HN 0.513 nan 8.280 nan 0.000 0.499 5 Y N 2.009 121.910 120.300 -0.665 0.000 2.570 5 Y HA 0.113 4.700 4.550 0.062 0.000 0.345 5 Y C 1.116 176.770 175.900 -0.411 0.000 1.014 5 Y CA -0.817 57.067 58.100 -0.360 0.000 1.063 5 Y CB 1.522 39.877 38.460 -0.176 0.000 1.272 5 Y HN 0.597 nan 8.280 nan 0.000 0.477 6 D N 0.133 120.579 120.400 0.077 0.000 2.123 6 D HA -0.131 4.545 4.640 0.060 0.000 0.200 6 D C -0.612 175.905 176.300 0.361 0.000 0.976 6 D CA 1.932 56.038 54.000 0.177 0.000 0.831 6 D CB 0.284 41.134 40.800 0.083 0.000 0.974 6 D HN 0.317 nan 8.370 nan 0.000 0.469 7 Y N -0.110 120.257 120.300 0.112 0.000 2.442 7 Y HA 0.431 5.015 4.550 0.058 0.000 0.330 7 Y C -1.573 174.347 175.900 0.034 0.000 1.100 7 Y CA -1.250 56.941 58.100 0.152 0.000 1.034 7 Y CB 0.988 39.498 38.460 0.085 0.000 1.285 7 Y HN -0.292 nan 8.280 nan 0.000 0.440 8 I N 4.726 125.196 120.570 -0.167 0.000 2.545 8 I HA 0.767 4.972 4.170 0.060 0.000 0.292 8 I C -0.716 175.115 176.117 -0.477 0.000 1.040 8 I CA -1.136 59.953 61.300 -0.351 0.000 1.068 8 I CB 2.112 39.970 38.000 -0.237 0.000 1.251 8 I HN 0.762 nan 8.210 nan 0.000 0.424 9 A N 7.170 129.719 122.820 -0.451 0.000 2.303 9 A HA 0.761 5.117 4.320 0.060 0.000 0.320 9 A C -0.589 176.849 177.584 -0.243 0.000 1.192 9 A CA -0.481 51.354 52.037 -0.337 0.000 0.821 9 A CB 0.560 19.376 19.000 -0.306 0.000 1.188 9 A HN 0.669 nan 8.150 nan 0.000 0.492 10 I N 2.500 122.957 120.570 -0.188 0.000 2.291 10 I HA 0.534 4.740 4.170 0.060 0.000 0.292 10 I C 0.771 176.801 176.117 -0.145 0.000 1.064 10 I CA 0.314 61.497 61.300 -0.196 0.000 1.269 10 I CB 0.852 38.721 38.000 -0.218 0.000 1.418 10 I HN 0.949 nan 8.210 nan 0.000 0.485 11 G N 3.631 112.341 108.800 -0.150 0.000 3.400 11 G HA2 0.019 4.015 3.960 0.060 0.000 0.679 11 G HA3 0.019 4.015 3.960 0.060 0.000 0.679 11 G C -0.027 174.804 174.900 -0.115 0.000 1.239 11 G CA -0.576 44.457 45.100 -0.111 0.000 1.049 11 G HN 0.929 nan 8.290 nan 0.000 0.539 12 G N 0.687 109.416 108.800 -0.119 0.000 3.782 12 G HA2 0.637 4.633 3.960 0.060 0.000 0.288 12 G HA3 0.637 4.633 3.960 0.060 0.000 0.288 12 G C 0.891 175.696 174.900 -0.158 0.000 1.300 12 G CA 0.927 45.938 45.100 -0.148 0.000 1.261 12 G HN 1.208 nan 8.290 nan 0.000 0.591 13 G N 0.016 108.748 108.800 -0.112 0.000 2.849 13 G HA2 0.367 4.363 3.960 0.060 0.000 0.174 13 G HA3 0.367 4.363 3.960 0.060 0.000 0.174 13 G C 1.221 176.062 174.900 -0.099 0.000 1.370 13 G CA 0.382 45.428 45.100 -0.090 0.000 1.040 13 G HN 0.167 nan 8.290 nan 0.000 0.582 14 S N -0.210 115.466 115.700 -0.040 0.000 2.348 14 S HA -0.086 4.420 4.470 0.060 0.000 0.221 14 S C 2.443 177.037 174.600 -0.009 0.000 1.033 14 S CA 1.636 59.825 58.200 -0.018 0.000 1.010 14 S CB -0.669 62.546 63.200 0.025 0.000 0.891 14 S HN 0.733 nan 8.310 nan 0.000 0.442 15 G N 1.036 109.842 108.800 0.010 0.000 2.404 15 G HA2 0.017 4.012 3.960 0.060 0.000 0.215 15 G HA3 0.017 4.012 3.960 0.060 0.000 0.215 15 G C 1.446 176.352 174.900 0.010 0.000 1.174 15 G CA 0.869 45.986 45.100 0.029 0.000 0.780 15 G HN 0.553 nan 8.290 nan 0.000 0.537 16 G N 1.112 109.897 108.800 -0.026 0.000 2.433 16 G HA2 -0.175 3.821 3.960 0.060 0.000 0.216 16 G HA3 -0.175 3.821 3.960 0.060 0.000 0.216 16 G C 1.780 176.634 174.900 -0.077 0.000 1.186 16 G CA 0.843 45.906 45.100 -0.062 0.000 0.779 16 G HN 0.417 nan 8.290 nan 0.000 0.543 17 I N 1.329 121.834 120.570 -0.108 0.000 2.226 17 I HA -0.163 4.043 4.170 0.060 0.000 0.245 17 I C 3.289 179.380 176.117 -0.043 0.000 1.100 17 I CA 0.953 62.181 61.300 -0.120 0.000 1.374 17 I CB -0.219 37.628 38.000 -0.254 0.000 1.057 17 I HN 0.260 nan 8.210 nan 0.000 0.413 18 A N -0.355 122.456 122.820 -0.014 0.000 1.898 18 A HA -0.216 4.140 4.320 0.060 0.000 0.216 18 A C 2.498 180.116 177.584 0.058 0.000 1.181 18 A CA 2.162 54.215 52.037 0.027 0.000 0.620 18 A CB -0.755 18.265 19.000 0.033 0.000 0.819 18 A HN 0.365 nan 8.150 nan 0.000 0.442 19 S N -0.882 114.866 115.700 0.080 0.000 2.368 19 S HA -0.116 4.389 4.470 0.060 0.000 0.224 19 S C 1.872 176.612 174.600 0.232 0.000 1.029 19 S CA 1.395 59.698 58.200 0.171 0.000 0.988 19 S CB -0.391 62.937 63.200 0.213 0.000 0.838 19 S HN 0.408 nan 8.310 nan 0.000 0.462 20 I N 2.581 123.223 120.570 0.121 0.000 2.315 20 I HA -0.090 4.116 4.170 0.060 0.000 0.248 20 I C 1.911 178.069 176.117 0.069 0.000 1.117 20 I CA 1.164 62.521 61.300 0.094 0.000 1.404 20 I CB -0.429 37.529 38.000 -0.070 0.000 1.071 20 I HN 0.252 nan 8.210 nan 0.000 0.419 21 N N 0.269 118.989 118.700 0.033 0.000 2.188 21 N HA -0.203 4.573 4.740 0.060 0.000 0.184 21 N C 2.012 177.515 175.510 -0.011 0.000 1.018 21 N CA 0.870 53.923 53.050 0.006 0.000 0.858 21 N CB -0.333 38.160 38.487 0.009 0.000 0.989 21 N HN 0.216 nan 8.380 nan 0.000 0.426 22 R N 1.308 121.825 120.500 0.029 0.000 2.090 22 R HA 0.140 4.516 4.340 0.060 0.000 0.228 22 R C 1.814 178.115 176.300 0.001 0.000 1.110 22 R CA 1.339 57.440 56.100 0.000 0.000 0.973 22 R CB -0.760 29.596 30.300 0.093 0.000 0.869 22 R HN 0.140 nan 8.270 nan 0.000 0.440 23 A N 0.204 123.099 122.820 0.125 0.000 1.930 23 A HA 0.069 4.425 4.320 0.060 0.000 0.217 23 A C 2.301 179.837 177.584 -0.081 0.000 1.175 23 A CA 1.438 53.535 52.037 0.100 0.000 0.627 23 A CB -0.872 18.187 19.000 0.098 0.000 0.815 23 A HN 0.431 nan 8.150 nan 0.000 0.443 24 A N -0.572 122.210 122.820 -0.063 0.000 2.019 24 A HA -0.078 4.278 4.320 0.060 0.000 0.219 24 A C 2.133 179.636 177.584 -0.136 0.000 1.164 24 A CA 1.623 53.610 52.037 -0.083 0.000 0.644 24 A CB -0.545 18.425 19.000 -0.050 0.000 0.805 24 A HN 0.534 nan 8.150 nan 0.000 0.449 25 M N -1.941 117.511 119.600 -0.246 0.000 2.394 25 M HA -0.061 4.455 4.480 0.060 0.000 0.264 25 M C 0.535 176.584 176.300 -0.419 0.000 1.073 25 M CA 0.966 56.044 55.300 -0.370 0.000 1.111 25 M CB -0.057 32.212 32.600 -0.552 0.000 1.401 25 M HN 0.498 nan 8.290 nan 0.000 0.448 26 Y N -0.132 120.149 120.300 -0.031 0.000 2.583 26 Y HA 0.367 4.958 4.550 0.070 0.000 0.294 26 Y C 1.434 177.301 175.900 -0.056 0.000 1.170 26 Y CA -0.205 57.879 58.100 -0.026 0.000 1.265 26 Y CB -0.437 38.031 38.460 0.013 0.000 1.119 26 Y HN 0.376 nan 8.280 nan 0.000 0.522 27 G N -0.120 108.686 108.800 0.011 0.000 2.137 27 G HA2 -0.219 3.777 3.960 0.060 0.000 0.237 27 G HA3 -0.219 3.777 3.960 0.060 0.000 0.237 27 G C -0.029 174.844 174.900 -0.044 0.000 1.002 27 G CA -0.361 44.737 45.100 -0.003 0.000 0.702 27 G HN 0.189 nan 8.290 nan 0.000 0.515 28 Q N -0.471 119.257 119.800 -0.121 0.000 2.230 28 Q HA 0.585 4.961 4.340 0.060 0.000 0.248 28 Q C 0.090 176.045 176.000 -0.075 0.000 0.915 28 Q CA -0.612 55.077 55.803 -0.191 0.000 0.900 28 Q CB 1.791 30.213 28.738 -0.528 0.000 1.229 28 Q HN 0.263 nan 8.270 nan 0.000 0.439 29 K N 1.160 121.557 120.400 -0.004 0.000 2.234 29 K HA 0.367 4.723 4.320 0.060 0.000 0.277 29 K C -1.370 175.333 176.600 0.172 0.000 1.038 29 K CA -0.136 56.198 56.287 0.079 0.000 0.888 29 K CB 0.396 32.940 32.500 0.074 0.000 1.091 29 K HN 0.623 nan 8.250 nan 0.000 0.467 30 C N 2.989 122.372 119.300 0.138 0.000 2.707 30 C HA 0.932 5.428 4.460 0.060 0.000 0.313 30 C C -0.564 174.314 174.990 -0.187 0.000 1.209 30 C CA -0.861 58.168 59.018 0.018 0.000 1.635 30 C CB 1.204 28.942 27.740 -0.004 0.000 2.206 30 C HN 0.887 nan 8.230 nan 0.000 0.485 31 A N 1.627 124.154 122.820 -0.488 0.000 2.435 31 A HA 0.871 5.227 4.320 0.060 0.000 0.304 31 A C -1.530 175.809 177.584 -0.408 0.000 1.064 31 A CA -0.384 51.277 52.037 -0.627 0.000 0.727 31 A CB 1.193 19.475 19.000 -1.196 0.000 1.284 31 A HN 0.888 nan 8.150 nan 0.000 0.415 32 L N 2.320 123.364 121.223 -0.298 0.000 2.341 32 L HA 0.763 5.138 4.340 0.060 0.000 0.278 32 L C -1.254 175.485 176.870 -0.217 0.000 1.005 32 L CA -0.268 54.428 54.840 -0.241 0.000 0.818 32 L CB 1.240 43.190 42.059 -0.182 0.000 1.259 32 L HN 0.592 nan 8.230 nan 0.000 0.418 33 I N 4.080 124.523 120.570 -0.211 0.000 2.378 33 I HA 0.516 4.721 4.170 0.060 0.000 0.291 33 I C -0.801 175.222 176.117 -0.156 0.000 0.992 33 I CA -0.521 60.670 61.300 -0.182 0.000 1.154 33 I CB 1.839 39.715 38.000 -0.207 0.000 1.315 33 I HN 0.568 nan 8.210 nan 0.000 0.448 34 E N 4.782 124.911 120.200 -0.119 0.000 2.246 34 E HA 0.594 4.980 4.350 0.060 0.000 0.266 34 E C -0.236 176.334 176.600 -0.050 0.000 0.880 34 E CA -0.551 55.792 56.400 -0.095 0.000 0.762 34 E CB 2.028 31.667 29.700 -0.101 0.000 1.180 34 E HN 0.612 nan 8.360 nan 0.000 0.416 35 A N 4.623 127.438 122.820 -0.008 0.000 2.016 35 A HA 0.065 4.421 4.320 0.060 0.000 0.217 35 A C 1.026 178.639 177.584 0.048 0.000 1.162 35 A CA 1.167 53.247 52.037 0.071 0.000 0.662 35 A CB 0.025 19.160 19.000 0.225 0.000 0.812 35 A HN 0.565 nan 8.150 nan 0.000 0.450 36 K N -1.454 118.956 120.400 0.017 0.000 4.355 36 K HA 0.325 4.680 4.320 0.060 0.000 0.265 36 K C -0.618 175.953 176.600 -0.049 0.000 1.289 36 K CA -0.434 55.855 56.287 0.003 0.000 1.755 36 K CB 0.268 32.785 32.500 0.029 0.000 2.770 36 K HN 0.080 nan 8.250 nan 0.000 0.626 37 E N 1.616 121.775 120.200 -0.069 0.000 2.256 37 E HA 0.325 4.711 4.350 0.060 0.000 0.267 37 E C -0.572 175.932 176.600 -0.160 0.000 0.892 37 E CA -0.520 55.773 56.400 -0.177 0.000 0.775 37 E CB 1.892 31.473 29.700 -0.199 0.000 1.207 37 E HN 0.232 nan 8.360 nan 0.000 0.420 38 L N 0.924 122.009 121.223 -0.230 0.000 2.514 38 L HA 0.133 4.508 4.340 0.060 0.000 0.280 38 L C 1.435 178.267 176.870 -0.064 0.000 1.223 38 L CA 1.221 55.966 54.840 -0.158 0.000 0.864 38 L CB -0.000 41.992 42.059 -0.111 0.000 1.118 38 L HN 1.002 nan 8.230 nan 0.000 0.494 39 G N 1.285 109.974 108.800 -0.185 0.000 2.259 39 G HA2 -0.054 3.942 3.960 0.060 0.000 0.217 39 G HA3 -0.054 3.942 3.960 0.060 0.000 0.217 39 G C 0.617 175.493 174.900 -0.041 0.000 1.001 39 G CA -0.185 44.849 45.100 -0.109 0.000 0.627 39 G HN 1.483 nan 8.290 nan 0.000 0.501 40 G N -1.100 107.683 108.800 -0.028 0.000 2.642 40 G HA2 0.012 4.007 3.960 0.060 0.000 0.231 40 G HA3 0.012 4.007 3.960 0.060 0.000 0.231 40 G C 0.891 175.810 174.900 0.032 0.000 1.338 40 G CA 1.006 46.104 45.100 -0.003 0.000 0.883 40 G HN 1.297 nan 8.290 nan 0.000 0.570 41 T N -0.474 114.108 114.554 0.046 0.000 2.746 41 T HA -0.191 4.195 4.350 0.060 0.000 0.267 41 T C 2.454 177.183 174.700 0.048 0.000 1.039 41 T CA 2.552 64.690 62.100 0.063 0.000 1.142 41 T CB -0.606 68.315 68.868 0.089 0.000 0.866 41 T HN 1.035 nan 8.240 nan 0.000 0.444 42 c N 1.048 119.679 118.600 0.051 0.000 2.432 42 c HA -0.020 4.586 4.570 0.060 0.000 0.277 42 c C 2.754 176.854 174.090 0.016 0.000 1.249 42 c CA 0.541 56.898 56.329 0.047 0.000 1.725 42 c CB -1.165 41.383 42.510 0.063 0.000 2.028 42 c HN 0.374 nan 8.230 nan 0.000 0.477 43 V N 1.770 121.705 119.914 0.035 0.000 2.488 43 V HA -0.100 4.056 4.120 0.060 0.000 0.246 43 V C 2.223 178.294 176.094 -0.038 0.000 1.046 43 V CA 2.145 64.457 62.300 0.020 0.000 1.053 43 V CB -0.636 31.264 31.823 0.128 0.000 0.679 43 V HN 0.589 nan 8.190 nan 0.000 0.458 44 N N 0.256 118.951 118.700 -0.009 0.000 2.387 44 N HA 0.014 4.790 4.740 0.060 0.000 0.176 44 N C 1.015 176.439 175.510 -0.142 0.000 1.022 44 N CA 1.574 54.610 53.050 -0.024 0.000 0.883 44 N CB 1.055 39.584 38.487 0.069 0.000 1.019 44 N HN 0.533 nan 8.380 nan 0.000 0.435 45 V N -3.316 116.503 119.914 -0.159 0.000 3.047 45 V HA 0.677 4.833 4.120 0.060 0.000 0.374 45 V C 0.392 176.360 176.094 -0.210 0.000 1.399 45 V CA -0.294 61.856 62.300 -0.251 0.000 1.251 45 V CB 0.557 32.453 31.823 0.122 0.000 1.228 45 V HN 0.145 nan 8.190 nan 0.000 0.589 46 G N -0.279 108.378 108.800 -0.238 0.000 3.433 46 G HA2 0.226 4.222 3.960 0.060 0.000 0.173 46 G HA3 0.226 4.222 3.960 0.060 0.000 0.173 46 G C 0.880 175.778 174.900 -0.003 0.000 1.196 46 G CA 0.669 45.772 45.100 0.005 0.000 1.062 46 G HN 0.222 nan 8.290 nan 0.000 0.699 47 c N 0.174 118.803 118.600 0.048 0.000 2.363 47 c HA -0.081 4.525 4.570 0.060 0.000 0.274 47 c C 2.880 176.956 174.090 -0.024 0.000 1.183 47 c CA 1.181 57.532 56.329 0.036 0.000 1.771 47 c CB -1.449 41.089 42.510 0.047 0.000 2.059 47 c HN 0.263 nan 8.230 nan 0.000 0.455 48 V N 2.578 122.471 119.914 -0.035 0.000 2.283 48 V HA -0.099 4.056 4.120 0.060 0.000 0.243 48 V C 0.281 176.368 176.094 -0.012 0.000 1.039 48 V CA 2.506 64.800 62.300 -0.010 0.000 1.016 48 V CB -1.876 29.930 31.823 -0.029 0.000 0.650 48 V HN 0.409 nan 8.190 nan 0.000 0.449 49 P HA -0.190 nan 4.420 nan 0.000 0.218 49 P C 1.592 178.981 177.300 0.148 0.000 1.149 49 P CA 1.399 64.439 63.100 -0.100 0.000 0.817 49 P CB -0.063 31.367 31.700 -0.449 0.000 0.785 50 K N 1.331 121.837 120.400 0.176 0.000 2.009 50 K HA -0.190 4.166 4.320 0.060 0.000 0.210 50 K C 2.122 178.835 176.600 0.188 0.000 1.049 50 K CA 1.831 58.349 56.287 0.384 0.000 0.929 50 K CB -0.510 32.177 32.500 0.312 0.000 0.714 50 K HN -0.114 nan 8.250 nan 0.000 0.440 51 K N 0.731 121.118 120.400 -0.020 0.000 2.097 51 K HA -0.037 4.319 4.320 0.060 0.000 0.205 51 K C 1.997 178.616 176.600 0.032 0.000 1.050 51 K CA 1.095 57.266 56.287 -0.195 0.000 0.938 51 K CB -0.270 32.009 32.500 -0.368 0.000 0.718 51 K HN 0.016 nan 8.250 nan 0.000 0.442 52 V N 0.745 120.742 119.914 0.138 0.000 2.343 52 V HA -0.255 3.901 4.120 0.060 0.000 0.247 52 V C 2.264 178.491 176.094 0.220 0.000 1.051 52 V CA 1.655 64.072 62.300 0.195 0.000 1.036 52 V CB -0.445 31.463 31.823 0.141 0.000 0.654 52 V HN 0.345 nan 8.190 nan 0.000 0.451 53 M N -1.744 118.014 119.600 0.263 0.000 2.200 53 M HA -0.132 4.384 4.480 0.060 0.000 0.265 53 M C 1.946 178.431 176.300 0.308 0.000 1.066 53 M CA 1.311 56.792 55.300 0.301 0.000 1.127 53 M CB -1.321 31.545 32.600 0.443 0.000 1.379 53 M HN 0.608 nan 8.290 nan 0.000 0.420 54 W N 1.208 122.563 121.300 0.091 0.000 2.335 54 W HA -0.210 4.486 4.660 0.060 0.000 0.311 54 W C 2.288 178.826 176.519 0.031 0.000 1.213 54 W CA 2.106 59.480 57.345 0.049 0.000 1.274 54 W CB -0.701 28.705 29.460 -0.090 0.000 1.148 54 W HN 0.382 nan 8.180 nan 0.000 0.498 55 H N -0.889 118.298 119.070 0.196 0.000 2.387 55 H HA -0.097 4.494 4.556 0.058 0.000 0.299 55 H C 2.329 177.617 175.328 -0.066 0.000 1.090 55 H CA 1.598 57.635 56.048 -0.018 0.000 1.332 55 H CB -0.403 29.396 29.762 0.062 0.000 1.386 55 H HN 0.210 nan 8.280 nan 0.000 0.516 56 A N 0.951 123.845 122.820 0.122 0.000 1.902 56 A HA -0.133 4.223 4.320 0.060 0.000 0.217 56 A C 2.520 180.090 177.584 -0.023 0.000 1.181 56 A CA 1.391 53.457 52.037 0.049 0.000 0.623 56 A CB -0.951 18.109 19.000 0.099 0.000 0.818 56 A HN 0.477 nan 8.150 nan 0.000 0.443 57 A N -1.052 121.770 122.820 0.004 0.000 1.933 57 A HA -0.179 4.177 4.320 0.060 0.000 0.218 57 A C 2.112 179.672 177.584 -0.040 0.000 1.175 57 A CA 1.646 53.680 52.037 -0.005 0.000 0.628 57 A CB -0.441 18.615 19.000 0.094 0.000 0.814 57 A HN 0.504 nan 8.150 nan 0.000 0.444 58 Q N -0.251 119.456 119.800 -0.155 0.000 2.124 58 Q HA -0.087 4.288 4.340 0.060 0.000 0.202 58 Q C 2.145 178.131 176.000 -0.024 0.000 0.977 58 Q CA 1.298 57.020 55.803 -0.136 0.000 0.850 58 Q CB -0.458 28.092 28.738 -0.313 0.000 0.901 58 Q HN 0.780 nan 8.270 nan 0.000 0.429 59 I N 0.358 120.900 120.570 -0.047 0.000 2.179 59 I HA -0.270 3.936 4.170 0.060 0.000 0.242 59 I C 2.734 178.825 176.117 -0.044 0.000 1.088 59 I CA 1.051 62.324 61.300 -0.045 0.000 1.357 59 I CB -0.300 37.663 38.000 -0.061 0.000 1.051 59 I HN 0.162 nan 8.210 nan 0.000 0.409 60 R N 1.016 121.466 120.500 -0.085 0.000 2.105 60 R HA -0.207 4.169 4.340 0.060 0.000 0.239 60 R C 2.060 178.345 176.300 -0.024 0.000 1.135 60 R CA 1.711 57.749 56.100 -0.104 0.000 0.967 60 R CB -0.071 30.109 30.300 -0.201 0.000 0.861 60 R HN 0.434 nan 8.270 nan 0.000 0.442 61 E N -0.397 119.811 120.200 0.013 0.000 2.152 61 E HA -0.120 4.266 4.350 0.060 0.000 0.192 61 E C 1.889 178.547 176.600 0.097 0.000 0.983 61 E CA 1.002 57.421 56.400 0.031 0.000 0.818 61 E CB -0.037 29.743 29.700 0.133 0.000 0.758 61 E HN 0.402 nan 8.360 nan 0.000 0.467 62 A N 1.088 124.022 122.820 0.191 0.000 1.877 62 A HA -0.179 4.177 4.320 0.060 0.000 0.216 62 A C 2.163 179.795 177.584 0.080 0.000 1.186 62 A CA 1.121 53.284 52.037 0.211 0.000 0.620 62 A CB -0.549 18.509 19.000 0.097 0.000 0.822 62 A HN 0.128 nan 8.150 nan 0.000 0.443 63 I N -1.762 118.825 120.570 0.028 0.000 2.133 63 I HA -0.240 3.966 4.170 0.060 0.000 0.238 63 I C 2.665 178.812 176.117 0.050 0.000 1.074 63 I CA 1.798 63.110 61.300 0.020 0.000 1.342 63 I CB -0.470 37.535 38.000 0.009 0.000 1.053 63 I HN 0.520 nan 8.210 nan 0.000 0.404 64 H N 0.160 119.191 119.070 -0.065 0.000 2.465 64 H HA -0.004 4.588 4.556 0.060 0.000 0.289 64 H C 2.048 177.285 175.328 -0.151 0.000 1.022 64 H CA 1.294 57.289 56.048 -0.088 0.000 1.340 64 H CB 0.550 30.249 29.762 -0.104 0.000 1.437 64 H HN 0.294 nan 8.280 nan 0.000 0.539 65 M N -0.819 118.624 119.600 -0.262 0.000 2.718 65 M HA -0.024 4.491 4.480 0.060 0.000 0.259 65 M C 0.995 177.013 176.300 -0.471 0.000 1.240 65 M CA 0.778 55.741 55.300 -0.562 0.000 1.210 65 M CB 0.244 32.356 32.600 -0.813 0.000 1.281 65 M HN 0.034 nan 8.290 nan 0.000 0.515 66 Y N -0.218 120.061 120.300 -0.036 0.000 2.436 66 Y HA 0.368 4.954 4.550 0.059 0.000 0.288 66 Y C 2.402 178.395 175.900 0.156 0.000 1.112 66 Y CA 0.770 58.885 58.100 0.024 0.000 1.220 66 Y CB -1.162 37.208 38.460 -0.150 0.000 1.073 66 Y HN 0.307 nan 8.280 nan 0.000 0.552 67 G N 1.466 110.408 108.800 0.238 0.000 2.476 67 G HA2 -0.241 3.755 3.960 0.060 0.000 0.218 67 G HA3 -0.241 3.755 3.960 0.060 0.000 0.218 67 G C -0.595 174.511 174.900 0.343 0.000 1.164 67 G CA 1.037 46.315 45.100 0.297 0.000 0.768 67 G HN 0.275 nan 8.290 nan 0.000 0.560 68 P HA -0.066 nan 4.420 nan 0.000 0.216 68 P C 1.098 178.464 177.300 0.110 0.000 1.153 68 P CA 1.463 64.635 63.100 0.120 0.000 0.858 68 P CB 0.007 31.731 31.700 0.041 0.000 0.789 69 D N -2.797 117.685 120.400 0.136 0.000 2.347 69 D HA -0.053 4.623 4.640 0.060 0.000 0.213 69 D C 1.150 177.446 176.300 -0.007 0.000 0.985 69 D CA 0.765 54.790 54.000 0.041 0.000 0.879 69 D CB -0.462 40.345 40.800 0.011 0.000 0.919 69 D HN 0.302 nan 8.370 nan 0.000 0.526 70 Y N 0.118 120.453 120.300 0.059 0.000 2.490 70 Y HA 0.259 4.845 4.550 0.060 0.000 0.281 70 Y C 1.829 177.641 175.900 -0.147 0.000 1.174 70 Y CA 0.349 58.474 58.100 0.042 0.000 1.295 70 Y CB 0.597 39.190 38.460 0.222 0.000 1.062 70 Y HN 0.053 nan 8.280 nan 0.000 0.522 71 G N -0.783 107.995 108.800 -0.038 0.000 2.159 71 G HA2 -0.266 3.730 3.960 0.060 0.000 0.227 71 G HA3 -0.266 3.730 3.960 0.060 0.000 0.227 71 G C -0.206 174.496 174.900 -0.329 0.000 0.986 71 G CA -0.543 44.422 45.100 -0.225 0.000 0.651 71 G HN 0.159 nan 8.290 nan 0.000 0.523 72 F N 2.011 122.005 119.950 0.072 0.000 2.371 72 F HA 0.469 5.033 4.527 0.061 0.000 0.363 72 F C 0.279 176.098 175.800 0.031 0.000 1.122 72 F CA -1.431 56.597 58.000 0.047 0.000 1.129 72 F CB 1.388 40.415 39.000 0.045 0.000 1.173 72 F HN -0.013 nan 8.300 nan 0.000 0.489 73 D N 3.538 124.030 120.400 0.153 0.000 2.359 73 D HA 0.194 4.869 4.640 0.060 0.000 0.230 73 D C -0.508 175.859 176.300 0.112 0.000 1.118 73 D CA 0.051 54.109 54.000 0.096 0.000 0.844 73 D CB 1.038 41.868 40.800 0.051 0.000 1.059 73 D HN 0.593 nan 8.370 nan 0.000 0.493 74 T N 0.191 114.806 114.554 0.101 0.000 2.893 74 T HA 0.586 4.972 4.350 0.060 0.000 0.291 74 T C -0.211 174.532 174.700 0.071 0.000 1.028 74 T CA -0.750 61.402 62.100 0.088 0.000 0.995 74 T CB 1.810 70.730 68.868 0.086 0.000 1.051 74 T HN 0.100 nan 8.240 nan 0.000 0.470 75 T N 2.671 117.263 114.554 0.063 0.000 2.812 75 T HA 0.485 4.871 4.350 0.060 0.000 0.282 75 T C 0.033 174.768 174.700 0.057 0.000 0.990 75 T CA -0.589 61.548 62.100 0.061 0.000 0.960 75 T CB 0.528 69.427 68.868 0.051 0.000 0.948 75 T HN 0.621 nan 8.240 nan 0.000 0.438 76 I N 4.233 124.840 120.570 0.062 0.000 2.294 76 I HA 0.152 4.358 4.170 0.060 0.000 0.295 76 I C 1.174 177.327 176.117 0.060 0.000 1.098 76 I CA -0.294 61.039 61.300 0.055 0.000 1.277 76 I CB 0.406 38.430 38.000 0.041 0.000 1.434 76 I HN 0.712 nan 8.210 nan 0.000 0.498 77 N N 4.722 123.457 118.700 0.058 0.000 2.106 77 N HA -0.096 4.680 4.740 0.060 0.000 0.188 77 N C 0.491 176.040 175.510 0.065 0.000 1.029 77 N CA 1.127 54.209 53.050 0.054 0.000 0.848 77 N CB 0.173 38.688 38.487 0.046 0.000 1.007 77 N HN 0.493 nan 8.380 nan 0.000 0.423 78 K N -0.290 120.163 120.400 0.088 0.000 2.523 78 K HA 0.198 4.554 4.320 0.060 0.000 0.257 78 K C -2.003 174.717 176.600 0.200 0.000 0.932 78 K CA -0.611 55.743 56.287 0.111 0.000 0.812 78 K CB 1.202 33.747 32.500 0.076 0.000 1.326 78 K HN -0.151 nan 8.250 nan 0.000 0.433 79 F N 4.628 124.603 119.950 0.042 0.000 2.332 79 F HA 0.378 4.940 4.527 0.059 0.000 0.368 79 F C -0.579 175.281 175.800 0.100 0.000 1.110 79 F CA -1.409 56.632 58.000 0.068 0.000 1.087 79 F CB 0.591 39.638 39.000 0.079 0.000 1.235 79 F HN 0.462 nan 8.300 nan 0.000 0.470 80 N N 7.013 125.697 118.700 -0.027 0.000 2.555 80 N HA -0.056 4.720 4.740 0.060 0.000 0.244 80 N C 1.175 176.503 175.510 -0.304 0.000 1.114 80 N CA -0.110 52.857 53.050 -0.138 0.000 0.963 80 N CB -0.055 38.420 38.487 -0.019 0.000 1.276 80 N HN 0.917 nan 8.380 nan 0.000 0.510 81 W N 3.654 124.550 121.300 -0.674 0.000 2.321 81 W HA -0.185 4.512 4.660 0.062 0.000 0.306 81 W C 1.338 177.699 176.519 -0.263 0.000 1.217 81 W CA 1.031 58.020 57.345 -0.593 0.000 1.257 81 W CB 0.289 29.482 29.460 -0.445 0.000 1.145 81 W HN 0.559 nan 8.180 nan 0.000 0.509 82 E N -0.078 120.117 120.200 -0.008 0.000 2.110 82 E HA -0.173 4.213 4.350 0.060 0.000 0.193 82 E C 1.935 178.479 176.600 -0.094 0.000 0.988 82 E CA 2.125 58.502 56.400 -0.039 0.000 0.804 82 E CB -0.422 29.286 29.700 0.013 0.000 0.745 82 E HN 0.157 nan 8.360 nan 0.000 0.458 83 T N 1.844 116.351 114.554 -0.079 0.000 2.746 83 T HA -0.175 4.211 4.350 0.060 0.000 0.267 83 T C 1.886 176.537 174.700 -0.081 0.000 1.039 83 T CA 1.286 63.352 62.100 -0.057 0.000 1.142 83 T CB -0.305 68.552 68.868 -0.018 0.000 0.866 83 T HN 0.120 nan 8.240 nan 0.000 0.444 84 L N 1.007 122.152 121.223 -0.128 0.000 2.056 84 L HA 0.000 4.376 4.340 0.060 0.000 0.207 84 L C 2.017 178.756 176.870 -0.218 0.000 1.078 84 L CA 1.531 56.286 54.840 -0.141 0.000 0.749 84 L CB -0.702 41.272 42.059 -0.141 0.000 0.901 84 L HN 0.109 nan 8.230 nan 0.000 0.433 85 I N 0.337 120.701 120.570 -0.344 0.000 2.179 85 I HA -0.218 3.988 4.170 0.060 0.000 0.242 85 I C 2.742 178.781 176.117 -0.131 0.000 1.088 85 I CA 1.397 62.528 61.300 -0.280 0.000 1.357 85 I CB -2.036 35.761 38.000 -0.338 0.000 1.051 85 I HN 0.361 nan 8.210 nan 0.000 0.409 86 A N 0.439 123.200 122.820 -0.099 0.000 1.873 86 A HA -0.231 4.125 4.320 0.060 0.000 0.218 86 A C 2.600 180.163 177.584 -0.035 0.000 1.193 86 A CA 2.490 54.497 52.037 -0.050 0.000 0.629 86 A CB -0.993 17.984 19.000 -0.038 0.000 0.826 86 A HN 0.440 nan 8.150 nan 0.000 0.447 87 S N -0.988 114.688 115.700 -0.040 0.000 2.370 87 S HA -0.193 4.313 4.470 0.060 0.000 0.226 87 S C 2.094 176.696 174.600 0.002 0.000 1.033 87 S CA 1.465 59.651 58.200 -0.023 0.000 1.011 87 S CB -0.360 62.819 63.200 -0.035 0.000 0.852 87 S HN 0.635 nan 8.310 nan 0.000 0.457 88 R N 0.628 121.122 120.500 -0.010 0.000 2.081 88 R HA -0.099 4.276 4.340 0.060 0.000 0.235 88 R C 2.189 178.515 176.300 0.044 0.000 1.131 88 R CA 1.799 57.921 56.100 0.036 0.000 0.960 88 R CB -0.571 29.726 30.300 -0.005 0.000 0.856 88 R HN 0.346 nan 8.270 nan 0.000 0.436 89 T N 0.525 115.076 114.554 -0.004 0.000 2.777 89 T HA -0.073 4.313 4.350 0.060 0.000 0.266 89 T C 1.809 176.499 174.700 -0.016 0.000 1.040 89 T CA 1.242 63.332 62.100 -0.018 0.000 1.141 89 T CB -0.262 68.596 68.868 -0.017 0.000 0.868 89 T HN 0.431 nan 8.240 nan 0.000 0.444 90 A N 0.710 123.535 122.820 0.008 0.000 1.940 90 A HA -0.127 4.229 4.320 0.060 0.000 0.219 90 A C 2.098 179.705 177.584 0.038 0.000 1.176 90 A CA 1.537 53.583 52.037 0.014 0.000 0.631 90 A CB -0.991 18.021 19.000 0.020 0.000 0.814 90 A HN 0.554 nan 8.150 nan 0.000 0.446 91 Y N 0.531 120.784 120.300 -0.078 0.000 2.145 91 Y HA -0.175 4.417 4.550 0.070 0.000 0.286 91 Y C 1.991 177.811 175.900 -0.133 0.000 1.145 91 Y CA 1.508 59.555 58.100 -0.088 0.000 1.148 91 Y CB -0.411 38.006 38.460 -0.070 0.000 0.981 91 Y HN 0.279 nan 8.280 nan 0.000 0.507 92 I N -0.060 120.364 120.570 -0.243 0.000 2.286 92 I HA -0.296 3.910 4.170 0.060 0.000 0.248 92 I C 1.881 177.653 176.117 -0.576 0.000 1.115 92 I CA 1.496 62.520 61.300 -0.460 0.000 1.392 92 I CB -0.431 37.374 38.000 -0.324 0.000 1.065 92 I HN 0.176 nan 8.210 nan 0.000 0.418 93 D N 0.885 121.089 120.400 -0.326 0.000 2.117 93 D HA -0.158 4.518 4.640 0.060 0.000 0.197 93 D C 2.317 178.535 176.300 -0.136 0.000 0.987 93 D CA 1.201 55.086 54.000 -0.191 0.000 0.829 93 D CB -0.233 40.539 40.800 -0.046 0.000 0.961 93 D HN 0.286 nan 8.370 nan 0.000 0.460 94 R N 0.131 120.551 120.500 -0.134 0.000 2.096 94 R HA -0.022 4.354 4.340 0.060 0.000 0.235 94 R C 2.548 178.743 176.300 -0.176 0.000 1.127 94 R CA 0.609 56.645 56.100 -0.106 0.000 0.968 94 R CB -0.251 30.014 30.300 -0.058 0.000 0.861 94 R HN 0.252 nan 8.270 nan 0.000 0.440 95 I N 0.014 120.391 120.570 -0.321 0.000 2.226 95 I HA -0.300 3.905 4.170 0.060 0.000 0.245 95 I C 2.181 178.196 176.117 -0.170 0.000 1.100 95 I CA 1.245 62.330 61.300 -0.359 0.000 1.374 95 I CB -0.416 37.299 38.000 -0.475 0.000 1.057 95 I HN 0.214 nan 8.210 nan 0.000 0.413 96 H N 0.494 119.522 119.070 -0.071 0.000 2.319 96 H HA -0.154 4.431 4.556 0.049 0.000 0.297 96 H C 2.460 177.799 175.328 0.019 0.000 1.097 96 H CA 1.997 58.067 56.048 0.037 0.000 1.285 96 H CB -1.005 28.768 29.762 0.018 0.000 1.368 96 H HN 0.274 nan 8.280 nan 0.000 0.495 97 T N 0.376 114.988 114.554 0.096 0.000 2.788 97 T HA -0.114 4.271 4.350 0.060 0.000 0.268 97 T C 2.347 177.050 174.700 0.004 0.000 1.044 97 T CA 1.549 63.674 62.100 0.042 0.000 1.139 97 T CB -0.202 68.675 68.868 0.014 0.000 0.867 97 T HN 0.330 nan 8.240 nan 0.000 0.454 98 S N 0.468 116.129 115.700 -0.065 0.000 2.382 98 S HA -0.074 4.431 4.470 0.060 0.000 0.228 98 S C 1.754 176.308 174.600 -0.075 0.000 1.027 98 S CA 0.887 59.021 58.200 -0.111 0.000 0.991 98 S CB -0.456 62.613 63.200 -0.219 0.000 0.823 98 S HN 0.461 nan 8.310 nan 0.000 0.469 99 Y N 2.114 122.413 120.300 -0.002 0.000 2.200 99 Y HA -0.064 4.475 4.550 -0.018 0.000 0.290 99 Y C 2.392 178.286 175.900 -0.010 0.000 1.137 99 Y CA 0.577 58.675 58.100 -0.004 0.000 1.163 99 Y CB -0.712 37.752 38.460 0.007 0.000 0.988 99 Y HN 0.353 nan 8.280 nan 0.000 0.518 100 E N -0.271 120.022 120.200 0.155 0.000 2.110 100 E HA -0.238 4.148 4.350 0.060 0.000 0.193 100 E C 2.090 178.720 176.600 0.051 0.000 0.988 100 E CA 1.091 57.536 56.400 0.076 0.000 0.804 100 E CB -0.322 29.408 29.700 0.050 0.000 0.745 100 E HN 0.499 nan 8.360 nan 0.000 0.458 101 N N 0.672 119.397 118.700 0.040 0.000 2.120 101 N HA -0.151 4.625 4.740 0.060 0.000 0.188 101 N C 1.895 177.419 175.510 0.023 0.000 1.024 101 N CA 1.167 54.230 53.050 0.020 0.000 0.852 101 N CB 0.191 38.681 38.487 0.004 0.000 1.003 101 N HN -0.006 nan 8.380 nan 0.000 0.424 102 V N 1.813 121.751 119.914 0.040 0.000 2.295 102 V HA -0.204 3.952 4.120 0.060 0.000 0.246 102 V C 2.470 178.584 176.094 0.034 0.000 1.049 102 V CA 1.239 63.564 62.300 0.041 0.000 1.024 102 V CB -0.496 31.371 31.823 0.074 0.000 0.648 102 V HN 0.292 nan 8.190 nan 0.000 0.447 103 L N 0.447 121.695 121.223 0.042 0.000 2.083 103 L HA -0.073 4.303 4.340 0.060 0.000 0.209 103 L C 2.632 179.504 176.870 0.003 0.000 1.083 103 L CA 1.668 56.515 54.840 0.012 0.000 0.752 103 L CB -1.149 40.911 42.059 0.002 0.000 0.899 103 L HN 0.456 nan 8.230 nan 0.000 0.433 104 G N 0.202 109.007 108.800 0.009 0.000 2.453 104 G HA2 -0.248 3.748 3.960 0.060 0.000 0.215 104 G HA3 -0.248 3.748 3.960 0.060 0.000 0.215 104 G C 1.635 176.536 174.900 0.002 0.000 1.201 104 G CA 0.602 45.705 45.100 0.005 0.000 0.784 104 G HN 0.297 nan 8.290 nan 0.000 0.545 105 K N 0.351 120.752 120.400 0.002 0.000 2.152 105 K HA -0.064 4.292 4.320 0.060 0.000 0.206 105 K C 1.878 178.473 176.600 -0.009 0.000 1.048 105 K CA 1.037 57.322 56.287 -0.003 0.000 0.933 105 K CB -0.088 32.409 32.500 -0.005 0.000 0.721 105 K HN 0.130 nan 8.250 nan 0.000 0.447 106 N N 1.174 119.868 118.700 -0.010 0.000 2.461 106 N HA -0.090 4.686 4.740 0.060 0.000 0.188 106 N C -0.012 175.490 175.510 -0.014 0.000 1.134 106 N CA 0.269 53.308 53.050 -0.018 0.000 0.878 106 N CB -0.156 38.318 38.487 -0.021 0.000 0.972 106 N HN 0.211 nan 8.380 nan 0.000 0.456 107 N N 0.260 118.957 118.700 -0.005 0.000 2.740 107 N HA -0.182 4.594 4.740 0.060 0.000 0.248 107 N C -1.161 174.353 175.510 0.007 0.000 1.062 107 N CA 0.198 53.250 53.050 0.004 0.000 0.704 107 N CB -1.191 37.300 38.487 0.005 0.000 0.968 107 N HN -0.124 nan 8.380 nan 0.000 0.547 108 V N 1.415 121.325 119.914 -0.006 0.000 2.465 108 V HA 0.192 4.348 4.120 0.060 0.000 0.279 108 V C 0.312 176.390 176.094 -0.026 0.000 1.045 108 V CA -0.494 61.792 62.300 -0.022 0.000 0.938 108 V CB 1.548 33.344 31.823 -0.044 0.000 0.986 108 V HN 0.129 nan 8.190 nan 0.000 0.467 109 D N 3.632 124.013 120.400 -0.032 0.000 2.343 109 D HA 0.272 4.948 4.640 0.060 0.000 0.255 109 D C -0.267 175.969 176.300 -0.106 0.000 1.187 109 D CA 0.103 54.082 54.000 -0.035 0.000 0.875 109 D CB 1.592 42.412 40.800 0.033 0.000 1.136 109 D HN 0.234 nan 8.370 nan 0.000 0.469 110 V N 4.348 124.218 119.914 -0.074 0.000 2.370 110 V HA 0.347 4.503 4.120 0.060 0.000 0.279 110 V C 0.552 176.599 176.094 -0.078 0.000 1.029 110 V CA -0.662 61.584 62.300 -0.090 0.000 0.870 110 V CB 1.051 32.833 31.823 -0.068 0.000 0.984 110 V HN 0.348 nan 8.190 nan 0.000 0.451 111 I N 4.505 125.014 120.570 -0.101 0.000 2.362 111 I HA 0.425 4.631 4.170 0.060 0.000 0.289 111 I C -0.063 176.013 176.117 -0.070 0.000 0.994 111 I CA -0.791 60.464 61.300 -0.076 0.000 1.158 111 I CB 1.756 39.701 38.000 -0.092 0.000 1.315 111 I HN 0.434 nan 8.210 nan 0.000 0.451 112 K N 4.480 124.852 120.400 -0.046 0.000 2.267 112 K HA 0.710 5.066 4.320 0.060 0.000 0.282 112 K C -0.217 176.374 176.600 -0.015 0.000 1.078 112 K CA -0.015 56.251 56.287 -0.036 0.000 0.903 112 K CB 1.060 33.542 32.500 -0.029 0.000 1.111 112 K HN 0.855 nan 8.250 nan 0.000 0.475 113 G N 2.323 111.120 108.800 -0.004 0.000 2.325 113 G HA2 0.160 4.155 3.960 0.060 0.000 0.297 113 G HA3 0.160 4.155 3.960 0.060 0.000 0.297 113 G C -2.086 172.854 174.900 0.066 0.000 1.448 113 G CA -1.060 44.063 45.100 0.039 0.000 0.838 113 G HN 0.341 nan 8.290 nan 0.000 0.579 114 F N 1.846 121.774 119.950 -0.037 0.000 2.411 114 F HA 0.685 5.248 4.527 0.060 0.000 0.355 114 F C 0.631 176.402 175.800 -0.048 0.000 1.117 114 F CA -0.058 57.920 58.000 -0.036 0.000 1.139 114 F CB 1.047 40.035 39.000 -0.020 0.000 1.120 114 F HN 0.733 nan 8.300 nan 0.000 0.493 115 A N 7.257 129.827 122.820 -0.417 0.000 2.310 115 A HA 0.808 5.163 4.320 0.060 0.000 0.299 115 A C -0.479 176.918 177.584 -0.312 0.000 1.147 115 A CA -0.649 51.207 52.037 -0.302 0.000 0.818 115 A CB 0.723 19.517 19.000 -0.343 0.000 1.096 115 A HN 0.896 nan 8.150 nan 0.000 0.495 116 R N 0.485 120.902 120.500 -0.139 0.000 2.744 116 R HA 0.469 4.845 4.340 0.060 0.000 0.279 116 R C -1.584 174.675 176.300 -0.068 0.000 0.977 116 R CA -0.538 55.546 56.100 -0.027 0.000 0.906 116 R CB 1.720 32.091 30.300 0.119 0.000 1.197 116 R HN 0.639 nan 8.270 nan 0.000 0.463 117 F N 0.736 120.686 119.950 -0.000 0.000 2.429 117 F HA 0.065 4.629 4.527 0.062 0.000 0.348 117 F C 1.391 177.200 175.800 0.015 0.000 1.109 117 F CA -0.011 57.991 58.000 0.003 0.000 1.232 117 F CB 0.988 39.987 39.000 -0.000 0.000 1.157 117 F HN 0.224 nan 8.300 nan 0.000 0.564 118 V N 0.690 120.732 119.914 0.213 0.000 2.690 118 V HA 0.054 4.210 4.120 0.060 0.000 0.240 118 V C -0.278 175.902 176.094 0.144 0.000 1.078 118 V CA 1.263 63.646 62.300 0.137 0.000 1.102 118 V CB 0.028 31.903 31.823 0.088 0.000 0.800 118 V HN 0.931 nan 8.190 nan 0.000 0.479 119 D N -2.796 117.713 120.400 0.182 0.000 2.838 119 D HA 0.476 5.152 4.640 0.060 0.000 0.334 119 D C 0.735 177.141 176.300 0.177 0.000 1.315 119 D CA 0.047 54.122 54.000 0.125 0.000 0.917 119 D CB 1.046 41.893 40.800 0.078 0.000 1.435 119 D HN 0.002 nan 8.370 nan 0.000 0.517 120 A N -0.876 121.991 122.820 0.079 0.000 2.139 120 A HA -0.115 4.240 4.320 0.060 0.000 0.221 120 A C 1.312 178.995 177.584 0.165 0.000 1.159 120 A CA 1.234 53.314 52.037 0.073 0.000 0.662 120 A CB -0.440 18.561 19.000 0.001 0.000 0.796 120 A HN 0.333 nan 8.150 nan 0.000 0.463 121 K N -0.646 119.850 120.400 0.160 0.000 2.520 121 K HA 0.171 4.527 4.320 0.060 0.000 0.206 121 K C -0.741 175.940 176.600 0.135 0.000 1.122 121 K CA 0.300 56.674 56.287 0.145 0.000 1.045 121 K CB 0.842 33.406 32.500 0.107 0.000 0.932 121 K HN 0.329 nan 8.250 nan 0.000 0.571 122 T N 1.181 115.821 114.554 0.144 0.000 2.912 122 T HA 0.618 5.004 4.350 0.060 0.000 0.299 122 T C -0.435 174.280 174.700 0.025 0.000 1.052 122 T CA -0.568 61.582 62.100 0.083 0.000 0.996 122 T CB 2.053 70.972 68.868 0.084 0.000 1.070 122 T HN -0.091 nan 8.240 nan 0.000 0.465 123 L N 1.583 122.778 121.223 -0.046 0.000 2.370 123 L HA 0.668 5.044 4.340 0.060 0.000 0.266 123 L C -0.260 176.573 176.870 -0.062 0.000 1.002 123 L CA -0.943 53.813 54.840 -0.140 0.000 0.818 123 L CB 2.255 44.161 42.059 -0.255 0.000 1.325 123 L HN 0.523 nan 8.230 nan 0.000 0.418 124 E N 1.945 122.114 120.200 -0.052 0.000 2.199 124 E HA 0.633 5.019 4.350 0.060 0.000 0.269 124 E C -1.922 174.665 176.600 -0.021 0.000 0.899 124 E CA -0.546 55.846 56.400 -0.013 0.000 0.772 124 E CB 2.514 32.225 29.700 0.017 0.000 1.155 124 E HN 0.356 nan 8.360 nan 0.000 0.408 125 V N 4.398 124.306 119.914 -0.010 0.000 2.610 125 V HA 0.246 4.402 4.120 0.060 0.000 0.298 125 V C -0.206 175.895 176.094 0.013 0.000 1.067 125 V CA -1.077 61.219 62.300 -0.006 0.000 0.894 125 V CB 1.544 33.343 31.823 -0.039 0.000 1.015 125 V HN 0.817 nan 8.190 nan 0.000 0.432 126 N N 3.475 122.193 118.700 0.030 0.000 2.754 126 N HA -0.213 4.563 4.740 0.060 0.000 0.248 126 N C 1.205 176.728 175.510 0.021 0.000 1.093 126 N CA 1.981 55.046 53.050 0.025 0.000 0.699 126 N CB -1.136 37.362 38.487 0.018 0.000 1.016 126 N HN 1.724 nan 8.380 nan 0.000 0.552 127 G N -0.566 108.248 108.800 0.023 0.000 2.383 127 G HA2 -0.370 3.625 3.960 0.060 0.000 0.229 127 G HA3 -0.370 3.625 3.960 0.060 0.000 0.229 127 G C -0.084 174.829 174.900 0.021 0.000 1.089 127 G CA 0.766 45.878 45.100 0.021 0.000 0.640 127 G HN 0.852 nan 8.290 nan 0.000 0.510 128 E N 0.931 121.143 120.200 0.020 0.000 2.319 128 E HA 0.616 5.002 4.350 0.060 0.000 0.268 128 E C -0.712 175.902 176.600 0.022 0.000 1.050 128 E CA -0.113 56.301 56.400 0.023 0.000 0.878 128 E CB 1.122 30.838 29.700 0.026 0.000 1.066 128 E HN 0.062 nan 8.360 nan 0.000 0.406 129 T N 2.913 117.484 114.554 0.028 0.000 2.829 129 T HA 0.501 4.887 4.350 0.060 0.000 0.282 129 T C -0.090 174.639 174.700 0.048 0.000 0.990 129 T CA -0.648 61.471 62.100 0.031 0.000 1.028 129 T CB 0.349 69.237 68.868 0.034 0.000 0.951 129 T HN 0.510 nan 8.240 nan 0.000 0.460 130 I N -0.178 120.423 120.570 0.053 0.000 2.828 130 I HA 0.865 5.071 4.170 0.060 0.000 0.302 130 I C -0.570 175.604 176.117 0.095 0.000 1.101 130 I CA -0.783 60.578 61.300 0.102 0.000 1.031 130 I CB 2.670 40.760 38.000 0.151 0.000 1.231 130 I HN 0.500 nan 8.210 nan 0.000 0.427 131 T N 2.728 117.366 114.554 0.140 0.000 2.906 131 T HA 0.902 5.287 4.350 0.060 0.000 0.295 131 T C -1.113 173.652 174.700 0.108 0.000 1.061 131 T CA -0.195 61.998 62.100 0.155 0.000 1.000 131 T CB 1.759 70.756 68.868 0.215 0.000 1.103 131 T HN 1.215 nan 8.240 nan 0.000 0.486 132 A N 1.926 124.809 122.820 0.106 0.000 2.610 132 A HA 0.638 4.994 4.320 0.060 0.000 0.291 132 A C -0.080 177.601 177.584 0.163 0.000 1.086 132 A CA -0.572 51.481 52.037 0.028 0.000 0.677 132 A CB 1.042 20.097 19.000 0.092 0.000 1.278 132 A HN 0.780 nan 8.150 nan 0.000 0.414 133 D N 0.072 120.574 120.400 0.171 0.000 2.354 133 D HA 0.093 4.769 4.640 0.060 0.000 0.209 133 D C -0.517 175.660 176.300 -0.205 0.000 1.015 133 D CA 0.998 55.009 54.000 0.019 0.000 0.867 133 D CB 0.221 41.024 40.800 0.004 0.000 0.933 133 D HN 0.496 nan 8.370 nan 0.000 0.520 134 H N 0.058 119.357 119.070 0.382 0.000 2.840 134 H HA 0.444 5.036 4.556 0.060 0.000 0.340 134 H C -0.423 175.253 175.328 0.580 0.000 1.004 134 H CA -0.343 56.050 56.048 0.574 0.000 1.288 134 H CB 1.914 32.083 29.762 0.678 0.000 1.607 134 H HN -0.128 nan 8.280 nan 0.000 0.522 135 I N 3.965 124.867 120.570 0.553 0.000 2.498 135 I HA 0.133 4.339 4.170 0.060 0.000 0.290 135 I C -0.696 175.671 176.117 0.417 0.000 1.032 135 I CA -0.917 60.590 61.300 0.344 0.000 1.073 135 I CB 2.655 40.787 38.000 0.219 0.000 1.251 135 I HN 0.185 nan 8.210 nan 0.000 0.426 136 L N 7.940 129.318 121.223 0.259 0.000 2.282 136 L HA 0.583 4.959 4.340 0.060 0.000 0.288 136 L C -0.787 176.162 176.870 0.132 0.000 1.033 136 L CA 0.008 55.012 54.840 0.274 0.000 0.807 136 L CB 1.113 43.279 42.059 0.179 0.000 1.209 136 L HN 0.395 nan 8.230 nan 0.000 0.423 137 I N 5.908 126.582 120.570 0.172 0.000 2.297 137 I HA 0.495 4.701 4.170 0.060 0.000 0.291 137 I C 0.245 176.417 176.117 0.092 0.000 1.033 137 I CA -0.173 61.200 61.300 0.122 0.000 1.253 137 I CB 1.345 39.455 38.000 0.182 0.000 1.396 137 I HN 0.810 nan 8.210 nan 0.000 0.476 138 A N 3.770 126.614 122.820 0.040 0.000 3.297 138 A HA 0.320 4.676 4.320 0.060 0.000 0.304 138 A C 0.890 178.485 177.584 0.019 0.000 0.963 138 A CA -0.413 51.650 52.037 0.042 0.000 0.935 138 A CB -0.337 18.679 19.000 0.027 0.000 1.093 138 A HN 0.742 nan 8.150 nan 0.000 0.480 139 T N -2.631 111.942 114.554 0.031 0.000 3.100 139 T HA 0.434 4.820 4.350 0.060 0.000 0.253 139 T C 1.337 176.068 174.700 0.052 0.000 1.118 139 T CA 0.884 62.994 62.100 0.018 0.000 1.058 139 T CB -0.233 68.643 68.868 0.013 0.000 0.953 139 T HN 1.999 nan 8.240 nan 0.000 0.515 140 G N 0.490 109.334 108.800 0.074 0.000 2.569 140 G HA2 0.222 4.218 3.960 0.060 0.000 0.259 140 G HA3 0.222 4.218 3.960 0.060 0.000 0.259 140 G C 0.084 175.050 174.900 0.111 0.000 1.263 140 G CA -0.307 44.849 45.100 0.093 0.000 0.928 140 G HN 1.208 nan 8.290 nan 0.000 0.572 141 G N -1.256 107.612 108.800 0.114 0.000 3.086 141 G HA2 0.989 4.984 3.960 0.060 0.000 0.282 141 G HA3 0.989 4.984 3.960 0.060 0.000 0.282 141 G C -0.518 174.443 174.900 0.102 0.000 1.343 141 G CA 0.254 45.422 45.100 0.113 0.000 0.895 141 G HN 1.618 nan 8.290 nan 0.000 0.557 142 R N -1.407 119.146 120.500 0.089 0.000 2.710 142 R HA 0.547 4.923 4.340 0.060 0.000 0.270 142 R C -3.285 173.047 176.300 0.053 0.000 1.021 142 R CA -1.661 54.491 56.100 0.087 0.000 0.889 142 R CB 1.346 31.702 30.300 0.092 0.000 1.243 142 R HN 0.274 nan 8.270 nan 0.000 0.464 143 P HA 0.057 nan 4.420 nan 0.000 0.265 143 P C -0.709 176.452 177.300 -0.232 0.000 1.193 143 P CA 0.175 63.231 63.100 -0.073 0.000 0.765 143 P CB 0.829 32.497 31.700 -0.053 0.000 0.823 144 S N 1.984 117.539 115.700 -0.241 0.000 2.632 144 S HA 0.411 4.917 4.470 0.060 0.000 0.271 144 S C -0.348 173.927 174.600 -0.541 0.000 1.260 144 S CA -0.425 57.617 58.200 -0.263 0.000 1.010 144 S CB 0.170 63.300 63.200 -0.117 0.000 0.965 144 S HN 0.483 nan 8.310 nan 0.000 0.534 145 H N 0.328 119.317 119.070 -0.135 0.000 2.806 145 H HA 0.462 5.054 4.556 0.059 0.000 0.367 145 H C -2.486 172.598 175.328 -0.405 0.000 1.136 145 H CA -1.485 54.368 56.048 -0.325 0.000 1.178 145 H CB 0.936 30.531 29.762 -0.278 0.000 1.718 145 H HN 0.389 nan 8.280 nan 0.000 0.540 146 P HA 0.006 nan 4.420 nan 0.000 0.274 146 P C -0.443 176.665 177.300 -0.319 0.000 1.231 146 P CA -0.269 62.570 63.100 -0.434 0.000 0.790 146 P CB 1.160 32.492 31.700 -0.614 0.000 0.951 147 D N 2.383 122.661 120.400 -0.203 0.000 2.522 147 D HA 0.315 4.991 4.640 0.060 0.000 0.218 147 D C -0.133 176.085 176.300 -0.138 0.000 1.149 147 D CA -0.268 53.642 54.000 -0.149 0.000 0.981 147 D CB -0.947 39.791 40.800 -0.103 0.000 1.041 147 D HN 0.324 nan 8.370 nan 0.000 0.518 148 I N -1.291 119.189 120.570 -0.151 0.000 2.994 148 I HA 0.596 4.802 4.170 0.060 0.000 0.306 148 I C -2.700 173.373 176.117 -0.074 0.000 1.195 148 I CA -2.895 58.345 61.300 -0.101 0.000 1.001 148 I CB 1.941 39.883 38.000 -0.096 0.000 1.244 148 I HN -0.175 nan 8.210 nan 0.000 0.437 149 P HA 0.153 nan 4.420 nan 0.000 0.261 149 P C 0.759 178.059 177.300 -0.000 0.000 1.183 149 P CA 1.219 64.305 63.100 -0.023 0.000 0.761 149 P CB 0.439 32.141 31.700 0.003 0.000 0.785 150 G N 2.032 110.784 108.800 -0.081 0.000 2.159 150 G HA2 -0.307 3.688 3.960 0.060 0.000 0.256 150 G HA3 -0.307 3.688 3.960 0.060 0.000 0.256 150 G C 0.936 175.764 174.900 -0.120 0.000 0.977 150 G CA 0.091 45.089 45.100 -0.170 0.000 0.652 150 G HN 0.537 nan 8.290 nan 0.000 0.531 151 V N 1.529 121.408 119.914 -0.057 0.000 2.568 151 V HA -0.131 4.025 4.120 0.060 0.000 0.253 151 V C 2.667 178.830 176.094 0.114 0.000 1.072 151 V CA 2.959 65.300 62.300 0.068 0.000 1.084 151 V CB -0.021 31.695 31.823 -0.178 0.000 0.676 151 V HN 0.726 nan 8.190 nan 0.000 0.469 152 E N -0.959 119.152 120.200 -0.148 0.000 2.418 152 E HA -0.205 4.181 4.350 0.060 0.000 0.197 152 E C 1.661 178.225 176.600 -0.060 0.000 1.026 152 E CA 1.067 57.385 56.400 -0.136 0.000 0.862 152 E CB -0.691 28.875 29.700 -0.223 0.000 0.799 152 E HN 0.751 nan 8.360 nan 0.000 0.518 153 Y N 1.515 121.883 120.300 0.112 0.000 2.561 153 Y HA 0.288 4.874 4.550 0.060 0.000 0.291 153 Y C 1.727 177.653 175.900 0.043 0.000 1.141 153 Y CA 0.313 58.448 58.100 0.060 0.000 1.303 153 Y CB -0.419 38.059 38.460 0.031 0.000 1.015 153 Y HN 0.035 nan 8.280 nan 0.000 0.547 154 G N 0.522 109.458 108.800 0.226 0.000 2.451 154 G HA2 0.560 4.556 3.960 0.060 0.000 0.303 154 G HA3 0.560 4.556 3.960 0.060 0.000 0.303 154 G C -0.233 174.733 174.900 0.109 0.000 1.166 154 G CA -0.615 44.472 45.100 -0.021 0.000 0.884 154 G HN 0.202 nan 8.290 nan 0.000 0.514 155 I N -1.780 118.808 120.570 0.031 0.000 3.217 155 I HA 0.821 5.026 4.170 0.060 0.000 0.308 155 I C -0.512 175.749 176.117 0.240 0.000 1.091 155 I CA -1.236 60.159 61.300 0.157 0.000 1.013 155 I CB 2.367 40.431 38.000 0.107 0.000 1.250 155 I HN 0.516 nan 8.210 nan 0.000 0.496 156 D N -0.129 120.443 120.400 0.287 0.000 2.712 156 D HA 0.301 4.977 4.640 0.060 0.000 0.252 156 D C 0.836 177.252 176.300 0.192 0.000 1.123 156 D CA -0.095 54.066 54.000 0.269 0.000 1.109 156 D CB 0.539 41.528 40.800 0.315 0.000 1.313 156 D HN 0.569 nan 8.370 nan 0.000 0.629 157 S N -0.929 114.868 115.700 0.161 0.000 2.399 157 S HA -0.176 4.330 4.470 0.060 0.000 0.231 157 S C 1.076 175.836 174.600 0.266 0.000 1.022 157 S CA 1.128 59.419 58.200 0.152 0.000 0.983 157 S CB -0.601 62.694 63.200 0.159 0.000 0.803 157 S HN 0.420 nan 8.310 nan 0.000 0.480 158 D N 2.365 122.944 120.400 0.298 0.000 2.123 158 D HA -0.004 4.672 4.640 0.060 0.000 0.196 158 D C 2.169 178.634 176.300 0.275 0.000 0.992 158 D CA 1.474 55.676 54.000 0.336 0.000 0.833 158 D CB -1.052 39.898 40.800 0.251 0.000 0.954 158 D HN 0.560 nan 8.370 nan 0.000 0.455 159 G N -0.138 108.790 108.800 0.213 0.000 2.422 159 G HA2 -0.252 3.744 3.960 0.060 0.000 0.218 159 G HA3 -0.252 3.744 3.960 0.060 0.000 0.218 159 G C 1.440 176.412 174.900 0.119 0.000 1.140 159 G CA 0.265 45.461 45.100 0.160 0.000 0.775 159 G HN 0.258 nan 8.290 nan 0.000 0.545 160 F N 1.295 121.232 119.950 -0.022 0.000 2.095 160 F HA -0.009 4.554 4.527 0.059 0.000 0.298 160 F C 1.943 177.692 175.800 -0.085 0.000 1.104 160 F CA 1.009 58.933 58.000 -0.127 0.000 1.232 160 F CB -0.293 38.504 39.000 -0.338 0.000 0.987 160 F HN 0.105 nan 8.300 nan 0.000 0.475 161 F N 0.338 120.260 119.950 -0.047 0.000 2.641 161 F HA 0.112 4.679 4.527 0.065 0.000 0.298 161 F C 2.242 178.002 175.800 -0.067 0.000 1.146 161 F CA 0.690 58.626 58.000 -0.106 0.000 1.464 161 F CB -1.142 37.907 39.000 0.081 0.000 1.101 161 F HN 0.121 nan 8.300 nan 0.000 0.585 162 A N -0.628 122.251 122.820 0.097 0.000 2.390 162 A HA 0.278 4.634 4.320 0.060 0.000 0.232 162 A C 0.864 178.497 177.584 0.081 0.000 1.233 162 A CA -0.287 51.807 52.037 0.096 0.000 0.907 162 A CB -0.408 18.655 19.000 0.105 0.000 0.967 162 A HN 0.133 nan 8.150 nan 0.000 0.512 163 L N 1.319 122.570 121.223 0.047 0.000 2.578 163 L HA 0.019 4.395 4.340 0.060 0.000 0.279 163 L C -0.859 176.129 176.870 0.198 0.000 1.227 163 L CA -0.804 54.076 54.840 0.067 0.000 0.900 163 L CB 0.713 42.769 42.059 -0.006 0.000 1.144 163 L HN 0.248 nan 8.230 nan 0.000 0.496 164 P HA 0.066 nan 4.420 nan 0.000 0.230 164 P C -0.080 177.188 177.300 -0.054 0.000 1.168 164 P CA 0.572 63.734 63.100 0.103 0.000 0.793 164 P CB 0.633 32.351 31.700 0.030 0.000 0.851 165 A N -0.590 121.952 122.820 -0.463 0.000 2.609 165 A HA 0.542 4.897 4.320 0.060 0.000 0.291 165 A C -1.703 175.143 177.584 -1.229 0.000 1.096 165 A CA -0.674 50.784 52.037 -0.965 0.000 0.684 165 A CB 0.460 19.195 19.000 -0.442 0.000 1.282 165 A HN 0.035 nan 8.150 nan 0.000 0.412 166 L N 1.943 122.364 121.223 -1.337 0.000 2.315 166 L HA 0.552 4.927 4.340 0.060 0.000 0.283 166 L C -2.163 174.472 176.870 -0.393 0.000 1.089 166 L CA -1.258 53.062 54.840 -0.868 0.000 0.833 166 L CB 0.106 41.812 42.059 -0.589 0.000 1.170 166 L HN 0.478 nan 8.230 nan 0.000 0.442 167 P HA 0.144 nan 4.420 nan 0.000 0.269 167 P C 0.072 177.317 177.300 -0.092 0.000 1.215 167 P CA -0.208 62.807 63.100 -0.141 0.000 0.780 167 P CB 0.636 32.281 31.700 -0.091 0.000 0.898 168 E N 0.617 120.777 120.200 -0.067 0.000 2.107 168 E HA -0.096 4.290 4.350 0.060 0.000 0.191 168 E C 0.018 176.607 176.600 -0.018 0.000 0.982 168 E CA 1.036 57.412 56.400 -0.041 0.000 0.809 168 E CB 0.045 29.725 29.700 -0.034 0.000 0.756 168 E HN 0.335 nan 8.360 nan 0.000 0.459 169 R N 0.149 120.647 120.500 -0.004 0.000 2.513 169 R HA 0.460 4.836 4.340 0.060 0.000 0.301 169 R C -1.450 174.877 176.300 0.046 0.000 0.968 169 R CA -0.399 55.723 56.100 0.038 0.000 0.872 169 R CB 2.431 32.769 30.300 0.063 0.000 1.177 169 R HN -0.162 nan 8.270 nan 0.000 0.444 170 V N 1.458 121.418 119.914 0.077 0.000 2.709 170 V HA 0.800 4.956 4.120 0.060 0.000 0.308 170 V C -0.650 175.528 176.094 0.140 0.000 1.062 170 V CA -0.979 61.361 62.300 0.065 0.000 0.901 170 V CB 2.084 33.930 31.823 0.039 0.000 1.003 170 V HN 0.889 nan 8.190 nan 0.000 0.425 171 A N 3.819 126.701 122.820 0.104 0.000 2.318 171 A HA 0.866 5.221 4.320 0.060 0.000 0.324 171 A C -0.885 176.748 177.584 0.082 0.000 1.170 171 A CA -0.546 51.603 52.037 0.187 0.000 0.810 171 A CB 1.474 20.559 19.000 0.142 0.000 1.198 171 A HN 0.703 nan 8.150 nan 0.000 0.484 172 V N 3.346 123.347 119.914 0.146 0.000 2.384 172 V HA 0.401 4.557 4.120 0.060 0.000 0.287 172 V C -0.337 175.861 176.094 0.173 0.000 1.020 172 V CA -0.485 61.858 62.300 0.071 0.000 0.850 172 V CB 1.487 33.325 31.823 0.026 0.000 0.987 172 V HN 0.631 nan 8.190 nan 0.000 0.436 173 V N 4.734 124.719 119.914 0.119 0.000 2.370 173 V HA 0.917 5.073 4.120 0.060 0.000 0.283 173 V C 0.840 177.061 176.094 0.211 0.000 1.023 173 V CA 0.885 63.310 62.300 0.210 0.000 0.857 173 V CB 0.642 32.586 31.823 0.202 0.000 0.985 173 V HN 1.132 nan 8.190 nan 0.000 0.443 174 G N 3.426 112.343 108.800 0.197 0.000 3.620 174 G HA2 0.395 4.391 3.960 0.060 0.000 0.112 174 G HA3 0.395 4.391 3.960 0.060 0.000 0.112 174 G C 0.563 175.565 174.900 0.169 0.000 2.274 174 G CA 0.342 45.541 45.100 0.164 0.000 1.052 174 G HN 1.937 nan 8.290 nan 0.000 0.298 175 A N 0.123 123.024 122.820 0.135 0.000 2.869 175 A HA 0.274 4.630 4.320 0.060 0.000 0.280 175 A C 1.709 179.365 177.584 0.121 0.000 1.458 175 A CA 1.979 54.084 52.037 0.113 0.000 0.776 175 A CB -1.694 17.381 19.000 0.124 0.000 1.028 175 A HN 2.267 nan 8.150 nan 0.000 0.547 176 G N -1.434 107.439 108.800 0.121 0.000 2.494 176 G HA2 0.416 4.411 3.960 0.060 0.000 0.270 176 G HA3 0.416 4.411 3.960 0.060 0.000 0.270 176 G C 0.560 175.513 174.900 0.088 0.000 1.423 176 G CA 0.135 45.316 45.100 0.135 0.000 1.055 176 G HN 1.508 nan 8.290 nan 0.000 0.536 177 Y N -1.357 118.991 120.300 0.079 0.000 2.373 177 Y HA 0.167 4.752 4.550 0.058 0.000 0.293 177 Y C 2.238 178.172 175.900 0.057 0.000 1.129 177 Y CA 0.867 58.987 58.100 0.034 0.000 1.226 177 Y CB -0.261 38.249 38.460 0.084 0.000 1.000 177 Y HN 0.187 nan 8.280 nan 0.000 0.549 178 I N 1.054 121.252 120.570 -0.621 0.000 2.286 178 I HA -0.121 4.085 4.170 0.060 0.000 0.245 178 I C 2.718 178.732 176.117 -0.171 0.000 1.104 178 I CA 1.332 62.351 61.300 -0.469 0.000 1.397 178 I CB -0.747 36.996 38.000 -0.428 0.000 1.072 178 I HN 0.463 nan 8.210 nan 0.000 0.417 179 G N 0.324 109.066 108.800 -0.098 0.000 2.418 179 G HA2 -0.172 3.824 3.960 0.060 0.000 0.217 179 G HA3 -0.172 3.824 3.960 0.060 0.000 0.217 179 G C 1.719 176.605 174.900 -0.023 0.000 1.158 179 G CA 0.671 45.749 45.100 -0.038 0.000 0.771 179 G HN 0.214 nan 8.290 nan 0.000 0.545 180 V N 0.729 120.641 119.914 -0.003 0.000 2.295 180 V HA -0.173 3.983 4.120 0.060 0.000 0.246 180 V C 2.733 178.854 176.094 0.044 0.000 1.049 180 V CA 2.247 64.556 62.300 0.015 0.000 1.024 180 V CB -0.448 31.378 31.823 0.006 0.000 0.648 180 V HN 0.482 nan 8.190 nan 0.000 0.447 181 E N -0.086 120.154 120.200 0.067 0.000 2.051 181 E HA -0.205 4.181 4.350 0.060 0.000 0.192 181 E C 2.253 178.897 176.600 0.072 0.000 0.991 181 E CA 1.355 57.834 56.400 0.133 0.000 0.799 181 E CB -0.205 29.594 29.700 0.165 0.000 0.748 181 E HN 0.487 nan 8.360 nan 0.000 0.449 182 L N 0.308 121.491 121.223 -0.066 0.000 2.093 182 L HA -0.085 4.291 4.340 0.060 0.000 0.208 182 L C 2.599 179.372 176.870 -0.161 0.000 1.085 182 L CA 1.131 55.831 54.840 -0.234 0.000 0.755 182 L CB -0.769 41.037 42.059 -0.422 0.000 0.904 182 L HN 0.252 nan 8.230 nan 0.000 0.435 183 G N -0.092 108.656 108.800 -0.088 0.000 2.418 183 G HA2 -0.195 3.801 3.960 0.060 0.000 0.217 183 G HA3 -0.195 3.801 3.960 0.060 0.000 0.217 183 G C 1.580 176.433 174.900 -0.077 0.000 1.158 183 G CA 0.752 45.812 45.100 -0.068 0.000 0.771 183 G HN 0.476 nan 8.290 nan 0.000 0.545 184 G N 0.321 109.095 108.800 -0.043 0.000 2.418 184 G HA2 -0.136 3.860 3.960 0.060 0.000 0.217 184 G HA3 -0.136 3.860 3.960 0.060 0.000 0.217 184 G C 1.774 176.503 174.900 -0.283 0.000 1.158 184 G CA 1.219 46.227 45.100 -0.153 0.000 0.771 184 G HN 0.323 nan 8.290 nan 0.000 0.545 185 V N 0.989 120.923 119.914 0.033 0.000 2.307 185 V HA -0.102 4.054 4.120 0.060 0.000 0.245 185 V C 2.775 178.904 176.094 0.060 0.000 1.045 185 V CA 1.478 63.858 62.300 0.133 0.000 1.024 185 V CB -0.323 31.640 31.823 0.233 0.000 0.651 185 V HN 0.380 nan 8.190 nan 0.000 0.449 186 I N 0.481 121.063 120.570 0.022 0.000 2.315 186 I HA -0.218 3.988 4.170 0.060 0.000 0.248 186 I C 2.379 178.492 176.117 -0.007 0.000 1.117 186 I CA 1.835 63.173 61.300 0.063 0.000 1.404 186 I CB -0.478 37.541 38.000 0.033 0.000 1.071 186 I HN 0.391 nan 8.210 nan 0.000 0.419 187 N N 1.192 119.843 118.700 -0.083 0.000 2.120 187 N HA -0.147 4.629 4.740 0.060 0.000 0.188 187 N C 1.922 177.352 175.510 -0.134 0.000 1.024 187 N CA 1.709 54.687 53.050 -0.120 0.000 0.852 187 N CB -0.314 38.076 38.487 -0.162 0.000 1.003 187 N HN 0.274 nan 8.380 nan 0.000 0.424 188 G N -0.028 108.663 108.800 -0.182 0.000 2.448 188 G HA2 -0.127 3.868 3.960 0.060 0.000 0.219 188 G HA3 -0.127 3.868 3.960 0.060 0.000 0.219 188 G C 1.296 176.147 174.900 -0.082 0.000 1.127 188 G CA 0.430 45.444 45.100 -0.143 0.000 0.766 188 G HN 0.337 nan 8.290 nan 0.000 0.552 189 L N -0.013 121.191 121.223 -0.031 0.000 2.599 189 L HA 0.266 4.641 4.340 0.060 0.000 0.230 189 L C 2.021 178.863 176.870 -0.048 0.000 1.141 189 L CA 0.566 55.390 54.840 -0.027 0.000 0.877 189 L CB 0.204 42.358 42.059 0.159 0.000 1.009 189 L HN 0.402 nan 8.230 nan 0.000 0.447 190 G N -0.617 108.143 108.800 -0.067 0.000 2.192 190 G HA2 -0.191 3.804 3.960 0.060 0.000 0.193 190 G HA3 -0.191 3.804 3.960 0.060 0.000 0.193 190 G C 0.364 175.231 174.900 -0.055 0.000 0.999 190 G CA -0.164 44.881 45.100 -0.092 0.000 0.659 190 G HN 0.412 nan 8.290 nan 0.000 0.503 191 A N 0.624 123.429 122.820 -0.026 0.000 2.386 191 A HA 0.599 4.955 4.320 0.060 0.000 0.248 191 A C 0.603 178.157 177.584 -0.051 0.000 1.082 191 A CA -0.011 52.009 52.037 -0.027 0.000 0.789 191 A CB 0.391 19.387 19.000 -0.007 0.000 1.025 191 A HN 0.176 nan 8.150 nan 0.000 0.490 192 K N 2.164 122.536 120.400 -0.047 0.000 2.363 192 K HA 0.237 4.592 4.320 0.060 0.000 0.289 192 K C -0.522 176.019 176.600 -0.097 0.000 1.063 192 K CA 0.469 56.708 56.287 -0.080 0.000 0.967 192 K CB 0.208 32.685 32.500 -0.038 0.000 0.987 192 K HN 0.664 nan 8.250 nan 0.000 0.473 193 T N 3.552 117.996 114.554 -0.183 0.000 2.824 193 T HA 0.328 4.714 4.350 0.060 0.000 0.282 193 T C -0.422 174.112 174.700 -0.277 0.000 0.993 193 T CA -0.718 61.297 62.100 -0.140 0.000 0.967 193 T CB 1.179 69.991 68.868 -0.093 0.000 0.960 193 T HN 0.377 nan 8.240 nan 0.000 0.441 194 H N 1.934 121.008 119.070 0.006 0.000 2.495 194 H HA 0.554 5.146 4.556 0.059 0.000 0.348 194 H C -1.038 174.252 175.328 -0.063 0.000 1.113 194 H CA -0.800 55.228 56.048 -0.034 0.000 1.195 194 H CB 2.436 32.198 29.762 0.000 0.000 1.521 194 H HN 0.294 nan 8.280 nan 0.000 0.509 195 L N 3.583 124.782 121.223 -0.040 0.000 2.325 195 L HA 0.404 4.780 4.340 0.060 0.000 0.281 195 L C -1.660 175.160 176.870 -0.083 0.000 1.004 195 L CA -0.418 54.422 54.840 0.001 0.000 0.823 195 L CB 0.582 42.634 42.059 -0.011 0.000 1.236 195 L HN 0.334 nan 8.230 nan 0.000 0.415 196 F N 3.461 123.494 119.950 0.138 0.000 2.426 196 F HA 0.555 5.117 4.527 0.059 0.000 0.348 196 F C 0.120 175.981 175.800 0.102 0.000 1.124 196 F CA -0.516 57.559 58.000 0.126 0.000 1.008 196 F CB 1.662 40.692 39.000 0.051 0.000 1.139 196 F HN 0.481 nan 8.300 nan 0.000 0.452 197 E N 3.443 123.787 120.200 0.239 0.000 2.171 197 E HA 0.333 4.719 4.350 0.060 0.000 0.271 197 E C 0.330 177.011 176.600 0.134 0.000 0.916 197 E CA -0.685 55.827 56.400 0.186 0.000 0.774 197 E CB 1.504 31.305 29.700 0.169 0.000 1.128 197 E HN 0.658 nan 8.360 nan 0.000 0.403 198 M N 2.325 121.934 119.600 0.015 0.000 2.419 198 M HA 0.280 4.796 4.480 0.060 0.000 0.264 198 M C -0.493 175.663 176.300 -0.240 0.000 1.082 198 M CA 0.691 55.893 55.300 -0.163 0.000 1.119 198 M CB 0.032 32.428 32.600 -0.339 0.000 1.398 198 M HN 0.225 nan 8.290 nan 0.000 0.453 199 F N 2.040 122.038 119.950 0.079 0.000 2.321 199 F HA 0.224 4.787 4.527 0.059 0.000 0.318 199 F C 1.614 177.450 175.800 0.060 0.000 1.129 199 F CA -0.624 57.415 58.000 0.064 0.000 1.074 199 F CB 0.053 39.090 39.000 0.061 0.000 1.432 199 F HN 0.156 nan 8.300 nan 0.000 0.502 200 D N -0.376 120.184 120.400 0.267 0.000 2.349 200 D HA 0.207 4.883 4.640 0.060 0.000 0.215 200 D C -0.143 176.234 176.300 0.128 0.000 1.016 200 D CA 0.467 54.559 54.000 0.153 0.000 0.870 200 D CB 0.004 40.874 40.800 0.116 0.000 0.917 200 D HN 0.401 nan 8.370 nan 0.000 0.524 201 A N 1.003 123.916 122.820 0.154 0.000 2.488 201 A HA 0.562 4.918 4.320 0.060 0.000 0.298 201 A C -2.912 174.733 177.584 0.102 0.000 1.044 201 A CA -1.451 50.642 52.037 0.093 0.000 0.693 201 A CB 1.855 20.887 19.000 0.053 0.000 1.272 201 A HN -0.098 nan 8.150 nan 0.000 0.402 202 P HA 0.226 nan 4.420 nan 0.000 0.269 202 P C 0.199 177.494 177.300 -0.008 0.000 1.209 202 P CA 0.497 63.624 63.100 0.046 0.000 0.776 202 P CB 0.445 32.151 31.700 0.011 0.000 0.876 203 L N 0.698 121.907 121.223 -0.024 0.000 3.795 203 L HA -0.178 4.198 4.340 0.060 0.000 0.489 203 L C -0.885 176.012 176.870 0.046 0.000 1.259 203 L CA -0.314 54.486 54.840 -0.067 0.000 0.765 203 L CB -1.491 40.317 42.059 -0.420 0.000 1.519 203 L HN 0.424 nan 8.230 nan 0.000 0.842 204 P HA -0.127 nan 4.420 nan 0.000 0.223 204 P C 1.359 178.642 177.300 -0.029 0.000 1.151 204 P CA 1.597 64.646 63.100 -0.085 0.000 0.787 204 P CB 0.197 31.710 31.700 -0.311 0.000 0.788 205 S N -2.222 113.501 115.700 0.039 0.000 2.562 205 S HA 0.064 4.570 4.470 0.060 0.000 0.221 205 S C 0.630 175.256 174.600 0.044 0.000 0.975 205 S CA -0.334 57.875 58.200 0.016 0.000 0.918 205 S CB -0.925 62.262 63.200 -0.021 0.000 0.772 205 S HN -0.133 nan 8.310 nan 0.000 0.531 206 F N 2.888 122.802 119.950 -0.061 0.000 2.378 206 F HA 0.348 4.910 4.527 0.059 0.000 0.319 206 F C 1.000 176.742 175.800 -0.096 0.000 1.155 206 F CA -1.746 56.220 58.000 -0.057 0.000 1.157 206 F CB 0.212 39.196 39.000 -0.027 0.000 1.252 206 F HN 0.059 nan 8.300 nan 0.000 0.550 207 D N 3.311 123.713 120.400 0.003 0.000 2.533 207 D HA -0.046 4.629 4.640 0.060 0.000 0.236 207 D C -1.557 174.731 176.300 -0.019 0.000 1.137 207 D CA -0.849 53.078 54.000 -0.122 0.000 0.867 207 D CB 1.291 41.867 40.800 -0.373 0.000 1.170 207 D HN 0.153 nan 8.370 nan 0.000 0.474 208 P HA -0.196 nan 4.420 nan 0.000 0.219 208 P C 1.701 179.004 177.300 0.004 0.000 1.146 208 P CA 0.889 63.988 63.100 -0.002 0.000 0.808 208 P CB 0.008 31.703 31.700 -0.008 0.000 0.779 209 M N -0.863 118.738 119.600 0.002 0.000 2.149 209 M HA -0.162 4.353 4.480 0.060 0.000 0.261 209 M C 1.999 178.312 176.300 0.021 0.000 1.064 209 M CA 1.840 57.149 55.300 0.015 0.000 1.102 209 M CB -0.467 32.151 32.600 0.029 0.000 1.369 209 M HN -0.168 nan 8.290 nan 0.000 0.408 210 I N -0.579 120.012 120.570 0.034 0.000 2.163 210 I HA -0.261 3.945 4.170 0.060 0.000 0.240 210 I C 2.327 178.439 176.117 -0.008 0.000 1.081 210 I CA 1.285 62.603 61.300 0.030 0.000 1.353 210 I CB -0.394 37.659 38.000 0.089 0.000 1.054 210 I HN 0.280 nan 8.210 nan 0.000 0.407 211 S N 0.431 116.128 115.700 -0.004 0.000 2.370 211 S HA -0.220 4.286 4.470 0.060 0.000 0.226 211 S C 1.838 176.431 174.600 -0.011 0.000 1.033 211 S CA 1.456 59.645 58.200 -0.019 0.000 1.011 211 S CB -0.390 62.809 63.200 -0.001 0.000 0.852 211 S HN 0.454 nan 8.310 nan 0.000 0.457 212 E N 0.685 120.884 120.200 -0.002 0.000 2.077 212 E HA -0.110 4.276 4.350 0.060 0.000 0.193 212 E C 2.143 178.741 176.600 -0.005 0.000 0.989 212 E CA 1.568 57.967 56.400 -0.001 0.000 0.800 212 E CB -0.320 29.381 29.700 0.003 0.000 0.746 212 E HN 0.416 nan 8.360 nan 0.000 0.452 213 T N 1.269 115.819 114.554 -0.006 0.000 2.821 213 T HA -0.099 4.287 4.350 0.060 0.000 0.267 213 T C 1.746 176.439 174.700 -0.012 0.000 1.046 213 T CA 0.504 62.599 62.100 -0.010 0.000 1.139 213 T CB -0.125 68.735 68.868 -0.014 0.000 0.871 213 T HN -0.005 nan 8.240 nan 0.000 0.454 214 L N 1.306 122.518 121.223 -0.019 0.000 2.046 214 L HA -0.002 4.374 4.340 0.060 0.000 0.208 214 L C 2.457 179.317 176.870 -0.016 0.000 1.077 214 L CA 1.325 56.152 54.840 -0.021 0.000 0.747 214 L CB -0.767 41.267 42.059 -0.041 0.000 0.896 214 L HN 0.070 nan 8.230 nan 0.000 0.432 215 V N -0.361 119.543 119.914 -0.016 0.000 2.332 215 V HA -0.327 3.829 4.120 0.060 0.000 0.248 215 V C 2.475 178.559 176.094 -0.017 0.000 1.055 215 V CA 2.044 64.333 62.300 -0.018 0.000 1.038 215 V CB -0.556 31.260 31.823 -0.012 0.000 0.651 215 V HN 0.507 nan 8.190 nan 0.000 0.450 216 E N -0.068 120.126 120.200 -0.009 0.000 2.058 216 E HA -0.209 4.176 4.350 0.060 0.000 0.194 216 E C 2.266 178.868 176.600 0.003 0.000 0.997 216 E CA 1.832 58.230 56.400 -0.004 0.000 0.801 216 E CB -0.320 29.381 29.700 0.001 0.000 0.746 216 E HN 0.616 nan 8.360 nan 0.000 0.450 217 V N -0.853 119.067 119.914 0.009 0.000 2.719 217 V HA -0.157 3.999 4.120 0.060 0.000 0.252 217 V C 1.974 178.074 176.094 0.011 0.000 1.065 217 V CA 1.269 63.585 62.300 0.026 0.000 1.086 217 V CB -0.318 31.534 31.823 0.047 0.000 0.700 217 V HN 0.207 nan 8.190 nan 0.000 0.467 218 M N 0.919 120.513 119.600 -0.010 0.000 2.159 218 M HA -0.097 4.418 4.480 0.060 0.000 0.263 218 M C 2.077 178.349 176.300 -0.047 0.000 1.063 218 M CA 2.063 57.342 55.300 -0.035 0.000 1.110 218 M CB -0.620 31.950 32.600 -0.051 0.000 1.374 218 M HN 0.417 nan 8.290 nan 0.000 0.411 219 N N 0.689 119.366 118.700 -0.040 0.000 2.244 219 N HA -0.055 4.721 4.740 0.060 0.000 0.183 219 N C 1.611 177.105 175.510 -0.026 0.000 1.016 219 N CA 1.560 54.584 53.050 -0.043 0.000 0.866 219 N CB -0.322 38.144 38.487 -0.035 0.000 0.980 219 N HN 0.334 nan 8.380 nan 0.000 0.430 220 A N 0.488 123.305 122.820 -0.005 0.000 1.975 220 A HA 0.039 4.394 4.320 0.060 0.000 0.215 220 A C 1.600 179.196 177.584 0.021 0.000 1.170 220 A CA 0.968 53.013 52.037 0.015 0.000 0.656 220 A CB 0.056 19.078 19.000 0.036 0.000 0.821 220 A HN 0.254 nan 8.150 nan 0.000 0.449 221 E N -1.661 118.543 120.200 0.007 0.000 2.601 221 E HA 0.388 4.774 4.350 0.060 0.000 0.219 221 E C 0.502 177.074 176.600 -0.047 0.000 0.964 221 E CA 0.109 56.507 56.400 -0.002 0.000 1.050 221 E CB 0.820 30.534 29.700 0.023 0.000 1.068 221 E HN 0.659 nan 8.360 nan 0.000 0.496 222 G N 3.192 111.954 108.800 -0.064 0.000 2.781 222 G HA2 -0.175 3.821 3.960 0.060 0.000 0.683 222 G HA3 -0.175 3.821 3.960 0.060 0.000 0.683 222 G C -2.812 172.027 174.900 -0.101 0.000 1.390 222 G CA -0.832 44.208 45.100 -0.100 0.000 0.850 222 G HN -0.066 nan 8.290 nan 0.000 0.557 223 P HA 0.162 nan 4.420 nan 0.000 0.272 223 P C -0.270 176.930 177.300 -0.166 0.000 1.240 223 P CA -0.166 62.848 63.100 -0.143 0.000 0.791 223 P CB 0.671 32.300 31.700 -0.117 0.000 0.978 224 Q N 1.063 120.724 119.800 -0.232 0.000 2.286 224 Q HA 0.153 4.529 4.340 0.060 0.000 0.265 224 Q C -0.598 175.199 176.000 -0.339 0.000 1.080 224 Q CA -0.500 55.137 55.803 -0.276 0.000 0.906 224 Q CB 0.038 28.599 28.738 -0.295 0.000 1.227 224 Q HN 0.306 nan 8.270 nan 0.000 0.409 225 L N 5.859 126.880 121.223 -0.336 0.000 2.349 225 L HA 0.224 4.600 4.340 0.060 0.000 0.275 225 L C -1.059 175.519 176.870 -0.486 0.000 1.115 225 L CA 0.228 54.893 54.840 -0.292 0.000 0.820 225 L CB 0.789 42.757 42.059 -0.152 0.000 1.135 225 L HN 0.606 nan 8.230 nan 0.000 0.445 226 H N 3.581 122.519 119.070 -0.220 0.000 2.906 226 H HA 0.354 4.945 4.556 0.059 0.000 0.324 226 H C -0.445 174.874 175.328 -0.016 0.000 0.973 226 H CA -0.495 55.464 56.048 -0.149 0.000 1.321 226 H CB 1.183 30.769 29.762 -0.294 0.000 1.535 226 H HN 0.700 nan 8.280 nan 0.000 0.518 227 T N -0.374 114.248 114.554 0.112 0.000 2.897 227 T HA 0.135 4.520 4.350 0.060 0.000 0.278 227 T C 0.738 175.514 174.700 0.127 0.000 0.981 227 T CA -0.935 61.237 62.100 0.120 0.000 0.973 227 T CB 0.868 69.788 68.868 0.088 0.000 1.092 227 T HN 0.583 nan 8.240 nan 0.000 0.543 228 N N -0.193 118.570 118.700 0.105 0.000 2.727 228 N HA -0.144 4.632 4.740 0.060 0.000 0.249 228 N C -0.459 175.100 175.510 0.081 0.000 1.048 228 N CA 0.873 53.967 53.050 0.073 0.000 0.714 228 N CB -1.504 37.024 38.487 0.069 0.000 0.959 228 N HN 1.083 nan 8.380 nan 0.000 0.544 229 A N 0.597 123.484 122.820 0.112 0.000 2.267 229 A HA 0.616 4.972 4.320 0.060 0.000 0.315 229 A C 0.153 177.777 177.584 0.067 0.000 1.297 229 A CA -0.522 51.603 52.037 0.147 0.000 0.865 229 A CB 0.755 19.966 19.000 0.352 0.000 1.165 229 A HN 0.197 nan 8.150 nan 0.000 0.513 230 I N 4.894 125.475 120.570 0.017 0.000 2.355 230 I HA 0.322 4.528 4.170 0.060 0.000 0.288 230 I C -2.295 173.811 176.117 -0.019 0.000 0.999 230 I CA -2.587 58.703 61.300 -0.015 0.000 1.163 230 I CB 1.373 39.353 38.000 -0.033 0.000 1.316 230 I HN 0.407 nan 8.210 nan 0.000 0.454 231 P HA 0.140 nan 4.420 nan 0.000 0.271 231 P C 0.062 177.356 177.300 -0.011 0.000 1.216 231 P CA -0.163 62.936 63.100 -0.002 0.000 0.771 231 P CB 1.854 33.630 31.700 0.126 0.000 0.864 232 K N 2.076 122.468 120.400 -0.014 0.000 2.306 232 K HA 0.369 4.725 4.320 0.060 0.000 0.200 232 K C 0.201 176.802 176.600 0.001 0.000 1.083 232 K CA 0.342 56.620 56.287 -0.014 0.000 0.959 232 K CB 0.592 33.081 32.500 -0.018 0.000 0.994 232 K HN 0.604 nan 8.250 nan 0.000 0.492 233 A N 0.124 122.957 122.820 0.022 0.000 2.586 233 A HA 0.528 4.884 4.320 0.060 0.000 0.291 233 A C -1.792 175.840 177.584 0.080 0.000 1.062 233 A CA -0.704 51.363 52.037 0.050 0.000 0.666 233 A CB 1.764 20.784 19.000 0.033 0.000 1.281 233 A HN -0.082 nan 8.150 nan 0.000 0.421 234 V N 0.752 120.750 119.914 0.140 0.000 2.531 234 V HA 0.558 4.714 4.120 0.060 0.000 0.301 234 V C -0.537 175.685 176.094 0.213 0.000 1.034 234 V CA -0.609 61.795 62.300 0.173 0.000 0.865 234 V CB 1.522 33.530 31.823 0.307 0.000 0.995 234 V HN 0.765 nan 8.190 nan 0.000 0.424 235 V N 4.567 124.528 119.914 0.079 0.000 2.427 235 V HA 0.427 4.582 4.120 0.060 0.000 0.286 235 V C 0.149 176.134 176.094 -0.180 0.000 1.034 235 V CA -0.768 61.541 62.300 0.014 0.000 0.893 235 V CB 1.765 33.581 31.823 -0.012 0.000 0.982 235 V HN 0.850 nan 8.190 nan 0.000 0.452 236 K N 4.221 124.373 120.400 -0.413 0.000 2.201 236 K HA 0.393 4.749 4.320 0.060 0.000 0.278 236 K C -0.157 176.284 176.600 -0.265 0.000 1.027 236 K CA -0.327 55.625 56.287 -0.560 0.000 0.909 236 K CB 0.666 32.606 32.500 -0.932 0.000 1.062 236 K HN 0.791 nan 8.250 nan 0.000 0.465 237 N N 0.778 119.363 118.700 -0.191 0.000 2.495 237 N HA 0.063 4.839 4.740 0.060 0.000 0.280 237 N C 0.976 176.425 175.510 -0.101 0.000 1.168 237 N CA -0.468 52.512 53.050 -0.117 0.000 0.978 237 N CB 1.356 39.788 38.487 -0.091 0.000 1.191 237 N HN 0.619 nan 8.380 nan 0.000 0.497 238 T N -2.079 112.433 114.554 -0.070 0.000 2.737 238 T HA -0.255 4.131 4.350 0.060 0.000 0.269 238 T C 1.210 175.879 174.700 -0.052 0.000 1.040 238 T CA 1.601 63.669 62.100 -0.054 0.000 1.142 238 T CB -0.411 68.433 68.868 -0.039 0.000 0.861 238 T HN 0.721 nan 8.240 nan 0.000 0.456 239 D N 1.480 121.849 120.400 -0.052 0.000 2.378 239 D HA 0.164 4.840 4.640 0.060 0.000 0.227 239 D C 1.724 177.991 176.300 -0.055 0.000 1.012 239 D CA 0.921 54.893 54.000 -0.047 0.000 0.905 239 D CB -0.746 40.029 40.800 -0.041 0.000 0.895 239 D HN 0.691 nan 8.370 nan 0.000 0.532 240 G N -0.036 108.720 108.800 -0.074 0.000 2.259 240 G HA2 -0.273 3.723 3.960 0.060 0.000 0.217 240 G HA3 -0.273 3.723 3.960 0.060 0.000 0.217 240 G C 0.489 175.327 174.900 -0.103 0.000 1.001 240 G CA 0.345 45.394 45.100 -0.085 0.000 0.627 240 G HN 0.825 nan 8.290 nan 0.000 0.501 241 S N 0.495 116.140 115.700 -0.092 0.000 2.596 241 S HA 0.695 5.200 4.470 0.060 0.000 0.260 241 S C 0.241 174.763 174.600 -0.130 0.000 1.336 241 S CA -0.159 57.985 58.200 -0.093 0.000 0.993 241 S CB 1.259 64.418 63.200 -0.069 0.000 0.923 241 S HN 0.848 nan 8.310 nan 0.000 0.567 242 L N 0.747 121.898 121.223 -0.120 0.000 2.346 242 L HA 0.512 4.888 4.340 0.060 0.000 0.274 242 L C -0.319 176.487 176.870 -0.107 0.000 1.007 242 L CA -0.665 54.093 54.840 -0.137 0.000 0.818 242 L CB 2.204 44.194 42.059 -0.115 0.000 1.284 242 L HN 0.677 nan 8.230 nan 0.000 0.424 243 T N 3.418 117.913 114.554 -0.098 0.000 2.791 243 T HA 0.398 4.784 4.350 0.060 0.000 0.288 243 T C -0.555 174.091 174.700 -0.090 0.000 0.999 243 T CA -0.369 61.676 62.100 -0.091 0.000 0.952 243 T CB 1.391 70.216 68.868 -0.072 0.000 0.938 243 T HN 0.233 nan 8.240 nan 0.000 0.444 244 L N 4.243 125.379 121.223 -0.146 0.000 2.319 244 L HA 0.445 4.821 4.340 0.060 0.000 0.280 244 L C -0.091 176.670 176.870 -0.181 0.000 1.099 244 L CA 0.205 54.928 54.840 -0.195 0.000 0.828 244 L CB 0.263 42.088 42.059 -0.390 0.000 1.150 244 L HN 0.574 nan 8.230 nan 0.000 0.442 245 E N 5.713 125.842 120.200 -0.118 0.000 2.187 245 E HA 0.477 4.863 4.350 0.060 0.000 0.268 245 E C -1.156 175.389 176.600 -0.091 0.000 0.896 245 E CA -0.668 55.679 56.400 -0.088 0.000 0.766 245 E CB 1.986 31.661 29.700 -0.041 0.000 1.142 245 E HN 0.564 nan 8.360 nan 0.000 0.408 246 L N 2.131 123.303 121.223 -0.085 0.000 2.334 246 L HA 0.268 4.643 4.340 0.060 0.000 0.270 246 L C 1.398 178.251 176.870 -0.028 0.000 1.018 246 L CA -0.516 54.285 54.840 -0.065 0.000 0.811 246 L CB 1.242 43.272 42.059 -0.048 0.000 1.271 246 L HN 0.595 nan 8.230 nan 0.000 0.443 247 E N 1.092 121.281 120.200 -0.019 0.000 2.058 247 E HA -0.254 4.132 4.350 0.060 0.000 0.194 247 E C 1.256 177.855 176.600 -0.002 0.000 0.997 247 E CA 2.007 58.401 56.400 -0.011 0.000 0.801 247 E CB 0.087 29.780 29.700 -0.011 0.000 0.746 247 E HN 0.805 nan 8.360 nan 0.000 0.450 248 D N -2.022 118.382 120.400 0.007 0.000 2.378 248 D HA 0.004 4.680 4.640 0.060 0.000 0.222 248 D C 1.296 177.605 176.300 0.015 0.000 0.980 248 D CA 1.025 55.035 54.000 0.016 0.000 0.907 248 D CB 0.174 40.992 40.800 0.030 0.000 0.899 248 D HN 0.312 nan 8.370 nan 0.000 0.527 249 G N -0.561 108.243 108.800 0.007 0.000 2.278 249 G HA2 -0.275 3.721 3.960 0.060 0.000 0.210 249 G HA3 -0.275 3.721 3.960 0.060 0.000 0.210 249 G C 0.416 175.319 174.900 0.005 0.000 1.000 249 G CA -0.244 44.859 45.100 0.005 0.000 0.635 249 G HN 0.419 nan 8.290 nan 0.000 0.495 250 R N 1.169 121.678 120.500 0.016 0.000 2.738 250 R HA 0.558 4.934 4.340 0.060 0.000 0.268 250 R C 0.461 176.747 176.300 -0.022 0.000 1.062 250 R CA 0.965 57.076 56.100 0.019 0.000 1.158 250 R CB 0.725 31.063 30.300 0.063 0.000 1.046 250 R HN 0.556 nan 8.270 nan 0.000 0.493 251 S N -0.046 115.636 115.700 -0.031 0.000 2.579 251 S HA 0.606 5.112 4.470 0.060 0.000 0.272 251 S C -1.359 173.191 174.600 -0.083 0.000 1.141 251 S CA -1.076 57.080 58.200 -0.073 0.000 0.843 251 S CB 2.403 65.570 63.200 -0.054 0.000 1.122 251 S HN 0.503 nan 8.310 nan 0.000 0.468 252 E N 0.190 120.311 120.200 -0.131 0.000 2.304 252 E HA 0.558 4.944 4.350 0.060 0.000 0.277 252 E C -1.618 174.901 176.600 -0.134 0.000 0.898 252 E CA -0.223 56.090 56.400 -0.144 0.000 0.764 252 E CB 2.118 31.715 29.700 -0.172 0.000 1.216 252 E HN 0.672 nan 8.360 nan 0.000 0.419 253 T N 2.996 117.492 114.554 -0.097 0.000 2.767 253 T HA 0.637 5.023 4.350 0.060 0.000 0.284 253 T C -0.505 174.166 174.700 -0.049 0.000 0.973 253 T CA -0.469 61.588 62.100 -0.072 0.000 0.996 253 T CB 0.636 69.474 68.868 -0.050 0.000 0.927 253 T HN 0.414 nan 8.240 nan 0.000 0.456 254 V N 0.395 120.279 119.914 -0.050 0.000 3.181 254 V HA 0.596 4.752 4.120 0.060 0.000 0.308 254 V C -0.262 175.809 176.094 -0.038 0.000 1.214 254 V CA -0.925 61.364 62.300 -0.018 0.000 1.053 254 V CB 2.283 34.104 31.823 -0.002 0.000 1.069 254 V HN 0.617 nan 8.190 nan 0.000 0.441 255 D N -0.361 120.022 120.400 -0.028 0.000 2.301 255 D HA 0.179 4.854 4.640 0.060 0.000 0.206 255 D C 0.265 176.536 176.300 -0.049 0.000 0.979 255 D CA 1.208 55.182 54.000 -0.044 0.000 0.874 255 D CB 1.111 41.885 40.800 -0.043 0.000 0.968 255 D HN 0.660 nan 8.370 nan 0.000 0.510 256 C N 1.209 120.483 119.300 -0.043 0.000 2.686 256 C HA 0.640 5.136 4.460 0.060 0.000 0.318 256 C C -1.840 173.105 174.990 -0.075 0.000 1.160 256 C CA -0.855 58.135 59.018 -0.047 0.000 1.396 256 C CB 0.782 28.505 27.740 -0.027 0.000 1.924 256 C HN 0.142 nan 8.230 nan 0.000 0.471 257 L N 6.897 128.036 121.223 -0.139 0.000 2.381 257 L HA 0.777 5.153 4.340 0.060 0.000 0.274 257 L C -1.093 175.560 176.870 -0.361 0.000 0.988 257 L CA -0.388 54.286 54.840 -0.277 0.000 0.824 257 L CB 1.357 43.179 42.059 -0.396 0.000 1.263 257 L HN 0.687 nan 8.230 nan 0.000 0.410 258 I N 4.546 124.929 120.570 -0.313 0.000 2.389 258 I HA 0.282 4.488 4.170 0.060 0.000 0.288 258 I C -1.031 174.946 176.117 -0.234 0.000 0.999 258 I CA -0.431 60.743 61.300 -0.209 0.000 1.129 258 I CB 1.260 39.219 38.000 -0.069 0.000 1.288 258 I HN 0.629 nan 8.210 nan 0.000 0.444 259 W N 5.663 127.000 121.300 0.063 0.000 2.345 259 W HA 0.504 5.199 4.660 0.059 0.000 0.308 259 W C 0.440 176.964 176.519 0.008 0.000 1.273 259 W CA -0.500 56.870 57.345 0.041 0.000 1.243 259 W CB 1.013 30.515 29.460 0.069 0.000 1.260 259 W HN 0.542 nan 8.180 nan 0.000 0.509 260 A N 4.711 127.673 122.820 0.237 0.000 3.234 260 A HA 0.236 4.592 4.320 0.060 0.000 0.247 260 A C 0.524 178.175 177.584 0.112 0.000 0.938 260 A CA -0.437 51.669 52.037 0.114 0.000 1.039 260 A CB -0.747 18.279 19.000 0.043 0.000 1.197 260 A HN 0.780 nan 8.150 nan 0.000 0.498 261 I N -3.872 116.774 120.570 0.127 0.000 3.603 261 I HA 0.590 4.796 4.170 0.060 0.000 0.297 261 I C 0.815 176.974 176.117 0.070 0.000 1.269 261 I CA 0.473 61.833 61.300 0.100 0.000 1.361 261 I CB 0.388 38.431 38.000 0.070 0.000 1.063 261 I HN 0.426 nan 8.210 nan 0.000 0.448 262 G N 0.647 109.476 108.800 0.047 0.000 2.356 262 G HA2 0.365 4.361 3.960 0.060 0.000 0.300 262 G HA3 0.365 4.361 3.960 0.060 0.000 0.300 262 G C -1.492 173.427 174.900 0.032 0.000 1.331 262 G CA -1.112 44.022 45.100 0.057 0.000 0.905 262 G HN 0.168 nan 8.290 nan 0.000 0.587 263 R N -0.330 120.210 120.500 0.066 0.000 2.837 263 R HA 0.650 5.026 4.340 0.060 0.000 0.271 263 R C -0.694 175.655 176.300 0.081 0.000 0.993 263 R CA -0.885 55.252 56.100 0.063 0.000 0.931 263 R CB 2.432 32.791 30.300 0.098 0.000 1.206 263 R HN 0.813 nan 8.270 nan 0.000 0.474 264 E N 1.412 121.642 120.200 0.050 0.000 2.369 264 E HA 0.517 4.902 4.350 0.060 0.000 0.270 264 E C -2.762 173.843 176.600 0.008 0.000 0.909 264 E CA -2.345 54.057 56.400 0.003 0.000 0.775 264 E CB 2.606 32.283 29.700 -0.038 0.000 1.270 264 E HN 0.190 nan 8.360 nan 0.000 0.445 265 P HA 0.121 nan 4.420 nan 0.000 0.279 265 P C -0.714 176.588 177.300 0.003 0.000 1.239 265 P CA -0.360 62.733 63.100 -0.012 0.000 0.789 265 P CB 1.234 32.859 31.700 -0.125 0.000 0.933 266 A N 3.341 126.195 122.820 0.057 0.000 3.157 266 A HA 0.209 4.565 4.320 0.060 0.000 0.276 266 A C 0.583 178.213 177.584 0.077 0.000 1.524 266 A CA -0.368 51.714 52.037 0.075 0.000 1.236 266 A CB -1.145 17.916 19.000 0.102 0.000 1.173 266 A HN 0.414 nan 8.150 nan 0.000 0.595 267 N N 0.527 119.257 118.700 0.050 0.000 2.184 267 N HA -0.032 4.744 4.740 0.060 0.000 0.206 267 N C 0.519 176.066 175.510 0.062 0.000 1.151 267 N CA 0.611 53.694 53.050 0.055 0.000 0.878 267 N CB 0.562 39.067 38.487 0.029 0.000 1.014 267 N HN 0.759 nan 8.380 nan 0.000 0.512 268 D N -0.311 120.129 120.400 0.068 0.000 2.216 268 D HA -0.005 4.671 4.640 0.060 0.000 0.208 268 D C 0.512 176.871 176.300 0.098 0.000 0.960 268 D CA 0.768 54.805 54.000 0.061 0.000 0.861 268 D CB -0.314 40.508 40.800 0.037 0.000 0.985 268 D HN -0.112 nan 8.370 nan 0.000 0.493 269 N N 0.320 119.118 118.700 0.164 0.000 2.453 269 N HA 0.208 4.984 4.740 0.060 0.000 0.270 269 N C 0.589 176.274 175.510 0.292 0.000 1.195 269 N CA -0.033 53.134 53.050 0.195 0.000 0.902 269 N CB 0.734 39.317 38.487 0.160 0.000 1.186 269 N HN 0.515 nan 8.380 nan 0.000 0.510 270 I N -3.696 117.007 120.570 0.221 0.000 3.947 270 I HA 0.339 4.545 4.170 0.060 0.000 0.327 270 I C 0.110 176.375 176.117 0.247 0.000 1.519 270 I CA -0.367 61.064 61.300 0.218 0.000 1.122 270 I CB 0.055 38.138 38.000 0.138 0.000 1.146 270 I HN -0.226 nan 8.210 nan 0.000 0.442 271 N N 1.882 120.686 118.700 0.174 0.000 2.738 271 N HA -0.199 4.576 4.740 0.060 0.000 0.249 271 N C 0.479 176.041 175.510 0.087 0.000 1.047 271 N CA 0.549 53.679 53.050 0.134 0.000 0.707 271 N CB -1.349 37.230 38.487 0.153 0.000 0.937 271 N HN 0.633 nan 8.380 nan 0.000 0.545 272 L N -0.141 121.097 121.223 0.025 0.000 2.187 272 L HA -0.193 4.183 4.340 0.060 0.000 0.213 272 L C 1.806 178.583 176.870 -0.154 0.000 1.100 272 L CA 1.497 56.250 54.840 -0.146 0.000 0.765 272 L CB -0.198 41.799 42.059 -0.103 0.000 0.904 272 L HN 0.322 nan 8.230 nan 0.000 0.437 273 E N 0.380 120.541 120.200 -0.064 0.000 2.110 273 E HA -0.200 4.186 4.350 0.060 0.000 0.193 273 E C 2.256 178.822 176.600 -0.057 0.000 0.988 273 E CA 1.308 57.677 56.400 -0.051 0.000 0.804 273 E CB -0.354 29.334 29.700 -0.019 0.000 0.745 273 E HN 0.466 nan 8.360 nan 0.000 0.458 274 A N 0.913 123.709 122.820 -0.039 0.000 1.930 274 A HA 0.011 4.367 4.320 0.060 0.000 0.217 274 A C 2.302 179.846 177.584 -0.067 0.000 1.175 274 A CA 1.642 53.665 52.037 -0.022 0.000 0.627 274 A CB -0.582 18.441 19.000 0.038 0.000 0.815 274 A HN 0.285 nan 8.150 nan 0.000 0.443 275 A N -2.067 120.643 122.820 -0.183 0.000 2.123 275 A HA 0.400 4.756 4.320 0.060 0.000 0.214 275 A C 1.869 179.329 177.584 -0.207 0.000 1.152 275 A CA 1.310 53.186 52.037 -0.268 0.000 0.728 275 A CB -0.729 17.827 19.000 -0.741 0.000 0.814 275 A HN 1.874 nan 8.150 nan 0.000 0.464 276 G N -1.465 107.232 108.800 -0.171 0.000 2.132 276 G HA2 -0.179 3.817 3.960 0.060 0.000 0.234 276 G HA3 -0.179 3.817 3.960 0.060 0.000 0.234 276 G C 0.142 174.963 174.900 -0.131 0.000 0.989 276 G CA 0.115 45.142 45.100 -0.120 0.000 0.676 276 G HN 0.739 nan 8.290 nan 0.000 0.522 277 V N 1.702 121.506 119.914 -0.183 0.000 2.555 277 V HA 0.407 4.562 4.120 0.060 0.000 0.286 277 V C 1.006 177.046 176.094 -0.091 0.000 1.044 277 V CA 0.396 62.606 62.300 -0.150 0.000 1.026 277 V CB 1.435 33.130 31.823 -0.213 0.000 0.981 277 V HN 0.605 nan 8.190 nan 0.000 0.480 278 K N 3.534 123.900 120.400 -0.058 0.000 2.172 278 K HA 0.572 4.927 4.320 0.060 0.000 0.276 278 K C -0.102 176.489 176.600 -0.014 0.000 1.013 278 K CA -0.445 55.822 56.287 -0.033 0.000 0.913 278 K CB 1.327 33.813 32.500 -0.023 0.000 1.055 278 K HN 0.719 nan 8.250 nan 0.000 0.461 279 T N 0.070 114.619 114.554 -0.008 0.000 2.948 279 T HA 0.338 4.724 4.350 0.060 0.000 0.285 279 T C -0.053 174.659 174.700 0.019 0.000 1.019 279 T CA -1.025 61.082 62.100 0.011 0.000 1.013 279 T CB 1.012 69.878 68.868 -0.004 0.000 1.117 279 T HN 0.822 nan 8.240 nan 0.000 0.533 280 N N -0.232 118.494 118.700 0.044 0.000 2.604 280 N HA 0.228 5.004 4.740 0.060 0.000 0.297 280 N C 0.873 176.399 175.510 0.026 0.000 1.266 280 N CA -0.661 52.417 53.050 0.046 0.000 0.961 280 N CB 0.170 38.709 38.487 0.088 0.000 1.166 280 N HN 0.725 nan 8.380 nan 0.000 0.601 281 E N -0.497 119.721 120.200 0.030 0.000 2.219 281 E HA -0.171 4.215 4.350 0.060 0.000 0.198 281 E C 0.751 177.350 176.600 -0.001 0.000 0.998 281 E CA 1.510 57.919 56.400 0.014 0.000 0.818 281 E CB -0.240 29.473 29.700 0.022 0.000 0.741 281 E HN 0.460 nan 8.360 nan 0.000 0.477 282 K N -0.498 119.910 120.400 0.014 0.000 2.404 282 K HA 0.182 4.538 4.320 0.060 0.000 0.194 282 K C 1.097 177.533 176.600 -0.275 0.000 1.023 282 K CA 0.674 56.923 56.287 -0.062 0.000 1.094 282 K CB 0.769 33.333 32.500 0.106 0.000 0.841 282 K HN 0.397 nan 8.250 nan 0.000 0.523 283 G N 0.827 109.511 108.800 -0.193 0.000 2.176 283 G HA2 -0.247 3.749 3.960 0.060 0.000 0.232 283 G HA3 -0.247 3.749 3.960 0.060 0.000 0.232 283 G C -0.316 174.435 174.900 -0.248 0.000 0.986 283 G CA -0.307 44.660 45.100 -0.222 0.000 0.643 283 G HN 0.185 nan 8.290 nan 0.000 0.522 284 Y N 0.635 120.944 120.300 0.015 0.000 2.309 284 Y HA 0.585 5.170 4.550 0.058 0.000 0.327 284 Y C 1.539 177.445 175.900 0.010 0.000 1.172 284 Y CA -0.907 57.203 58.100 0.016 0.000 1.280 284 Y CB 0.585 39.052 38.460 0.011 0.000 1.234 284 Y HN 0.148 nan 8.280 nan 0.000 0.512 285 I N 3.514 124.188 120.570 0.174 0.000 2.618 285 I HA 0.004 4.209 4.170 0.060 0.000 0.284 285 I C -0.351 175.822 176.117 0.093 0.000 1.146 285 I CA -0.137 61.223 61.300 0.100 0.000 1.425 285 I CB 0.269 38.322 38.000 0.088 0.000 1.383 285 I HN 0.232 nan 8.210 nan 0.000 0.562 286 V N 7.899 127.846 119.914 0.056 0.000 2.455 286 V HA 0.227 4.383 4.120 0.060 0.000 0.273 286 V C 0.235 176.345 176.094 0.027 0.000 1.045 286 V CA -0.283 62.038 62.300 0.035 0.000 0.976 286 V CB 1.146 32.982 31.823 0.021 0.000 0.993 286 V HN 0.559 nan 8.190 nan 0.000 0.475 287 V N 1.988 121.914 119.914 0.018 0.000 3.001 287 V HA 0.808 4.964 4.120 0.060 0.000 0.314 287 V C -0.453 175.647 176.094 0.011 0.000 1.099 287 V CA -0.965 61.356 62.300 0.035 0.000 0.989 287 V CB 2.132 33.993 31.823 0.063 0.000 1.040 287 V HN 0.765 nan 8.190 nan 0.000 0.434 288 D N 1.526 121.948 120.400 0.037 0.000 2.511 288 D HA 0.177 4.853 4.640 0.060 0.000 0.276 288 D C 1.112 177.391 176.300 -0.035 0.000 1.220 288 D CA -0.204 53.799 54.000 0.006 0.000 1.077 288 D CB 0.671 41.503 40.800 0.053 0.000 1.126 288 D HN 0.760 nan 8.370 nan 0.000 0.583 289 K N -1.107 119.203 120.400 -0.151 0.000 2.211 289 K HA -0.199 4.157 4.320 0.060 0.000 0.204 289 K C 0.639 177.030 176.600 -0.349 0.000 1.047 289 K CA 1.095 57.198 56.287 -0.306 0.000 0.935 289 K CB -0.283 31.886 32.500 -0.551 0.000 0.728 289 K HN 0.441 nan 8.250 nan 0.000 0.452 290 Y N 1.015 121.350 120.300 0.058 0.000 2.493 290 Y HA 0.169 4.754 4.550 0.058 0.000 0.275 290 Y C 0.131 176.106 175.900 0.125 0.000 1.183 290 Y CA -0.294 57.857 58.100 0.085 0.000 1.258 290 Y CB 0.594 39.077 38.460 0.038 0.000 1.108 290 Y HN 0.094 nan 8.280 nan 0.000 0.521 291 Q N -1.228 118.703 119.800 0.219 0.000 2.465 291 Q HA -0.222 4.154 4.340 0.060 0.000 0.248 291 Q C -1.025 175.160 176.000 0.309 0.000 0.819 291 Q CA 0.471 56.414 55.803 0.232 0.000 1.219 291 Q CB -2.356 26.523 28.738 0.235 0.000 1.472 291 Q HN 0.467 nan 8.270 nan 0.000 0.630 292 N N 1.750 120.626 118.700 0.293 0.000 2.520 292 N HA 0.173 4.948 4.740 0.060 0.000 0.273 292 N C 0.890 176.465 175.510 0.109 0.000 1.155 292 N CA 0.777 53.973 53.050 0.243 0.000 0.967 292 N CB 1.000 39.606 38.487 0.198 0.000 1.092 292 N HN 0.395 nan 8.380 nan 0.000 0.457 293 T N -1.025 113.542 114.554 0.022 0.000 2.793 293 T HA 0.059 4.445 4.350 0.060 0.000 0.299 293 T C 1.422 176.109 174.700 -0.021 0.000 1.038 293 T CA -0.507 61.589 62.100 -0.007 0.000 0.948 293 T CB 0.319 69.158 68.868 -0.049 0.000 1.231 293 T HN 0.543 nan 8.240 nan 0.000 0.538 294 N N -0.065 118.615 118.700 -0.032 0.000 2.459 294 N HA -0.049 4.727 4.740 0.060 0.000 0.181 294 N C 0.209 175.689 175.510 -0.049 0.000 1.046 294 N CA 0.372 53.404 53.050 -0.031 0.000 0.904 294 N CB -0.333 38.136 38.487 -0.030 0.000 0.964 294 N HN 0.479 nan 8.380 nan 0.000 0.444 295 I N 2.517 123.039 120.570 -0.080 0.000 2.315 295 I HA 0.157 4.362 4.170 0.060 0.000 0.291 295 I C -0.274 175.772 176.117 -0.119 0.000 1.006 295 I CA -1.098 60.146 61.300 -0.094 0.000 1.265 295 I CB 0.844 38.772 38.000 -0.121 0.000 1.387 295 I HN -0.057 nan 8.210 nan 0.000 0.475 296 E N 4.743 124.893 120.200 -0.083 0.000 2.585 296 E HA 0.317 4.703 4.350 0.060 0.000 0.252 296 E C 1.206 177.734 176.600 -0.120 0.000 0.981 296 E CA 0.712 57.069 56.400 -0.072 0.000 0.943 296 E CB -0.182 29.501 29.700 -0.027 0.000 0.923 296 E HN 0.883 nan 8.360 nan 0.000 0.486 297 G N 2.316 110.998 108.800 -0.197 0.000 2.194 297 G HA2 -0.251 3.745 3.960 0.060 0.000 0.236 297 G HA3 -0.251 3.745 3.960 0.060 0.000 0.236 297 G C 0.140 174.771 174.900 -0.449 0.000 0.987 297 G CA -0.171 44.814 45.100 -0.191 0.000 0.635 297 G HN 0.462 nan 8.290 nan 0.000 0.520 298 I N 0.531 120.713 120.570 -0.647 0.000 2.465 298 I HA 0.646 4.852 4.170 0.060 0.000 0.291 298 I C -0.440 175.277 176.117 -0.667 0.000 1.014 298 I CA -1.300 59.711 61.300 -0.481 0.000 1.093 298 I CB 1.640 39.546 38.000 -0.156 0.000 1.267 298 I HN 0.050 nan 8.210 nan 0.000 0.431 299 Y N 3.807 124.211 120.300 0.173 0.000 2.605 299 Y HA 0.858 5.444 4.550 0.060 0.000 0.343 299 Y C -0.020 175.967 175.900 0.145 0.000 1.036 299 Y CA -1.141 57.053 58.100 0.156 0.000 1.065 299 Y CB 1.937 40.510 38.460 0.187 0.000 1.288 299 Y HN 0.550 nan 8.280 nan 0.000 0.481 300 A N 0.957 123.940 122.820 0.271 0.000 2.486 300 A HA 0.877 5.233 4.320 0.060 0.000 0.300 300 A C -1.442 176.254 177.584 0.185 0.000 1.048 300 A CA -0.653 51.503 52.037 0.198 0.000 0.696 300 A CB 1.340 20.427 19.000 0.144 0.000 1.278 300 A HN 1.155 nan 8.150 nan 0.000 0.405 301 V N -0.813 119.197 119.914 0.159 0.000 3.049 301 V HA 1.024 5.180 4.120 0.060 0.000 0.309 301 V C 0.307 176.476 176.094 0.125 0.000 1.148 301 V CA 0.227 62.616 62.300 0.149 0.000 0.990 301 V CB 0.971 32.880 31.823 0.142 0.000 1.039 301 V HN 2.938 nan 8.190 nan 0.000 0.430 302 G N 2.404 111.281 108.800 0.128 0.000 2.472 302 G HA2 -0.119 3.877 3.960 0.060 0.000 0.205 302 G HA3 -0.119 3.877 3.960 0.060 0.000 0.205 302 G C -0.168 174.797 174.900 0.108 0.000 1.270 302 G CA 0.372 45.539 45.100 0.112 0.000 0.974 302 G HN 0.941 nan 8.290 nan 0.000 0.542 303 D N 0.976 121.444 120.400 0.114 0.000 2.264 303 D HA -0.061 4.614 4.640 0.060 0.000 0.208 303 D C 2.194 178.609 176.300 0.191 0.000 0.966 303 D CA 1.512 55.592 54.000 0.133 0.000 0.864 303 D CB -0.154 40.733 40.800 0.145 0.000 0.933 303 D HN 0.529 nan 8.370 nan 0.000 0.499 304 N N 0.088 118.898 118.700 0.183 0.000 2.521 304 N HA -0.085 4.691 4.740 0.060 0.000 0.188 304 N C 1.020 176.706 175.510 0.293 0.000 1.146 304 N CA 0.892 54.086 53.050 0.240 0.000 0.893 304 N CB -0.539 38.038 38.487 0.151 0.000 0.975 304 N HN 0.166 nan 8.380 nan 0.000 0.451 305 T N -5.509 109.150 114.554 0.175 0.000 3.069 305 T HA 0.392 4.778 4.350 0.060 0.000 0.252 305 T C 1.344 175.973 174.700 -0.118 0.000 1.053 305 T CA 0.227 62.382 62.100 0.092 0.000 0.964 305 T CB -0.165 68.728 68.868 0.042 0.000 1.005 305 T HN 0.292 nan 8.240 nan 0.000 0.532 306 G N 1.261 109.803 108.800 -0.431 0.000 2.179 306 G HA2 -0.062 3.934 3.960 0.060 0.000 0.260 306 G HA3 -0.062 3.934 3.960 0.060 0.000 0.260 306 G C 0.369 174.991 174.900 -0.464 0.000 0.977 306 G CA -0.028 44.447 45.100 -1.042 0.000 0.641 306 G HN 1.147 nan 8.290 nan 0.000 0.533 307 A N -0.528 122.141 122.820 -0.252 0.000 2.272 307 A HA 0.759 5.115 4.320 0.060 0.000 0.275 307 A C 1.135 178.680 177.584 -0.065 0.000 1.096 307 A CA 0.420 52.349 52.037 -0.180 0.000 0.822 307 A CB 0.913 19.838 19.000 -0.124 0.000 1.088 307 A HN 1.707 nan 8.150 nan 0.000 0.495 308 V N 0.499 120.418 119.914 0.008 0.000 2.644 308 V HA 0.006 4.162 4.120 0.060 0.000 0.305 308 V C 0.418 176.556 176.094 0.074 0.000 1.053 308 V CA 0.553 62.879 62.300 0.043 0.000 1.186 308 V CB 0.008 31.866 31.823 0.060 0.000 0.895 308 V HN 0.820 nan 8.190 nan 0.000 0.490 309 E N 7.478 127.731 120.200 0.088 0.000 1.892 309 E HA 0.343 4.729 4.350 0.060 0.000 0.271 309 E C -0.765 175.911 176.600 0.127 0.000 1.146 309 E CA 0.017 56.492 56.400 0.125 0.000 1.096 309 E CB 0.202 30.006 29.700 0.172 0.000 1.155 309 E HN 0.566 nan 8.360 nan 0.000 0.458 310 L N 0.713 121.991 121.223 0.092 0.000 2.431 310 L HA 0.223 4.599 4.340 0.060 0.000 0.266 310 L C 1.336 178.248 176.870 0.070 0.000 0.978 310 L CA -0.532 54.349 54.840 0.068 0.000 0.822 310 L CB 2.091 44.163 42.059 0.022 0.000 1.310 310 L HN 0.193 nan 8.230 nan 0.000 0.409 311 T N 1.526 116.123 114.554 0.071 0.000 2.684 311 T HA -0.088 4.298 4.350 0.060 0.000 0.267 311 T C -1.065 173.661 174.700 0.043 0.000 1.036 311 T CA 1.802 63.939 62.100 0.062 0.000 1.148 311 T CB -0.478 68.430 68.868 0.068 0.000 0.863 311 T HN 0.466 nan 8.240 nan 0.000 0.436 312 P HA 0.010 nan 4.420 nan 0.000 0.222 312 P C 1.437 178.730 177.300 -0.011 0.000 1.147 312 P CA 0.500 63.606 63.100 0.010 0.000 0.790 312 P CB -0.106 31.595 31.700 0.001 0.000 0.780 313 V N 0.038 119.950 119.914 -0.004 0.000 2.323 313 V HA -0.181 3.975 4.120 0.060 0.000 0.244 313 V C 2.446 178.544 176.094 0.007 0.000 1.041 313 V CA 2.113 64.398 62.300 -0.026 0.000 1.025 313 V CB -1.634 30.208 31.823 0.031 0.000 0.656 313 V HN 0.088 nan 8.190 nan 0.000 0.451 314 A N -0.160 122.690 122.820 0.050 0.000 1.902 314 A HA -0.157 4.199 4.320 0.060 0.000 0.217 314 A C 2.397 180.006 177.584 0.041 0.000 1.181 314 A CA 2.079 54.154 52.037 0.063 0.000 0.623 314 A CB -0.681 18.359 19.000 0.066 0.000 0.818 314 A HN 0.317 nan 8.150 nan 0.000 0.443 315 V N -0.274 119.656 119.914 0.027 0.000 2.295 315 V HA -0.239 3.917 4.120 0.060 0.000 0.246 315 V C 3.060 179.161 176.094 0.012 0.000 1.049 315 V CA 2.044 64.358 62.300 0.023 0.000 1.024 315 V CB -1.151 30.687 31.823 0.025 0.000 0.648 315 V HN 0.618 nan 8.190 nan 0.000 0.447 316 A N -0.283 122.527 122.820 -0.017 0.000 1.898 316 A HA -0.033 4.323 4.320 0.060 0.000 0.216 316 A C 2.384 179.942 177.584 -0.043 0.000 1.181 316 A CA 1.881 53.891 52.037 -0.044 0.000 0.620 316 A CB -0.708 18.236 19.000 -0.094 0.000 0.819 316 A HN 0.557 nan 8.150 nan 0.000 0.442 317 A N -0.428 122.368 122.820 -0.039 0.000 1.930 317 A HA 0.161 4.517 4.320 0.060 0.000 0.217 317 A C 2.374 179.988 177.584 0.051 0.000 1.175 317 A CA 1.821 53.861 52.037 0.005 0.000 0.627 317 A CB -1.290 17.755 19.000 0.076 0.000 0.815 317 A HN 0.672 nan 8.150 nan 0.000 0.443 318 G N -0.496 108.341 108.800 0.061 0.000 2.421 318 G HA2 -0.212 3.784 3.960 0.060 0.000 0.216 318 G HA3 -0.212 3.784 3.960 0.060 0.000 0.216 318 G C 1.787 176.735 174.900 0.081 0.000 1.171 318 G CA 0.881 46.032 45.100 0.084 0.000 0.775 318 G HN 0.554 nan 8.290 nan 0.000 0.543 319 R N -0.149 120.386 120.500 0.059 0.000 2.075 319 R HA 0.067 4.443 4.340 0.060 0.000 0.232 319 R C 2.786 179.118 176.300 0.054 0.000 1.126 319 R CA 0.973 57.113 56.100 0.066 0.000 0.963 319 R CB -0.216 30.112 30.300 0.047 0.000 0.858 319 R HN 0.238 nan 8.270 nan 0.000 0.435 320 R N 0.261 120.775 120.500 0.024 0.000 2.148 320 R HA -0.084 4.291 4.340 0.060 0.000 0.227 320 R C 2.166 178.463 176.300 -0.005 0.000 1.103 320 R CA 0.719 56.825 56.100 0.009 0.000 0.983 320 R CB -0.286 30.011 30.300 -0.006 0.000 0.874 320 R HN 0.104 nan 8.270 nan 0.000 0.451 321 L N 0.534 121.753 121.223 -0.007 0.000 2.017 321 L HA -0.113 4.262 4.340 0.060 0.000 0.208 321 L C 1.849 178.590 176.870 -0.215 0.000 1.073 321 L CA 1.873 56.657 54.840 -0.094 0.000 0.745 321 L CB -0.462 41.560 42.059 -0.063 0.000 0.894 321 L HN -0.033 nan 8.230 nan 0.000 0.432 322 S N -0.394 115.255 115.700 -0.084 0.000 2.399 322 S HA -0.128 4.378 4.470 0.060 0.000 0.231 322 S C 1.754 176.341 174.600 -0.021 0.000 1.022 322 S CA 1.017 59.200 58.200 -0.027 0.000 0.983 322 S CB -0.352 62.988 63.200 0.233 0.000 0.803 322 S HN 0.498 nan 8.310 nan 0.000 0.480 323 E N 1.367 121.566 120.200 -0.002 0.000 2.077 323 E HA -0.138 4.248 4.350 0.060 0.000 0.193 323 E C 2.189 178.670 176.600 -0.198 0.000 0.989 323 E CA 0.783 57.139 56.400 -0.072 0.000 0.800 323 E CB -0.277 29.410 29.700 -0.023 0.000 0.746 323 E HN 0.466 nan 8.360 nan 0.000 0.452 324 R N 0.682 121.062 120.500 -0.201 0.000 2.066 324 R HA -0.068 4.308 4.340 0.060 0.000 0.232 324 R C 2.547 178.614 176.300 -0.389 0.000 1.131 324 R CA 0.988 56.947 56.100 -0.235 0.000 0.955 324 R CB -0.193 30.002 30.300 -0.175 0.000 0.851 324 R HN 0.129 nan 8.270 nan 0.000 0.432 325 L N -0.620 120.213 121.223 -0.650 0.000 2.109 325 L HA -0.052 4.324 4.340 0.060 0.000 0.207 325 L C 1.304 177.574 176.870 -1.000 0.000 1.086 325 L CA 0.966 55.175 54.840 -1.053 0.000 0.760 325 L CB -0.077 40.842 42.059 -1.899 0.000 0.910 325 L HN 0.185 nan 8.230 nan 0.000 0.437 326 F N -2.151 117.617 119.950 -0.304 0.000 2.706 326 F HA 0.186 4.750 4.527 0.062 0.000 0.313 326 F C 1.274 176.832 175.800 -0.404 0.000 1.096 326 F CA -0.297 57.542 58.000 -0.267 0.000 1.219 326 F CB -0.101 38.812 39.000 -0.145 0.000 1.051 326 F HN 0.024 nan 8.300 nan 0.000 0.568 327 N N 0.681 119.153 118.700 -0.379 0.000 2.451 327 N HA 0.004 4.780 4.740 0.060 0.000 0.271 327 N C -0.564 174.769 175.510 -0.294 0.000 1.410 327 N CA 0.113 52.843 53.050 -0.533 0.000 0.884 327 N CB -0.001 37.880 38.487 -1.008 0.000 1.332 327 N HN -0.045 nan 8.380 nan 0.000 0.498 328 N N 1.646 120.216 118.700 -0.217 0.000 2.686 328 N HA -0.170 4.605 4.740 0.060 0.000 0.261 328 N C -1.098 174.330 175.510 -0.138 0.000 1.001 328 N CA 1.046 54.003 53.050 -0.155 0.000 0.764 328 N CB -0.690 37.731 38.487 -0.109 0.000 0.898 328 N HN 0.551 nan 8.380 nan 0.000 0.544 329 K N 0.614 120.924 120.400 -0.149 0.000 2.562 329 K HA 0.185 4.540 4.320 0.060 0.000 0.206 329 K C -1.544 174.995 176.600 -0.102 0.000 1.033 329 K CA -1.409 54.817 56.287 -0.102 0.000 1.029 329 K CB 1.587 34.036 32.500 -0.085 0.000 1.393 329 K HN 0.033 nan 8.250 nan 0.000 0.539 330 P HA -0.114 nan 4.420 nan 0.000 0.230 330 P C 0.060 177.230 177.300 -0.217 0.000 1.158 330 P CA 1.109 64.105 63.100 -0.174 0.000 0.769 330 P CB 0.406 32.014 31.700 -0.154 0.000 0.807 331 D N -0.995 119.371 120.400 -0.056 0.000 2.398 331 D HA 0.031 4.707 4.640 0.060 0.000 0.210 331 D C 0.354 176.860 176.300 0.344 0.000 1.094 331 D CA -0.210 53.860 54.000 0.117 0.000 0.839 331 D CB 0.020 40.897 40.800 0.128 0.000 0.963 331 D HN -0.036 nan 8.370 nan 0.000 0.506 332 E N 0.705 121.014 120.200 0.182 0.000 2.465 332 E HA 0.146 4.532 4.350 0.060 0.000 0.260 332 E C -0.512 176.280 176.600 0.320 0.000 0.980 332 E CA 0.553 57.057 56.400 0.173 0.000 0.927 332 E CB 0.084 29.809 29.700 0.042 0.000 0.934 332 E HN 0.472 nan 8.360 nan 0.000 0.459 333 H N 1.481 120.604 119.070 0.089 0.000 2.987 333 H HA 0.404 4.996 4.556 0.060 0.000 0.316 333 H C -1.799 173.515 175.328 -0.022 0.000 1.380 333 H CA -1.195 54.886 56.048 0.056 0.000 1.160 333 H CB -0.021 29.733 29.762 -0.012 0.000 1.865 333 H HN 0.425 nan 8.280 nan 0.000 0.521 334 L N 1.847 122.966 121.223 -0.172 0.000 2.305 334 L HA 0.312 4.688 4.340 0.060 0.000 0.281 334 L C -0.366 176.303 176.870 -0.335 0.000 1.085 334 L CA -0.098 54.540 54.840 -0.336 0.000 0.813 334 L CB 0.866 42.655 42.059 -0.450 0.000 1.157 334 L HN 0.772 nan 8.230 nan 0.000 0.436 335 D N 3.275 123.475 120.400 -0.332 0.000 2.339 335 D HA 0.020 4.696 4.640 0.060 0.000 0.256 335 D C -0.092 176.123 176.300 -0.142 0.000 1.214 335 D CA 0.345 54.263 54.000 -0.136 0.000 0.877 335 D CB 0.428 41.156 40.800 -0.120 0.000 1.111 335 D HN 0.486 nan 8.370 nan 0.000 0.478 336 Y N 1.718 122.001 120.300 -0.028 0.000 2.470 336 Y HA 0.079 4.665 4.550 0.060 0.000 0.302 336 Y C 1.082 176.963 175.900 -0.032 0.000 1.194 336 Y CA -0.206 57.877 58.100 -0.030 0.000 1.271 336 Y CB -0.065 38.380 38.460 -0.026 0.000 1.092 336 Y HN 0.250 nan 8.280 nan 0.000 0.513 337 S N -0.952 114.789 115.700 0.069 0.000 2.608 337 S HA 0.304 4.809 4.470 0.060 0.000 0.291 337 S C 0.242 174.842 174.600 -0.000 0.000 1.146 337 S CA -0.779 57.443 58.200 0.037 0.000 1.043 337 S CB 1.075 64.295 63.200 0.033 0.000 1.037 337 S HN 0.386 nan 8.310 nan 0.000 0.520 338 N N -0.230 118.467 118.700 -0.005 0.000 2.758 338 N HA -0.131 4.645 4.740 0.060 0.000 0.248 338 N C -1.041 174.448 175.510 -0.035 0.000 1.076 338 N CA 0.661 53.697 53.050 -0.022 0.000 0.696 338 N CB -1.674 36.800 38.487 -0.022 0.000 0.979 338 N HN 0.775 nan 8.380 nan 0.000 0.550 339 I N 1.747 122.297 120.570 -0.034 0.000 2.416 339 I HA 0.178 4.384 4.170 0.060 0.000 0.288 339 I C -1.468 174.619 176.117 -0.049 0.000 1.051 339 I CA -1.418 59.855 61.300 -0.044 0.000 1.375 339 I CB 0.862 38.843 38.000 -0.032 0.000 1.407 339 I HN -0.077 nan 8.210 nan 0.000 0.516 340 P HA 0.219 nan 4.420 nan 0.000 0.278 340 P C -0.931 176.335 177.300 -0.056 0.000 1.238 340 P CA -0.263 62.807 63.100 -0.050 0.000 0.794 340 P CB 1.123 32.800 31.700 -0.038 0.000 0.955 341 T N 1.180 115.697 114.554 -0.062 0.000 2.886 341 T HA 0.397 4.783 4.350 0.060 0.000 0.292 341 T C -0.510 174.142 174.700 -0.080 0.000 1.012 341 T CA -0.468 61.585 62.100 -0.078 0.000 0.982 341 T CB 1.491 70.308 68.868 -0.085 0.000 1.018 341 T HN 0.120 nan 8.240 nan 0.000 0.451 342 V N 2.973 122.798 119.914 -0.149 0.000 2.604 342 V HA 0.564 4.720 4.120 0.060 0.000 0.305 342 V C -0.467 175.416 176.094 -0.352 0.000 1.043 342 V CA -0.704 61.429 62.300 -0.279 0.000 0.888 342 V CB 2.076 33.636 31.823 -0.438 0.000 0.995 342 V HN 0.749 nan 8.190 nan 0.000 0.429 343 V N 5.074 124.789 119.914 -0.332 0.000 2.398 343 V HA 0.406 4.561 4.120 0.060 0.000 0.286 343 V C -0.321 175.528 176.094 -0.408 0.000 1.026 343 V CA -0.379 61.790 62.300 -0.220 0.000 0.868 343 V CB 1.421 33.197 31.823 -0.079 0.000 0.982 343 V HN 0.745 nan 8.190 nan 0.000 0.443 344 F N 3.471 123.305 119.950 -0.193 0.000 2.733 344 F HA 0.220 4.783 4.527 0.060 0.000 0.344 344 F C 1.455 177.169 175.800 -0.143 0.000 1.179 344 F CA -0.230 57.489 58.000 -0.468 0.000 1.316 344 F CB -0.197 38.284 39.000 -0.866 0.000 1.577 344 F HN 0.576 nan 8.300 nan 0.000 0.591 345 S N -1.389 114.355 115.700 0.074 0.000 2.652 345 S HA 0.351 4.857 4.470 0.060 0.000 0.267 345 S C -0.576 174.198 174.600 0.291 0.000 1.201 345 S CA -0.703 57.623 58.200 0.210 0.000 0.996 345 S CB 0.546 63.790 63.200 0.075 0.000 1.054 345 S HN 0.344 nan 8.310 nan 0.000 0.561 346 H N 1.719 120.873 119.070 0.141 0.000 2.595 346 H HA 0.532 5.123 4.556 0.060 0.000 0.313 346 H C -2.251 173.072 175.328 -0.008 0.000 1.023 346 H CA -1.441 54.656 56.048 0.082 0.000 1.218 346 H CB 0.838 30.644 29.762 0.072 0.000 1.403 346 H HN 0.471 nan 8.280 nan 0.000 0.477 347 P HA 0.190 nan 4.420 nan 0.000 0.278 347 P C -2.731 174.504 177.300 -0.108 0.000 1.266 347 P CA -1.878 61.096 63.100 -0.211 0.000 0.807 347 P CB 0.798 32.297 31.700 -0.335 0.000 1.094 348 P HA 0.218 nan 4.420 nan 0.000 0.269 348 P C -0.284 176.936 177.300 -0.134 0.000 1.215 348 P CA 0.383 63.388 63.100 -0.160 0.000 0.780 348 P CB 0.511 32.066 31.700 -0.242 0.000 0.898 349 I N 0.749 121.225 120.570 -0.157 0.000 2.441 349 I HA 0.556 4.762 4.170 0.060 0.000 0.295 349 I C 0.719 176.796 176.117 -0.066 0.000 0.994 349 I CA -0.434 60.826 61.300 -0.066 0.000 1.144 349 I CB 2.109 40.079 38.000 -0.050 0.000 1.314 349 I HN 0.342 nan 8.210 nan 0.000 0.445 350 G N 2.469 111.282 108.800 0.023 0.000 2.590 350 G HA2 0.617 4.613 3.960 0.060 0.000 0.310 350 G HA3 0.617 4.613 3.960 0.060 0.000 0.310 350 G C -1.201 173.747 174.900 0.080 0.000 1.347 350 G CA -0.364 44.749 45.100 0.022 0.000 0.963 350 G HN 0.474 nan 8.290 nan 0.000 0.494 351 T N -0.170 114.414 114.554 0.050 0.000 2.982 351 T HA 0.620 5.006 4.350 0.060 0.000 0.321 351 T C -1.707 172.959 174.700 -0.056 0.000 1.229 351 T CA -0.459 61.667 62.100 0.043 0.000 1.044 351 T CB 1.845 70.845 68.868 0.220 0.000 1.184 351 T HN 1.234 nan 8.240 nan 0.000 0.477 352 V N 4.226 124.045 119.914 -0.159 0.000 2.891 352 V HA 0.847 5.003 4.120 0.060 0.000 0.304 352 V C 0.262 176.269 176.094 -0.145 0.000 1.171 352 V CA 1.128 63.354 62.300 -0.122 0.000 0.943 352 V CB 1.093 32.856 31.823 -0.100 0.000 1.037 352 V HN 1.866 nan 8.190 nan 0.000 0.427 353 G N 4.770 113.537 108.800 -0.054 0.000 2.545 353 G HA2 -0.112 3.883 3.960 0.060 0.000 0.216 353 G HA3 -0.112 3.883 3.960 0.060 0.000 0.216 353 G C -0.789 174.157 174.900 0.077 0.000 1.314 353 G CA -0.287 44.806 45.100 -0.012 0.000 0.906 353 G HN 1.267 nan 8.290 nan 0.000 0.563 354 L N 1.664 122.951 121.223 0.106 0.000 2.349 354 L HA 0.475 4.851 4.340 0.060 0.000 0.275 354 L C 1.765 178.752 176.870 0.195 0.000 1.115 354 L CA -0.088 54.826 54.840 0.124 0.000 0.820 354 L CB 1.008 43.138 42.059 0.119 0.000 1.135 354 L HN 1.021 nan 8.230 nan 0.000 0.445 355 T N -2.054 112.517 114.554 0.027 0.000 2.813 355 T HA 0.020 4.405 4.350 0.060 0.000 0.297 355 T C 0.967 175.636 174.700 -0.052 0.000 1.036 355 T CA -0.475 61.518 62.100 -0.180 0.000 1.044 355 T CB 1.294 70.046 68.868 -0.193 0.000 0.993 355 T HN 0.769 nan 8.240 nan 0.000 0.535 356 E N 0.987 121.142 120.200 -0.075 0.000 2.085 356 E HA -0.110 4.276 4.350 0.060 0.000 0.194 356 E C -0.786 175.813 176.600 -0.002 0.000 0.994 356 E CA 1.189 57.584 56.400 -0.008 0.000 0.801 356 E CB -1.124 28.567 29.700 -0.014 0.000 0.743 356 E HN 0.568 nan 8.360 nan 0.000 0.453 357 P HA -0.171 nan 4.420 nan 0.000 0.215 357 P C 1.066 178.367 177.300 0.002 0.000 1.157 357 P CA 1.548 64.642 63.100 -0.009 0.000 0.868 357 P CB -0.053 31.634 31.700 -0.021 0.000 0.788 358 Q N -0.688 119.111 119.800 -0.001 0.000 2.061 358 Q HA -0.167 4.209 4.340 0.060 0.000 0.204 358 Q C 2.269 178.302 176.000 0.055 0.000 0.984 358 Q CA 1.805 57.614 55.803 0.011 0.000 0.846 358 Q CB -0.816 27.926 28.738 0.007 0.000 0.902 358 Q HN 0.175 nan 8.270 nan 0.000 0.421 359 A N 1.181 124.063 122.820 0.103 0.000 1.933 359 A HA -0.193 4.162 4.320 0.060 0.000 0.218 359 A C 1.997 179.712 177.584 0.218 0.000 1.175 359 A CA 1.307 53.478 52.037 0.223 0.000 0.628 359 A CB -0.362 18.734 19.000 0.160 0.000 0.814 359 A HN 0.210 nan 8.150 nan 0.000 0.444 360 R N -0.500 120.062 120.500 0.105 0.000 2.092 360 R HA -0.090 4.286 4.340 0.060 0.000 0.231 360 R C 2.082 178.411 176.300 0.048 0.000 1.119 360 R CA 1.474 57.619 56.100 0.075 0.000 0.970 360 R CB -0.259 30.062 30.300 0.036 0.000 0.864 360 R HN 0.679 nan 8.270 nan 0.000 0.440 361 E N 0.549 120.761 120.200 0.021 0.000 2.072 361 E HA -0.226 4.160 4.350 0.060 0.000 0.191 361 E C 2.048 178.620 176.600 -0.046 0.000 0.985 361 E CA 0.979 57.373 56.400 -0.011 0.000 0.801 361 E CB 0.034 29.721 29.700 -0.021 0.000 0.750 361 E HN 0.306 nan 8.360 nan 0.000 0.452 362 Q N -0.509 119.242 119.800 -0.082 0.000 2.172 362 Q HA -0.127 4.249 4.340 0.060 0.000 0.200 362 Q C 0.822 176.595 176.000 -0.378 0.000 0.964 362 Q CA 1.215 56.858 55.803 -0.266 0.000 0.855 362 Q CB 0.254 28.760 28.738 -0.387 0.000 0.918 362 Q HN 0.351 nan 8.270 nan 0.000 0.444 363 Y N -1.304 118.992 120.300 -0.007 0.000 2.453 363 Y HA 0.373 4.958 4.550 0.059 0.000 0.247 363 Y C 0.486 176.382 175.900 -0.007 0.000 1.124 363 Y CA 0.219 58.315 58.100 -0.006 0.000 1.243 363 Y CB 1.553 40.010 38.460 -0.006 0.000 1.213 363 Y HN 0.141 nan 8.280 nan 0.000 0.523 364 G N 1.010 109.880 108.800 0.117 0.000 2.862 364 G HA2 -0.250 3.746 3.960 0.060 0.000 0.686 364 G HA3 -0.250 3.746 3.960 0.060 0.000 0.686 364 G C -0.228 174.711 174.900 0.065 0.000 1.134 364 G CA -0.193 44.948 45.100 0.067 0.000 0.791 364 G HN 0.257 nan 8.290 nan 0.000 0.592 365 D N 0.443 120.865 120.400 0.037 0.000 2.191 365 D HA -0.125 4.551 4.640 0.060 0.000 0.195 365 D C 2.001 178.309 176.300 0.014 0.000 1.003 365 D CA 1.979 55.991 54.000 0.021 0.000 0.867 365 D CB -0.033 40.773 40.800 0.009 0.000 0.926 365 D HN 0.811 nan 8.370 nan 0.000 0.450 366 D N -0.246 120.165 120.400 0.019 0.000 2.158 366 D HA -0.202 4.473 4.640 0.060 0.000 0.197 366 D C 1.571 177.877 176.300 0.010 0.000 0.995 366 D CA 1.108 55.115 54.000 0.013 0.000 0.846 366 D CB 0.064 40.875 40.800 0.018 0.000 0.941 366 D HN 0.041 nan 8.370 nan 0.000 0.456 367 Q N -0.449 119.366 119.800 0.025 0.000 2.392 367 Q HA 0.173 4.549 4.340 0.060 0.000 0.203 367 Q C -0.325 175.656 176.000 -0.031 0.000 0.917 367 Q CA 0.097 55.904 55.803 0.007 0.000 0.939 367 Q CB 1.309 30.076 28.738 0.048 0.000 1.063 367 Q HN 0.245 nan 8.270 nan 0.000 0.516 368 V N 1.793 121.697 119.914 -0.018 0.000 2.398 368 V HA 0.340 4.495 4.120 0.060 0.000 0.286 368 V C -0.247 175.814 176.094 -0.054 0.000 1.026 368 V CA -0.789 61.489 62.300 -0.036 0.000 0.868 368 V CB 1.771 33.596 31.823 0.003 0.000 0.982 368 V HN -0.091 nan 8.190 nan 0.000 0.443 369 K N 4.325 124.683 120.400 -0.071 0.000 2.376 369 K HA 0.689 5.045 4.320 0.060 0.000 0.257 369 K C -1.478 175.037 176.600 -0.141 0.000 0.939 369 K CA -0.404 55.800 56.287 -0.137 0.000 0.809 369 K CB 1.853 34.280 32.500 -0.122 0.000 1.121 369 K HN 0.390 nan 8.250 nan 0.000 0.425 370 V N 5.582 125.368 119.914 -0.212 0.000 2.495 370 V HA 0.477 4.633 4.120 0.060 0.000 0.298 370 V C -1.105 174.839 176.094 -0.249 0.000 1.031 370 V CA -0.718 61.522 62.300 -0.102 0.000 0.871 370 V CB 1.158 32.956 31.823 -0.041 0.000 0.988 370 V HN 0.667 nan 8.190 nan 0.000 0.432 371 Y N 3.294 123.612 120.300 0.029 0.000 2.377 371 Y HA 0.651 5.237 4.550 0.060 0.000 0.339 371 Y C 0.310 176.245 175.900 0.058 0.000 1.011 371 Y CA -0.657 57.465 58.100 0.037 0.000 1.093 371 Y CB 1.858 40.341 38.460 0.038 0.000 1.201 371 Y HN 0.448 nan 8.280 nan 0.000 0.455 372 K N 1.253 121.763 120.400 0.183 0.000 2.426 372 K HA 0.714 5.070 4.320 0.060 0.000 0.251 372 K C -1.229 175.437 176.600 0.110 0.000 0.941 372 K CA -0.990 55.373 56.287 0.125 0.000 0.808 372 K CB 2.513 35.061 32.500 0.079 0.000 1.265 372 K HN 0.521 nan 8.250 nan 0.000 0.432 373 S N 0.533 116.290 115.700 0.094 0.000 2.548 373 S HA 0.495 5.001 4.470 0.060 0.000 0.276 373 S C -1.716 172.981 174.600 0.162 0.000 1.129 373 S CA -0.524 57.751 58.200 0.126 0.000 0.931 373 S CB 1.616 64.874 63.200 0.097 0.000 1.068 373 S HN 0.472 nan 8.310 nan 0.000 0.480 374 S N 3.484 119.300 115.700 0.194 0.000 2.557 374 S HA 0.917 5.422 4.470 0.060 0.000 0.291 374 S C -1.237 173.515 174.600 0.253 0.000 1.116 374 S CA -0.602 57.670 58.200 0.119 0.000 0.992 374 S CB 0.357 63.591 63.200 0.057 0.000 1.028 374 S HN 0.769 nan 8.310 nan 0.000 0.484 375 F N 0.059 120.019 119.950 0.017 0.000 2.831 375 F HA 0.696 5.259 4.527 0.059 0.000 0.318 375 F C -0.799 175.028 175.800 0.045 0.000 1.174 375 F CA -0.998 57.017 58.000 0.026 0.000 0.918 375 F CB 0.836 39.848 39.000 0.020 0.000 1.364 375 F HN 0.291 nan 8.300 nan 0.000 0.475 376 T N 1.664 116.333 114.554 0.192 0.000 2.795 376 T HA 0.678 5.064 4.350 0.060 0.000 0.282 376 T C -0.033 174.768 174.700 0.168 0.000 0.980 376 T CA -0.159 61.994 62.100 0.089 0.000 1.012 376 T CB 1.270 70.199 68.868 0.102 0.000 0.936 376 T HN 0.917 nan 8.240 nan 0.000 0.457 377 A N 4.141 127.022 122.820 0.101 0.000 2.548 377 A HA 0.152 4.508 4.320 0.060 0.000 0.247 377 A C 1.656 179.339 177.584 0.165 0.000 1.067 377 A CA -0.154 51.999 52.037 0.193 0.000 0.757 377 A CB -0.310 18.871 19.000 0.301 0.000 0.996 377 A HN 1.097 nan 8.150 nan 0.000 0.504 378 M N 3.232 122.940 119.600 0.179 0.000 2.149 378 M HA -0.194 4.322 4.480 0.060 0.000 0.261 378 M C 1.674 178.030 176.300 0.092 0.000 1.064 378 M CA 2.180 57.550 55.300 0.115 0.000 1.102 378 M CB -0.303 32.355 32.600 0.096 0.000 1.369 378 M HN 0.984 nan 8.290 nan 0.000 0.408 379 Y N 0.928 121.158 120.300 -0.118 0.000 2.193 379 Y HA -0.255 4.331 4.550 0.061 0.000 0.285 379 Y C 2.489 178.290 175.900 -0.165 0.000 1.166 379 Y CA 2.196 60.171 58.100 -0.208 0.000 1.181 379 Y CB -0.764 37.345 38.460 -0.585 0.000 0.976 379 Y HN 0.477 nan 8.280 nan 0.000 0.520 380 T N -2.872 111.539 114.554 -0.239 0.000 3.044 380 T HA 0.290 4.675 4.350 0.060 0.000 0.250 380 T C 1.967 176.645 174.700 -0.038 0.000 1.081 380 T CA 0.410 62.387 62.100 -0.206 0.000 1.040 380 T CB -0.505 68.360 68.868 -0.006 0.000 0.962 380 T HN 0.274 nan 8.240 nan 0.000 0.506 381 A N 1.984 124.795 122.820 -0.015 0.000 1.972 381 A HA 0.095 4.451 4.320 0.060 0.000 0.219 381 A C 2.358 179.912 177.584 -0.049 0.000 1.169 381 A CA 1.605 53.642 52.037 -0.000 0.000 0.635 381 A CB -0.957 18.060 19.000 0.028 0.000 0.810 381 A HN 0.946 nan 8.150 nan 0.000 0.446 382 V N -1.796 118.047 119.914 -0.119 0.000 3.630 382 V HA 0.180 4.336 4.120 0.060 0.000 0.273 382 V C 0.777 176.756 176.094 -0.192 0.000 1.248 382 V CA 0.917 63.100 62.300 -0.196 0.000 1.170 382 V CB -1.812 29.800 31.823 -0.352 0.000 0.899 382 V HN 0.619 nan 8.190 nan 0.000 0.457 383 T N -2.843 111.656 114.554 -0.093 0.000 2.927 383 T HA 0.436 4.822 4.350 0.060 0.000 0.286 383 T C 0.819 175.504 174.700 -0.025 0.000 1.040 383 T CA 0.366 62.457 62.100 -0.016 0.000 1.010 383 T CB 1.512 70.477 68.868 0.161 0.000 1.177 383 T HN 0.435 nan 8.240 nan 0.000 0.546 384 T N -1.616 112.893 114.554 -0.074 0.000 3.219 384 T HA 0.167 4.553 4.350 0.060 0.000 0.249 384 T C 0.283 174.740 174.700 -0.406 0.000 1.099 384 T CA 0.014 61.981 62.100 -0.220 0.000 0.988 384 T CB -0.555 68.148 68.868 -0.276 0.000 0.999 384 T HN 0.739 nan 8.240 nan 0.000 0.550 385 H N 1.683 120.789 119.070 0.059 0.000 2.429 385 H HA 0.356 4.948 4.556 0.060 0.000 0.237 385 H C 0.050 175.484 175.328 0.178 0.000 1.378 385 H CA -0.592 55.511 56.048 0.090 0.000 1.170 385 H CB 0.309 30.087 29.762 0.025 0.000 1.671 385 H HN 0.322 nan 8.280 nan 0.000 0.541 386 R N 1.241 121.831 120.500 0.150 0.000 2.570 386 R HA 0.110 4.486 4.340 0.060 0.000 0.277 386 R C 0.271 176.669 176.300 0.163 0.000 1.039 386 R CA 0.394 56.575 56.100 0.135 0.000 1.065 386 R CB 1.074 31.413 30.300 0.065 0.000 0.964 386 R HN 0.406 nan 8.270 nan 0.000 0.428 387 Q N 3.653 123.561 119.800 0.180 0.000 2.356 387 Q HA 0.392 4.768 4.340 0.060 0.000 0.270 387 Q C -2.412 173.643 176.000 0.091 0.000 1.058 387 Q CA -2.280 53.628 55.803 0.174 0.000 0.802 387 Q CB 2.474 31.391 28.738 0.299 0.000 1.303 387 Q HN 0.323 nan 8.270 nan 0.000 0.444 388 P HA 0.161 nan 4.420 nan 0.000 0.274 388 P C -0.932 176.274 177.300 -0.156 0.000 1.237 388 P CA -0.320 62.739 63.100 -0.067 0.000 0.793 388 P CB 0.916 32.587 31.700 -0.049 0.000 0.977 389 C N 2.632 121.699 119.300 -0.388 0.000 2.364 389 C HA 0.506 5.002 4.460 0.060 0.000 0.324 389 C C 0.271 174.954 174.990 -0.511 0.000 1.234 389 C CA -0.442 58.251 59.018 -0.543 0.000 1.417 389 C CB 0.788 27.883 27.740 -1.075 0.000 2.101 389 C HN 0.549 nan 8.230 nan 0.000 0.466 390 R N 3.317 123.679 120.500 -0.229 0.000 2.621 390 R HA 0.808 5.183 4.340 0.060 0.000 0.292 390 R C -1.101 175.180 176.300 -0.032 0.000 0.969 390 R CA -0.537 55.502 56.100 -0.102 0.000 0.887 390 R CB 1.933 32.209 30.300 -0.040 0.000 1.180 390 R HN 0.630 nan 8.270 nan 0.000 0.450 391 M N 1.681 121.278 119.600 -0.006 0.000 2.518 391 M HA 0.469 4.985 4.480 0.060 0.000 0.300 391 M C -0.957 175.402 176.300 0.099 0.000 1.175 391 M CA -0.751 54.534 55.300 -0.025 0.000 0.890 391 M CB 3.068 35.404 32.600 -0.442 0.000 1.710 391 M HN 0.344 nan 8.290 nan 0.000 0.453 392 K N 2.637 123.202 120.400 0.275 0.000 2.535 392 K HA 0.644 4.999 4.320 0.060 0.000 0.251 392 K C -2.217 174.600 176.600 0.363 0.000 0.942 392 K CA -0.511 55.949 56.287 0.289 0.000 0.798 392 K CB 2.054 34.706 32.500 0.254 0.000 1.267 392 K HN 0.741 nan 8.250 nan 0.000 0.434 393 L N 4.335 125.735 121.223 0.294 0.000 2.333 393 L HA 0.499 4.875 4.340 0.060 0.000 0.280 393 L C -0.825 176.138 176.870 0.156 0.000 1.004 393 L CA -1.223 53.717 54.840 0.166 0.000 0.820 393 L CB 1.980 44.103 42.059 0.108 0.000 1.247 393 L HN 0.358 nan 8.230 nan 0.000 0.416 394 V N 2.523 122.486 119.914 0.081 0.000 2.357 394 V HA 0.368 4.523 4.120 0.060 0.000 0.284 394 V C -0.212 175.877 176.094 -0.009 0.000 1.018 394 V CA -0.489 61.851 62.300 0.067 0.000 0.841 394 V CB 1.456 33.343 31.823 0.107 0.000 0.991 394 V HN 0.810 nan 8.190 nan 0.000 0.437 395 C N 4.788 124.085 119.300 -0.005 0.000 2.493 395 C HA 0.865 5.361 4.460 0.060 0.000 0.326 395 C C 0.113 175.036 174.990 -0.112 0.000 1.200 395 C CA -0.793 58.193 59.018 -0.053 0.000 1.739 395 C CB 1.413 29.176 27.740 0.037 0.000 2.300 395 C HN 0.794 nan 8.230 nan 0.000 0.500 396 V N 0.545 120.345 119.914 -0.190 0.000 2.735 396 V HA 1.044 5.199 4.120 0.060 0.000 0.310 396 V C 0.148 176.133 176.094 -0.181 0.000 1.061 396 V CA 0.516 62.652 62.300 -0.273 0.000 0.913 396 V CB 0.739 32.180 31.823 -0.636 0.000 1.005 396 V HN 1.958 nan 8.190 nan 0.000 0.428 397 G N 3.555 112.278 108.800 -0.129 0.000 2.828 397 G HA2 -0.101 3.895 3.960 0.060 0.000 0.463 397 G HA3 -0.101 3.895 3.960 0.060 0.000 0.463 397 G C 0.620 175.495 174.900 -0.042 0.000 1.394 397 G CA 0.320 45.378 45.100 -0.071 0.000 0.862 397 G HN 2.184 nan 8.290 nan 0.000 0.540 398 S N -0.918 114.767 115.700 -0.025 0.000 2.402 398 S HA -0.038 4.468 4.470 0.060 0.000 0.229 398 S C 1.702 176.295 174.600 -0.012 0.000 1.021 398 S CA 1.739 59.932 58.200 -0.012 0.000 0.974 398 S CB -0.027 63.169 63.200 -0.006 0.000 0.800 398 S HN 0.818 nan 8.310 nan 0.000 0.484 399 E N 1.353 121.540 120.200 -0.022 0.000 2.427 399 E HA -0.056 4.330 4.350 0.060 0.000 0.196 399 E C -0.535 176.044 176.600 -0.034 0.000 1.028 399 E CA 0.050 56.436 56.400 -0.024 0.000 0.864 399 E CB -0.162 29.522 29.700 -0.027 0.000 0.813 399 E HN 0.512 nan 8.360 nan 0.000 0.514 400 E N 1.412 121.589 120.200 -0.039 0.000 2.222 400 E HA -0.232 4.154 4.350 0.060 0.000 0.189 400 E C -0.435 176.111 176.600 -0.090 0.000 1.415 400 E CA 0.351 56.724 56.400 -0.046 0.000 0.689 400 E CB -1.106 28.595 29.700 0.002 0.000 1.107 400 E HN 0.186 nan 8.360 nan 0.000 0.350 401 K N 1.425 121.761 120.400 -0.107 0.000 2.412 401 K HA 0.178 4.534 4.320 0.060 0.000 0.281 401 K C 0.126 176.632 176.600 -0.156 0.000 1.027 401 K CA -0.192 56.022 56.287 -0.122 0.000 0.989 401 K CB 0.496 32.930 32.500 -0.111 0.000 0.935 401 K HN 0.192 nan 8.250 nan 0.000 0.475 402 I N 5.673 126.130 120.570 -0.190 0.000 2.396 402 I HA -0.053 4.153 4.170 0.060 0.000 0.289 402 I C 1.105 177.129 176.117 -0.155 0.000 1.056 402 I CA -0.189 60.977 61.300 -0.224 0.000 1.365 402 I CB 1.165 38.924 38.000 -0.402 0.000 1.407 402 I HN 0.561 nan 8.210 nan 0.000 0.509 403 V N 2.587 122.428 119.914 -0.122 0.000 3.556 403 V HA 0.563 4.719 4.120 0.060 0.000 0.287 403 V C 0.542 176.609 176.094 -0.045 0.000 1.422 403 V CA 0.175 62.434 62.300 -0.067 0.000 1.038 403 V CB 0.254 32.051 31.823 -0.043 0.000 0.850 403 V HN 0.733 nan 8.190 nan 0.000 0.437 404 G N 0.372 109.128 108.800 -0.074 0.000 2.753 404 G HA2 0.724 4.720 3.960 0.060 0.000 0.297 404 G HA3 0.724 4.720 3.960 0.060 0.000 0.297 404 G C -1.599 173.107 174.900 -0.323 0.000 1.430 404 G CA -0.620 44.412 45.100 -0.114 0.000 1.040 404 G HN 0.190 nan 8.290 nan 0.000 0.530 405 I N 2.557 122.741 120.570 -0.644 0.000 2.478 405 I HA 0.434 4.640 4.170 0.060 0.000 0.287 405 I C -0.955 174.731 176.117 -0.719 0.000 1.042 405 I CA -0.832 60.129 61.300 -0.565 0.000 1.067 405 I CB 2.234 39.912 38.000 -0.536 0.000 1.233 405 I HN 0.404 nan 8.210 nan 0.000 0.431 406 H N 4.034 123.176 119.070 0.119 0.000 2.806 406 H HA 0.778 5.370 4.556 0.060 0.000 0.367 406 H C -0.419 175.068 175.328 0.265 0.000 1.136 406 H CA -0.945 55.196 56.048 0.155 0.000 1.178 406 H CB 2.645 32.478 29.762 0.118 0.000 1.718 406 H HN 0.795 nan 8.280 nan 0.000 0.540 407 G N 1.223 110.201 108.800 0.298 0.000 2.732 407 G HA2 0.464 4.460 3.960 0.060 0.000 0.296 407 G HA3 0.464 4.460 3.960 0.060 0.000 0.296 407 G C -1.750 173.224 174.900 0.124 0.000 1.448 407 G CA -0.592 44.642 45.100 0.222 0.000 0.911 407 G HN 0.568 nan 8.290 nan 0.000 0.528 408 I N 1.234 121.835 120.570 0.052 0.000 2.512 408 I HA 0.810 5.016 4.170 0.060 0.000 0.287 408 I C -0.008 176.082 176.117 -0.045 0.000 1.069 408 I CA 0.037 61.337 61.300 0.000 0.000 1.056 408 I CB 1.744 39.741 38.000 -0.005 0.000 1.229 408 I HN 1.345 nan 8.210 nan 0.000 0.429 409 G N 4.968 113.735 108.800 -0.055 0.000 2.350 409 G HA2 0.152 4.148 3.960 0.060 0.000 0.304 409 G HA3 0.152 4.148 3.960 0.060 0.000 0.304 409 G C -1.345 173.543 174.900 -0.021 0.000 1.421 409 G CA -1.036 44.024 45.100 -0.065 0.000 0.934 409 G HN 0.429 nan 8.290 nan 0.000 0.632 410 F N 1.227 121.213 119.950 0.060 0.000 2.623 410 F HA 0.345 4.907 4.527 0.059 0.000 0.383 410 F C 1.791 177.653 175.800 0.103 0.000 1.077 410 F CA 2.513 60.570 58.000 0.095 0.000 1.268 410 F CB 1.108 40.160 39.000 0.087 0.000 1.053 410 F HN 1.636 nan 8.300 nan 0.000 0.571 411 G N 2.668 111.643 108.800 0.291 0.000 2.232 411 G HA2 -0.280 3.715 3.960 0.060 0.000 0.226 411 G HA3 -0.280 3.715 3.960 0.060 0.000 0.226 411 G C 1.099 176.103 174.900 0.173 0.000 0.996 411 G CA 0.112 45.348 45.100 0.226 0.000 0.626 411 G HN 0.440 nan 8.290 nan 0.000 0.509 412 M N 2.033 121.710 119.600 0.127 0.000 2.213 412 M HA -0.007 4.509 4.480 0.060 0.000 0.263 412 M C 2.362 178.675 176.300 0.022 0.000 1.062 412 M CA 2.181 57.538 55.300 0.095 0.000 1.105 412 M CB -1.081 31.544 32.600 0.041 0.000 1.385 412 M HN 0.627 nan 8.290 nan 0.000 0.417 413 D N -0.124 120.247 120.400 -0.049 0.000 2.144 413 D HA -0.202 4.474 4.640 0.060 0.000 0.199 413 D C 1.384 177.691 176.300 0.010 0.000 0.984 413 D CA 1.242 55.162 54.000 -0.135 0.000 0.834 413 D CB -0.494 40.209 40.800 -0.162 0.000 0.955 413 D HN 0.321 nan 8.370 nan 0.000 0.465 414 E N 0.018 120.267 120.200 0.082 0.000 2.415 414 E HA 0.063 4.449 4.350 0.060 0.000 0.197 414 E C 2.269 178.915 176.600 0.078 0.000 1.007 414 E CA 0.160 56.611 56.400 0.084 0.000 0.890 414 E CB 0.008 29.768 29.700 0.100 0.000 0.891 414 E HN 0.600 nan 8.360 nan 0.000 0.496 415 M N -0.788 118.887 119.600 0.124 0.000 2.419 415 M HA 0.080 4.596 4.480 0.060 0.000 0.264 415 M C 1.908 178.324 176.300 0.193 0.000 1.082 415 M CA 0.875 56.275 55.300 0.167 0.000 1.119 415 M CB -0.083 32.710 32.600 0.322 0.000 1.398 415 M HN -0.007 nan 8.290 nan 0.000 0.453 416 L N 1.150 122.471 121.223 0.162 0.000 2.156 416 L HA -0.083 4.293 4.340 0.060 0.000 0.208 416 L C 2.600 179.519 176.870 0.082 0.000 1.095 416 L CA 1.805 56.742 54.840 0.162 0.000 0.770 416 L CB -0.742 41.360 42.059 0.072 0.000 0.914 416 L HN 0.442 nan 8.230 nan 0.000 0.439 417 Q N -0.275 119.536 119.800 0.018 0.000 2.077 417 Q HA -0.168 4.208 4.340 0.060 0.000 0.206 417 Q C 2.105 178.070 176.000 -0.058 0.000 0.989 417 Q CA 2.306 58.099 55.803 -0.018 0.000 0.853 417 Q CB -0.920 27.803 28.738 -0.024 0.000 0.907 417 Q HN 0.513 nan 8.270 nan 0.000 0.418 418 G N -1.435 107.277 108.800 -0.148 0.000 2.422 418 G HA2 -0.195 3.800 3.960 0.060 0.000 0.218 418 G HA3 -0.195 3.800 3.960 0.060 0.000 0.218 418 G C 0.955 175.711 174.900 -0.240 0.000 1.140 418 G CA 0.577 45.535 45.100 -0.236 0.000 0.775 418 G HN 0.360 nan 8.290 nan 0.000 0.545 419 F N 1.686 121.568 119.950 -0.114 0.000 2.234 419 F HA 0.144 4.707 4.527 0.060 0.000 0.299 419 F C 2.891 178.653 175.800 -0.063 0.000 1.087 419 F CA 0.520 58.443 58.000 -0.128 0.000 1.340 419 F CB -0.330 38.553 39.000 -0.195 0.000 1.031 419 F HN 0.232 nan 8.300 nan 0.000 0.500 420 A N -0.379 122.500 122.820 0.098 0.000 2.014 420 A HA -0.051 4.305 4.320 0.060 0.000 0.218 420 A C 2.352 179.947 177.584 0.018 0.000 1.163 420 A CA 1.378 53.437 52.037 0.036 0.000 0.652 420 A CB -1.064 17.937 19.000 0.002 0.000 0.808 420 A HN 0.164 nan 8.150 nan 0.000 0.449 421 V N -0.056 119.857 119.914 -0.001 0.000 2.295 421 V HA -0.266 3.890 4.120 0.060 0.000 0.246 421 V C 3.068 179.170 176.094 0.013 0.000 1.049 421 V CA 1.976 64.269 62.300 -0.013 0.000 1.024 421 V CB -1.229 30.570 31.823 -0.040 0.000 0.648 421 V HN 0.600 nan 8.190 nan 0.000 0.447 422 A N -0.110 122.735 122.820 0.041 0.000 1.902 422 A HA -0.210 4.146 4.320 0.060 0.000 0.217 422 A C 2.173 179.832 177.584 0.126 0.000 1.181 422 A CA 2.186 54.286 52.037 0.105 0.000 0.623 422 A CB -0.608 18.508 19.000 0.192 0.000 0.818 422 A HN 0.476 nan 8.150 nan 0.000 0.443 423 L N -0.402 120.891 121.223 0.117 0.000 2.046 423 L HA -0.079 4.297 4.340 0.060 0.000 0.208 423 L C 2.180 179.061 176.870 0.018 0.000 1.077 423 L CA 2.667 57.538 54.840 0.050 0.000 0.747 423 L CB -0.550 41.517 42.059 0.013 0.000 0.896 423 L HN 0.291 nan 8.230 nan 0.000 0.432 424 K N -0.411 119.996 120.400 0.012 0.000 2.103 424 K HA -0.119 4.237 4.320 0.060 0.000 0.207 424 K C 1.914 178.515 176.600 0.002 0.000 1.048 424 K CA 1.853 58.139 56.287 -0.003 0.000 0.930 424 K CB -0.290 32.202 32.500 -0.013 0.000 0.716 424 K HN 0.400 nan 8.250 nan 0.000 0.444 425 M N -0.902 118.705 119.600 0.013 0.000 2.659 425 M HA 0.088 4.604 4.480 0.060 0.000 0.243 425 M C 0.553 176.863 176.300 0.016 0.000 1.111 425 M CA 0.882 56.190 55.300 0.013 0.000 1.070 425 M CB 0.259 32.870 32.600 0.019 0.000 1.525 425 M HN 0.403 nan 8.290 nan 0.000 0.517 426 G N 1.243 110.051 108.800 0.013 0.000 2.204 426 G HA2 -0.141 3.855 3.960 0.060 0.000 0.244 426 G HA3 -0.141 3.855 3.960 0.060 0.000 0.244 426 G C 0.053 174.955 174.900 0.003 0.000 1.062 426 G CA -0.066 45.035 45.100 0.002 0.000 0.798 426 G HN 0.700 nan 8.290 nan 0.000 0.496 427 A N 0.093 122.929 122.820 0.026 0.000 2.483 427 A HA 0.712 5.067 4.320 0.060 0.000 0.238 427 A C 1.084 178.629 177.584 -0.065 0.000 1.070 427 A CA 1.313 53.376 52.037 0.043 0.000 0.770 427 A CB 0.287 19.405 19.000 0.197 0.000 1.008 427 A HN 1.954 nan 8.150 nan 0.000 0.497 428 T N -0.724 113.794 114.554 -0.061 0.000 2.949 428 T HA 0.429 4.815 4.350 0.060 0.000 0.287 428 T C 0.945 175.540 174.700 -0.175 0.000 1.034 428 T CA -0.413 61.618 62.100 -0.116 0.000 1.018 428 T CB 1.382 70.215 68.868 -0.058 0.000 1.135 428 T HN 0.638 nan 8.240 nan 0.000 0.532 429 K N 0.259 120.532 120.400 -0.211 0.000 2.103 429 K HA -0.170 4.185 4.320 0.060 0.000 0.207 429 K C 2.131 178.684 176.600 -0.079 0.000 1.048 429 K CA 1.536 57.676 56.287 -0.244 0.000 0.930 429 K CB -0.196 32.156 32.500 -0.247 0.000 0.716 429 K HN 0.605 nan 8.250 nan 0.000 0.444 430 K N 1.157 121.534 120.400 -0.037 0.000 2.103 430 K HA -0.171 4.185 4.320 0.060 0.000 0.207 430 K C 1.433 178.070 176.600 0.062 0.000 1.048 430 K CA 2.077 58.370 56.287 0.009 0.000 0.930 430 K CB -0.065 32.436 32.500 0.003 0.000 0.716 430 K HN 0.212 nan 8.250 nan 0.000 0.444 431 D N -0.518 119.939 120.400 0.095 0.000 2.144 431 D HA -0.151 4.524 4.640 0.060 0.000 0.199 431 D C 1.719 178.181 176.300 0.271 0.000 0.984 431 D CA 1.035 55.134 54.000 0.164 0.000 0.834 431 D CB -0.129 40.784 40.800 0.187 0.000 0.955 431 D HN 0.170 nan 8.370 nan 0.000 0.465 432 F N 1.796 121.749 119.950 0.006 0.000 2.084 432 F HA -0.097 4.466 4.527 0.060 0.000 0.296 432 F C 2.184 177.996 175.800 0.021 0.000 1.111 432 F CA 0.752 58.773 58.000 0.036 0.000 1.224 432 F CB -0.695 38.313 39.000 0.013 0.000 0.991 432 F HN -0.134 nan 8.300 nan 0.000 0.471 433 D N -0.434 120.077 120.400 0.185 0.000 2.218 433 D HA -0.156 4.520 4.640 0.060 0.000 0.204 433 D C 1.444 177.778 176.300 0.057 0.000 0.976 433 D CA 1.029 55.078 54.000 0.083 0.000 0.853 433 D CB -0.632 40.187 40.800 0.032 0.000 0.939 433 D HN 0.265 nan 8.370 nan 0.000 0.481 434 N N -0.687 118.049 118.700 0.060 0.000 2.449 434 N HA 0.005 4.781 4.740 0.060 0.000 0.191 434 N C -0.528 174.997 175.510 0.025 0.000 1.161 434 N CA 0.322 53.394 53.050 0.036 0.000 0.863 434 N CB 0.448 38.954 38.487 0.032 0.000 0.980 434 N HN -0.062 nan 8.380 nan 0.000 0.458 435 T N 0.112 114.682 114.554 0.027 0.000 2.837 435 T HA 0.289 4.675 4.350 0.060 0.000 0.285 435 T C 0.245 174.946 174.700 0.002 0.000 0.984 435 T CA -0.564 61.536 62.100 -0.000 0.000 1.049 435 T CB 1.954 70.804 68.868 -0.030 0.000 0.947 435 T HN -0.271 nan 8.240 nan 0.000 0.472 436 V N 3.017 122.927 119.914 -0.006 0.000 2.637 436 V HA 0.399 4.555 4.120 0.060 0.000 0.296 436 V C 0.946 177.041 176.094 0.002 0.000 1.046 436 V CA -0.579 61.719 62.300 -0.003 0.000 1.066 436 V CB 0.633 32.452 31.823 -0.006 0.000 0.968 436 V HN 1.117 nan 8.190 nan 0.000 0.483 437 A N 6.109 128.935 122.820 0.010 0.000 2.406 437 A HA 0.594 4.950 4.320 0.060 0.000 0.243 437 A C -0.246 177.359 177.584 0.036 0.000 1.082 437 A CA -0.209 51.844 52.037 0.027 0.000 0.786 437 A CB 0.083 19.097 19.000 0.024 0.000 1.029 437 A HN 0.734 nan 8.150 nan 0.000 0.495 438 I N 0.763 121.365 120.570 0.055 0.000 2.378 438 I HA 0.334 4.540 4.170 0.060 0.000 0.291 438 I C -0.408 175.775 176.117 0.111 0.000 0.992 438 I CA -0.200 61.136 61.300 0.061 0.000 1.154 438 I CB 1.520 39.537 38.000 0.029 0.000 1.315 438 I HN 0.815 nan 8.210 nan 0.000 0.448 439 H N 7.077 126.144 119.070 -0.005 0.000 2.637 439 H HA 0.607 5.199 4.556 0.060 0.000 0.363 439 H C -2.521 172.806 175.328 -0.001 0.000 1.131 439 H CA -1.712 54.331 56.048 -0.007 0.000 1.183 439 H CB 1.862 31.616 29.762 -0.014 0.000 1.637 439 H HN 0.319 nan 8.280 nan 0.000 0.531 440 P HA 0.283 nan 4.420 nan 0.000 0.297 440 P C -1.172 176.018 177.300 -0.183 0.000 1.331 440 P CA -0.584 62.144 63.100 -0.621 0.000 0.803 440 P CB 1.172 32.473 31.700 -0.665 0.000 0.929 441 T N -1.858 112.660 114.554 -0.059 0.000 2.865 441 T HA 0.649 5.035 4.350 0.060 0.000 0.294 441 T C 0.867 175.601 174.700 0.056 0.000 1.119 441 T CA -0.293 61.819 62.100 0.019 0.000 1.007 441 T CB 1.608 70.506 68.868 0.050 0.000 1.225 441 T HN 0.129 nan 8.240 nan 0.000 0.515 442 A N 0.592 123.496 122.820 0.140 0.000 1.929 442 A HA 0.388 4.744 4.320 0.060 0.000 0.216 442 A C 2.512 180.204 177.584 0.179 0.000 1.176 442 A CA 1.533 53.709 52.037 0.232 0.000 0.628 442 A CB -1.419 17.793 19.000 0.353 0.000 0.816 442 A HN 1.334 nan 8.150 nan 0.000 0.444 443 A N 1.097 124.043 122.820 0.210 0.000 1.978 443 A HA -0.195 4.161 4.320 0.060 0.000 0.220 443 A C 1.894 179.650 177.584 0.287 0.000 1.170 443 A CA 1.696 53.926 52.037 0.322 0.000 0.636 443 A CB -0.686 18.500 19.000 0.310 0.000 0.810 443 A HN 0.801 nan 8.150 nan 0.000 0.448 444 E N -0.242 120.048 120.200 0.151 0.000 2.265 444 E HA -0.213 4.173 4.350 0.060 0.000 0.196 444 E C 1.192 177.823 176.600 0.052 0.000 0.996 444 E CA 1.031 57.499 56.400 0.112 0.000 0.832 444 E CB -0.322 29.425 29.700 0.078 0.000 0.756 444 E HN 0.543 nan 8.360 nan 0.000 0.491 445 E N 0.391 120.557 120.200 -0.056 0.000 2.219 445 E HA -0.170 4.216 4.350 0.060 0.000 0.198 445 E C 1.475 178.018 176.600 -0.094 0.000 0.998 445 E CA 0.871 57.173 56.400 -0.163 0.000 0.818 445 E CB -0.259 29.258 29.700 -0.306 0.000 0.741 445 E HN 0.411 nan 8.360 nan 0.000 0.477 446 F N -0.016 119.947 119.950 0.023 0.000 2.558 446 F HA -0.071 4.492 4.527 0.060 0.000 0.298 446 F C 2.112 177.972 175.800 0.098 0.000 1.119 446 F CA 0.528 58.519 58.000 -0.015 0.000 1.451 446 F CB 0.100 38.893 39.000 -0.344 0.000 1.091 446 F HN -0.109 nan 8.300 nan 0.000 0.563 447 V N -3.269 116.792 119.914 0.246 0.000 3.483 447 V HA 0.243 4.399 4.120 0.060 0.000 0.301 447 V C 0.826 176.980 176.094 0.100 0.000 1.389 447 V CA 0.898 63.311 62.300 0.189 0.000 1.101 447 V CB -0.729 31.165 31.823 0.118 0.000 0.971 447 V HN 0.295 nan 8.190 nan 0.000 0.434 448 T N -3.207 111.383 114.554 0.059 0.000 3.393 448 T HA 0.494 4.880 4.350 0.060 0.000 0.298 448 T C 0.103 174.801 174.700 -0.004 0.000 1.004 448 T CA -0.221 61.885 62.100 0.011 0.000 0.956 448 T CB -0.145 68.714 68.868 -0.015 0.000 1.182 448 T HN 0.287 nan 8.240 nan 0.000 0.497 449 M N 1.808 121.405 119.600 -0.006 0.000 2.235 449 M HA 0.552 5.067 4.480 0.060 0.000 0.351 449 M C 0.399 176.679 176.300 -0.034 0.000 1.178 449 M CA -0.251 55.045 55.300 -0.007 0.000 1.143 449 M CB 1.099 33.695 32.600 -0.007 0.000 1.530 449 M HN 0.182 nan 8.290 nan 0.000 0.461 450 R N 0.000 120.555 120.500 0.092 0.000 2.786 450 R HA 0.000 4.376 4.340 0.060 0.000 0.208 450 R CA 0.000 56.188 56.100 0.146 0.000 0.921 450 R CB 0.000 30.348 30.300 0.080 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535