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 1ndh_1_A DATA FIRST_RESID 3 DATA SEQUENCE PAITLENPDI KYPLRLIDKE VVNHDTRRFR FALPSPEHIL GLPVGQHIYL DATA SEQUENCE SARIDGNLVI RPYTPVSSDD DKGFVDLVIK VYFKDTHPKF PAGGKMSQYL DATA SEQUENCE ESMKIGDTIE FRGPNGLLVY QGKGKFAIRP DKKSSPVIKT VKSVGMIAGG DATA SEQUENCE TGITPMLQVI RAIMKDPDDH TVCHLLFANQ TEKDILLRPE LEELRNEHSA DATA SEQUENCE RFKLWYTVDR APEAWDYSQG FVNEEMIRDH LPPPEEEPLV LMCGPPPMIQ DATA SEQUENCE YACLPNLERV GHPKERCFAF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.184 177.300 -0.194 0.000 1.155 3 P CA 0.000 63.018 63.100 -0.136 0.000 0.800 3 P CB 0.000 31.628 31.700 -0.120 0.000 0.726 4 A N 2.215 124.848 122.820 -0.312 0.000 2.565 4 A HA 0.377 4.697 4.320 -0.001 0.000 0.237 4 A C 0.652 177.994 177.584 -0.404 0.000 1.053 4 A CA 0.009 51.783 52.037 -0.437 0.000 0.755 4 A CB -0.270 18.183 19.000 -0.911 0.000 0.980 4 A HN 0.435 nan 8.150 nan 0.000 0.506 5 I N 2.794 123.246 120.570 -0.197 0.000 2.532 5 I HA 0.143 4.312 4.170 -0.001 0.000 0.292 5 I C 1.429 177.551 176.117 0.008 0.000 1.014 5 I CA 0.192 61.440 61.300 -0.087 0.000 1.340 5 I CB 0.971 38.929 38.000 -0.070 0.000 1.422 5 I HN 0.799 nan 8.210 nan 0.000 0.528 6 T N 5.094 119.632 114.554 -0.026 0.000 2.837 6 T HA 0.145 4.494 4.350 -0.001 0.000 0.248 6 T C 1.266 175.653 174.700 -0.521 0.000 1.033 6 T CA 0.419 62.414 62.100 -0.176 0.000 1.150 6 T CB -0.098 68.622 68.868 -0.247 0.000 0.865 6 T HN 0.362 nan 8.240 nan 0.000 0.425 7 L N 2.988 123.959 121.223 -0.420 0.000 2.530 7 L HA 0.100 4.440 4.340 -0.001 0.000 0.247 7 L C 1.533 178.329 176.870 -0.123 0.000 1.416 7 L CA 0.165 54.789 54.840 -0.360 0.000 1.202 7 L CB -0.510 41.475 42.059 -0.124 0.000 1.415 7 L HN 0.358 nan 8.230 nan 0.000 0.443 8 E N 0.732 120.894 120.200 -0.063 0.000 2.152 8 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 8 E C 0.629 177.307 176.600 0.130 0.000 0.983 8 E CA 0.620 57.063 56.400 0.071 0.000 0.818 8 E CB 0.210 29.969 29.700 0.098 0.000 0.758 8 E HN 0.474 nan 8.360 nan 0.000 0.467 9 N N -0.196 118.651 118.700 0.244 0.000 2.371 9 N HA 0.080 4.820 4.740 -0.001 0.000 0.291 9 N C -2.310 173.320 175.510 0.199 0.000 1.053 9 N CA -2.140 51.011 53.050 0.169 0.000 0.870 9 N CB 1.863 40.428 38.487 0.130 0.000 1.503 9 N HN -0.297 nan 8.380 nan 0.000 0.485 10 P HA -0.009 nan 4.420 nan 0.000 0.228 10 P C -0.179 177.190 177.300 0.115 0.000 1.151 10 P CA 0.963 64.141 63.100 0.130 0.000 0.770 10 P CB 0.560 32.312 31.700 0.086 0.000 0.786 11 D N -0.914 119.534 120.400 0.081 0.000 2.360 11 D HA 0.091 4.731 4.640 -0.001 0.000 0.210 11 D C 0.906 177.209 176.300 0.005 0.000 1.047 11 D CA 0.206 54.230 54.000 0.040 0.000 0.854 11 D CB 0.512 41.325 40.800 0.021 0.000 0.936 11 D HN 0.166 nan 8.370 nan 0.000 0.514 12 I N 1.017 121.585 120.570 -0.002 0.000 2.499 12 I HA 0.218 4.387 4.170 -0.001 0.000 0.296 12 I C 0.562 176.546 176.117 -0.222 0.000 0.992 12 I CA -0.498 60.700 61.300 -0.169 0.000 1.297 12 I CB 1.198 39.039 38.000 -0.265 0.000 1.410 12 I HN -0.411 nan 8.210 nan 0.000 0.507 13 K N 4.428 124.650 120.400 -0.298 0.000 2.206 13 K HA 0.450 4.770 4.320 -0.001 0.000 0.264 13 K C -1.571 174.821 176.600 -0.346 0.000 0.967 13 K CA -0.393 55.801 56.287 -0.154 0.000 0.844 13 K CB 1.410 33.881 32.500 -0.049 0.000 1.099 13 K HN 0.292 nan 8.250 nan 0.000 0.441 14 Y N 3.741 124.089 120.300 0.080 0.000 2.388 14 Y HA 0.249 4.798 4.550 -0.001 0.000 0.328 14 Y C -2.099 173.835 175.900 0.057 0.000 0.963 14 Y CA -2.804 55.324 58.100 0.047 0.000 1.240 14 Y CB 0.996 39.460 38.460 0.007 0.000 1.118 14 Y HN 0.422 nan 8.280 nan 0.000 0.484 15 P HA 0.155 nan 4.420 nan 0.000 0.276 15 P C -0.914 176.437 177.300 0.085 0.000 1.243 15 P CA -0.040 63.136 63.100 0.126 0.000 0.768 15 P CB 1.559 33.312 31.700 0.088 0.000 0.856 16 L N 4.680 125.946 121.223 0.072 0.000 2.362 16 L HA 0.464 4.804 4.340 -0.001 0.000 0.271 16 L C 0.704 177.717 176.870 0.237 0.000 1.002 16 L CA -0.749 54.095 54.840 0.006 0.000 0.818 16 L CB 1.921 43.746 42.059 -0.390 0.000 1.298 16 L HN 0.273 nan 8.230 nan 0.000 0.420 17 R N 2.012 122.646 120.500 0.224 0.000 2.410 17 R HA 0.529 4.869 4.340 -0.001 0.000 0.288 17 R C -0.829 175.659 176.300 0.314 0.000 1.051 17 R CA -0.750 55.498 56.100 0.246 0.000 1.021 17 R CB 0.629 31.000 30.300 0.118 0.000 1.032 17 R HN 0.326 nan 8.270 nan 0.000 0.481 18 L N 4.948 126.280 121.223 0.182 0.000 2.315 18 L HA 0.200 4.540 4.340 -0.001 0.000 0.283 18 L C 0.582 177.376 176.870 -0.127 0.000 1.089 18 L CA 0.349 55.064 54.840 -0.208 0.000 0.833 18 L CB 0.533 42.491 42.059 -0.169 0.000 1.170 18 L HN 0.838 nan 8.230 nan 0.000 0.442 19 I N -0.038 120.431 120.570 -0.168 0.000 3.854 19 I HA 0.454 4.624 4.170 -0.001 0.000 0.312 19 I C -0.202 175.840 176.117 -0.126 0.000 1.273 19 I CA 0.086 61.325 61.300 -0.102 0.000 1.298 19 I CB 0.388 38.352 38.000 -0.060 0.000 1.071 19 I HN 0.475 nan 8.210 nan 0.000 0.428 20 D N 1.449 121.745 120.400 -0.172 0.000 2.663 20 D HA 0.403 5.042 4.640 -0.001 0.000 0.233 20 D C -1.624 174.565 176.300 -0.185 0.000 1.240 20 D CA -0.487 53.418 54.000 -0.159 0.000 0.774 20 D CB 2.473 43.176 40.800 -0.160 0.000 1.443 20 D HN 0.148 nan 8.370 nan 0.000 0.441 21 K N 2.166 122.452 120.400 -0.189 0.000 2.656 21 K HA 0.269 4.589 4.320 -0.001 0.000 0.253 21 K C -1.488 174.963 176.600 -0.249 0.000 1.002 21 K CA -0.529 55.587 56.287 -0.286 0.000 0.880 21 K CB 1.439 33.795 32.500 -0.240 0.000 1.232 21 K HN 0.451 nan 8.250 nan 0.000 0.456 22 E N 3.463 123.499 120.200 -0.273 0.000 2.175 22 E HA 0.209 4.558 4.350 -0.001 0.000 0.278 22 E C -1.184 175.289 176.600 -0.213 0.000 0.969 22 E CA -0.800 55.480 56.400 -0.199 0.000 0.796 22 E CB 1.794 31.402 29.700 -0.153 0.000 1.104 22 E HN 0.384 nan 8.360 nan 0.000 0.395 23 V N 6.493 126.312 119.914 -0.159 0.000 2.318 23 V HA 0.161 4.280 4.120 -0.001 0.000 0.271 23 V C 0.637 176.666 176.094 -0.108 0.000 1.030 23 V CA -0.025 62.192 62.300 -0.139 0.000 0.844 23 V CB 0.706 32.454 31.823 -0.125 0.000 1.015 23 V HN 0.713 nan 8.190 nan 0.000 0.460 24 V N 4.150 124.008 119.914 -0.094 0.000 2.273 24 V HA 0.137 4.257 4.120 -0.001 0.000 0.242 24 V C 1.291 177.316 176.094 -0.116 0.000 1.035 24 V CA 1.980 64.224 62.300 -0.092 0.000 1.013 24 V CB -1.282 30.512 31.823 -0.048 0.000 0.652 24 V HN 1.192 nan 8.190 nan 0.000 0.452 25 N N -0.765 117.890 118.700 -0.075 0.000 2.989 25 N HA -0.169 4.571 4.740 -0.001 0.000 0.247 25 N C 0.563 176.053 175.510 -0.032 0.000 1.119 25 N CA 0.908 53.924 53.050 -0.056 0.000 0.755 25 N CB -2.179 36.267 38.487 -0.069 0.000 1.100 25 N HN 0.841 nan 8.380 nan 0.000 0.550 26 H N -0.836 118.214 119.070 -0.035 0.000 2.457 26 H HA -0.071 4.485 4.556 0.000 0.000 0.297 26 H C 0.863 176.163 175.328 -0.047 0.000 1.092 26 H CA 1.562 57.590 56.048 -0.033 0.000 1.309 26 H CB 0.359 30.111 29.762 -0.016 0.000 1.382 26 H HN 0.481 nan 8.280 nan 0.000 0.535 27 D N -0.850 119.606 120.400 0.092 0.000 4.428 27 D HA -0.082 4.557 4.640 -0.001 0.000 0.106 27 D C -0.534 175.773 176.300 0.011 0.000 0.401 27 D CA 0.204 54.210 54.000 0.010 0.000 0.578 27 D CB -0.748 40.041 40.800 -0.019 0.000 1.643 27 D HN 0.137 nan 8.370 nan 0.000 0.029 28 T N 0.615 115.208 114.554 0.065 0.000 2.944 28 T HA 0.836 5.186 4.350 -0.001 0.000 0.284 28 T C 0.171 174.883 174.700 0.020 0.000 1.010 28 T CA -0.663 61.492 62.100 0.092 0.000 1.025 28 T CB 2.120 71.150 68.868 0.269 0.000 1.079 28 T HN -0.007 nan 8.240 nan 0.000 0.516 29 R N 0.549 121.051 120.500 0.003 0.000 2.799 29 R HA 0.592 4.932 4.340 -0.001 0.000 0.270 29 R C -0.948 175.238 176.300 -0.190 0.000 1.010 29 R CA -0.973 54.996 56.100 -0.218 0.000 0.916 29 R CB 2.348 32.326 30.300 -0.536 0.000 1.228 29 R HN 0.628 nan 8.270 nan 0.000 0.469 30 R N 1.307 121.601 120.500 -0.343 0.000 2.513 30 R HA 0.470 4.810 4.340 -0.001 0.000 0.301 30 R C -1.373 174.713 176.300 -0.357 0.000 0.968 30 R CA -0.370 55.632 56.100 -0.164 0.000 0.872 30 R CB 0.907 31.171 30.300 -0.059 0.000 1.177 30 R HN 0.389 nan 8.270 nan 0.000 0.444 31 F N 3.021 122.983 119.950 0.021 0.000 2.458 31 F HA 0.496 5.023 4.527 -0.001 0.000 0.336 31 F C 0.392 176.153 175.800 -0.066 0.000 1.114 31 F CA -0.772 57.183 58.000 -0.075 0.000 0.987 31 F CB 1.723 40.714 39.000 -0.015 0.000 1.130 31 F HN 0.324 nan 8.300 nan 0.000 0.458 32 R N 3.455 123.904 120.500 -0.085 0.000 2.437 32 R HA 0.654 4.994 4.340 -0.001 0.000 0.310 32 R C -1.987 174.175 176.300 -0.230 0.000 0.955 32 R CA -0.393 55.686 56.100 -0.036 0.000 0.851 32 R CB 0.765 30.999 30.300 -0.110 0.000 1.161 32 R HN 0.549 nan 8.270 nan 0.000 0.446 33 F N 2.139 122.198 119.950 0.181 0.000 2.546 33 F HA 0.588 5.115 4.527 -0.001 0.000 0.320 33 F C 0.323 176.166 175.800 0.072 0.000 1.076 33 F CA -0.866 57.200 58.000 0.109 0.000 0.928 33 F CB 2.187 41.231 39.000 0.074 0.000 1.189 33 F HN 0.586 nan 8.300 nan 0.000 0.465 34 A N 3.743 126.678 122.820 0.192 0.000 2.331 34 A HA 0.653 4.973 4.320 -0.001 0.000 0.283 34 A C -0.371 177.223 177.584 0.015 0.000 1.142 34 A CA -0.479 51.622 52.037 0.107 0.000 0.812 34 A CB 0.301 19.340 19.000 0.065 0.000 1.074 34 A HN 0.781 nan 8.150 nan 0.000 0.497 35 L N 2.549 123.758 121.223 -0.023 0.000 2.454 35 L HA 0.236 4.576 4.340 -0.001 0.000 0.256 35 L C -1.260 175.489 176.870 -0.202 0.000 1.136 35 L CA -1.738 53.021 54.840 -0.134 0.000 0.804 35 L CB 0.767 42.782 42.059 -0.074 0.000 1.181 35 L HN 0.504 nan 8.230 nan 0.000 0.469 36 P HA -0.125 nan 4.420 nan 0.000 0.218 36 P C -0.153 176.969 177.300 -0.296 0.000 1.146 36 P CA 0.945 63.782 63.100 -0.439 0.000 0.813 36 P CB 0.202 31.472 31.700 -0.717 0.000 0.778 37 S N -5.769 109.796 115.700 -0.225 0.000 2.636 37 S HA 0.378 4.848 4.470 -0.001 0.000 0.266 37 S C -2.713 171.934 174.600 0.079 0.000 1.147 37 S CA -1.241 56.960 58.200 0.002 0.000 0.815 37 S CB 1.061 64.318 63.200 0.096 0.000 1.119 37 S HN -0.322 nan 8.310 nan 0.000 0.470 38 P HA 0.082 nan 4.420 nan 0.000 0.225 38 P C 0.396 177.747 177.300 0.085 0.000 1.148 38 P CA 0.986 64.136 63.100 0.084 0.000 0.779 38 P CB 0.082 31.820 31.700 0.063 0.000 0.780 39 E N -1.944 118.316 120.200 0.101 0.000 2.651 39 E HA 0.114 4.464 4.350 -0.001 0.000 0.208 39 E C -0.276 176.343 176.600 0.031 0.000 0.997 39 E CA -0.054 56.376 56.400 0.050 0.000 1.020 39 E CB -0.004 29.707 29.700 0.019 0.000 1.052 39 E HN 0.396 nan 8.360 nan 0.000 0.465 40 H N 0.096 119.144 119.070 -0.037 0.000 2.496 40 H HA 0.444 4.999 4.556 -0.001 0.000 0.342 40 H C 0.456 175.730 175.328 -0.090 0.000 1.170 40 H CA -0.407 55.604 56.048 -0.062 0.000 1.274 40 H CB 1.198 30.920 29.762 -0.068 0.000 1.538 40 H HN 0.066 nan 8.280 nan 0.000 0.542 41 I N -0.382 120.189 120.570 0.002 0.000 2.910 41 I HA 0.231 4.401 4.170 -0.001 0.000 0.310 41 I C 0.456 176.540 176.117 -0.054 0.000 1.043 41 I CA -0.890 60.371 61.300 -0.066 0.000 1.053 41 I CB 1.756 39.703 38.000 -0.090 0.000 1.242 41 I HN 0.454 nan 8.210 nan 0.000 0.452 42 L N 2.555 123.727 121.223 -0.085 0.000 1.988 42 L HA 0.158 4.497 4.340 -0.001 0.000 0.207 42 L C 1.190 178.012 176.870 -0.080 0.000 1.071 42 L CA 2.125 56.914 54.840 -0.085 0.000 0.744 42 L CB -0.357 41.664 42.059 -0.062 0.000 0.893 42 L HN 1.172 nan 8.230 nan 0.000 0.433 43 G N 0.803 109.565 108.800 -0.064 0.000 2.683 43 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.234 43 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.234 43 G C -0.856 174.021 174.900 -0.038 0.000 1.135 43 G CA 0.131 45.198 45.100 -0.056 0.000 0.975 43 G HN 0.302 nan 8.290 nan 0.000 0.511 44 L N 1.243 122.448 121.223 -0.030 0.000 2.377 44 L HA 0.719 5.059 4.340 -0.001 0.000 0.270 44 L C -2.136 174.724 176.870 -0.016 0.000 0.991 44 L CA -1.918 52.913 54.840 -0.016 0.000 0.851 44 L CB 1.530 43.591 42.059 0.002 0.000 1.218 44 L HN 0.003 nan 8.230 nan 0.000 0.420 45 P HA 0.034 nan 4.420 nan 0.000 0.266 45 P C -0.783 176.523 177.300 0.010 0.000 1.193 45 P CA -0.191 62.901 63.100 -0.014 0.000 0.770 45 P CB 0.486 32.177 31.700 -0.016 0.000 0.836 46 V N 2.610 122.536 119.914 0.018 0.000 2.529 46 V HA 0.346 4.466 4.120 -0.001 0.000 0.292 46 V C 1.558 177.713 176.094 0.101 0.000 1.028 46 V CA 1.654 63.988 62.300 0.058 0.000 1.074 46 V CB -0.168 31.707 31.823 0.087 0.000 0.958 46 V HN 1.045 nan 8.190 nan 0.000 0.481 47 G N 3.599 112.481 108.800 0.137 0.000 2.253 47 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.209 47 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.209 47 G C 0.110 175.183 174.900 0.289 0.000 0.997 47 G CA -0.147 45.119 45.100 0.276 0.000 0.640 47 G HN 0.594 nan 8.290 nan 0.000 0.496 48 Q N 0.686 120.564 119.800 0.131 0.000 2.204 48 Q HA 0.605 4.944 4.340 -0.001 0.000 0.254 48 Q C 0.151 176.175 176.000 0.040 0.000 0.981 48 Q CA -0.740 55.102 55.803 0.065 0.000 0.897 48 Q CB 1.280 30.008 28.738 -0.017 0.000 1.273 48 Q HN 0.752 nan 8.270 nan 0.000 0.464 49 H N -0.770 118.287 119.070 -0.022 0.000 2.896 49 H HA 0.706 5.261 4.556 -0.000 0.000 0.318 49 H C -0.698 174.561 175.328 -0.115 0.000 1.409 49 H CA -1.007 54.985 56.048 -0.093 0.000 1.328 49 H CB 0.868 30.526 29.762 -0.174 0.000 1.940 49 H HN 0.524 nan 8.280 nan 0.000 0.665 50 I N -2.208 118.370 120.570 0.013 0.000 3.067 50 I HA 0.521 4.690 4.170 -0.001 0.000 0.312 50 I C -1.537 174.496 176.117 -0.140 0.000 1.073 50 I CA -1.370 59.913 61.300 -0.029 0.000 1.016 50 I CB 1.366 39.415 38.000 0.083 0.000 1.227 50 I HN 0.429 nan 8.210 nan 0.000 0.456 51 Y N 2.315 122.668 120.300 0.089 0.000 2.446 51 Y HA 0.769 5.317 4.550 -0.003 0.000 0.345 51 Y C -0.914 174.946 175.900 -0.067 0.000 0.984 51 Y CA -0.842 57.286 58.100 0.047 0.000 1.058 51 Y CB 1.909 40.394 38.460 0.043 0.000 1.220 51 Y HN 0.389 nan 8.280 nan 0.000 0.455 52 L N 2.587 123.876 121.223 0.110 0.000 2.346 52 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 52 L C -0.466 176.409 176.870 0.009 0.000 1.007 52 L CA -0.753 54.021 54.840 -0.110 0.000 0.818 52 L CB 1.897 43.812 42.059 -0.240 0.000 1.284 52 L HN 0.715 nan 8.230 nan 0.000 0.424 53 S N 1.397 117.077 115.700 -0.033 0.000 2.548 53 S HA 1.016 5.486 4.470 -0.001 0.000 0.276 53 S C -0.827 173.717 174.600 -0.094 0.000 1.129 53 S CA -0.479 57.691 58.200 -0.050 0.000 0.931 53 S CB 2.177 65.355 63.200 -0.036 0.000 1.068 53 S HN 0.954 nan 8.310 nan 0.000 0.480 54 A N 1.855 124.573 122.820 -0.170 0.000 2.593 54 A HA 0.843 5.163 4.320 -0.001 0.000 0.290 54 A C -1.011 176.414 177.584 -0.265 0.000 1.126 54 A CA -1.039 50.836 52.037 -0.271 0.000 0.695 54 A CB 1.426 20.060 19.000 -0.610 0.000 1.290 54 A HN 0.885 nan 8.150 nan 0.000 0.414 55 R N 0.640 120.993 120.500 -0.245 0.000 2.198 55 R HA 0.644 4.983 4.340 -0.001 0.000 0.339 55 R C -1.554 174.610 176.300 -0.227 0.000 1.020 55 R CA -0.104 55.898 56.100 -0.163 0.000 0.864 55 R CB 0.165 30.419 30.300 -0.077 0.000 1.105 55 R HN 0.590 nan 8.270 nan 0.000 0.463 56 I N 4.105 124.556 120.570 -0.199 0.000 2.466 56 I HA 0.155 4.325 4.170 -0.001 0.000 0.289 56 I C -0.404 175.680 176.117 -0.055 0.000 1.026 56 I CA -0.662 60.541 61.300 -0.162 0.000 1.078 56 I CB 2.117 39.978 38.000 -0.231 0.000 1.249 56 I HN 0.718 nan 8.210 nan 0.000 0.429 57 D N 5.196 125.596 120.400 0.000 0.000 2.701 57 D HA -0.214 4.425 4.640 -0.001 0.000 0.235 57 D C 1.126 177.423 176.300 -0.005 0.000 1.155 57 D CA 1.447 55.454 54.000 0.012 0.000 0.649 57 D CB -1.112 39.700 40.800 0.021 0.000 1.050 57 D HN 1.172 nan 8.370 nan 0.000 0.425 58 G N -0.351 108.442 108.800 -0.012 0.000 2.155 58 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.257 58 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.257 58 G C 0.101 174.984 174.900 -0.029 0.000 0.983 58 G CA 0.586 45.676 45.100 -0.017 0.000 0.676 58 G HN 0.595 nan 8.290 nan 0.000 0.528 59 N N -1.103 117.571 118.700 -0.044 0.000 2.265 59 N HA 0.635 5.374 4.740 -0.001 0.000 0.300 59 N C -0.642 174.823 175.510 -0.076 0.000 1.148 59 N CA -0.949 52.070 53.050 -0.051 0.000 0.772 59 N CB 1.842 40.303 38.487 -0.043 0.000 1.434 59 N HN 0.199 nan 8.380 nan 0.000 0.481 60 L N 2.547 123.726 121.223 -0.073 0.000 2.319 60 L HA 0.529 4.868 4.340 -0.001 0.000 0.280 60 L C -0.774 176.040 176.870 -0.094 0.000 1.099 60 L CA -0.143 54.645 54.840 -0.087 0.000 0.828 60 L CB 0.628 42.642 42.059 -0.075 0.000 1.150 60 L HN 0.352 nan 8.230 nan 0.000 0.442 61 V N 6.578 126.421 119.914 -0.118 0.000 2.735 61 V HA 0.706 4.825 4.120 -0.001 0.000 0.310 61 V C -0.684 175.358 176.094 -0.087 0.000 1.061 61 V CA -0.508 61.731 62.300 -0.100 0.000 0.913 61 V CB 1.984 33.748 31.823 -0.098 0.000 1.005 61 V HN 0.743 nan 8.190 nan 0.000 0.428 62 I N 6.269 126.802 120.570 -0.062 0.000 2.533 62 I HA 0.747 4.917 4.170 -0.001 0.000 0.290 62 I C -0.390 175.754 176.117 0.045 0.000 1.056 62 I CA -0.688 60.596 61.300 -0.027 0.000 1.057 62 I CB 2.181 40.109 38.000 -0.120 0.000 1.240 62 I HN 0.550 nan 8.210 nan 0.000 0.423 63 R N 5.081 125.672 120.500 0.151 0.000 2.707 63 R HA 0.553 4.893 4.340 -0.001 0.000 0.272 63 R C -2.964 173.336 176.300 0.001 0.000 1.011 63 R CA -1.799 54.340 56.100 0.065 0.000 0.893 63 R CB 2.552 32.844 30.300 -0.014 0.000 1.233 63 R HN 0.248 nan 8.270 nan 0.000 0.464 64 P HA 0.453 nan 4.420 nan 0.000 0.290 64 P C -1.416 175.369 177.300 -0.857 0.000 1.275 64 P CA -0.415 62.345 63.100 -0.566 0.000 0.841 64 P CB 0.959 32.221 31.700 -0.729 0.000 1.042 65 Y N -1.010 119.178 120.300 -0.187 0.000 2.479 65 Y HA 0.310 4.861 4.550 0.002 0.000 0.338 65 Y C 0.186 176.049 175.900 -0.061 0.000 1.055 65 Y CA -0.487 57.544 58.100 -0.116 0.000 1.023 65 Y CB 2.048 40.450 38.460 -0.097 0.000 1.287 65 Y HN 0.132 nan 8.280 nan 0.000 0.447 66 T N 5.465 120.063 114.554 0.074 0.000 2.770 66 T HA 0.371 4.721 4.350 -0.001 0.000 0.297 66 T C -2.608 172.147 174.700 0.091 0.000 0.997 66 T CA -1.593 60.533 62.100 0.043 0.000 0.949 66 T CB 0.751 69.574 68.868 -0.075 0.000 0.941 66 T HN 0.173 nan 8.240 nan 0.000 0.457 67 P HA 0.165 nan 4.420 nan 0.000 0.271 67 P C 0.614 177.971 177.300 0.095 0.000 1.233 67 P CA -0.388 62.797 63.100 0.141 0.000 0.789 67 P CB 0.766 32.562 31.700 0.160 0.000 0.951 68 V N -0.403 119.582 119.914 0.119 0.000 3.565 68 V HA -0.004 4.115 4.120 -0.001 0.000 0.260 68 V C 1.030 177.180 176.094 0.094 0.000 1.231 68 V CA 0.932 63.288 62.300 0.093 0.000 1.100 68 V CB -0.074 31.819 31.823 0.116 0.000 0.807 68 V HN 0.693 nan 8.190 nan 0.000 0.454 69 S N 0.467 116.234 115.700 0.113 0.000 2.661 69 S HA 0.607 5.077 4.470 -0.001 0.000 0.265 69 S C 0.184 174.782 174.600 -0.004 0.000 1.225 69 S CA 0.166 58.409 58.200 0.072 0.000 0.986 69 S CB 1.644 64.874 63.200 0.050 0.000 1.008 69 S HN 0.551 nan 8.310 nan 0.000 0.565 70 S N -1.044 114.615 115.700 -0.068 0.000 2.806 70 S HA 0.477 4.946 4.470 -0.001 0.000 0.306 70 S C -0.502 174.035 174.600 -0.106 0.000 1.167 70 S CA -0.700 57.462 58.200 -0.063 0.000 0.847 70 S CB 0.791 63.964 63.200 -0.044 0.000 1.216 70 S HN 0.506 nan 8.310 nan 0.000 0.532 71 D N 0.607 120.958 120.400 -0.080 0.000 2.378 71 D HA 0.122 4.761 4.640 -0.001 0.000 0.227 71 D C 0.421 176.664 176.300 -0.094 0.000 1.012 71 D CA 0.667 54.614 54.000 -0.089 0.000 0.905 71 D CB -0.176 40.583 40.800 -0.069 0.000 0.895 71 D HN 0.464 nan 8.370 nan 0.000 0.532 72 D N 0.091 120.438 120.400 -0.089 0.000 2.271 72 D HA -0.031 4.609 4.640 -0.001 0.000 0.206 72 D C 0.459 176.696 176.300 -0.105 0.000 0.967 72 D CA 0.422 54.377 54.000 -0.073 0.000 0.867 72 D CB 0.099 40.872 40.800 -0.045 0.000 0.960 72 D HN 0.178 nan 8.370 nan 0.000 0.509 73 D N 1.167 121.457 120.400 -0.184 0.000 2.361 73 D HA 0.156 4.796 4.640 -0.001 0.000 0.239 73 D C 0.386 176.489 176.300 -0.328 0.000 1.200 73 D CA 0.575 54.364 54.000 -0.352 0.000 0.915 73 D CB 0.941 41.339 40.800 -0.671 0.000 1.170 73 D HN -0.046 nan 8.370 nan 0.000 0.444 74 K N -0.619 119.606 120.400 -0.292 0.000 2.535 74 K HA 0.448 4.767 4.320 -0.001 0.000 0.251 74 K C 0.242 176.828 176.600 -0.023 0.000 0.942 74 K CA -0.679 55.533 56.287 -0.125 0.000 0.798 74 K CB 2.412 34.892 32.500 -0.034 0.000 1.267 74 K HN 0.570 nan 8.250 nan 0.000 0.434 75 G N 2.114 110.915 108.800 0.003 0.000 2.179 75 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 75 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 75 G C 0.179 175.191 174.900 0.188 0.000 0.977 75 G CA 1.068 46.231 45.100 0.104 0.000 0.641 75 G HN 0.705 nan 8.290 nan 0.000 0.533 76 F N -3.536 116.425 119.950 0.019 0.000 3.020 76 F HA 0.380 4.907 4.527 -0.001 0.000 0.392 76 F C 1.338 177.163 175.800 0.042 0.000 1.018 76 F CA 0.500 58.516 58.000 0.027 0.000 1.045 76 F CB -0.259 38.761 39.000 0.034 0.000 1.261 76 F HN 0.247 nan 8.300 nan 0.000 0.549 77 V N 1.667 121.239 119.914 -0.568 0.000 2.277 77 V HA -0.334 3.786 4.120 -0.001 0.000 0.200 77 V C -0.717 175.278 176.094 -0.165 0.000 1.008 77 V CA 2.214 64.235 62.300 -0.465 0.000 1.323 77 V CB -1.590 30.064 31.823 -0.281 0.000 1.398 77 V HN 0.508 nan 8.190 nan 0.000 0.624 78 D N -0.418 119.983 120.400 0.003 0.000 2.336 78 D HA 0.588 5.227 4.640 -0.001 0.000 0.248 78 D C -0.899 175.673 176.300 0.454 0.000 1.326 78 D CA -0.318 53.825 54.000 0.238 0.000 0.973 78 D CB 1.558 42.495 40.800 0.228 0.000 1.255 78 D HN 0.016 nan 8.370 nan 0.000 0.558 79 L N 2.140 123.606 121.223 0.405 0.000 2.356 79 L HA 0.600 4.939 4.340 -0.001 0.000 0.277 79 L C -0.556 176.507 176.870 0.323 0.000 0.996 79 L CA -1.198 53.869 54.840 0.379 0.000 0.822 79 L CB 1.936 44.198 42.059 0.338 0.000 1.256 79 L HN 0.205 nan 8.230 nan 0.000 0.413 80 V N 2.104 122.231 119.914 0.354 0.000 2.680 80 V HA 0.703 4.822 4.120 -0.001 0.000 0.309 80 V C -0.709 175.558 176.094 0.289 0.000 1.052 80 V CA -0.622 61.852 62.300 0.289 0.000 0.908 80 V CB 2.246 34.201 31.823 0.219 0.000 1.001 80 V HN 0.456 nan 8.190 nan 0.000 0.431 81 I N 3.788 124.492 120.570 0.224 0.000 2.339 81 I HA 0.668 4.837 4.170 -0.001 0.000 0.290 81 I C -0.084 176.163 176.117 0.218 0.000 0.994 81 I CA -0.451 60.965 61.300 0.194 0.000 1.191 81 I CB 1.388 39.469 38.000 0.136 0.000 1.343 81 I HN 0.804 nan 8.210 nan 0.000 0.458 82 K N 5.196 125.747 120.400 0.252 0.000 2.376 82 K HA 0.558 4.877 4.320 -0.001 0.000 0.257 82 K C -1.217 175.494 176.600 0.185 0.000 0.939 82 K CA -0.466 55.982 56.287 0.267 0.000 0.809 82 K CB 1.679 34.460 32.500 0.467 0.000 1.121 82 K HN 0.290 nan 8.250 nan 0.000 0.425 83 V N 5.368 125.346 119.914 0.106 0.000 2.461 83 V HA 0.216 4.335 4.120 -0.001 0.000 0.275 83 V C -0.601 175.423 176.094 -0.117 0.000 1.047 83 V CA -0.646 61.606 62.300 -0.080 0.000 0.955 83 V CB 0.506 32.203 31.823 -0.209 0.000 0.988 83 V HN 0.654 nan 8.190 nan 0.000 0.471 84 Y N 5.908 126.066 120.300 -0.236 0.000 2.330 84 Y HA 0.572 5.123 4.550 0.000 0.000 0.336 84 Y C -0.691 175.026 175.900 -0.305 0.000 1.036 84 Y CA -2.042 55.979 58.100 -0.132 0.000 1.125 84 Y CB 1.178 39.641 38.460 0.005 0.000 1.194 84 Y HN 0.519 nan 8.280 nan 0.000 0.469 85 F N 5.655 125.692 119.950 0.143 0.000 2.309 85 F HA 0.395 4.925 4.527 0.005 0.000 0.366 85 F C 0.290 176.187 175.800 0.161 0.000 1.104 85 F CA -0.909 57.159 58.000 0.112 0.000 1.179 85 F CB 0.557 39.559 39.000 0.003 0.000 1.437 85 F HN 0.303 nan 8.300 nan 0.000 0.528 86 K N 3.155 123.764 120.400 0.349 0.000 2.436 86 K HA 0.012 4.331 4.320 -0.001 0.000 0.275 86 K C 0.449 177.053 176.600 0.008 0.000 0.999 86 K CA -0.066 56.312 56.287 0.152 0.000 0.980 86 K CB 0.402 32.529 32.500 -0.622 0.000 0.919 86 K HN 0.618 nan 8.250 nan 0.000 0.484 87 D N 0.926 121.388 120.400 0.103 0.000 2.447 87 D HA 0.005 4.645 4.640 -0.001 0.000 0.265 87 D C -0.345 176.050 176.300 0.157 0.000 1.250 87 D CA -0.190 53.881 54.000 0.118 0.000 1.046 87 D CB 0.610 41.486 40.800 0.125 0.000 1.095 87 D HN 0.554 nan 8.370 nan 0.000 0.555 88 T N -0.657 114.016 114.554 0.199 0.000 4.040 88 T HA -0.185 4.165 4.350 -0.001 0.000 0.341 88 T C 0.008 174.914 174.700 0.344 0.000 0.758 88 T CA 1.205 63.444 62.100 0.232 0.000 1.893 88 T CB -2.053 66.924 68.868 0.181 0.000 1.886 88 T HN 0.520 nan 8.240 nan 0.000 0.833 89 H N -0.548 118.586 119.070 0.108 0.000 3.424 89 H HA 0.267 4.823 4.556 -0.001 0.000 0.249 89 H C -1.292 174.099 175.328 0.107 0.000 1.664 89 H CA -1.679 54.426 56.048 0.095 0.000 1.629 89 H CB 0.487 30.306 29.762 0.095 0.000 1.444 89 H HN -0.032 nan 8.280 nan 0.000 0.927 90 P HA -0.066 nan 4.420 nan 0.000 0.218 90 P C -0.198 177.220 177.300 0.198 0.000 1.149 90 P CA 1.435 64.626 63.100 0.152 0.000 0.817 90 P CB 0.325 32.085 31.700 0.101 0.000 0.785 91 K N 0.700 121.203 120.400 0.172 0.000 2.307 91 K HA 0.258 4.578 4.320 -0.001 0.000 0.263 91 K C -0.217 176.489 176.600 0.177 0.000 0.973 91 K CA -1.314 55.003 56.287 0.050 0.000 0.846 91 K CB 0.186 32.645 32.500 -0.067 0.000 1.100 91 K HN -0.113 nan 8.250 nan 0.000 0.438 92 F N 1.652 121.643 119.950 0.068 0.000 1.879 92 F HA -0.223 4.300 4.527 -0.006 0.000 0.423 92 F C -0.898 174.935 175.800 0.055 0.000 0.680 92 F CA -0.825 57.202 58.000 0.046 0.000 0.932 92 F CB -1.108 37.905 39.000 0.022 0.000 0.793 92 F HN 0.517 nan 8.300 nan 0.000 0.546 93 P HA -0.367 nan 4.420 nan 0.000 0.220 93 P C 1.285 178.665 177.300 0.133 0.000 0.885 93 P CA 3.705 66.897 63.100 0.154 0.000 1.045 93 P CB -0.033 31.724 31.700 0.095 0.000 0.724 94 A N -1.538 121.348 122.820 0.110 0.000 2.239 94 A HA 0.378 4.697 4.320 -0.001 0.000 0.209 94 A C 1.253 178.889 177.584 0.087 0.000 1.171 94 A CA 1.103 53.193 52.037 0.088 0.000 0.768 94 A CB -1.390 17.647 19.000 0.062 0.000 0.790 94 A HN 0.508 nan 8.150 nan 0.000 0.478 95 G N -1.373 107.490 108.800 0.104 0.000 2.601 95 G HA2 0.144 4.103 3.960 -0.001 0.000 0.261 95 G HA3 0.144 4.103 3.960 -0.001 0.000 0.261 95 G C 0.447 175.373 174.900 0.043 0.000 1.289 95 G CA -0.169 44.994 45.100 0.105 0.000 0.920 95 G HN 1.515 nan 8.290 nan 0.000 0.571 96 G N -1.225 107.595 108.800 0.033 0.000 2.400 96 G HA2 0.594 4.554 3.960 -0.001 0.000 0.333 96 G HA3 0.594 4.554 3.960 -0.001 0.000 0.333 96 G C 0.688 175.562 174.900 -0.043 0.000 1.143 96 G CA 0.438 45.518 45.100 -0.034 0.000 0.914 96 G HN 0.736 nan 8.290 nan 0.000 0.480 97 K N 0.766 121.144 120.400 -0.037 0.000 1.973 97 K HA -0.103 4.217 4.320 -0.001 0.000 0.210 97 K C 2.415 179.009 176.600 -0.011 0.000 1.045 97 K CA 1.529 57.801 56.287 -0.026 0.000 0.937 97 K CB -0.151 32.326 32.500 -0.039 0.000 0.721 97 K HN 0.483 nan 8.250 nan 0.000 0.438 98 M N 1.270 120.872 119.600 0.003 0.000 2.132 98 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 98 M C 2.078 178.392 176.300 0.023 0.000 1.065 98 M CA 1.779 57.105 55.300 0.042 0.000 1.122 98 M CB -0.185 32.478 32.600 0.106 0.000 1.365 98 M HN 0.152 nan 8.290 nan 0.000 0.411 99 S N -0.055 115.634 115.700 -0.018 0.000 2.353 99 S HA -0.261 4.209 4.470 -0.001 0.000 0.222 99 S C 1.885 176.238 174.600 -0.413 0.000 1.035 99 S CA 1.656 59.772 58.200 -0.139 0.000 1.025 99 S CB -1.181 61.967 63.200 -0.087 0.000 0.902 99 S HN 0.701 nan 8.310 nan 0.000 0.440 100 Q N -0.198 119.239 119.800 -0.606 0.000 2.124 100 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 100 Q C 2.041 178.037 176.000 -0.007 0.000 0.977 100 Q CA 1.669 57.135 55.803 -0.561 0.000 0.850 100 Q CB -0.405 28.168 28.738 -0.274 0.000 0.901 100 Q HN 0.803 nan 8.270 nan 0.000 0.429 101 Y N 1.322 121.564 120.300 -0.095 0.000 2.200 101 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 101 Y C 1.884 177.774 175.900 -0.016 0.000 1.137 101 Y CA 1.202 59.287 58.100 -0.026 0.000 1.163 101 Y CB -0.165 38.272 38.460 -0.039 0.000 0.988 101 Y HN -0.021 nan 8.280 nan 0.000 0.518 102 L N 0.217 121.406 121.223 -0.056 0.000 2.012 102 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 102 L C 2.476 179.329 176.870 -0.028 0.000 1.073 102 L CA 1.920 56.593 54.840 -0.278 0.000 0.748 102 L CB -0.638 41.030 42.059 -0.652 0.000 0.891 102 L HN 0.211 nan 8.230 nan 0.000 0.431 103 E N -0.399 119.937 120.200 0.226 0.000 2.265 103 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 103 E C 2.146 178.878 176.600 0.220 0.000 0.996 103 E CA 1.299 57.962 56.400 0.437 0.000 0.832 103 E CB -0.032 30.084 29.700 0.693 0.000 0.756 103 E HN 0.211 nan 8.360 nan 0.000 0.491 104 S N -0.679 115.068 115.700 0.079 0.000 2.470 104 S HA 0.157 4.626 4.470 -0.001 0.000 0.225 104 S C 0.713 175.261 174.600 -0.086 0.000 1.006 104 S CA -0.117 58.074 58.200 -0.015 0.000 0.934 104 S CB -0.143 63.000 63.200 -0.095 0.000 0.778 104 S HN 0.275 nan 8.310 nan 0.000 0.517 105 M N 2.269 121.785 119.600 -0.139 0.000 2.228 105 M HA 0.041 4.520 4.480 -0.001 0.000 0.303 105 M C 0.265 176.553 176.300 -0.021 0.000 1.099 105 M CA 0.712 55.940 55.300 -0.121 0.000 1.171 105 M CB 0.242 32.782 32.600 -0.100 0.000 1.412 105 M HN 0.107 nan 8.290 nan 0.000 0.447 106 K N 1.413 121.805 120.400 -0.013 0.000 2.385 106 K HA 0.501 4.821 4.320 -0.001 0.000 0.248 106 K C -0.941 175.662 176.600 0.006 0.000 0.955 106 K CA -0.912 55.375 56.287 0.000 0.000 0.816 106 K CB 1.534 34.033 32.500 -0.003 0.000 1.250 106 K HN 0.503 nan 8.250 nan 0.000 0.434 107 I N 1.916 122.482 120.570 -0.006 0.000 2.828 107 I HA -0.092 4.077 4.170 -0.001 0.000 0.292 107 I C 1.291 177.409 176.117 0.003 0.000 1.206 107 I CA 2.023 63.314 61.300 -0.015 0.000 1.420 107 I CB -0.581 37.400 38.000 -0.032 0.000 1.368 107 I HN 1.190 nan 8.210 nan 0.000 0.556 108 G N 5.216 114.026 108.800 0.017 0.000 2.238 108 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 108 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 108 G C 0.093 175.031 174.900 0.064 0.000 0.996 108 G CA -0.406 44.716 45.100 0.036 0.000 0.632 108 G HN 0.539 nan 8.290 nan 0.000 0.503 109 D N 1.833 122.274 120.400 0.068 0.000 2.382 109 D HA 0.499 5.139 4.640 -0.001 0.000 0.240 109 D C 1.155 177.556 176.300 0.167 0.000 1.146 109 D CA 1.240 55.296 54.000 0.093 0.000 0.897 109 D CB 1.191 42.029 40.800 0.063 0.000 1.197 109 D HN 0.561 nan 8.370 nan 0.000 0.432 110 T N -1.603 113.053 114.554 0.170 0.000 2.949 110 T HA 0.768 5.117 4.350 -0.001 0.000 0.287 110 T C -0.013 174.827 174.700 0.234 0.000 1.034 110 T CA -0.899 61.333 62.100 0.219 0.000 1.018 110 T CB 1.414 70.373 68.868 0.151 0.000 1.135 110 T HN 0.380 nan 8.240 nan 0.000 0.532 111 I N -0.266 120.440 120.570 0.226 0.000 2.827 111 I HA 0.392 4.561 4.170 -0.001 0.000 0.298 111 I C -1.208 175.022 176.117 0.189 0.000 1.235 111 I CA -0.929 60.473 61.300 0.171 0.000 1.021 111 I CB 2.363 40.427 38.000 0.108 0.000 1.259 111 I HN 0.797 nan 8.210 nan 0.000 0.427 112 E N 5.662 125.941 120.200 0.132 0.000 2.223 112 E HA 0.293 4.642 4.350 -0.001 0.000 0.282 112 E C -1.615 175.105 176.600 0.199 0.000 1.046 112 E CA -0.228 56.275 56.400 0.173 0.000 0.857 112 E CB 0.939 30.689 29.700 0.084 0.000 1.055 112 E HN 0.207 nan 8.360 nan 0.000 0.409 113 F N 2.308 122.285 119.950 0.045 0.000 2.436 113 F HA 0.407 4.935 4.527 0.001 0.000 0.340 113 F C 0.501 176.417 175.800 0.192 0.000 1.113 113 F CA -0.713 57.334 58.000 0.078 0.000 1.022 113 F CB 1.397 40.410 39.000 0.022 0.000 1.128 113 F HN 0.244 nan 8.300 nan 0.000 0.466 114 R N 1.583 122.283 120.500 0.333 0.000 2.628 114 R HA 0.812 5.152 4.340 -0.001 0.000 0.288 114 R C -0.793 175.666 176.300 0.265 0.000 0.980 114 R CA -0.587 55.698 56.100 0.308 0.000 0.891 114 R CB 1.983 32.422 30.300 0.232 0.000 1.188 114 R HN 0.897 nan 8.270 nan 0.000 0.450 115 G N 3.110 112.047 108.800 0.229 0.000 2.349 115 G HA2 0.307 4.266 3.960 -0.001 0.000 0.294 115 G HA3 0.307 4.266 3.960 -0.001 0.000 0.294 115 G C -3.216 171.738 174.900 0.090 0.000 1.380 115 G CA -0.912 44.267 45.100 0.131 0.000 0.811 115 G HN 0.398 nan 8.290 nan 0.000 0.519 116 P HA 0.383 nan 4.420 nan 0.000 0.276 116 P C -0.726 176.528 177.300 -0.077 0.000 1.244 116 P CA -0.427 62.649 63.100 -0.040 0.000 0.801 116 P CB 1.210 32.887 31.700 -0.038 0.000 1.006 117 N N -0.404 118.137 118.700 -0.266 0.000 2.240 117 N HA 0.705 5.445 4.740 -0.001 0.000 0.302 117 N C -1.187 174.029 175.510 -0.490 0.000 1.106 117 N CA -0.123 52.718 53.050 -0.350 0.000 0.778 117 N CB 1.735 39.960 38.487 -0.436 0.000 1.431 117 N HN 0.725 nan 8.380 nan 0.000 0.479 118 G N 0.773 109.500 108.800 -0.122 0.000 2.453 118 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.665 118 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.665 118 G C -0.668 174.329 174.900 0.163 0.000 1.411 118 G CA -0.745 44.428 45.100 0.122 0.000 0.889 118 G HN 0.416 nan 8.290 nan 0.000 0.651 119 L N 0.440 121.826 121.223 0.272 0.000 2.529 119 L HA 0.453 4.792 4.340 -0.001 0.000 0.223 119 L C 1.226 178.181 176.870 0.142 0.000 1.113 119 L CA 0.599 55.582 54.840 0.238 0.000 0.861 119 L CB -0.374 41.874 42.059 0.315 0.000 1.012 119 L HN 0.613 nan 8.230 nan 0.000 0.461 120 L N -0.299 120.959 121.223 0.059 0.000 2.329 120 L HA 0.667 5.006 4.340 -0.001 0.000 0.279 120 L C -1.230 175.651 176.870 0.018 0.000 1.014 120 L CA -0.416 54.325 54.840 -0.164 0.000 0.814 120 L CB 1.988 43.572 42.059 -0.791 0.000 1.257 120 L HN -0.332 nan 8.230 nan 0.000 0.424 121 V N 4.221 124.152 119.914 0.028 0.000 2.623 121 V HA 0.266 4.385 4.120 -0.001 0.000 0.304 121 V C -1.321 174.771 176.094 -0.004 0.000 1.054 121 V CA -0.578 61.739 62.300 0.029 0.000 0.882 121 V CB 1.687 33.508 31.823 -0.003 0.000 1.002 121 V HN 0.608 nan 8.190 nan 0.000 0.424 122 Y N 3.409 123.591 120.300 -0.197 0.000 2.350 122 Y HA 0.353 4.903 4.550 -0.001 0.000 0.340 122 Y C 1.135 176.857 175.900 -0.297 0.000 1.006 122 Y CA -0.172 57.659 58.100 -0.448 0.000 1.166 122 Y CB 1.560 39.720 38.460 -0.500 0.000 1.168 122 Y HN 0.736 nan 8.280 nan 0.000 0.502 123 Q N 4.179 123.539 119.800 -0.733 0.000 2.384 123 Q HA 0.324 4.664 4.340 -0.001 0.000 0.207 123 Q C 0.397 175.950 176.000 -0.745 0.000 0.904 123 Q CA 0.432 55.894 55.803 -0.569 0.000 0.933 123 Q CB 0.621 29.163 28.738 -0.327 0.000 1.077 123 Q HN 1.026 nan 8.270 nan 0.000 0.522 124 G N 1.374 109.318 108.800 -1.428 0.000 2.617 124 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.686 124 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.686 124 G C -0.770 173.790 174.900 -0.566 0.000 1.214 124 G CA -0.763 43.755 45.100 -0.968 0.000 0.796 124 G HN 0.006 nan 8.290 nan 0.000 0.654 125 K N -0.879 119.373 120.400 -0.245 0.000 3.077 125 K HA -0.184 4.135 4.320 -0.001 0.000 0.264 125 K C 1.687 178.299 176.600 0.020 0.000 1.008 125 K CA 2.331 58.572 56.287 -0.077 0.000 0.740 125 K CB -1.815 30.622 32.500 -0.106 0.000 1.273 125 K HN 2.845 nan 8.250 nan 0.000 0.477 126 G N -0.608 108.305 108.800 0.188 0.000 2.184 126 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.264 126 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.264 126 G C -0.126 174.934 174.900 0.268 0.000 0.975 126 G CA 0.861 46.157 45.100 0.326 0.000 0.642 126 G HN 0.465 nan 8.290 nan 0.000 0.536 127 K N 0.066 120.469 120.400 0.004 0.000 2.248 127 K HA 0.656 4.976 4.320 -0.001 0.000 0.281 127 K C -0.773 175.784 176.600 -0.071 0.000 1.054 127 K CA -0.546 55.750 56.287 0.015 0.000 0.903 127 K CB 0.978 33.439 32.500 -0.066 0.000 1.077 127 K HN 0.052 nan 8.250 nan 0.000 0.474 128 F N 1.502 121.487 119.950 0.057 0.000 2.458 128 F HA 0.416 4.943 4.527 -0.000 0.000 0.336 128 F C 0.193 175.983 175.800 -0.017 0.000 1.114 128 F CA -0.941 57.091 58.000 0.053 0.000 0.987 128 F CB 1.870 40.883 39.000 0.021 0.000 1.130 128 F HN 0.567 nan 8.300 nan 0.000 0.458 129 A N 5.998 128.879 122.820 0.103 0.000 2.273 129 A HA 0.768 5.088 4.320 -0.001 0.000 0.320 129 A C -0.615 176.992 177.584 0.038 0.000 1.358 129 A CA -0.420 51.643 52.037 0.044 0.000 0.910 129 A CB -0.275 18.724 19.000 -0.002 0.000 1.159 129 A HN 0.716 nan 8.150 nan 0.000 0.526 130 I N 2.078 122.670 120.570 0.036 0.000 2.530 130 I HA 0.498 4.667 4.170 -0.001 0.000 0.297 130 I C 0.023 176.171 176.117 0.051 0.000 1.011 130 I CA -0.759 60.553 61.300 0.019 0.000 1.107 130 I CB 2.126 40.120 38.000 -0.010 0.000 1.285 130 I HN 0.646 nan 8.210 nan 0.000 0.436 131 R N 5.619 126.165 120.500 0.077 0.000 2.589 131 R HA 0.467 4.806 4.340 -0.001 0.000 0.293 131 R C -2.039 174.322 176.300 0.101 0.000 0.963 131 R CA -1.367 54.779 56.100 0.076 0.000 0.905 131 R CB 1.502 31.845 30.300 0.071 0.000 1.144 131 R HN 0.375 nan 8.270 nan 0.000 0.459 132 P HA 0.017 nan 4.420 nan 0.000 0.204 132 P C -0.260 177.073 177.300 0.056 0.000 1.180 132 P CA 0.967 64.108 63.100 0.068 0.000 0.897 132 P CB 0.339 32.067 31.700 0.048 0.000 0.737 133 D N -2.070 118.355 120.400 0.042 0.000 2.525 133 D HA 0.161 4.800 4.640 -0.001 0.000 0.248 133 D C 0.729 177.049 176.300 0.035 0.000 1.000 133 D CA 0.253 54.273 54.000 0.033 0.000 0.923 133 D CB 0.314 41.128 40.800 0.024 0.000 1.101 133 D HN -0.036 nan 8.370 nan 0.000 0.493 134 K N 0.795 121.215 120.400 0.035 0.000 2.577 134 K HA 0.136 4.456 4.320 -0.001 0.000 0.267 134 K C -1.978 174.640 176.600 0.029 0.000 0.979 134 K CA -0.417 55.889 56.287 0.032 0.000 0.942 134 K CB 1.044 33.559 32.500 0.025 0.000 1.343 134 K HN 0.358 nan 8.250 nan 0.000 0.436 135 K N 1.230 121.648 120.400 0.031 0.000 4.309 135 K HA -0.075 4.245 4.320 -0.001 0.000 0.894 135 K C -1.362 175.256 176.600 0.029 0.000 1.957 135 K CA 0.565 56.867 56.287 0.026 0.000 1.482 135 K CB -1.723 30.789 32.500 0.019 0.000 3.115 135 K HN 0.576 nan 8.250 nan 0.000 0.134 136 S N 2.163 117.879 115.700 0.027 0.000 2.565 136 S HA 0.503 4.973 4.470 -0.001 0.000 0.276 136 S C 0.075 174.689 174.600 0.023 0.000 1.326 136 S CA -0.111 58.105 58.200 0.027 0.000 1.045 136 S CB 1.481 64.695 63.200 0.022 0.000 0.918 136 S HN 1.242 nan 8.310 nan 0.000 0.505 137 S N 1.161 116.877 115.700 0.028 0.000 2.594 137 S HA 0.672 5.141 4.470 -0.001 0.000 0.296 137 S C -3.374 171.246 174.600 0.034 0.000 1.124 137 S CA -1.630 56.586 58.200 0.027 0.000 1.011 137 S CB 1.435 64.652 63.200 0.028 0.000 1.016 137 S HN 0.472 nan 8.310 nan 0.000 0.485 138 P HA 0.358 nan 4.420 nan 0.000 0.285 138 P C -0.667 176.668 177.300 0.058 0.000 1.259 138 P CA -0.686 62.439 63.100 0.043 0.000 0.794 138 P CB 1.116 32.828 31.700 0.021 0.000 0.940 139 V N 4.919 124.892 119.914 0.097 0.000 2.412 139 V HA 0.109 4.229 4.120 -0.001 0.000 0.270 139 V C 1.900 178.084 176.094 0.151 0.000 1.169 139 V CA -0.263 62.102 62.300 0.109 0.000 1.319 139 V CB -0.348 31.531 31.823 0.094 0.000 1.467 139 V HN 0.676 nan 8.190 nan 0.000 0.535 140 I N 0.597 121.220 120.570 0.088 0.000 2.185 140 I HA -0.183 3.986 4.170 -0.001 0.000 0.246 140 I C 1.361 177.521 176.117 0.073 0.000 1.088 140 I CA 1.863 63.198 61.300 0.058 0.000 1.347 140 I CB 0.261 38.280 38.000 0.033 0.000 1.041 140 I HN 0.522 nan 8.210 nan 0.000 0.415 141 K N -0.234 120.215 120.400 0.082 0.000 2.110 141 K HA 0.328 4.648 4.320 -0.001 0.000 0.263 141 K C -0.042 176.631 176.600 0.123 0.000 0.975 141 K CA 0.297 56.636 56.287 0.086 0.000 0.895 141 K CB 1.758 34.296 32.500 0.063 0.000 1.060 141 K HN 0.195 nan 8.250 nan 0.000 0.448 142 T N 1.136 115.774 114.554 0.141 0.000 3.662 142 T HA -0.158 4.191 4.350 -0.001 0.000 0.293 142 T C 0.876 175.682 174.700 0.176 0.000 0.954 142 T CA 0.475 62.670 62.100 0.159 0.000 0.973 142 T CB -1.404 67.576 68.868 0.187 0.000 1.097 142 T HN 0.910 nan 8.240 nan 0.000 0.794 143 V N 2.244 122.271 119.914 0.189 0.000 2.283 143 V HA -0.468 3.652 4.120 -0.001 0.000 0.201 143 V C 1.573 177.775 176.094 0.180 0.000 1.116 143 V CA 3.770 66.171 62.300 0.168 0.000 1.152 143 V CB -1.119 30.774 31.823 0.118 0.000 1.268 143 V HN 0.842 nan 8.190 nan 0.000 0.522 144 K N 0.907 121.407 120.400 0.166 0.000 2.172 144 K HA 0.413 4.732 4.320 -0.001 0.000 0.203 144 K C 0.871 177.566 176.600 0.158 0.000 1.040 144 K CA 0.985 57.363 56.287 0.153 0.000 0.974 144 K CB 0.170 32.741 32.500 0.117 0.000 0.857 144 K HN 0.770 nan 8.250 nan 0.000 0.464 145 S N -0.182 115.606 115.700 0.146 0.000 2.562 145 S HA 0.578 5.048 4.470 -0.001 0.000 0.274 145 S C -1.979 172.681 174.600 0.099 0.000 1.160 145 S CA -0.746 57.543 58.200 0.149 0.000 0.933 145 S CB 1.730 65.009 63.200 0.132 0.000 1.100 145 S HN 0.034 nan 8.310 nan 0.000 0.468 146 V N 3.443 123.434 119.914 0.128 0.000 2.577 146 V HA 0.743 4.863 4.120 -0.001 0.000 0.303 146 V C 0.627 176.783 176.094 0.104 0.000 1.042 146 V CA -0.339 61.986 62.300 0.043 0.000 0.872 146 V CB 1.843 33.680 31.823 0.023 0.000 0.998 146 V HN 1.002 nan 8.190 nan 0.000 0.423 147 G N 4.785 113.587 108.800 0.003 0.000 2.332 147 G HA2 0.693 4.653 3.960 -0.001 0.000 0.310 147 G HA3 0.693 4.653 3.960 -0.001 0.000 0.310 147 G C -0.760 174.157 174.900 0.029 0.000 1.123 147 G CA -0.518 44.588 45.100 0.010 0.000 0.873 147 G HN 0.567 nan 8.290 nan 0.000 0.460 148 M N 2.596 122.255 119.600 0.098 0.000 2.204 148 M HA 0.399 4.879 4.480 -0.001 0.000 0.293 148 M C -0.903 175.479 176.300 0.137 0.000 0.994 148 M CA -0.281 55.089 55.300 0.117 0.000 0.925 148 M CB 2.648 35.332 32.600 0.139 0.000 1.577 148 M HN 0.234 nan 8.290 nan 0.000 0.439 149 I N 2.786 123.439 120.570 0.139 0.000 2.354 149 I HA 0.712 4.881 4.170 -0.001 0.000 0.286 149 I C -0.249 175.996 176.117 0.213 0.000 1.007 149 I CA -0.573 60.838 61.300 0.184 0.000 1.167 149 I CB 1.493 39.590 38.000 0.163 0.000 1.320 149 I HN 0.765 nan 8.210 nan 0.000 0.458 150 A N 4.659 127.636 122.820 0.263 0.000 2.365 150 A HA 0.908 5.228 4.320 -0.001 0.000 0.318 150 A C -0.188 177.708 177.584 0.521 0.000 1.091 150 A CA -0.587 51.622 52.037 0.287 0.000 0.763 150 A CB 1.575 20.598 19.000 0.039 0.000 1.248 150 A HN 0.772 nan 8.150 nan 0.000 0.442 151 G N 0.266 109.321 108.800 0.425 0.000 2.590 151 G HA2 0.624 4.584 3.960 -0.001 0.000 0.310 151 G HA3 0.624 4.584 3.960 -0.001 0.000 0.310 151 G C 0.623 175.723 174.900 0.335 0.000 1.347 151 G CA 0.349 45.659 45.100 0.350 0.000 0.963 151 G HN 2.062 nan 8.290 nan 0.000 0.494 152 G N 1.831 110.779 108.800 0.248 0.000 2.685 152 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.329 152 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.329 152 G C 1.767 176.840 174.900 0.288 0.000 1.271 152 G CA 2.111 47.336 45.100 0.209 0.000 1.003 152 G HN 1.986 nan 8.290 nan 0.000 0.549 153 T N -0.761 113.911 114.554 0.196 0.000 3.163 153 T HA 0.318 4.668 4.350 -0.001 0.000 0.260 153 T C 2.146 176.903 174.700 0.095 0.000 1.156 153 T CA 1.390 63.578 62.100 0.147 0.000 1.072 153 T CB -0.198 68.761 68.868 0.151 0.000 0.937 153 T HN 1.585 nan 8.240 nan 0.000 0.528 154 G N 0.930 109.804 108.800 0.124 0.000 2.776 154 G HA2 0.077 4.037 3.960 -0.001 0.000 0.209 154 G HA3 0.077 4.037 3.960 -0.001 0.000 0.209 154 G C 1.147 176.032 174.900 -0.024 0.000 1.145 154 G CA 0.143 45.278 45.100 0.059 0.000 0.791 154 G HN 0.540 nan 8.290 nan 0.000 0.530 155 I N 0.465 120.990 120.570 -0.075 0.000 2.394 155 I HA -0.057 4.112 4.170 -0.001 0.000 0.251 155 I C 2.702 178.693 176.117 -0.208 0.000 1.136 155 I CA 1.408 62.523 61.300 -0.308 0.000 1.425 155 I CB -0.258 37.394 38.000 -0.581 0.000 1.079 155 I HN 0.062 nan 8.210 nan 0.000 0.425 156 T N 2.250 116.724 114.554 -0.133 0.000 2.652 156 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 156 T C -0.554 174.030 174.700 -0.194 0.000 1.039 156 T CA 2.278 64.309 62.100 -0.114 0.000 1.153 156 T CB -1.122 67.723 68.868 -0.039 0.000 0.863 156 T HN 0.324 nan 8.240 nan 0.000 0.428 157 P HA -0.042 nan 4.420 nan 0.000 0.217 157 P C 1.529 178.570 177.300 -0.431 0.000 1.150 157 P CA 1.142 63.870 63.100 -0.620 0.000 0.832 157 P CB -0.162 30.724 31.700 -1.357 0.000 0.787 158 M N -0.909 118.538 119.600 -0.256 0.000 2.099 158 M HA -0.043 4.436 4.480 -0.001 0.000 0.262 158 M C 2.380 178.609 176.300 -0.119 0.000 1.067 158 M CA 1.172 56.419 55.300 -0.089 0.000 1.124 158 M CB -1.920 30.646 32.600 -0.057 0.000 1.353 158 M HN -0.054 nan 8.290 nan 0.000 0.410 159 L N 0.293 121.426 121.223 -0.150 0.000 2.127 159 L HA -0.272 4.067 4.340 -0.001 0.000 0.211 159 L C 2.600 179.396 176.870 -0.124 0.000 1.089 159 L CA 1.646 56.402 54.840 -0.140 0.000 0.757 159 L CB -0.456 41.537 42.059 -0.110 0.000 0.899 159 L HN 0.502 nan 8.230 nan 0.000 0.434 160 Q N -0.622 119.113 119.800 -0.108 0.000 2.050 160 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 160 Q C 2.073 178.028 176.000 -0.075 0.000 0.980 160 Q CA 2.257 58.013 55.803 -0.078 0.000 0.840 160 Q CB 0.100 28.795 28.738 -0.072 0.000 0.898 160 Q HN 0.452 nan 8.270 nan 0.000 0.424 161 V N 0.769 120.636 119.914 -0.078 0.000 2.407 161 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 161 V C 2.325 178.313 176.094 -0.178 0.000 1.041 161 V CA 1.302 63.535 62.300 -0.111 0.000 1.040 161 V CB -0.476 31.321 31.823 -0.042 0.000 0.671 161 V HN 0.330 nan 8.190 nan 0.000 0.455 162 I N -0.082 120.376 120.570 -0.186 0.000 2.099 162 I HA -0.316 3.854 4.170 -0.001 0.000 0.239 162 I C 2.791 178.742 176.117 -0.277 0.000 1.066 162 I CA 1.891 63.015 61.300 -0.295 0.000 1.324 162 I CB -0.461 37.269 38.000 -0.450 0.000 1.037 162 I HN 0.169 nan 8.210 nan 0.000 0.401 163 R N 0.544 120.915 120.500 -0.215 0.000 2.103 163 R HA -0.213 4.127 4.340 -0.001 0.000 0.242 163 R C 2.425 178.653 176.300 -0.120 0.000 1.142 163 R CA 1.788 57.793 56.100 -0.157 0.000 0.960 163 R CB -0.526 29.717 30.300 -0.095 0.000 0.858 163 R HN 0.455 nan 8.270 nan 0.000 0.439 164 A N 0.769 123.538 122.820 -0.084 0.000 1.877 164 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 164 A C 2.124 179.703 177.584 -0.009 0.000 1.186 164 A CA 1.394 53.422 52.037 -0.016 0.000 0.620 164 A CB -0.524 18.516 19.000 0.067 0.000 0.822 164 A HN 0.231 nan 8.150 nan 0.000 0.443 165 I N -0.567 119.968 120.570 -0.059 0.000 2.113 165 I HA -0.280 3.889 4.170 -0.001 0.000 0.238 165 I C 2.570 178.616 176.117 -0.119 0.000 1.070 165 I CA 1.383 62.656 61.300 -0.046 0.000 1.332 165 I CB -0.432 37.505 38.000 -0.105 0.000 1.044 165 I HN 0.265 nan 8.210 nan 0.000 0.402 166 M N 0.371 119.826 119.600 -0.241 0.000 2.202 166 M HA -0.210 4.270 4.480 -0.001 0.000 0.262 166 M C 2.139 178.263 176.300 -0.293 0.000 1.063 166 M CA 1.550 56.586 55.300 -0.440 0.000 1.097 166 M CB -1.299 30.851 32.600 -0.750 0.000 1.382 166 M HN 0.209 nan 8.290 nan 0.000 0.413 167 K N 0.294 120.597 120.400 -0.162 0.000 2.147 167 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 167 K C 0.284 176.851 176.600 -0.055 0.000 1.049 167 K CA 0.756 56.998 56.287 -0.075 0.000 0.936 167 K CB -0.145 32.323 32.500 -0.054 0.000 0.722 167 K HN 0.241 nan 8.250 nan 0.000 0.446 168 D N 0.746 121.107 120.400 -0.064 0.000 2.347 168 D HA 0.050 4.689 4.640 -0.001 0.000 0.235 168 D C -1.708 174.559 176.300 -0.054 0.000 1.149 168 D CA -2.321 51.646 54.000 -0.055 0.000 0.850 168 D CB 1.495 42.259 40.800 -0.060 0.000 1.061 168 D HN -0.022 nan 8.370 nan 0.000 0.487 169 P HA -0.065 nan 4.420 nan 0.000 0.222 169 P C 0.258 177.540 177.300 -0.029 0.000 1.147 169 P CA 0.708 63.812 63.100 0.006 0.000 0.790 169 P CB 0.585 32.303 31.700 0.030 0.000 0.780 170 D N -0.582 119.758 120.400 -0.101 0.000 2.340 170 D HA 0.010 4.650 4.640 -0.001 0.000 0.217 170 D C 0.162 176.170 176.300 -0.486 0.000 1.081 170 D CA 0.329 54.187 54.000 -0.237 0.000 0.842 170 D CB -0.046 40.677 40.800 -0.129 0.000 0.934 170 D HN 0.139 nan 8.370 nan 0.000 0.511 171 D N 0.548 120.765 120.400 -0.304 0.000 2.347 171 D HA -0.004 4.636 4.640 -0.001 0.000 0.235 171 D C 0.492 176.691 176.300 -0.167 0.000 1.149 171 D CA -0.230 53.636 54.000 -0.222 0.000 0.850 171 D CB 0.421 41.189 40.800 -0.054 0.000 1.061 171 D HN 0.030 nan 8.370 nan 0.000 0.487 172 H N 2.305 121.410 119.070 0.058 0.000 2.538 172 H HA 0.125 4.681 4.556 -0.001 0.000 0.286 172 H C 0.113 175.489 175.328 0.080 0.000 1.035 172 H CA 0.036 56.121 56.048 0.063 0.000 1.169 172 H CB -0.184 29.613 29.762 0.057 0.000 1.417 172 H HN 0.227 nan 8.280 nan 0.000 0.567 173 T N 1.442 116.105 114.554 0.182 0.000 2.870 173 T HA 0.143 4.492 4.350 -0.001 0.000 0.300 173 T C 0.381 175.167 174.700 0.144 0.000 0.989 173 T CA -0.175 62.028 62.100 0.172 0.000 1.139 173 T CB 1.712 70.687 68.868 0.178 0.000 0.920 173 T HN 0.045 nan 8.240 nan 0.000 0.537 174 V N 4.246 124.253 119.914 0.154 0.000 2.407 174 V HA 0.408 4.528 4.120 -0.001 0.000 0.278 174 V C -0.338 175.848 176.094 0.154 0.000 1.037 174 V CA -0.687 61.687 62.300 0.124 0.000 0.900 174 V CB 0.280 32.169 31.823 0.110 0.000 0.983 174 V HN 1.094 nan 8.190 nan 0.000 0.459 175 C N 7.383 126.759 119.300 0.126 0.000 2.295 175 C HA 0.597 5.057 4.460 -0.001 0.000 0.331 175 C C -0.170 174.906 174.990 0.144 0.000 1.280 175 C CA -0.557 58.583 59.018 0.203 0.000 1.746 175 C CB -0.215 27.648 27.740 0.204 0.000 2.328 175 C HN 0.902 nan 8.230 nan 0.000 0.521 176 H N 3.539 122.711 119.070 0.171 0.000 2.587 176 H HA 0.373 4.929 4.556 -0.001 0.000 0.325 176 H C -0.715 174.695 175.328 0.136 0.000 1.012 176 H CA -0.358 55.763 56.048 0.122 0.000 1.213 176 H CB 1.523 31.337 29.762 0.087 0.000 1.431 176 H HN 0.503 nan 8.280 nan 0.000 0.492 177 L N 5.201 126.548 121.223 0.207 0.000 2.296 177 L HA 0.380 4.720 4.340 -0.001 0.000 0.286 177 L C -0.918 176.036 176.870 0.141 0.000 1.023 177 L CA -0.804 54.142 54.840 0.176 0.000 0.812 177 L CB 1.437 43.618 42.059 0.203 0.000 1.223 177 L HN 0.495 nan 8.230 nan 0.000 0.421 178 L N 5.601 126.935 121.223 0.185 0.000 2.294 178 L HA 0.398 4.737 4.340 -0.001 0.000 0.283 178 L C -1.423 175.627 176.870 0.300 0.000 1.015 178 L CA -0.485 54.490 54.840 0.225 0.000 0.831 178 L CB 1.403 43.613 42.059 0.252 0.000 1.217 178 L HN 0.481 nan 8.230 nan 0.000 0.420 179 F N 4.673 124.653 119.950 0.049 0.000 2.375 179 F HA 0.628 5.153 4.527 -0.003 0.000 0.361 179 F C 0.047 175.914 175.800 0.111 0.000 1.117 179 F CA -1.306 56.741 58.000 0.079 0.000 1.037 179 F CB 1.384 40.401 39.000 0.027 0.000 1.192 179 F HN 0.439 nan 8.300 nan 0.000 0.452 180 A N 5.891 128.811 122.820 0.166 0.000 2.324 180 A HA 0.794 5.114 4.320 -0.001 0.000 0.330 180 A C -0.717 176.685 177.584 -0.303 0.000 1.165 180 A CA -0.500 51.444 52.037 -0.155 0.000 0.813 180 A CB 0.904 19.746 19.000 -0.262 0.000 1.197 180 A HN 0.772 nan 8.150 nan 0.000 0.484 181 N N -0.035 118.449 118.700 -0.360 0.000 2.710 181 N HA 0.141 4.880 4.740 -0.001 0.000 0.257 181 N C -0.176 175.169 175.510 -0.274 0.000 1.327 181 N CA -0.517 52.342 53.050 -0.319 0.000 0.861 181 N CB 1.692 39.925 38.487 -0.424 0.000 1.532 181 N HN 0.514 nan 8.380 nan 0.000 0.499 182 Q N 0.021 119.703 119.800 -0.198 0.000 2.079 182 Q HA 0.003 4.343 4.340 -0.001 0.000 0.200 182 Q C 1.010 176.883 176.000 -0.211 0.000 0.974 182 Q CA 1.413 57.113 55.803 -0.172 0.000 0.840 182 Q CB -0.192 28.484 28.738 -0.102 0.000 0.898 182 Q HN 0.751 nan 8.270 nan 0.000 0.430 183 T N -2.648 111.770 114.554 -0.227 0.000 2.864 183 T HA 0.239 4.589 4.350 -0.001 0.000 0.299 183 T C 0.407 174.921 174.700 -0.310 0.000 1.166 183 T CA -0.543 61.396 62.100 -0.267 0.000 1.007 183 T CB 1.806 70.560 68.868 -0.191 0.000 1.219 183 T HN 0.136 nan 8.240 nan 0.000 0.506 184 E N 0.648 120.621 120.200 -0.377 0.000 2.333 184 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 184 E C 1.659 178.134 176.600 -0.209 0.000 1.007 184 E CA 1.226 57.404 56.400 -0.371 0.000 0.845 184 E CB 0.065 29.538 29.700 -0.379 0.000 0.766 184 E HN 0.503 nan 8.360 nan 0.000 0.507 185 K N 0.984 121.284 120.400 -0.167 0.000 2.031 185 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 185 K C 1.034 177.598 176.600 -0.061 0.000 1.049 185 K CA 2.025 58.257 56.287 -0.093 0.000 0.939 185 K CB -0.859 31.588 32.500 -0.088 0.000 0.717 185 K HN 0.044 nan 8.250 nan 0.000 0.438 186 D N 0.287 120.627 120.400 -0.100 0.000 2.352 186 D HA 0.161 4.801 4.640 -0.001 0.000 0.236 186 D C -0.472 175.748 176.300 -0.133 0.000 1.148 186 D CA -0.107 53.839 54.000 -0.090 0.000 0.844 186 D CB -0.261 40.481 40.800 -0.098 0.000 0.933 186 D HN 0.257 nan 8.370 nan 0.000 0.507 187 I N 1.888 122.389 120.570 -0.115 0.000 2.357 187 I HA 0.062 4.232 4.170 -0.001 0.000 0.300 187 I C 0.185 176.351 176.117 0.082 0.000 1.159 187 I CA -0.247 60.978 61.300 -0.124 0.000 1.339 187 I CB 0.284 38.190 38.000 -0.156 0.000 1.458 187 I HN -0.011 nan 8.210 nan 0.000 0.577 188 L N 6.955 128.176 121.223 -0.004 0.000 2.416 188 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 188 L C 0.962 177.890 176.870 0.097 0.000 1.161 188 L CA -0.220 54.400 54.840 -0.365 0.000 0.845 188 L CB 0.638 42.577 42.059 -0.200 0.000 1.119 188 L HN 0.614 nan 8.230 nan 0.000 0.464 189 L N 2.361 123.648 121.223 0.106 0.000 4.040 189 L HA -0.318 4.022 4.340 -0.001 0.000 0.410 189 L C 1.951 179.000 176.870 0.299 0.000 1.187 189 L CA 0.282 55.279 54.840 0.261 0.000 0.956 189 L CB -1.155 40.980 42.059 0.127 0.000 2.022 189 L HN 0.765 nan 8.230 nan 0.000 0.897 190 R N 0.704 121.420 120.500 0.360 0.000 2.080 190 R HA -0.170 4.169 4.340 -0.001 0.000 0.236 190 R C -0.572 175.863 176.300 0.226 0.000 1.137 190 R CA 2.360 58.642 56.100 0.302 0.000 0.943 190 R CB -0.396 30.024 30.300 0.200 0.000 0.846 190 R HN 0.356 nan 8.270 nan 0.000 0.431 191 P HA -0.060 nan 4.420 nan 0.000 0.211 191 P C -0.465 176.913 177.300 0.129 0.000 1.191 191 P CA 0.973 64.143 63.100 0.117 0.000 0.909 191 P CB -0.181 31.560 31.700 0.067 0.000 0.770 192 E N 0.693 120.971 120.200 0.130 0.000 4.215 192 E HA -0.099 4.250 4.350 -0.001 0.000 0.220 192 E C 0.046 176.715 176.600 0.114 0.000 1.202 192 E CA 0.157 56.629 56.400 0.120 0.000 1.055 192 E CB -1.787 27.998 29.700 0.141 0.000 1.020 192 E HN -0.018 nan 8.360 nan 0.000 0.400 193 L N -0.174 121.115 121.223 0.110 0.000 3.905 193 L HA -0.335 4.005 4.340 -0.001 0.000 0.437 193 L C 1.395 178.351 176.870 0.144 0.000 1.152 193 L CA 1.433 56.341 54.840 0.113 0.000 0.935 193 L CB -1.042 41.069 42.059 0.088 0.000 1.841 193 L HN 0.398 nan 8.230 nan 0.000 0.998 194 E N 0.651 120.960 120.200 0.182 0.000 2.051 194 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 194 E C 0.810 177.606 176.600 0.326 0.000 0.991 194 E CA 1.773 58.325 56.400 0.254 0.000 0.799 194 E CB 0.045 29.920 29.700 0.293 0.000 0.748 194 E HN 0.660 nan 8.360 nan 0.000 0.449 195 E N 0.449 120.795 120.200 0.244 0.000 2.323 195 E HA -0.005 4.344 4.350 -0.001 0.000 0.313 195 E C -0.100 176.609 176.600 0.181 0.000 1.236 195 E CA -0.166 56.355 56.400 0.202 0.000 1.333 195 E CB 0.002 29.805 29.700 0.171 0.000 1.138 195 E HN 0.221 nan 8.360 nan 0.000 0.492 196 L N -1.270 120.106 121.223 0.254 0.000 3.184 196 L HA 0.251 4.590 4.340 -0.001 0.000 0.283 196 L C 1.442 178.530 176.870 0.364 0.000 1.218 196 L CA 0.152 55.132 54.840 0.234 0.000 1.028 196 L CB -0.252 41.913 42.059 0.176 0.000 1.400 196 L HN 0.106 nan 8.230 nan 0.000 0.591 197 R N 0.882 121.617 120.500 0.391 0.000 2.093 197 R HA -0.015 4.324 4.340 -0.001 0.000 0.224 197 R C 1.130 177.528 176.300 0.164 0.000 1.101 197 R CA 1.487 57.776 56.100 0.315 0.000 0.979 197 R CB -0.099 30.256 30.300 0.092 0.000 0.877 197 R HN 0.535 nan 8.270 nan 0.000 0.441 198 N N 0.692 119.467 118.700 0.125 0.000 2.084 198 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 198 N C 1.637 177.153 175.510 0.010 0.000 1.030 198 N CA 1.326 54.413 53.050 0.060 0.000 0.849 198 N CB -0.063 38.459 38.487 0.058 0.000 1.012 198 N HN 0.207 nan 8.380 nan 0.000 0.423 199 E N -0.082 120.090 120.200 -0.047 0.000 2.371 199 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 199 E C -0.062 176.267 176.600 -0.451 0.000 1.012 199 E CA 0.784 57.023 56.400 -0.268 0.000 0.860 199 E CB 0.282 29.713 29.700 -0.448 0.000 0.811 199 E HN 0.539 nan 8.360 nan 0.000 0.502 200 H N -1.030 118.113 119.070 0.123 0.000 2.907 200 H HA 0.158 4.713 4.556 -0.001 0.000 0.233 200 H C 0.936 176.357 175.328 0.155 0.000 1.285 200 H CA 0.235 56.360 56.048 0.129 0.000 0.981 200 H CB 0.353 30.190 29.762 0.126 0.000 2.255 200 H HN 0.012 nan 8.280 nan 0.000 0.601 201 S N -0.223 115.583 115.700 0.176 0.000 2.507 201 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 201 S C 2.188 176.848 174.600 0.099 0.000 0.988 201 S CA 0.630 58.904 58.200 0.124 0.000 0.944 201 S CB 0.158 63.396 63.200 0.063 0.000 0.762 201 S HN 0.441 nan 8.310 nan 0.000 0.526 202 A N 1.994 124.883 122.820 0.116 0.000 1.969 202 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 202 A C 2.272 179.912 177.584 0.093 0.000 1.169 202 A CA 1.036 53.126 52.037 0.087 0.000 0.635 202 A CB -0.256 18.796 19.000 0.086 0.000 0.810 202 A HN 0.443 nan 8.150 nan 0.000 0.445 203 R N -2.958 117.629 120.500 0.145 0.000 2.365 203 R HA 0.311 4.650 4.340 -0.001 0.000 0.223 203 R C -0.813 175.599 176.300 0.186 0.000 0.899 203 R CA -0.071 56.110 56.100 0.134 0.000 1.059 203 R CB 0.462 30.842 30.300 0.133 0.000 1.086 203 R HN 0.365 nan 8.270 nan 0.000 0.522 204 F N 1.552 121.496 119.950 -0.009 0.000 2.499 204 F HA 0.449 4.975 4.527 -0.002 0.000 0.333 204 F C -1.272 174.508 175.800 -0.033 0.000 1.138 204 F CA -1.553 56.432 58.000 -0.025 0.000 0.945 204 F CB 1.134 40.157 39.000 0.038 0.000 1.181 204 F HN -0.345 nan 8.300 nan 0.000 0.435 205 K N 7.855 127.968 120.400 -0.479 0.000 2.394 205 K HA 0.438 4.757 4.320 -0.001 0.000 0.260 205 K C -1.077 175.209 176.600 -0.523 0.000 0.967 205 K CA -0.460 55.570 56.287 -0.429 0.000 0.855 205 K CB 2.264 34.610 32.500 -0.257 0.000 1.101 205 K HN 0.722 nan 8.250 nan 0.000 0.433 206 L N 3.149 124.057 121.223 -0.525 0.000 2.307 206 L HA 0.526 4.866 4.340 -0.001 0.000 0.284 206 L C -1.170 175.642 176.870 -0.095 0.000 1.023 206 L CA -0.594 53.981 54.840 -0.442 0.000 0.810 206 L CB 1.241 42.937 42.059 -0.605 0.000 1.231 206 L HN 0.625 nan 8.230 nan 0.000 0.423 207 W N 4.653 125.712 121.300 -0.401 0.000 3.129 207 W HA 0.372 5.030 4.660 -0.002 0.000 0.333 207 W C -1.794 174.439 176.519 -0.476 0.000 1.141 207 W CA -0.634 56.488 57.345 -0.373 0.000 1.224 207 W CB 2.113 31.373 29.460 -0.333 0.000 1.393 207 W HN 0.334 nan 8.180 nan 0.000 0.499 208 Y N 1.839 121.797 120.300 -0.570 0.000 2.487 208 Y HA 0.570 5.119 4.550 -0.002 0.000 0.337 208 Y C 0.473 176.403 175.900 0.050 0.000 1.076 208 Y CA -0.639 57.308 58.100 -0.254 0.000 1.115 208 Y CB 2.239 40.506 38.460 -0.322 0.000 1.235 208 Y HN 0.104 nan 8.280 nan 0.000 0.468 209 T N 2.365 117.094 114.554 0.291 0.000 2.933 209 T HA 0.705 5.055 4.350 -0.001 0.000 0.305 209 T C -1.639 173.043 174.700 -0.030 0.000 1.092 209 T CA -0.595 61.635 62.100 0.216 0.000 1.008 209 T CB 0.657 69.594 68.868 0.116 0.000 1.102 209 T HN 0.691 nan 8.240 nan 0.000 0.469 210 V N 1.834 121.680 119.914 -0.115 0.000 3.114 210 V HA 0.651 4.771 4.120 -0.001 0.000 0.308 210 V C 0.325 176.260 176.094 -0.266 0.000 1.168 210 V CA -0.749 61.361 62.300 -0.316 0.000 1.015 210 V CB 2.080 33.584 31.823 -0.532 0.000 1.050 210 V HN 0.688 nan 8.190 nan 0.000 0.433 211 D N 0.836 121.085 120.400 -0.250 0.000 2.075 211 D HA -0.029 4.611 4.640 -0.001 0.000 0.196 211 D C 1.225 177.432 176.300 -0.155 0.000 0.985 211 D CA 1.674 55.575 54.000 -0.166 0.000 0.834 211 D CB 0.095 40.815 40.800 -0.135 0.000 0.987 211 D HN 0.704 nan 8.370 nan 0.000 0.452 212 R N 0.977 121.360 120.500 -0.195 0.000 2.230 212 R HA 0.503 4.843 4.340 -0.001 0.000 0.337 212 R C -1.078 175.041 176.300 -0.302 0.000 1.063 212 R CA -0.310 55.677 56.100 -0.188 0.000 0.935 212 R CB 0.562 30.767 30.300 -0.157 0.000 1.121 212 R HN -0.066 nan 8.270 nan 0.000 0.486 213 A N 5.880 128.528 122.820 -0.288 0.000 2.310 213 A HA 0.571 4.890 4.320 -0.001 0.000 0.299 213 A C -2.221 175.227 177.584 -0.227 0.000 1.147 213 A CA -1.537 50.243 52.037 -0.428 0.000 0.818 213 A CB 0.602 19.440 19.000 -0.270 0.000 1.096 213 A HN 0.669 nan 8.150 nan 0.000 0.495 214 P HA 0.226 nan 4.420 nan 0.000 0.278 214 P C 0.719 178.043 177.300 0.040 0.000 1.258 214 P CA -0.466 62.593 63.100 -0.069 0.000 0.811 214 P CB 0.610 32.275 31.700 -0.060 0.000 1.063 215 E N 0.992 121.212 120.200 0.034 0.000 2.164 215 E HA -0.242 4.108 4.350 -0.001 0.000 0.206 215 E C 0.527 177.174 176.600 0.078 0.000 1.032 215 E CA 2.264 58.693 56.400 0.048 0.000 0.832 215 E CB -1.260 28.456 29.700 0.027 0.000 0.742 215 E HN 0.471 nan 8.360 nan 0.000 0.460 216 A N 0.682 123.564 122.820 0.104 0.000 3.129 216 A HA 0.197 4.516 4.320 -0.001 0.000 0.282 216 A C -0.501 177.163 177.584 0.134 0.000 0.948 216 A CA -0.668 51.424 52.037 0.091 0.000 1.027 216 A CB -0.768 18.256 19.000 0.041 0.000 1.123 216 A HN 0.395 nan 8.150 nan 0.000 0.485 217 W N 1.273 122.550 121.300 -0.039 0.000 2.257 217 W HA 0.025 4.684 4.660 -0.001 0.000 0.337 217 W C -0.892 175.568 176.519 -0.098 0.000 1.321 217 W CA 0.269 57.589 57.345 -0.042 0.000 1.267 217 W CB 0.649 30.103 29.460 -0.010 0.000 1.187 217 W HN 0.467 nan 8.180 nan 0.000 0.565 218 D N 4.040 123.888 120.400 -0.920 0.000 2.369 218 D HA 0.003 4.642 4.640 -0.001 0.000 0.211 218 D C 0.051 175.527 176.300 -1.374 0.000 1.077 218 D CA 0.582 53.969 54.000 -1.022 0.000 0.842 218 D CB 0.247 40.317 40.800 -1.216 0.000 0.947 218 D HN 0.235 nan 8.370 nan 0.000 0.509 219 Y N 0.314 119.695 120.300 -1.532 0.000 3.203 219 Y HA 0.366 4.916 4.550 -0.000 0.000 0.371 219 Y C 1.261 177.087 175.900 -0.123 0.000 1.249 219 Y CA -0.635 56.836 58.100 -1.049 0.000 1.040 219 Y CB -0.097 37.562 38.460 -1.334 0.000 1.244 219 Y HN -0.405 nan 8.280 nan 0.000 0.875 220 S N -0.379 115.664 115.700 0.572 0.000 2.739 220 S HA 0.456 4.925 4.470 -0.001 0.000 0.306 220 S C -1.239 173.745 174.600 0.642 0.000 1.115 220 S CA -0.763 57.810 58.200 0.621 0.000 0.985 220 S CB 1.736 65.295 63.200 0.598 0.000 1.133 220 S HN 0.368 nan 8.310 nan 0.000 0.541 221 Q N 0.262 120.284 119.800 0.369 0.000 2.421 221 Q HA 0.560 4.899 4.340 -0.001 0.000 0.280 221 Q C -0.117 175.951 176.000 0.112 0.000 1.085 221 Q CA 0.088 55.999 55.803 0.181 0.000 0.807 221 Q CB 1.540 30.360 28.738 0.137 0.000 1.405 221 Q HN 1.049 nan 8.270 nan 0.000 0.419 222 G N 1.708 110.517 108.800 0.016 0.000 2.741 222 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.222 222 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.222 222 G C -0.938 173.990 174.900 0.046 0.000 1.364 222 G CA -0.098 45.024 45.100 0.036 0.000 0.866 222 G HN 0.452 nan 8.290 nan 0.000 0.555 223 F N -1.045 118.959 119.950 0.091 0.000 2.362 223 F HA 0.617 5.145 4.527 0.001 0.000 0.340 223 F C 2.098 177.967 175.800 0.115 0.000 1.088 223 F CA -0.107 57.957 58.000 0.107 0.000 1.096 223 F CB 0.713 39.778 39.000 0.109 0.000 1.486 223 F HN 0.734 nan 8.300 nan 0.000 0.500 224 V N 2.399 122.738 119.914 0.708 0.000 2.352 224 V HA -0.522 3.598 4.120 -0.001 0.000 0.266 224 V C 1.349 177.534 176.094 0.151 0.000 1.117 224 V CA 2.926 65.359 62.300 0.221 0.000 1.109 224 V CB -1.114 30.609 31.823 -0.166 0.000 0.705 224 V HN 0.980 nan 8.190 nan 0.000 0.455 225 N N 0.012 118.792 118.700 0.133 0.000 3.184 225 N HA -0.475 4.265 4.740 -0.001 0.000 0.180 225 N C 1.194 176.729 175.510 0.043 0.000 0.185 225 N CA 3.433 56.534 53.050 0.085 0.000 2.294 225 N CB -1.013 37.536 38.487 0.103 0.000 1.188 225 N HN 0.967 nan 8.380 nan 0.000 0.409 226 E N -2.848 117.385 120.200 0.056 0.000 1.127 226 E HA -0.156 4.193 4.350 -0.001 0.000 0.204 226 E C 0.681 177.314 176.600 0.056 0.000 0.932 226 E CA 0.642 57.067 56.400 0.042 0.000 0.892 226 E CB -1.279 28.431 29.700 0.016 0.000 4.907 226 E HN 0.313 nan 8.360 nan 0.000 0.570 227 E N 1.885 122.121 120.200 0.061 0.000 2.085 227 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 227 E C 2.031 178.678 176.600 0.078 0.000 0.994 227 E CA 1.704 58.135 56.400 0.052 0.000 0.801 227 E CB -0.419 29.318 29.700 0.062 0.000 0.743 227 E HN 0.491 nan 8.360 nan 0.000 0.453 228 M N 0.520 120.205 119.600 0.143 0.000 2.082 228 M HA -0.175 4.305 4.480 -0.001 0.000 0.258 228 M C 2.373 178.810 176.300 0.229 0.000 1.069 228 M CA 1.491 56.932 55.300 0.235 0.000 1.102 228 M CB -0.135 32.624 32.600 0.265 0.000 1.336 228 M HN 0.032 nan 8.290 nan 0.000 0.404 229 I N -0.863 119.800 120.570 0.154 0.000 2.361 229 I HA -0.317 3.852 4.170 -0.001 0.000 0.251 229 I C 2.549 178.713 176.117 0.079 0.000 1.133 229 I CA 1.099 62.472 61.300 0.122 0.000 1.413 229 I CB -0.377 37.682 38.000 0.099 0.000 1.073 229 I HN 0.303 nan 8.210 nan 0.000 0.424 230 R N 0.565 121.090 120.500 0.041 0.000 2.066 230 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 230 R C 1.561 177.798 176.300 -0.105 0.000 1.131 230 R CA 1.510 57.599 56.100 -0.019 0.000 0.955 230 R CB -0.208 30.077 30.300 -0.026 0.000 0.851 230 R HN 0.380 nan 8.270 nan 0.000 0.432 231 D N -1.021 119.265 120.400 -0.191 0.000 2.323 231 D HA -0.040 4.600 4.640 -0.001 0.000 0.209 231 D C 1.260 177.103 176.300 -0.763 0.000 0.973 231 D CA 0.920 54.629 54.000 -0.485 0.000 0.874 231 D CB 0.112 40.513 40.800 -0.664 0.000 0.930 231 D HN 0.398 nan 8.370 nan 0.000 0.521 232 H N -0.786 118.224 119.070 -0.100 0.000 2.827 232 H HA 0.197 4.752 4.556 -0.001 0.000 0.269 232 H C 0.315 175.651 175.328 0.014 0.000 1.031 232 H CA -0.031 55.986 56.048 -0.051 0.000 1.202 232 H CB 1.685 31.419 29.762 -0.046 0.000 1.511 232 H HN -0.033 nan 8.280 nan 0.000 0.517 233 L N 1.493 122.722 121.223 0.010 0.000 2.301 233 L HA 0.438 4.777 4.340 -0.001 0.000 0.264 233 L C -2.320 174.386 176.870 -0.274 0.000 1.016 233 L CA -2.440 52.331 54.840 -0.116 0.000 0.821 233 L CB 1.313 43.356 42.059 -0.027 0.000 1.346 233 L HN -0.147 nan 8.230 nan 0.000 0.429 234 P HA 0.208 nan 4.420 nan 0.000 0.269 234 P C -2.558 174.733 177.300 -0.016 0.000 1.209 234 P CA -0.981 61.936 63.100 -0.305 0.000 0.776 234 P CB -0.313 31.224 31.700 -0.272 0.000 0.876 235 P HA 0.171 nan 4.420 nan 0.000 0.277 235 P C -2.054 175.231 177.300 -0.025 0.000 1.240 235 P CA -1.834 61.254 63.100 -0.021 0.000 0.798 235 P CB 0.124 31.788 31.700 -0.059 0.000 0.979 236 P HA -0.226 nan 4.420 nan 0.000 0.215 236 P C 1.172 178.426 177.300 -0.078 0.000 1.163 236 P CA 1.770 64.715 63.100 -0.259 0.000 0.894 236 P CB -0.249 31.216 31.700 -0.390 0.000 0.791 237 E N -0.238 119.916 120.200 -0.076 0.000 2.301 237 E HA -0.226 4.124 4.350 -0.001 0.000 0.202 237 E C 1.840 178.432 176.600 -0.013 0.000 1.017 237 E CA 1.385 57.761 56.400 -0.040 0.000 0.831 237 E CB -0.851 28.827 29.700 -0.037 0.000 0.742 237 E HN 0.532 nan 8.360 nan 0.000 0.491 238 E N 0.720 120.920 120.200 -0.001 0.000 2.474 238 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 238 E C -0.486 176.133 176.600 0.031 0.000 1.041 238 E CA 0.055 56.467 56.400 0.019 0.000 0.874 238 E CB 0.173 29.886 29.700 0.021 0.000 0.914 238 E HN 0.118 nan 8.360 nan 0.000 0.498 239 E N 0.822 121.041 120.200 0.033 0.000 2.297 239 E HA -0.178 4.171 4.350 -0.001 0.000 0.228 239 E C -2.289 174.333 176.600 0.038 0.000 1.213 239 E CA 0.386 56.809 56.400 0.039 0.000 0.712 239 E CB -1.220 28.496 29.700 0.027 0.000 1.202 239 E HN 0.440 nan 8.360 nan 0.000 0.376 240 P HA 0.180 nan 4.420 nan 0.000 0.277 240 P C 0.149 177.413 177.300 -0.060 0.000 1.271 240 P CA -0.467 62.633 63.100 -0.001 0.000 0.795 240 P CB 0.899 32.595 31.700 -0.007 0.000 1.101 241 L N 0.495 121.630 121.223 -0.148 0.000 2.309 241 L HA 0.363 4.702 4.340 -0.001 0.000 0.282 241 L C -0.726 176.000 176.870 -0.240 0.000 1.036 241 L CA -1.014 53.675 54.840 -0.252 0.000 0.806 241 L CB 1.741 43.500 42.059 -0.500 0.000 1.220 241 L HN 0.065 nan 8.230 nan 0.000 0.429 242 V N 5.418 125.203 119.914 -0.214 0.000 2.357 242 V HA 0.367 4.487 4.120 -0.001 0.000 0.284 242 V C -0.271 175.752 176.094 -0.118 0.000 1.018 242 V CA -0.713 61.476 62.300 -0.185 0.000 0.841 242 V CB 1.527 33.204 31.823 -0.244 0.000 0.991 242 V HN 0.415 nan 8.190 nan 0.000 0.437 243 L N 4.890 126.067 121.223 -0.076 0.000 2.317 243 L HA 0.602 4.941 4.340 -0.001 0.000 0.281 243 L C 0.262 177.180 176.870 0.081 0.000 1.024 243 L CA -1.093 53.738 54.840 -0.015 0.000 0.810 243 L CB 1.065 43.105 42.059 -0.031 0.000 1.240 243 L HN 0.719 nan 8.230 nan 0.000 0.427 244 M N 1.909 121.574 119.600 0.107 0.000 2.852 244 M HA -0.289 4.191 4.480 -0.001 0.000 0.176 244 M C 1.240 177.588 176.300 0.081 0.000 1.160 244 M CA -0.025 55.353 55.300 0.130 0.000 0.702 244 M CB -0.880 31.855 32.600 0.225 0.000 1.193 244 M HN 0.845 nan 8.290 nan 0.000 0.775 245 C N -1.092 118.224 119.300 0.027 0.000 2.344 245 C HA -0.194 4.266 4.460 -0.001 0.000 0.267 245 C C 1.672 176.672 174.990 0.017 0.000 1.124 245 C CA 1.319 60.343 59.018 0.009 0.000 1.819 245 C CB -1.704 26.031 27.740 -0.008 0.000 2.098 245 C HN 0.923 nan 8.230 nan 0.000 0.442 246 G N -0.243 108.564 108.800 0.013 0.000 3.013 246 G HA2 0.619 4.578 3.960 -0.001 0.000 0.278 246 G HA3 0.619 4.578 3.960 -0.001 0.000 0.278 246 G C -2.842 172.107 174.900 0.082 0.000 1.353 246 G CA -0.811 44.266 45.100 -0.040 0.000 1.043 246 G HN 0.198 nan 8.290 nan 0.000 0.523 247 P HA 0.152 nan 4.420 nan 0.000 0.268 247 P C -2.061 175.326 177.300 0.143 0.000 1.204 247 P CA -0.907 62.359 63.100 0.276 0.000 0.768 247 P CB 1.618 33.582 31.700 0.439 0.000 0.842 248 P HA -0.148 nan 4.420 nan 0.000 0.219 248 P C -1.582 175.740 177.300 0.037 0.000 1.153 248 P CA 1.555 64.705 63.100 0.084 0.000 0.865 248 P CB -2.173 29.587 31.700 0.099 0.000 0.788 249 P HA -0.131 nan 4.420 nan 0.000 0.262 249 P C 0.713 177.984 177.300 -0.049 0.000 1.151 249 P CA 0.818 63.921 63.100 0.005 0.000 0.757 249 P CB -0.424 31.296 31.700 0.034 0.000 0.754 250 M N 4.219 123.779 119.600 -0.067 0.000 1.988 250 M HA -0.225 4.255 4.480 -0.001 0.000 0.185 250 M C -0.218 176.021 176.300 -0.101 0.000 0.367 250 M CA 0.710 55.959 55.300 -0.085 0.000 0.361 250 M CB -2.350 30.196 32.600 -0.090 0.000 0.950 250 M HN 0.229 nan 8.290 nan 0.000 0.943 251 I N 0.152 120.670 120.570 -0.085 0.000 2.765 251 I HA -0.300 3.869 4.170 -0.001 0.000 0.141 251 I C 0.705 176.756 176.117 -0.110 0.000 0.881 251 I CA 1.201 62.448 61.300 -0.088 0.000 2.740 251 I CB -1.600 36.355 38.000 -0.074 0.000 0.579 251 I HN 0.654 nan 8.210 nan 0.000 0.381 252 Q N 0.689 120.374 119.800 -0.192 0.000 2.215 252 Q HA 0.421 4.761 4.340 -0.001 0.000 0.256 252 Q C 0.494 176.375 176.000 -0.198 0.000 0.972 252 Q CA -0.625 55.055 55.803 -0.204 0.000 0.889 252 Q CB 1.604 30.208 28.738 -0.224 0.000 1.281 252 Q HN 0.343 nan 8.270 nan 0.000 0.456 253 Y N -1.928 118.351 120.300 -0.035 0.000 4.585 253 Y HA -0.202 4.343 4.550 -0.007 0.000 0.316 253 Y C 0.687 176.565 175.900 -0.036 0.000 0.911 253 Y CA 1.222 59.300 58.100 -0.037 0.000 1.491 253 Y CB -1.860 36.569 38.460 -0.051 0.000 0.771 253 Y HN 0.823 nan 8.280 nan 0.000 0.395 254 A N -1.030 121.855 122.820 0.108 0.000 5.169 254 A HA -0.219 4.101 4.320 -0.001 0.000 0.245 254 A C 1.210 178.814 177.584 0.034 0.000 2.355 254 A CA 1.065 53.127 52.037 0.041 0.000 0.712 254 A CB -2.110 16.907 19.000 0.028 0.000 0.954 254 A HN 1.268 nan 8.150 nan 0.000 0.317 255 C N 0.507 119.820 119.300 0.021 0.000 1.780 255 C HA 0.675 5.135 4.460 -0.001 0.000 0.280 255 C C 0.753 175.773 174.990 0.050 0.000 2.989 255 C CA 0.041 59.066 59.018 0.011 0.000 1.799 255 C CB -0.409 27.328 27.740 -0.004 0.000 2.096 255 C HN 0.861 nan 8.230 nan 0.000 0.355 256 L N 1.610 122.852 121.223 0.033 0.000 2.307 256 L HA 0.312 4.651 4.340 -0.001 0.000 0.282 256 L C -1.471 175.392 176.870 -0.012 0.000 1.051 256 L CA -1.054 53.808 54.840 0.036 0.000 0.804 256 L CB 1.182 43.251 42.059 0.016 0.000 1.197 256 L HN 0.518 nan 8.230 nan 0.000 0.431 257 P HA -0.045 nan 4.420 nan 0.000 0.219 257 P C 0.896 178.151 177.300 -0.075 0.000 1.150 257 P CA 1.178 64.211 63.100 -0.111 0.000 0.814 257 P CB 0.390 31.945 31.700 -0.243 0.000 0.787 258 N N -0.881 117.778 118.700 -0.068 0.000 2.188 258 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 258 N C 1.599 177.122 175.510 0.021 0.000 1.018 258 N CA 0.630 53.664 53.050 -0.027 0.000 0.858 258 N CB -0.475 37.995 38.487 -0.028 0.000 0.989 258 N HN 0.069 nan 8.380 nan 0.000 0.426 259 L N 0.999 122.245 121.223 0.038 0.000 2.093 259 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 259 L C 2.355 179.291 176.870 0.109 0.000 1.085 259 L CA 1.112 56.021 54.840 0.115 0.000 0.755 259 L CB -0.289 41.805 42.059 0.058 0.000 0.904 259 L HN 0.278 nan 8.230 nan 0.000 0.435 260 E N -0.219 120.006 120.200 0.041 0.000 2.031 260 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 260 E C 2.359 178.954 176.600 -0.009 0.000 0.994 260 E CA 0.738 57.146 56.400 0.014 0.000 0.800 260 E CB 0.054 29.751 29.700 -0.005 0.000 0.752 260 E HN 0.265 nan 8.360 nan 0.000 0.447 261 R N 0.374 120.866 120.500 -0.014 0.000 2.134 261 R HA -0.180 4.159 4.340 -0.001 0.000 0.248 261 R C 2.441 178.720 176.300 -0.035 0.000 1.143 261 R CA 1.717 57.803 56.100 -0.024 0.000 0.957 261 R CB -0.979 29.309 30.300 -0.021 0.000 0.867 261 R HN 0.291 nan 8.270 nan 0.000 0.441 262 V N -2.843 117.051 119.914 -0.033 0.000 3.461 262 V HA 0.260 4.379 4.120 -0.001 0.000 0.267 262 V C 1.155 177.147 176.094 -0.169 0.000 1.186 262 V CA 1.282 63.531 62.300 -0.085 0.000 1.154 262 V CB 0.114 31.894 31.823 -0.071 0.000 0.802 262 V HN 0.485 nan 8.190 nan 0.000 0.474 263 G N -0.332 108.393 108.800 -0.126 0.000 2.141 263 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.231 263 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.231 263 G C -0.019 174.785 174.900 -0.160 0.000 0.984 263 G CA 0.203 45.222 45.100 -0.135 0.000 0.660 263 G HN 0.723 nan 8.290 nan 0.000 0.525 264 H N 1.350 120.404 119.070 -0.027 0.000 2.929 264 H HA 0.249 4.805 4.556 -0.001 0.000 0.317 264 H C -2.035 173.279 175.328 -0.024 0.000 1.031 264 H CA -0.659 55.372 56.048 -0.028 0.000 1.466 264 H CB 0.778 30.522 29.762 -0.030 0.000 1.482 264 H HN 0.178 nan 8.280 nan 0.000 0.561 265 P HA -0.029 nan 4.420 nan 0.000 0.268 265 P C 1.072 178.398 177.300 0.044 0.000 1.205 265 P CA -0.389 62.736 63.100 0.042 0.000 0.771 265 P CB 0.849 32.566 31.700 0.029 0.000 0.858 266 K N 3.263 123.678 120.400 0.025 0.000 2.362 266 K HA -0.130 4.190 4.320 -0.001 0.000 0.200 266 K C 0.487 177.095 176.600 0.013 0.000 1.046 266 K CA 1.455 57.752 56.287 0.016 0.000 0.952 266 K CB -0.137 32.367 32.500 0.007 0.000 0.753 266 K HN 0.293 nan 8.250 nan 0.000 0.466 267 E N 1.465 121.674 120.200 0.015 0.000 2.347 267 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 267 E C 1.397 178.005 176.600 0.013 0.000 1.008 267 E CA 0.659 57.069 56.400 0.016 0.000 0.852 267 E CB -0.243 29.466 29.700 0.015 0.000 0.783 267 E HN 0.388 nan 8.360 nan 0.000 0.505 268 R N -0.058 120.446 120.500 0.007 0.000 2.359 268 R HA 0.202 4.541 4.340 -0.001 0.000 0.231 268 R C -0.269 176.006 176.300 -0.042 0.000 0.913 268 R CA -0.086 56.001 56.100 -0.021 0.000 1.075 268 R CB 0.227 30.523 30.300 -0.008 0.000 1.087 268 R HN 0.014 nan 8.270 nan 0.000 0.515 269 C N 1.072 120.363 119.300 -0.016 0.000 2.281 269 C HA 0.448 4.907 4.460 -0.001 0.000 0.323 269 C C -0.473 174.530 174.990 0.021 0.000 1.270 269 C CA -1.158 57.846 59.018 -0.024 0.000 1.559 269 C CB -0.415 27.307 27.740 -0.031 0.000 2.239 269 C HN 0.237 nan 8.230 nan 0.000 0.488 270 F N 2.668 122.512 119.950 -0.176 0.000 2.507 270 F HA 0.710 5.240 4.527 0.006 0.000 0.325 270 F C 0.007 175.670 175.800 -0.228 0.000 1.116 270 F CA -0.508 57.364 58.000 -0.214 0.000 0.930 270 F CB 1.036 39.865 39.000 -0.285 0.000 1.146 270 F HN 0.687 nan 8.300 nan 0.000 0.447 271 A N 6.238 128.663 122.820 -0.658 0.000 2.288 271 A HA 0.651 4.971 4.320 -0.001 0.000 0.320 271 A C -1.130 176.082 177.584 -0.620 0.000 1.217 271 A CA -0.402 51.383 52.037 -0.419 0.000 0.840 271 A CB 0.106 18.943 19.000 -0.272 0.000 1.179 271 A HN 0.686 nan 8.150 nan 0.000 0.504 272 F N 0.000 119.874 119.950 -0.127 0.000 2.286 272 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 272 F CA 0.000 58.028 58.000 0.047 0.000 1.383 272 F CB 0.000 39.097 39.000 0.162 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574