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 1vrr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVEVYSHL NGLEYIQVHL PHIWEEIQEI IVSIDAEACR TKESKEKTKQ DATA SEQUENCE GQILYSPVAL NEAFKEKLEA KGWKESRTNY YVTADPKLIR ETLSLEPEEQ DATA SEQUENCE KKVIEAAGKE ALKSYNQTDF VKDRVAIEVQ FGKYSFVAYD LFVKHMAFYV DATA SEQUENCE SDKIDVGVEI LPMKELSKEM SSGISYYEGE LYNVIRQGRG VPAVPLVLIG DATA SEQUENCE IAP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 0.565 121.058 120.500 -0.011 0.000 2.621 2 R HA 0.707 5.049 4.340 0.004 0.000 0.292 2 R C -1.618 174.670 176.300 -0.020 0.000 0.969 2 R CA -0.761 55.326 56.100 -0.022 0.000 0.887 2 R CB 1.248 31.534 30.300 -0.023 0.000 1.180 2 R HN 0.508 nan 8.270 nan 0.000 0.450 3 I N 3.996 124.549 120.570 -0.030 0.000 2.453 3 I HA -0.032 4.140 4.170 0.004 0.000 0.300 3 I C 1.269 177.362 176.117 -0.041 0.000 1.159 3 I CA 0.103 61.386 61.300 -0.027 0.000 1.379 3 I CB 1.030 39.015 38.000 -0.024 0.000 1.460 3 I HN 0.576 nan 8.210 nan 0.000 0.601 4 V N 3.734 123.606 119.914 -0.070 0.000 2.323 4 V HA -0.025 4.097 4.120 0.004 0.000 0.244 4 V C 0.999 177.022 176.094 -0.120 0.000 1.041 4 V CA 1.336 63.585 62.300 -0.085 0.000 1.025 4 V CB -0.465 31.301 31.823 -0.096 0.000 0.656 4 V HN 0.602 nan 8.190 nan 0.000 0.451 5 E N -0.813 119.243 120.200 -0.240 0.000 2.317 5 E HA 0.637 4.990 4.350 0.004 0.000 0.270 5 E C -1.434 175.047 176.600 -0.198 0.000 0.885 5 E CA -0.334 55.883 56.400 -0.304 0.000 0.760 5 E CB 2.750 32.003 29.700 -0.746 0.000 1.227 5 E HN -0.044 nan 8.360 nan 0.000 0.434 6 V N 4.099 124.041 119.914 0.047 0.000 2.610 6 V HA 0.395 4.517 4.120 0.004 0.000 0.298 6 V C -1.958 174.309 176.094 0.289 0.000 1.067 6 V CA -0.629 61.784 62.300 0.189 0.000 0.894 6 V CB 1.234 33.186 31.823 0.214 0.000 1.015 6 V HN 0.642 nan 8.190 nan 0.000 0.432 7 Y N 4.986 125.414 120.300 0.214 0.000 2.377 7 Y HA 0.753 5.305 4.550 0.004 0.000 0.339 7 Y C -0.001 175.929 175.900 0.051 0.000 1.011 7 Y CA -0.434 57.751 58.100 0.140 0.000 1.093 7 Y CB 2.285 40.833 38.460 0.147 0.000 1.201 7 Y HN 0.632 nan 8.280 nan 0.000 0.455 8 S N 5.139 120.363 115.700 -0.794 0.000 2.498 8 S HA 0.268 4.741 4.470 0.004 0.000 0.324 8 S C -1.534 172.496 174.600 -0.950 0.000 1.071 8 S CA -0.447 57.341 58.200 -0.687 0.000 1.113 8 S CB -0.353 62.620 63.200 -0.380 0.000 0.976 8 S HN 0.819 nan 8.310 nan 0.000 0.462 9 H N 4.505 123.097 119.070 -0.796 0.000 2.527 9 H HA 0.433 4.991 4.556 0.004 0.000 0.321 9 H C 0.713 175.857 175.328 -0.307 0.000 1.087 9 H CA -0.220 55.538 56.048 -0.484 0.000 1.337 9 H CB 0.404 30.019 29.762 -0.245 0.000 1.440 9 H HN 0.806 nan 8.280 nan 0.000 0.490 10 L N 4.200 125.061 121.223 -0.603 0.000 3.833 10 L HA -0.423 3.920 4.340 0.004 0.000 0.447 10 L C -0.168 176.543 176.870 -0.265 0.000 1.213 10 L CA 1.038 55.621 54.840 -0.428 0.000 0.801 10 L CB -1.825 39.949 42.059 -0.476 0.000 1.676 10 L HN 1.012 nan 8.230 nan 0.000 0.883 11 N N -2.639 115.923 118.700 -0.231 0.000 2.735 11 N HA -0.211 4.531 4.740 0.004 0.000 0.248 11 N C 1.327 176.756 175.510 -0.135 0.000 1.083 11 N CA 0.503 53.459 53.050 -0.157 0.000 0.703 11 N CB -0.985 37.449 38.487 -0.088 0.000 1.005 11 N HN 0.717 nan 8.380 nan 0.000 0.550 12 G N 0.033 108.715 108.800 -0.196 0.000 2.408 12 G HA2 -0.183 3.779 3.960 0.004 0.000 0.217 12 G HA3 -0.183 3.779 3.960 0.004 0.000 0.217 12 G C 1.351 176.165 174.900 -0.142 0.000 1.150 12 G CA 0.977 45.975 45.100 -0.169 0.000 0.776 12 G HN 0.296 nan 8.290 nan 0.000 0.542 13 L N 1.064 122.145 121.223 -0.238 0.000 2.044 13 L HA 0.045 4.387 4.340 0.004 0.000 0.205 13 L C 2.737 179.452 176.870 -0.258 0.000 1.075 13 L CA 1.945 56.570 54.840 -0.359 0.000 0.747 13 L CB -0.497 41.279 42.059 -0.472 0.000 0.903 13 L HN 0.293 nan 8.230 nan 0.000 0.435 14 E N -0.922 119.179 120.200 -0.164 0.000 2.209 14 E HA -0.325 4.027 4.350 0.004 0.000 0.196 14 E C 2.128 178.709 176.600 -0.032 0.000 0.993 14 E CA 1.700 58.038 56.400 -0.102 0.000 0.819 14 E CB -1.158 28.500 29.700 -0.069 0.000 0.745 14 E HN 0.715 nan 8.360 nan 0.000 0.477 15 Y N 1.649 121.908 120.300 -0.070 0.000 2.163 15 Y HA -0.079 4.473 4.550 0.003 0.000 0.288 15 Y C 2.248 178.197 175.900 0.082 0.000 1.136 15 Y CA 1.303 59.435 58.100 0.053 0.000 1.147 15 Y CB -0.183 38.280 38.460 0.005 0.000 0.987 15 Y HN -0.131 nan 8.280 nan 0.000 0.509 16 I N 0.354 120.959 120.570 0.058 0.000 2.179 16 I HA -0.359 3.813 4.170 0.004 0.000 0.242 16 I C 2.383 178.434 176.117 -0.110 0.000 1.088 16 I CA 1.716 63.003 61.300 -0.022 0.000 1.357 16 I CB -0.613 37.373 38.000 -0.024 0.000 1.051 16 I HN 0.333 nan 8.210 nan 0.000 0.409 17 Q N 0.099 119.812 119.800 -0.144 0.000 2.152 17 Q HA -0.194 4.149 4.340 0.004 0.000 0.206 17 Q C 2.307 178.238 176.000 -0.116 0.000 0.985 17 Q CA 1.607 57.355 55.803 -0.093 0.000 0.863 17 Q CB -0.111 28.563 28.738 -0.107 0.000 0.904 17 Q HN 0.407 nan 8.270 nan 0.000 0.422 18 V N -0.763 119.026 119.914 -0.209 0.000 2.878 18 V HA -0.137 3.985 4.120 0.004 0.000 0.250 18 V C 0.893 176.676 176.094 -0.518 0.000 1.075 18 V CA 1.594 63.684 62.300 -0.352 0.000 1.096 18 V CB -0.192 31.364 31.823 -0.446 0.000 0.724 18 V HN 0.363 nan 8.190 nan 0.000 0.467 19 H N -1.131 117.741 119.070 -0.330 0.000 2.855 19 H HA 0.420 4.979 4.556 0.004 0.000 0.259 19 H C 0.664 175.894 175.328 -0.163 0.000 0.972 19 H CA 0.339 56.210 56.048 -0.296 0.000 1.213 19 H CB 0.551 29.988 29.762 -0.541 0.000 1.451 19 H HN 0.228 nan 8.280 nan 0.000 0.484 20 L N 1.602 122.781 121.223 -0.073 0.000 2.980 20 L HA 0.228 4.571 4.340 0.004 0.000 0.314 20 L C -1.807 174.959 176.870 -0.173 0.000 1.303 20 L CA -0.848 53.904 54.840 -0.146 0.000 0.785 20 L CB 1.338 43.292 42.059 -0.174 0.000 1.190 20 L HN 0.027 nan 8.230 nan 0.000 0.567 21 P HA -0.279 nan 4.420 nan 0.000 0.218 21 P C 1.303 178.672 177.300 0.114 0.000 1.150 21 P CA 1.852 64.999 63.100 0.078 0.000 0.841 21 P CB -0.178 31.573 31.700 0.084 0.000 0.784 22 H N -0.881 118.258 119.070 0.114 0.000 2.423 22 H HA -0.016 4.542 4.556 0.004 0.000 0.297 22 H C 1.967 177.393 175.328 0.163 0.000 1.075 22 H CA 0.588 56.701 56.048 0.108 0.000 1.342 22 H CB -0.951 28.851 29.762 0.068 0.000 1.395 22 H HN 0.054 nan 8.280 nan 0.000 0.530 23 I N 0.795 121.157 120.570 -0.347 0.000 2.226 23 I HA -0.282 3.891 4.170 0.004 0.000 0.245 23 I C 2.627 178.909 176.117 0.275 0.000 1.100 23 I CA 0.994 62.310 61.300 0.026 0.000 1.374 23 I CB -1.401 36.615 38.000 0.026 0.000 1.057 23 I HN 0.441 nan 8.210 nan 0.000 0.413 24 W N 1.882 123.184 121.300 0.003 0.000 2.335 24 W HA -0.290 4.372 4.660 0.003 0.000 0.311 24 W C 2.393 178.938 176.519 0.044 0.000 1.213 24 W CA 1.192 58.555 57.345 0.031 0.000 1.274 24 W CB 0.138 29.604 29.460 0.011 0.000 1.148 24 W HN 0.124 nan 8.180 nan 0.000 0.498 25 E N 0.466 120.688 120.200 0.037 0.000 2.023 25 E HA -0.307 4.045 4.350 0.004 0.000 0.196 25 E C 1.883 178.445 176.600 -0.063 0.000 1.003 25 E CA 2.184 58.530 56.400 -0.090 0.000 0.809 25 E CB -0.773 28.940 29.700 0.020 0.000 0.755 25 E HN 0.335 nan 8.360 nan 0.000 0.449 26 E N 0.146 120.390 120.200 0.073 0.000 2.068 26 E HA -0.268 4.084 4.350 0.004 0.000 0.207 26 E C 2.067 178.703 176.600 0.061 0.000 1.032 26 E CA 1.935 58.408 56.400 0.122 0.000 0.839 26 E CB -0.301 29.562 29.700 0.272 0.000 0.758 26 E HN 0.261 nan 8.360 nan 0.000 0.457 27 I N 0.417 121.034 120.570 0.077 0.000 2.163 27 I HA -0.347 3.825 4.170 0.004 0.000 0.243 27 I C 2.767 178.811 176.117 -0.121 0.000 1.085 27 I CA 1.607 62.908 61.300 0.001 0.000 1.347 27 I CB -0.398 37.680 38.000 0.129 0.000 1.044 27 I HN 0.287 nan 8.210 nan 0.000 0.408 28 Q N 0.462 120.078 119.800 -0.307 0.000 2.061 28 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 28 Q C 2.164 178.044 176.000 -0.199 0.000 0.984 28 Q CA 1.817 57.401 55.803 -0.364 0.000 0.846 28 Q CB -0.139 28.245 28.738 -0.591 0.000 0.902 28 Q HN 0.520 nan 8.270 nan 0.000 0.421 29 E N 0.531 120.638 120.200 -0.155 0.000 2.049 29 E HA -0.222 4.130 4.350 0.004 0.000 0.198 29 E C 2.031 178.577 176.600 -0.091 0.000 1.007 29 E CA 1.335 57.675 56.400 -0.099 0.000 0.809 29 E CB -0.261 29.404 29.700 -0.058 0.000 0.749 29 E HN 0.350 nan 8.360 nan 0.000 0.450 30 I N 1.066 121.588 120.570 -0.079 0.000 2.151 30 I HA -0.328 3.844 4.170 0.004 0.000 0.243 30 I C 2.444 178.465 176.117 -0.161 0.000 1.080 30 I CA 1.253 62.489 61.300 -0.106 0.000 1.339 30 I CB -0.406 37.541 38.000 -0.089 0.000 1.039 30 I HN 0.145 nan 8.210 nan 0.000 0.409 31 I N -0.181 120.325 120.570 -0.106 0.000 2.179 31 I HA -0.261 3.911 4.170 0.004 0.000 0.242 31 I C 2.633 178.685 176.117 -0.108 0.000 1.088 31 I CA 1.184 62.435 61.300 -0.082 0.000 1.357 31 I CB -0.443 37.567 38.000 0.017 0.000 1.051 31 I HN 0.077 nan 8.210 nan 0.000 0.409 32 V N 0.902 120.758 119.914 -0.097 0.000 2.594 32 V HA -0.259 3.863 4.120 0.004 0.000 0.253 32 V C 2.669 178.712 176.094 -0.085 0.000 1.069 32 V CA 2.382 64.633 62.300 -0.083 0.000 1.082 32 V CB -0.326 31.448 31.823 -0.081 0.000 0.680 32 V HN 0.652 nan 8.190 nan 0.000 0.469 33 S N -0.812 114.825 115.700 -0.105 0.000 2.406 33 S HA 0.073 4.546 4.470 0.004 0.000 0.228 33 S C 0.924 175.455 174.600 -0.116 0.000 1.020 33 S CA 0.268 58.409 58.200 -0.098 0.000 0.965 33 S CB -0.540 62.603 63.200 -0.094 0.000 0.798 33 S HN 0.498 nan 8.310 nan 0.000 0.488 34 I N 3.117 123.582 120.570 -0.176 0.000 2.618 34 I HA 0.053 4.225 4.170 0.004 0.000 0.284 34 I C 0.152 176.208 176.117 -0.101 0.000 1.146 34 I CA 0.099 61.285 61.300 -0.190 0.000 1.425 34 I CB 0.360 38.143 38.000 -0.362 0.000 1.383 34 I HN 0.264 nan 8.210 nan 0.000 0.562 35 D N 6.681 127.042 120.400 -0.065 0.000 2.441 35 D HA 0.235 4.877 4.640 0.004 0.000 0.221 35 D C 0.782 177.092 176.300 0.017 0.000 1.156 35 D CA -0.170 53.819 54.000 -0.019 0.000 0.896 35 D CB 1.519 42.310 40.800 -0.015 0.000 1.028 35 D HN 0.669 nan 8.370 nan 0.000 0.509 36 A N 3.991 126.845 122.820 0.057 0.000 1.933 36 A HA -0.210 4.112 4.320 0.004 0.000 0.218 36 A C 1.910 179.643 177.584 0.249 0.000 1.175 36 A CA 1.352 53.483 52.037 0.157 0.000 0.628 36 A CB -0.261 18.823 19.000 0.141 0.000 0.814 36 A HN 0.564 nan 8.150 nan 0.000 0.444 37 E N 0.353 120.656 120.200 0.172 0.000 2.209 37 E HA -0.081 4.272 4.350 0.004 0.000 0.196 37 E C 1.804 178.397 176.600 -0.011 0.000 0.993 37 E CA 1.340 57.779 56.400 0.066 0.000 0.819 37 E CB -0.422 29.301 29.700 0.039 0.000 0.745 37 E HN 0.509 nan 8.360 nan 0.000 0.477 38 A N -0.857 121.969 122.820 0.009 0.000 2.119 38 A HA -0.065 4.257 4.320 0.004 0.000 0.216 38 A C 1.951 179.527 177.584 -0.014 0.000 1.152 38 A CA 0.965 52.995 52.037 -0.012 0.000 0.708 38 A CB -0.359 18.636 19.000 -0.010 0.000 0.805 38 A HN 0.423 nan 8.150 nan 0.000 0.460 39 C N -0.837 118.471 119.300 0.014 0.000 2.754 39 C HA 0.277 4.739 4.460 0.004 0.000 0.276 39 C C 1.327 176.303 174.990 -0.023 0.000 1.264 39 C CA -0.459 58.571 59.018 0.020 0.000 1.700 39 C CB -1.673 26.106 27.740 0.066 0.000 1.885 39 C HN 0.508 nan 8.230 nan 0.000 0.607 40 R N 1.899 122.315 120.500 -0.139 0.000 3.266 40 R HA 0.106 4.449 4.340 0.004 0.000 0.224 40 R C 1.201 177.397 176.300 -0.173 0.000 1.525 40 R CA 0.504 56.419 56.100 -0.309 0.000 1.364 40 R CB -0.076 29.896 30.300 -0.546 0.000 1.276 40 R HN 0.630 nan 8.270 nan 0.000 0.660 41 T N -1.727 112.766 114.554 -0.102 0.000 2.954 41 T HA 0.105 4.457 4.350 0.004 0.000 0.252 41 T C 0.512 175.183 174.700 -0.049 0.000 0.983 41 T CA -0.365 61.695 62.100 -0.067 0.000 0.941 41 T CB 0.125 68.967 68.868 -0.043 0.000 1.141 41 T HN 0.149 nan 8.240 nan 0.000 0.500 42 K N 2.922 123.297 120.400 -0.041 0.000 2.379 42 K HA 0.156 4.479 4.320 0.004 0.000 0.284 42 K C -0.602 175.985 176.600 -0.023 0.000 1.044 42 K CA 0.162 56.436 56.287 -0.022 0.000 0.974 42 K CB 0.179 32.676 32.500 -0.006 0.000 0.962 42 K HN 0.350 nan 8.250 nan 0.000 0.474 43 E N 3.114 123.305 120.200 -0.016 0.000 2.014 43 E HA 0.066 4.418 4.350 0.004 0.000 0.275 43 E C -0.709 175.889 176.600 -0.003 0.000 0.997 43 E CA -0.435 55.957 56.400 -0.014 0.000 0.804 43 E CB 1.148 30.840 29.700 -0.014 0.000 1.090 43 E HN 0.627 nan 8.360 nan 0.000 0.401 44 S N 2.712 118.414 115.700 0.002 0.000 2.554 44 S HA -0.068 4.404 4.470 0.004 0.000 0.290 44 S C 0.705 175.311 174.600 0.009 0.000 1.309 44 S CA 0.483 58.690 58.200 0.011 0.000 1.047 44 S CB 0.379 63.590 63.200 0.017 0.000 0.828 44 S HN 0.481 nan 8.310 nan 0.000 0.509 45 K N 1.840 122.247 120.400 0.013 0.000 2.447 45 K HA 0.158 4.480 4.320 0.004 0.000 0.205 45 K C -0.213 176.395 176.600 0.013 0.000 1.059 45 K CA -0.113 56.181 56.287 0.011 0.000 1.065 45 K CB 0.541 33.047 32.500 0.010 0.000 0.885 45 K HN 0.668 nan 8.250 nan 0.000 0.545 46 E N 0.992 121.202 120.200 0.017 0.000 2.383 46 E HA 0.045 4.398 4.350 0.004 0.000 0.264 46 E C 1.240 177.849 176.600 0.015 0.000 1.050 46 E CA 0.015 56.426 56.400 0.019 0.000 0.896 46 E CB 0.556 30.271 29.700 0.025 0.000 0.982 46 E HN 0.094 nan 8.360 nan 0.000 0.424 47 K N 1.471 121.880 120.400 0.015 0.000 2.209 47 K HA -0.154 4.168 4.320 0.004 0.000 0.204 47 K C 2.032 178.639 176.600 0.011 0.000 1.048 47 K CA 2.191 58.485 56.287 0.012 0.000 0.940 47 K CB -1.144 31.363 32.500 0.011 0.000 0.729 47 K HN 0.716 nan 8.250 nan 0.000 0.451 48 T N -2.043 112.519 114.554 0.014 0.000 3.014 48 T HA 0.073 4.425 4.350 0.004 0.000 0.263 48 T C 1.628 176.335 174.700 0.013 0.000 1.078 48 T CA 1.063 63.171 62.100 0.013 0.000 1.135 48 T CB 0.060 68.937 68.868 0.015 0.000 0.895 48 T HN 0.501 nan 8.240 nan 0.000 0.480 49 K N 0.700 121.109 120.400 0.015 0.000 2.514 49 K HA 0.273 4.596 4.320 0.004 0.000 0.207 49 K C 0.115 176.721 176.600 0.010 0.000 1.035 49 K CA -0.400 55.895 56.287 0.014 0.000 1.113 49 K CB 0.396 32.908 32.500 0.021 0.000 0.846 49 K HN 0.206 nan 8.250 nan 0.000 0.491 50 Q N 1.032 120.836 119.800 0.008 0.000 2.658 50 Q HA -0.118 4.224 4.340 0.004 0.000 0.367 50 Q C 0.760 176.761 176.000 0.002 0.000 1.107 50 Q CA 1.693 57.499 55.803 0.005 0.000 1.128 50 Q CB -0.045 28.696 28.738 0.004 0.000 1.099 50 Q HN 0.564 nan 8.270 nan 0.000 0.418 51 G N 3.059 111.859 108.800 -0.000 0.000 2.356 51 G HA2 -0.329 3.633 3.960 0.004 0.000 0.296 51 G HA3 -0.329 3.633 3.960 0.004 0.000 0.296 51 G C -0.208 174.688 174.900 -0.007 0.000 1.022 51 G CA 0.714 45.812 45.100 -0.004 0.000 0.961 51 G HN 0.634 nan 8.290 nan 0.000 0.510 52 Q N -0.985 118.811 119.800 -0.006 0.000 2.348 52 Q HA 0.658 5.000 4.340 0.004 0.000 0.271 52 Q C -0.392 175.597 176.000 -0.018 0.000 1.067 52 Q CA -1.250 54.547 55.803 -0.009 0.000 0.839 52 Q CB 1.073 29.812 28.738 0.001 0.000 1.354 52 Q HN 0.158 nan 8.270 nan 0.000 0.447 53 I N 4.730 125.279 120.570 -0.034 0.000 2.328 53 I HA 0.306 4.479 4.170 0.004 0.000 0.287 53 I C -0.202 175.867 176.117 -0.081 0.000 1.012 53 I CA -0.167 61.097 61.300 -0.061 0.000 1.195 53 I CB 0.525 38.474 38.000 -0.085 0.000 1.350 53 I HN 0.562 nan 8.210 nan 0.000 0.464 54 L N 5.595 126.785 121.223 -0.055 0.000 2.376 54 L HA 0.476 4.818 4.340 0.004 0.000 0.267 54 L C -0.546 176.287 176.870 -0.061 0.000 1.035 54 L CA -1.107 53.726 54.840 -0.012 0.000 0.800 54 L CB 0.710 42.803 42.059 0.056 0.000 1.290 54 L HN 0.251 nan 8.230 nan 0.000 0.462 55 Y N -0.172 120.113 120.300 -0.025 0.000 2.309 55 Y HA 0.146 4.693 4.550 -0.005 0.000 0.327 55 Y C 0.732 176.585 175.900 -0.079 0.000 1.172 55 Y CA 0.137 58.206 58.100 -0.052 0.000 1.280 55 Y CB 1.323 39.747 38.460 -0.060 0.000 1.234 55 Y HN 0.409 nan 8.280 nan 0.000 0.512 56 S N 5.294 121.021 115.700 0.045 0.000 2.452 56 S HA 0.224 4.696 4.470 0.004 0.000 0.284 56 S C -1.482 173.059 174.600 -0.098 0.000 1.171 56 S CA -1.730 56.459 58.200 -0.018 0.000 1.064 56 S CB 0.717 63.906 63.200 -0.017 0.000 0.967 56 S HN 0.509 nan 8.310 nan 0.000 0.484 57 P HA -0.082 nan 4.420 nan 0.000 0.218 57 P C 1.497 178.742 177.300 -0.092 0.000 1.149 57 P CA 0.795 63.758 63.100 -0.229 0.000 0.817 57 P CB 0.007 31.665 31.700 -0.070 0.000 0.785 58 V N 1.017 120.912 119.914 -0.031 0.000 2.295 58 V HA -0.217 3.906 4.120 0.004 0.000 0.246 58 V C 2.900 179.005 176.094 0.020 0.000 1.049 58 V CA 2.317 64.623 62.300 0.009 0.000 1.024 58 V CB -1.644 30.184 31.823 0.009 0.000 0.648 58 V HN 0.115 nan 8.190 nan 0.000 0.447 59 A N -0.306 122.514 122.820 -0.001 0.000 1.873 59 A HA -0.107 4.215 4.320 0.004 0.000 0.215 59 A C 2.191 179.793 177.584 0.030 0.000 1.186 59 A CA 1.583 53.627 52.037 0.012 0.000 0.616 59 A CB -0.568 18.432 19.000 0.001 0.000 0.823 59 A HN 0.480 nan 8.150 nan 0.000 0.442 60 L N -0.490 120.726 121.223 -0.011 0.000 2.127 60 L HA -0.234 4.108 4.340 0.004 0.000 0.211 60 L C 2.311 179.353 176.870 0.286 0.000 1.089 60 L CA 1.640 56.511 54.840 0.051 0.000 0.757 60 L CB -0.588 41.321 42.059 -0.250 0.000 0.899 60 L HN 0.500 nan 8.230 nan 0.000 0.434 61 N N -0.538 118.285 118.700 0.205 0.000 2.171 61 N HA -0.163 4.579 4.740 0.004 0.000 0.184 61 N C 1.769 177.447 175.510 0.281 0.000 1.021 61 N CA 0.764 53.998 53.050 0.306 0.000 0.854 61 N CB 0.079 38.694 38.487 0.213 0.000 0.994 61 N HN 0.285 nan 8.380 nan 0.000 0.426 62 E N 0.443 120.746 120.200 0.171 0.000 2.118 62 E HA -0.201 4.152 4.350 0.004 0.000 0.195 62 E C 1.963 178.636 176.600 0.120 0.000 0.992 62 E CA 0.960 57.440 56.400 0.134 0.000 0.804 62 E CB -0.057 29.691 29.700 0.080 0.000 0.741 62 E HN 0.398 nan 8.360 nan 0.000 0.458 63 A N 0.530 123.403 122.820 0.089 0.000 1.877 63 A HA -0.177 4.145 4.320 0.004 0.000 0.216 63 A C 1.901 179.453 177.584 -0.053 0.000 1.186 63 A CA 1.200 53.227 52.037 -0.016 0.000 0.620 63 A CB -0.795 18.148 19.000 -0.095 0.000 0.822 63 A HN 0.204 nan 8.150 nan 0.000 0.443 64 F N -0.058 119.912 119.950 0.034 0.000 2.146 64 F HA -0.103 4.425 4.527 0.002 0.000 0.298 64 F C 2.334 178.098 175.800 -0.061 0.000 1.096 64 F CA 1.925 59.899 58.000 -0.043 0.000 1.275 64 F CB -0.097 38.886 39.000 -0.028 0.000 1.008 64 F HN 0.165 nan 8.300 nan 0.000 0.480 65 K N 0.653 121.251 120.400 0.329 0.000 1.978 65 K HA -0.282 4.040 4.320 0.004 0.000 0.214 65 K C 2.187 178.939 176.600 0.253 0.000 1.049 65 K CA 2.001 58.539 56.287 0.419 0.000 0.939 65 K CB -0.441 32.284 32.500 0.375 0.000 0.721 65 K HN 0.248 nan 8.250 nan 0.000 0.441 66 E N 0.461 120.760 120.200 0.165 0.000 2.068 66 E HA -0.286 4.067 4.350 0.004 0.000 0.207 66 E C 1.854 178.507 176.600 0.089 0.000 1.032 66 E CA 1.859 58.325 56.400 0.110 0.000 0.839 66 E CB 0.069 29.808 29.700 0.065 0.000 0.758 66 E HN 0.202 nan 8.360 nan 0.000 0.457 67 K N 0.243 120.665 120.400 0.037 0.000 2.009 67 K HA -0.156 4.166 4.320 0.004 0.000 0.210 67 K C 2.463 179.096 176.600 0.054 0.000 1.049 67 K CA 1.149 57.441 56.287 0.008 0.000 0.929 67 K CB -0.641 31.808 32.500 -0.084 0.000 0.714 67 K HN 0.295 nan 8.250 nan 0.000 0.440 68 L N 1.247 122.478 121.223 0.012 0.000 2.017 68 L HA -0.192 4.150 4.340 0.004 0.000 0.208 68 L C 2.476 179.546 176.870 0.334 0.000 1.073 68 L CA 1.355 56.217 54.840 0.036 0.000 0.745 68 L CB -0.353 41.423 42.059 -0.471 0.000 0.894 68 L HN 0.265 nan 8.230 nan 0.000 0.432 69 E N -0.136 120.256 120.200 0.320 0.000 2.077 69 E HA -0.235 4.118 4.350 0.004 0.000 0.193 69 E C 2.244 178.981 176.600 0.227 0.000 0.989 69 E CA 1.100 57.692 56.400 0.320 0.000 0.800 69 E CB -0.196 29.663 29.700 0.265 0.000 0.746 69 E HN 0.504 nan 8.360 nan 0.000 0.452 70 A N 1.190 124.115 122.820 0.176 0.000 2.024 70 A HA -0.179 4.144 4.320 0.004 0.000 0.220 70 A C 1.798 179.465 177.584 0.137 0.000 1.164 70 A CA 1.218 53.331 52.037 0.127 0.000 0.643 70 A CB -0.095 18.961 19.000 0.093 0.000 0.806 70 A HN -0.041 nan 8.150 nan 0.000 0.451 71 K N -1.598 118.929 120.400 0.211 0.000 2.404 71 K HA 0.199 4.522 4.320 0.004 0.000 0.194 71 K C 1.091 177.767 176.600 0.126 0.000 1.023 71 K CA 0.735 57.150 56.287 0.212 0.000 1.094 71 K CB 0.217 32.925 32.500 0.346 0.000 0.841 71 K HN 0.735 nan 8.250 nan 0.000 0.523 72 G N 0.690 109.566 108.800 0.127 0.000 2.179 72 G HA2 -0.191 3.771 3.960 0.004 0.000 0.220 72 G HA3 -0.191 3.771 3.960 0.004 0.000 0.220 72 G C -0.516 174.378 174.900 -0.009 0.000 0.990 72 G CA -0.476 44.631 45.100 0.011 0.000 0.646 72 G HN 0.195 nan 8.290 nan 0.000 0.517 73 W N 1.918 123.306 121.300 0.147 0.000 2.446 73 W HA 0.579 5.243 4.660 0.006 0.000 0.316 73 W C 0.567 177.222 176.519 0.228 0.000 1.376 73 W CA 0.564 58.034 57.345 0.208 0.000 1.300 73 W CB 0.399 30.026 29.460 0.279 0.000 1.351 73 W HN 0.536 nan 8.180 nan 0.000 0.530 74 K N 2.982 123.565 120.400 0.305 0.000 2.211 74 K HA 0.505 4.828 4.320 0.004 0.000 0.237 74 K C 0.003 176.702 176.600 0.165 0.000 1.002 74 K CA -0.865 55.541 56.287 0.198 0.000 0.885 74 K CB 0.769 33.328 32.500 0.099 0.000 1.136 74 K HN 0.626 nan 8.250 nan 0.000 0.448 75 E N -0.273 119.975 120.200 0.079 0.000 2.349 75 E HA 0.484 4.837 4.350 0.004 0.000 0.262 75 E C -0.485 176.147 176.600 0.052 0.000 1.088 75 E CA -0.572 55.846 56.400 0.030 0.000 0.899 75 E CB 1.475 31.165 29.700 -0.018 0.000 1.044 75 E HN 0.350 nan 8.360 nan 0.000 0.420 76 S N 1.085 116.835 115.700 0.083 0.000 2.547 76 S HA 0.479 4.952 4.470 0.004 0.000 0.281 76 S C -1.170 173.539 174.600 0.182 0.000 1.118 76 S CA -0.908 57.357 58.200 0.108 0.000 0.947 76 S CB 1.310 64.546 63.200 0.060 0.000 1.053 76 S HN 0.611 nan 8.310 nan 0.000 0.482 77 R N 2.162 122.749 120.500 0.144 0.000 2.574 77 R HA 0.625 4.968 4.340 0.004 0.000 0.288 77 R C -1.573 174.818 176.300 0.151 0.000 1.004 77 R CA -0.392 55.790 56.100 0.137 0.000 0.895 77 R CB 1.742 32.046 30.300 0.007 0.000 1.191 77 R HN 0.644 nan 8.270 nan 0.000 0.444 78 T N 2.684 117.359 114.554 0.202 0.000 2.791 78 T HA 0.380 4.733 4.350 0.004 0.000 0.288 78 T C -0.714 174.095 174.700 0.181 0.000 0.999 78 T CA -0.898 61.334 62.100 0.220 0.000 0.952 78 T CB 0.950 69.996 68.868 0.297 0.000 0.938 78 T HN 0.581 nan 8.240 nan 0.000 0.444 79 N N 2.315 121.073 118.700 0.098 0.000 2.487 79 N HA 0.712 5.454 4.740 0.004 0.000 0.292 79 N C -0.913 174.642 175.510 0.075 0.000 1.108 79 N CA -0.740 52.286 53.050 -0.040 0.000 0.956 79 N CB 1.044 39.485 38.487 -0.076 0.000 1.176 79 N HN 0.792 nan 8.380 nan 0.000 0.484 80 Y N -1.894 118.396 120.300 -0.017 0.000 2.750 80 Y HA 0.568 5.120 4.550 0.004 0.000 0.335 80 Y C -1.995 173.840 175.900 -0.109 0.000 1.252 80 Y CA -1.391 56.726 58.100 0.029 0.000 1.064 80 Y CB 0.728 39.222 38.460 0.056 0.000 1.321 80 Y HN 0.378 nan 8.280 nan 0.000 0.451 81 Y N 1.167 121.641 120.300 0.290 0.000 2.446 81 Y HA 0.673 5.225 4.550 0.004 0.000 0.345 81 Y C -0.046 175.984 175.900 0.216 0.000 0.984 81 Y CA -1.099 57.110 58.100 0.183 0.000 1.058 81 Y CB 2.349 40.870 38.460 0.101 0.000 1.220 81 Y HN 0.695 nan 8.280 nan 0.000 0.455 82 V N -0.603 119.490 119.914 0.298 0.000 2.919 82 V HA 0.939 5.062 4.120 0.004 0.000 0.316 82 V C -0.567 175.617 176.094 0.150 0.000 1.077 82 V CA -0.462 61.960 62.300 0.203 0.000 0.977 82 V CB 1.769 33.696 31.823 0.173 0.000 1.039 82 V HN 0.791 nan 8.190 nan 0.000 0.441 83 T N 1.117 115.731 114.554 0.100 0.000 2.843 83 T HA 0.695 5.047 4.350 0.004 0.000 0.302 83 T C 0.914 175.641 174.700 0.046 0.000 1.232 83 T CA 0.261 62.404 62.100 0.071 0.000 1.009 83 T CB 1.812 70.718 68.868 0.062 0.000 1.254 83 T HN 1.450 nan 8.240 nan 0.000 0.504 84 A N 1.207 124.047 122.820 0.034 0.000 1.969 84 A HA 0.117 4.440 4.320 0.004 0.000 0.218 84 A C 0.943 178.536 177.584 0.016 0.000 1.169 84 A CA 1.089 53.139 52.037 0.022 0.000 0.635 84 A CB -0.449 18.562 19.000 0.017 0.000 0.810 84 A HN 0.744 nan 8.150 nan 0.000 0.445 85 D N -0.455 119.955 120.400 0.016 0.000 2.312 85 D HA 0.189 4.831 4.640 0.004 0.000 0.252 85 D C -1.441 174.865 176.300 0.010 0.000 1.150 85 D CA -2.091 51.915 54.000 0.011 0.000 0.870 85 D CB 1.388 42.194 40.800 0.009 0.000 1.153 85 D HN 0.074 nan 8.370 nan 0.000 0.457 86 P HA -0.137 nan 4.420 nan 0.000 0.216 86 P C 0.915 178.216 177.300 0.001 0.000 1.153 86 P CA 1.040 64.140 63.100 0.001 0.000 0.848 86 P CB 0.497 32.195 31.700 -0.003 0.000 0.787 87 K N -0.850 119.551 120.400 0.001 0.000 2.211 87 K HA -0.078 4.245 4.320 0.004 0.000 0.203 87 K C 2.205 178.806 176.600 0.003 0.000 1.050 87 K CA 0.680 56.967 56.287 0.000 0.000 0.945 87 K CB -0.530 31.970 32.500 -0.000 0.000 0.732 87 K HN 0.067 nan 8.250 nan 0.000 0.451 88 L N 1.177 122.404 121.223 0.007 0.000 2.109 88 L HA -0.090 4.253 4.340 0.004 0.000 0.207 88 L C 1.939 178.817 176.870 0.015 0.000 1.086 88 L CA 1.270 56.116 54.840 0.010 0.000 0.760 88 L CB -0.088 41.979 42.059 0.014 0.000 0.910 88 L HN 0.110 nan 8.230 nan 0.000 0.437 89 I N -0.898 119.681 120.570 0.015 0.000 2.226 89 I HA -0.312 3.861 4.170 0.004 0.000 0.245 89 I C 2.477 178.596 176.117 0.004 0.000 1.100 89 I CA 1.161 62.470 61.300 0.015 0.000 1.374 89 I CB -0.402 37.602 38.000 0.007 0.000 1.057 89 I HN 0.238 nan 8.210 nan 0.000 0.413 90 R N 0.957 121.456 120.500 -0.002 0.000 2.096 90 R HA -0.160 4.183 4.340 0.004 0.000 0.235 90 R C 2.323 178.622 176.300 -0.002 0.000 1.127 90 R CA 1.690 57.786 56.100 -0.006 0.000 0.968 90 R CB -0.802 29.494 30.300 -0.007 0.000 0.861 90 R HN 0.485 nan 8.270 nan 0.000 0.440 91 E N 1.071 121.272 120.200 0.002 0.000 2.482 91 E HA -0.078 4.275 4.350 0.004 0.000 0.196 91 E C 1.596 178.201 176.600 0.008 0.000 1.047 91 E CA 1.271 57.673 56.400 0.003 0.000 0.869 91 E CB -0.412 29.289 29.700 0.002 0.000 0.836 91 E HN 0.602 nan 8.360 nan 0.000 0.520 92 T N -3.028 111.534 114.554 0.014 0.000 3.044 92 T HA 0.285 4.637 4.350 0.004 0.000 0.260 92 T C 1.923 176.643 174.700 0.032 0.000 1.019 92 T CA 0.148 62.264 62.100 0.027 0.000 0.921 92 T CB -0.189 68.704 68.868 0.042 0.000 1.053 92 T HN 0.276 nan 8.240 nan 0.000 0.533 93 L N 2.139 123.369 121.223 0.013 0.000 2.131 93 L HA -0.055 4.288 4.340 0.004 0.000 0.210 93 L C 2.970 179.847 176.870 0.012 0.000 1.092 93 L CA 1.663 56.504 54.840 0.001 0.000 0.759 93 L CB -0.541 41.506 42.059 -0.020 0.000 0.903 93 L HN 0.493 nan 8.230 nan 0.000 0.435 94 S N -1.134 114.574 115.700 0.014 0.000 2.478 94 S HA 0.151 4.623 4.470 0.004 0.000 0.222 94 S C 0.910 175.526 174.600 0.028 0.000 1.008 94 S CA -0.311 57.899 58.200 0.016 0.000 0.928 94 S CB -0.332 62.873 63.200 0.008 0.000 0.781 94 S HN 0.177 nan 8.310 nan 0.000 0.518 95 L N 1.679 122.921 121.223 0.033 0.000 2.476 95 L HA 0.339 4.682 4.340 0.004 0.000 0.255 95 L C 0.686 177.591 176.870 0.059 0.000 1.218 95 L CA -0.537 54.325 54.840 0.038 0.000 0.819 95 L CB 0.180 42.258 42.059 0.030 0.000 1.119 95 L HN 0.180 nan 8.230 nan 0.000 0.485 96 E N 0.685 120.919 120.200 0.057 0.000 2.349 96 E HA 0.170 4.523 4.350 0.004 0.000 0.262 96 E C -1.698 174.967 176.600 0.108 0.000 1.088 96 E CA -1.853 54.593 56.400 0.077 0.000 0.899 96 E CB 0.671 30.406 29.700 0.057 0.000 1.044 96 E HN 0.267 nan 8.360 nan 0.000 0.420 97 P HA -0.294 nan 4.420 nan 0.000 0.210 97 P C 1.352 178.761 177.300 0.181 0.000 1.151 97 P CA 3.069 66.332 63.100 0.272 0.000 0.949 97 P CB 0.100 31.952 31.700 0.254 0.000 0.786 98 E N -0.214 120.055 120.200 0.115 0.000 2.114 98 E HA -0.333 4.020 4.350 0.004 0.000 0.199 98 E C 1.972 178.534 176.600 -0.063 0.000 1.008 98 E CA 2.125 58.529 56.400 0.006 0.000 0.810 98 E CB -1.676 28.038 29.700 0.024 0.000 0.739 98 E HN 0.374 nan 8.360 nan 0.000 0.456 99 E N 0.101 120.292 120.200 -0.015 0.000 2.106 99 E HA -0.146 4.206 4.350 0.004 0.000 0.192 99 E C 2.314 178.886 176.600 -0.046 0.000 0.984 99 E CA 1.508 57.893 56.400 -0.024 0.000 0.806 99 E CB -0.103 29.600 29.700 0.005 0.000 0.750 99 E HN 0.756 nan 8.360 nan 0.000 0.458 100 Q N 0.140 119.922 119.800 -0.030 0.000 1.993 100 Q HA -0.185 4.157 4.340 0.004 0.000 0.202 100 Q C 2.226 178.135 176.000 -0.152 0.000 0.984 100 Q CA 1.622 57.410 55.803 -0.025 0.000 0.837 100 Q CB -0.328 28.473 28.738 0.104 0.000 0.902 100 Q HN 0.135 nan 8.270 nan 0.000 0.423 101 K N 1.549 121.690 120.400 -0.431 0.000 2.089 101 K HA -0.270 4.053 4.320 0.004 0.000 0.210 101 K C 2.123 178.561 176.600 -0.271 0.000 1.048 101 K CA 1.728 57.654 56.287 -0.602 0.000 0.926 101 K CB -0.068 31.789 32.500 -1.071 0.000 0.714 101 K HN 0.019 nan 8.250 nan 0.000 0.448 102 K N 0.315 120.597 120.400 -0.196 0.000 2.009 102 K HA -0.132 4.190 4.320 0.004 0.000 0.210 102 K C 1.859 178.414 176.600 -0.074 0.000 1.049 102 K CA 1.783 58.005 56.287 -0.109 0.000 0.929 102 K CB -0.031 32.423 32.500 -0.077 0.000 0.714 102 K HN 0.062 nan 8.250 nan 0.000 0.440 103 V N 1.590 121.467 119.914 -0.061 0.000 2.626 103 V HA -0.216 3.906 4.120 0.004 0.000 0.252 103 V C 2.191 178.267 176.094 -0.031 0.000 1.067 103 V CA 1.458 63.737 62.300 -0.035 0.000 1.081 103 V CB -0.378 31.432 31.823 -0.021 0.000 0.686 103 V HN 0.317 nan 8.190 nan 0.000 0.468 104 I N -0.100 120.445 120.570 -0.042 0.000 2.162 104 I HA -0.190 3.982 4.170 0.004 0.000 0.238 104 I C 2.526 178.628 176.117 -0.024 0.000 1.076 104 I CA 1.575 62.861 61.300 -0.023 0.000 1.353 104 I CB -0.429 37.560 38.000 -0.018 0.000 1.063 104 I HN 0.267 nan 8.210 nan 0.000 0.408 105 E N 1.049 121.224 120.200 -0.042 0.000 2.153 105 E HA -0.141 4.212 4.350 0.004 0.000 0.194 105 E C 1.628 178.214 176.600 -0.023 0.000 0.988 105 E CA 0.947 57.329 56.400 -0.031 0.000 0.811 105 E CB -0.118 29.556 29.700 -0.045 0.000 0.746 105 E HN 0.454 nan 8.360 nan 0.000 0.466 106 A N 0.150 122.954 122.820 -0.027 0.000 2.305 106 A HA 0.293 4.615 4.320 0.004 0.000 0.236 106 A C 0.999 178.576 177.584 -0.013 0.000 1.392 106 A CA 0.847 52.872 52.037 -0.020 0.000 1.205 106 A CB -0.405 18.582 19.000 -0.022 0.000 0.881 106 A HN 0.216 nan 8.150 nan 0.000 0.558 107 A N -2.307 120.507 122.820 -0.010 0.000 2.504 107 A HA 0.470 4.792 4.320 0.004 0.000 0.233 107 A C 1.362 178.945 177.584 -0.003 0.000 1.079 107 A CA 0.658 52.691 52.037 -0.006 0.000 1.080 107 A CB -0.694 18.303 19.000 -0.004 0.000 1.144 107 A HN 1.953 nan 8.150 nan 0.000 0.491 108 G N -0.100 108.697 108.800 -0.004 0.000 2.168 108 G HA2 -0.272 3.690 3.960 0.004 0.000 0.263 108 G HA3 -0.272 3.690 3.960 0.004 0.000 0.263 108 G C 0.189 175.091 174.900 0.003 0.000 0.977 108 G CA 1.044 46.144 45.100 -0.001 0.000 0.659 108 G HN 0.564 nan 8.290 nan 0.000 0.533 109 K N 0.554 120.956 120.400 0.004 0.000 2.087 109 K HA 0.614 4.937 4.320 0.004 0.000 0.255 109 K C 0.435 177.044 176.600 0.015 0.000 0.988 109 K CA -0.679 55.614 56.287 0.010 0.000 0.915 109 K CB 0.930 33.438 32.500 0.013 0.000 1.043 109 K HN 0.357 nan 8.250 nan 0.000 0.457 110 E N 0.474 120.689 120.200 0.025 0.000 2.301 110 E HA 0.471 4.823 4.350 0.004 0.000 0.275 110 E C -1.211 175.424 176.600 0.059 0.000 1.030 110 E CA -0.688 55.734 56.400 0.036 0.000 0.852 110 E CB 1.024 30.746 29.700 0.037 0.000 1.060 110 E HN 0.560 nan 8.360 nan 0.000 0.401 111 A N 5.664 128.531 122.820 0.079 0.000 2.273 111 A HA 0.438 4.760 4.320 0.004 0.000 0.315 111 A C -0.873 176.862 177.584 0.252 0.000 1.256 111 A CA -0.631 51.499 52.037 0.155 0.000 0.851 111 A CB 0.342 19.380 19.000 0.062 0.000 1.172 111 A HN 0.609 nan 8.150 nan 0.000 0.508 112 L N 2.608 123.974 121.223 0.239 0.000 2.287 112 L HA 0.510 4.853 4.340 0.004 0.000 0.287 112 L C 0.843 177.738 176.870 0.042 0.000 1.022 112 L CA -0.679 54.247 54.840 0.143 0.000 0.814 112 L CB 1.311 43.415 42.059 0.076 0.000 1.217 112 L HN 0.786 nan 8.230 nan 0.000 0.420 113 K N 2.171 122.498 120.400 -0.122 0.000 2.339 113 K HA 0.540 4.863 4.320 0.004 0.000 0.286 113 K C -0.132 176.274 176.600 -0.324 0.000 1.050 113 K CA -0.099 55.881 56.287 -0.513 0.000 0.956 113 K CB 1.484 33.721 32.500 -0.437 0.000 0.990 113 K HN 0.652 nan 8.250 nan 0.000 0.475 114 S N 0.648 116.074 115.700 -0.457 0.000 2.851 114 S HA 0.938 5.410 4.470 0.004 0.000 0.313 114 S C -1.520 172.692 174.600 -0.648 0.000 1.163 114 S CA 0.114 58.030 58.200 -0.473 0.000 0.850 114 S CB 0.756 63.712 63.200 -0.407 0.000 1.245 114 S HN 1.553 nan 8.310 nan 0.000 0.558 115 Y N -0.807 119.024 120.300 -0.780 0.000 2.851 115 Y HA 0.617 5.169 4.550 0.004 0.000 0.359 115 Y C -2.000 173.792 175.900 -0.180 0.000 1.231 115 Y CA -1.140 56.598 58.100 -0.603 0.000 1.106 115 Y CB 0.254 38.521 38.460 -0.321 0.000 1.409 115 Y HN 0.663 nan 8.280 nan 0.000 0.454 116 N N 0.877 119.723 118.700 0.243 0.000 2.310 116 N HA 0.502 5.245 4.740 0.004 0.000 0.292 116 N C -1.909 173.752 175.510 0.252 0.000 1.049 116 N CA -0.813 52.342 53.050 0.174 0.000 0.849 116 N CB 2.387 40.921 38.487 0.079 0.000 1.532 116 N HN 0.669 nan 8.380 nan 0.000 0.479 117 Q N 0.553 120.482 119.800 0.215 0.000 2.359 117 Q HA 0.726 5.068 4.340 0.004 0.000 0.275 117 Q C -1.501 174.572 176.000 0.120 0.000 1.082 117 Q CA -0.376 55.544 55.803 0.194 0.000 0.849 117 Q CB 1.889 30.756 28.738 0.216 0.000 1.377 117 Q HN 0.528 nan 8.270 nan 0.000 0.452 118 T N 2.615 117.243 114.554 0.123 0.000 3.842 118 T HA 0.142 4.494 4.350 0.004 0.000 0.336 118 T C -0.911 173.782 174.700 -0.011 0.000 0.900 118 T CA -0.597 61.565 62.100 0.103 0.000 1.022 118 T CB 0.689 69.749 68.868 0.319 0.000 1.068 118 T HN 0.620 nan 8.240 nan 0.000 0.464 119 D N 1.511 121.761 120.400 -0.250 0.000 2.263 119 D HA 0.023 4.665 4.640 0.004 0.000 0.208 119 D C 0.150 175.995 176.300 -0.759 0.000 0.971 119 D CA 1.285 54.911 54.000 -0.624 0.000 0.867 119 D CB 0.167 40.327 40.800 -1.067 0.000 0.929 119 D HN 0.516 nan 8.370 nan 0.000 0.492 120 F N -0.010 120.051 119.950 0.185 0.000 2.539 120 F HA 0.454 4.983 4.527 0.004 0.000 0.328 120 F C -0.314 175.712 175.800 0.377 0.000 1.148 120 F CA -0.994 57.170 58.000 0.273 0.000 0.940 120 F CB 2.028 41.102 39.000 0.124 0.000 1.194 120 F HN -0.443 nan 8.300 nan 0.000 0.438 121 V N 3.283 123.547 119.914 0.583 0.000 2.851 121 V HA 0.622 4.744 4.120 0.004 0.000 0.307 121 V C -0.825 175.420 176.094 0.252 0.000 1.129 121 V CA -1.039 61.503 62.300 0.404 0.000 0.932 121 V CB 2.472 34.354 31.823 0.099 0.000 1.024 121 V HN 0.741 nan 8.190 nan 0.000 0.426 122 K N 2.041 122.475 120.400 0.056 0.000 2.578 122 K HA 0.287 4.610 4.320 0.004 0.000 0.269 122 K C -0.986 175.492 176.600 -0.204 0.000 0.941 122 K CA -0.561 55.543 56.287 -0.306 0.000 0.847 122 K CB 2.007 33.894 32.500 -1.023 0.000 1.397 122 K HN 0.720 nan 8.250 nan 0.000 0.422 123 D N 3.193 123.502 120.400 -0.150 0.000 2.713 123 D HA -0.202 4.441 4.640 0.004 0.000 0.231 123 D C -0.697 175.611 176.300 0.013 0.000 1.173 123 D CA 1.586 55.555 54.000 -0.052 0.000 0.628 123 D CB -0.496 40.282 40.800 -0.036 0.000 1.033 123 D HN 0.716 nan 8.370 nan 0.000 0.419 124 R N -3.024 117.473 120.500 -0.005 0.000 3.423 124 R HA -0.184 4.159 4.340 0.004 0.000 0.271 124 R C -0.723 175.620 176.300 0.072 0.000 1.093 124 R CA 0.563 56.668 56.100 0.008 0.000 0.730 124 R CB -1.719 28.588 30.300 0.011 0.000 1.190 124 R HN 0.148 nan 8.270 nan 0.000 0.437 125 V N -0.335 119.664 119.914 0.142 0.000 2.760 125 V HA 0.827 4.949 4.120 0.004 0.000 0.309 125 V C -0.241 176.077 176.094 0.374 0.000 1.077 125 V CA -0.480 61.984 62.300 0.272 0.000 0.910 125 V CB 2.155 34.226 31.823 0.413 0.000 1.008 125 V HN 0.303 nan 8.190 nan 0.000 0.424 126 A N 5.283 128.314 122.820 0.351 0.000 2.343 126 A HA 0.898 5.220 4.320 0.004 0.000 0.308 126 A C -0.942 176.874 177.584 0.387 0.000 1.092 126 A CA -0.441 51.838 52.037 0.404 0.000 0.751 126 A CB 0.812 20.091 19.000 0.465 0.000 1.203 126 A HN 0.750 nan 8.150 nan 0.000 0.452 127 I N 1.848 122.603 120.570 0.309 0.000 2.412 127 I HA 0.379 4.551 4.170 0.004 0.000 0.296 127 I C -0.348 175.932 176.117 0.272 0.000 0.987 127 I CA -0.331 61.069 61.300 0.165 0.000 1.180 127 I CB 1.792 39.688 38.000 -0.174 0.000 1.340 127 I HN 0.571 nan 8.210 nan 0.000 0.455 128 E N 6.162 126.473 120.200 0.185 0.000 2.325 128 E HA 0.258 4.610 4.350 0.004 0.000 0.248 128 E C -1.169 175.425 176.600 -0.010 0.000 0.912 128 E CA -0.502 55.983 56.400 0.142 0.000 0.782 128 E CB 2.403 32.194 29.700 0.151 0.000 1.264 128 E HN 0.223 nan 8.360 nan 0.000 0.417 129 V N 3.267 123.151 119.914 -0.050 0.000 2.405 129 V HA 0.064 4.186 4.120 0.004 0.000 0.264 129 V C 0.266 176.221 176.094 -0.232 0.000 1.048 129 V CA -0.264 61.850 62.300 -0.310 0.000 0.966 129 V CB 0.867 32.459 31.823 -0.385 0.000 1.015 129 V HN 0.447 nan 8.190 nan 0.000 0.477 130 Q N 4.486 124.062 119.800 -0.374 0.000 2.462 130 Q HA 0.445 4.788 4.340 0.004 0.000 0.247 130 Q C -0.756 175.041 176.000 -0.339 0.000 1.044 130 Q CA -0.077 55.581 55.803 -0.243 0.000 0.803 130 Q CB 0.524 29.207 28.738 -0.093 0.000 1.190 130 Q HN 0.654 nan 8.270 nan 0.000 0.507 131 F N 1.261 121.197 119.950 -0.022 0.000 2.850 131 F HA 0.524 5.052 4.527 0.002 0.000 0.306 131 F C 1.001 176.798 175.800 -0.006 0.000 1.162 131 F CA -0.476 57.528 58.000 0.007 0.000 1.327 131 F CB 1.129 40.139 39.000 0.017 0.000 0.953 131 F HN 0.528 nan 8.300 nan 0.000 0.507 132 G N -0.469 108.378 108.800 0.078 0.000 2.597 132 G HA2 0.293 4.255 3.960 0.004 0.000 0.317 132 G HA3 0.293 4.255 3.960 0.004 0.000 0.317 132 G C -0.611 174.359 174.900 0.117 0.000 1.230 132 G CA -0.764 44.339 45.100 0.005 0.000 0.996 132 G HN -0.180 nan 8.290 nan 0.000 0.490 133 K N 0.349 120.833 120.400 0.140 0.000 2.464 133 K HA -0.174 4.149 4.320 0.004 0.000 0.265 133 K C 1.450 178.162 176.600 0.186 0.000 1.055 133 K CA 0.339 56.732 56.287 0.177 0.000 1.161 133 K CB -0.162 32.408 32.500 0.117 0.000 0.804 133 K HN 0.697 nan 8.250 nan 0.000 0.486 134 Y N 1.540 121.921 120.300 0.136 0.000 2.271 134 Y HA -0.314 4.239 4.550 0.005 0.000 0.284 134 Y C 1.768 177.722 175.900 0.090 0.000 1.189 134 Y CA 1.684 59.837 58.100 0.088 0.000 1.229 134 Y CB -0.779 37.697 38.460 0.027 0.000 0.973 134 Y HN 0.549 nan 8.280 nan 0.000 0.537 135 S N -0.612 114.804 115.700 -0.472 0.000 2.442 135 S HA -0.194 4.279 4.470 0.004 0.000 0.236 135 S C 1.554 176.075 174.600 -0.131 0.000 1.007 135 S CA 0.951 58.937 58.200 -0.358 0.000 0.965 135 S CB -1.264 61.626 63.200 -0.517 0.000 0.773 135 S HN 0.468 nan 8.310 nan 0.000 0.504 136 F N 1.706 121.615 119.950 -0.069 0.000 2.408 136 F HA 0.015 4.544 4.527 0.004 0.000 0.300 136 F C 2.304 178.175 175.800 0.118 0.000 1.090 136 F CA 0.459 58.485 58.000 0.043 0.000 1.427 136 F CB -0.334 38.679 39.000 0.022 0.000 1.070 136 F HN 0.076 nan 8.300 nan 0.000 0.549 137 V N -0.554 119.501 119.914 0.234 0.000 2.379 137 V HA -0.254 3.869 4.120 0.004 0.000 0.245 137 V C 2.516 178.719 176.094 0.182 0.000 1.044 137 V CA 1.701 64.106 62.300 0.175 0.000 1.036 137 V CB -1.178 30.713 31.823 0.114 0.000 0.664 137 V HN 0.327 nan 8.190 nan 0.000 0.453 138 A N -1.067 121.873 122.820 0.200 0.000 1.969 138 A HA -0.232 4.091 4.320 0.004 0.000 0.218 138 A C 2.146 179.931 177.584 0.335 0.000 1.169 138 A CA 1.782 54.012 52.037 0.322 0.000 0.635 138 A CB -0.677 18.431 19.000 0.180 0.000 0.810 138 A HN 0.629 nan 8.150 nan 0.000 0.445 139 Y N 1.143 121.472 120.300 0.048 0.000 2.200 139 Y HA -0.171 4.381 4.550 0.003 0.000 0.290 139 Y C 1.804 177.721 175.900 0.028 0.000 1.137 139 Y CA 1.847 59.935 58.100 -0.020 0.000 1.163 139 Y CB -0.156 38.182 38.460 -0.204 0.000 0.988 139 Y HN 0.338 nan 8.280 nan 0.000 0.518 140 D N 0.140 120.604 120.400 0.107 0.000 2.097 140 D HA -0.184 4.459 4.640 0.004 0.000 0.195 140 D C 2.344 178.640 176.300 -0.007 0.000 0.989 140 D CA 1.662 55.650 54.000 -0.021 0.000 0.827 140 D CB -0.413 40.447 40.800 0.102 0.000 0.966 140 D HN 0.381 nan 8.370 nan 0.000 0.456 141 L N -0.671 120.586 121.223 0.058 0.000 2.023 141 L HA -0.093 4.249 4.340 0.004 0.000 0.205 141 L C 2.236 178.948 176.870 -0.264 0.000 1.073 141 L CA 0.973 55.754 54.840 -0.099 0.000 0.745 141 L CB -0.409 41.461 42.059 -0.316 0.000 0.900 141 L HN -0.020 nan 8.230 nan 0.000 0.435 142 F N -1.597 118.318 119.950 -0.058 0.000 2.664 142 F HA -0.008 4.521 4.527 0.003 0.000 0.296 142 F C 1.968 177.695 175.800 -0.122 0.000 1.125 142 F CA 0.306 58.263 58.000 -0.071 0.000 1.444 142 F CB -0.173 38.793 39.000 -0.057 0.000 1.114 142 F HN -0.211 nan 8.300 nan 0.000 0.576 143 V N -0.715 119.149 119.914 -0.083 0.000 2.721 143 V HA -0.028 4.095 4.120 0.004 0.000 0.236 143 V C 1.951 177.839 176.094 -0.345 0.000 1.116 143 V CA 0.831 62.974 62.300 -0.262 0.000 1.148 143 V CB -0.071 31.430 31.823 -0.538 0.000 0.886 143 V HN 0.030 nan 8.190 nan 0.000 0.490 144 K N -0.555 119.567 120.400 -0.464 0.000 1.975 144 K HA -0.051 4.271 4.320 0.004 0.000 0.210 144 K C 2.221 178.584 176.600 -0.394 0.000 1.041 144 K CA 1.373 57.352 56.287 -0.513 0.000 0.942 144 K CB -0.404 31.760 32.500 -0.560 0.000 0.729 144 K HN 0.410 nan 8.250 nan 0.000 0.439 145 H N 0.598 119.579 119.070 -0.149 0.000 2.353 145 H HA -0.161 4.397 4.556 0.004 0.000 0.298 145 H C 2.185 177.529 175.328 0.028 0.000 1.103 145 H CA 1.892 57.940 56.048 -0.001 0.000 1.293 145 H CB -0.214 29.527 29.762 -0.035 0.000 1.372 145 H HN 0.141 nan 8.280 nan 0.000 0.501 146 M N 0.917 120.559 119.600 0.071 0.000 2.117 146 M HA -0.078 4.404 4.480 0.004 0.000 0.262 146 M C 2.478 178.828 176.300 0.083 0.000 1.065 146 M CA 1.632 56.983 55.300 0.084 0.000 1.114 146 M CB -0.530 32.081 32.600 0.019 0.000 1.361 146 M HN 0.203 nan 8.290 nan 0.000 0.408 147 A N -0.142 122.647 122.820 -0.051 0.000 1.851 147 A HA -0.176 4.146 4.320 0.004 0.000 0.216 147 A C 1.982 179.602 177.584 0.059 0.000 1.195 147 A CA 2.073 54.057 52.037 -0.088 0.000 0.622 147 A CB -1.364 17.475 19.000 -0.267 0.000 0.831 147 A HN 0.531 nan 8.150 nan 0.000 0.444 148 F N -1.571 118.404 119.950 0.042 0.000 2.095 148 F HA -0.159 4.370 4.527 0.003 0.000 0.298 148 F C 2.242 178.087 175.800 0.074 0.000 1.104 148 F CA 0.945 58.980 58.000 0.059 0.000 1.232 148 F CB -1.411 37.640 39.000 0.086 0.000 0.987 148 F HN 0.428 nan 8.300 nan 0.000 0.475 149 Y N 1.069 121.486 120.300 0.195 0.000 2.097 149 Y HA -0.257 4.296 4.550 0.005 0.000 0.282 149 Y C 2.637 178.561 175.900 0.039 0.000 1.152 149 Y CA 2.168 60.314 58.100 0.077 0.000 1.136 149 Y CB -0.904 37.577 38.460 0.035 0.000 0.975 149 Y HN -0.079 nan 8.280 nan 0.000 0.498 150 V N -2.525 117.369 119.914 -0.034 0.000 2.515 150 V HA -0.169 3.954 4.120 0.004 0.000 0.250 150 V C 1.942 177.974 176.094 -0.104 0.000 1.058 150 V CA 2.249 64.471 62.300 -0.129 0.000 1.064 150 V CB -1.162 30.647 31.823 -0.023 0.000 0.675 150 V HN 0.359 nan 8.190 nan 0.000 0.461 151 S N -0.132 115.559 115.700 -0.015 0.000 2.603 151 S HA -0.035 4.437 4.470 0.004 0.000 0.229 151 S C 1.037 175.625 174.600 -0.021 0.000 0.972 151 S CA 1.033 59.240 58.200 0.012 0.000 0.935 151 S CB -0.770 62.492 63.200 0.102 0.000 0.769 151 S HN 0.880 nan 8.310 nan 0.000 0.536 152 D N 0.323 120.671 120.400 -0.087 0.000 2.835 152 D HA -0.144 4.499 4.640 0.004 0.000 0.230 152 D C 0.516 176.781 176.300 -0.058 0.000 1.130 152 D CA 0.760 54.692 54.000 -0.113 0.000 0.738 152 D CB -1.039 39.701 40.800 -0.100 0.000 1.090 152 D HN 0.431 nan 8.370 nan 0.000 0.433 153 K N -0.417 119.970 120.400 -0.023 0.000 2.399 153 K HA 0.314 4.637 4.320 0.004 0.000 0.196 153 K C 1.217 177.754 176.600 -0.105 0.000 1.117 153 K CA 0.019 56.264 56.287 -0.070 0.000 0.965 153 K CB 1.311 33.755 32.500 -0.095 0.000 0.983 153 K HN 0.281 nan 8.250 nan 0.000 0.531 154 I N 0.140 120.704 120.570 -0.011 0.000 2.957 154 I HA 0.141 4.314 4.170 0.004 0.000 0.310 154 I C -0.716 175.445 176.117 0.074 0.000 1.063 154 I CA -0.380 60.942 61.300 0.037 0.000 1.033 154 I CB 2.156 40.254 38.000 0.162 0.000 1.230 154 I HN -0.073 nan 8.210 nan 0.000 0.447 155 D N 2.812 123.211 120.400 -0.000 0.000 2.479 155 D HA 0.241 4.884 4.640 0.004 0.000 0.216 155 D C -0.736 175.400 176.300 -0.273 0.000 1.110 155 D CA 0.594 54.492 54.000 -0.171 0.000 0.841 155 D CB 1.398 41.902 40.800 -0.494 0.000 1.040 155 D HN 0.155 nan 8.370 nan 0.000 0.505 156 V N -0.094 119.744 119.914 -0.127 0.000 2.915 156 V HA 0.624 4.746 4.120 0.004 0.000 0.282 156 V C -1.173 174.887 176.094 -0.056 0.000 1.445 156 V CA -0.531 61.673 62.300 -0.161 0.000 0.953 156 V CB 1.455 33.180 31.823 -0.163 0.000 1.140 156 V HN 0.031 nan 8.190 nan 0.000 0.440 157 G N 4.334 113.031 108.800 -0.171 0.000 2.367 157 G HA2 0.638 4.601 3.960 0.004 0.000 0.314 157 G HA3 0.638 4.601 3.960 0.004 0.000 0.314 157 G C -1.053 173.606 174.900 -0.402 0.000 1.130 157 G CA -0.555 44.358 45.100 -0.313 0.000 0.864 157 G HN 1.102 nan 8.290 nan 0.000 0.486 158 V N 1.420 121.217 119.914 -0.194 0.000 2.495 158 V HA 0.494 4.617 4.120 0.004 0.000 0.298 158 V C -0.508 175.566 176.094 -0.034 0.000 1.031 158 V CA -0.712 61.531 62.300 -0.096 0.000 0.871 158 V CB 1.672 33.500 31.823 0.007 0.000 0.988 158 V HN 0.834 nan 8.190 nan 0.000 0.432 159 E N 4.070 124.243 120.200 -0.045 0.000 2.216 159 E HA 0.580 4.932 4.350 0.004 0.000 0.260 159 E C -1.309 175.286 176.600 -0.008 0.000 0.880 159 E CA -0.296 56.116 56.400 0.021 0.000 0.765 159 E CB 1.450 31.160 29.700 0.017 0.000 1.174 159 E HN 0.618 nan 8.360 nan 0.000 0.417 160 I N 5.877 126.397 120.570 -0.083 0.000 2.336 160 I HA 0.370 4.542 4.170 0.004 0.000 0.292 160 I C -0.521 175.459 176.117 -0.229 0.000 0.991 160 I CA -0.585 60.630 61.300 -0.142 0.000 1.227 160 I CB 0.660 38.494 38.000 -0.276 0.000 1.366 160 I HN 0.404 nan 8.210 nan 0.000 0.466 161 L N 7.819 128.975 121.223 -0.111 0.000 2.333 161 L HA 0.642 4.984 4.340 0.004 0.000 0.263 161 L C -2.603 174.238 176.870 -0.048 0.000 1.014 161 L CA -1.948 52.817 54.840 -0.126 0.000 0.820 161 L CB 2.566 44.657 42.059 0.053 0.000 1.352 161 L HN 0.327 nan 8.230 nan 0.000 0.421 162 P HA 0.239 nan 4.420 nan 0.000 0.290 162 P C -0.935 176.466 177.300 0.169 0.000 1.276 162 P CA -0.544 62.631 63.100 0.124 0.000 0.808 162 P CB 1.263 33.123 31.700 0.268 0.000 0.966 163 M N 2.591 122.262 119.600 0.118 0.000 2.167 163 M HA 0.042 4.524 4.480 0.004 0.000 0.300 163 M C 1.769 178.151 176.300 0.136 0.000 1.171 163 M CA 0.111 55.495 55.300 0.140 0.000 1.171 163 M CB -0.159 32.461 32.600 0.034 0.000 1.396 163 M HN 0.333 nan 8.290 nan 0.000 0.466 164 K N 1.631 122.093 120.400 0.103 0.000 2.211 164 K HA -0.198 4.124 4.320 0.004 0.000 0.204 164 K C 1.487 178.055 176.600 -0.054 0.000 1.047 164 K CA 1.943 58.188 56.287 -0.070 0.000 0.935 164 K CB -0.113 32.227 32.500 -0.268 0.000 0.728 164 K HN 0.698 nan 8.250 nan 0.000 0.452 165 E N -0.640 119.548 120.200 -0.020 0.000 2.427 165 E HA -0.118 4.235 4.350 0.004 0.000 0.196 165 E C 1.674 178.267 176.600 -0.013 0.000 1.028 165 E CA 0.671 57.061 56.400 -0.018 0.000 0.864 165 E CB -0.117 29.575 29.700 -0.014 0.000 0.813 165 E HN 0.261 nan 8.360 nan 0.000 0.514 166 L N 1.321 122.537 121.223 -0.012 0.000 2.269 166 L HA 0.094 4.436 4.340 0.004 0.000 0.200 166 L C 2.196 179.075 176.870 0.016 0.000 1.069 166 L CA 1.640 56.443 54.840 -0.062 0.000 0.804 166 L CB -0.240 41.779 42.059 -0.067 0.000 0.987 166 L HN 0.177 nan 8.230 nan 0.000 0.468 167 S N -1.004 114.747 115.700 0.085 0.000 2.447 167 S HA -0.220 4.252 4.470 0.004 0.000 0.233 167 S C 1.985 176.639 174.600 0.091 0.000 1.006 167 S CA 1.109 59.390 58.200 0.134 0.000 0.957 167 S CB -0.708 62.616 63.200 0.205 0.000 0.773 167 S HN 0.511 nan 8.310 nan 0.000 0.507 168 K N 1.267 121.693 120.400 0.043 0.000 2.515 168 K HA 0.012 4.334 4.320 0.004 0.000 0.196 168 K C 0.759 177.396 176.600 0.062 0.000 1.038 168 K CA 0.953 57.254 56.287 0.024 0.000 0.967 168 K CB 0.017 32.511 32.500 -0.011 0.000 0.780 168 K HN 0.547 nan 8.250 nan 0.000 0.483 169 E N -0.097 120.164 120.200 0.102 0.000 2.812 169 E HA 0.165 4.517 4.350 0.004 0.000 0.211 169 E C -0.468 176.252 176.600 0.201 0.000 0.986 169 E CA -0.184 56.316 56.400 0.166 0.000 1.119 169 E CB 0.732 30.599 29.700 0.277 0.000 1.046 169 E HN 0.194 nan 8.360 nan 0.000 0.474 170 M N 0.006 119.694 119.600 0.147 0.000 2.761 170 M HA 0.378 4.861 4.480 0.004 0.000 0.305 170 M C 0.274 176.639 176.300 0.108 0.000 1.235 170 M CA -0.811 54.571 55.300 0.136 0.000 0.850 170 M CB 1.890 34.573 32.600 0.138 0.000 1.744 170 M HN -0.194 nan 8.290 nan 0.000 0.480 171 S N 0.787 116.542 115.700 0.093 0.000 2.572 171 S HA 0.052 4.524 4.470 0.004 0.000 0.267 171 S C 0.125 174.783 174.600 0.097 0.000 1.361 171 S CA -0.366 57.883 58.200 0.081 0.000 1.009 171 S CB 0.699 63.940 63.200 0.068 0.000 0.888 171 S HN 0.672 nan 8.310 nan 0.000 0.553 172 S N 0.104 115.856 115.700 0.086 0.000 2.580 172 S HA 0.414 4.886 4.470 0.004 0.000 0.266 172 S C 1.500 176.178 174.600 0.129 0.000 1.354 172 S CA 0.579 58.837 58.200 0.098 0.000 1.008 172 S CB -0.157 63.090 63.200 0.079 0.000 0.898 172 S HN 1.404 nan 8.310 nan 0.000 0.555 173 G N 2.044 110.942 108.800 0.163 0.000 2.253 173 G HA2 -0.222 3.740 3.960 0.004 0.000 0.251 173 G HA3 -0.222 3.740 3.960 0.004 0.000 0.251 173 G C 0.232 175.311 174.900 0.299 0.000 0.998 173 G CA 0.247 45.492 45.100 0.241 0.000 0.621 173 G HN 0.744 nan 8.290 nan 0.000 0.524 174 I N 2.568 123.279 120.570 0.234 0.000 2.519 174 I HA 0.382 4.554 4.170 0.004 0.000 0.287 174 I C 1.522 177.794 176.117 0.258 0.000 1.047 174 I CA 0.129 61.578 61.300 0.248 0.000 1.381 174 I CB 1.361 39.500 38.000 0.232 0.000 1.417 174 I HN 0.429 nan 8.210 nan 0.000 0.540 175 S N 5.878 121.724 115.700 0.242 0.000 2.617 175 S HA 0.368 4.840 4.470 0.004 0.000 0.259 175 S C -0.782 173.921 174.600 0.172 0.000 1.301 175 S CA -0.269 58.014 58.200 0.138 0.000 0.984 175 S CB 0.929 64.194 63.200 0.107 0.000 0.954 175 S HN 0.526 nan 8.310 nan 0.000 0.572 176 Y N -2.228 118.117 120.300 0.074 0.000 2.433 176 Y HA 0.487 5.044 4.550 0.011 0.000 0.337 176 Y C 0.563 176.527 175.900 0.107 0.000 1.026 176 Y CA -1.714 56.438 58.100 0.087 0.000 1.037 176 Y CB 0.042 38.540 38.460 0.063 0.000 1.245 176 Y HN 0.692 nan 8.280 nan 0.000 0.443 177 Y N 2.224 122.599 120.300 0.125 0.000 1.967 177 Y HA -0.404 4.148 4.550 0.004 0.000 0.255 177 Y C 1.908 177.849 175.900 0.069 0.000 1.197 177 Y CA 2.951 61.090 58.100 0.065 0.000 1.088 177 Y CB -0.073 38.436 38.460 0.082 0.000 0.917 177 Y HN 0.893 nan 8.280 nan 0.000 0.497 178 E N -0.153 120.302 120.200 0.424 0.000 2.095 178 E HA -0.286 4.067 4.350 0.004 0.000 0.212 178 E C 2.413 179.049 176.600 0.060 0.000 1.044 178 E CA 1.932 58.505 56.400 0.287 0.000 0.857 178 E CB -1.125 28.818 29.700 0.404 0.000 0.764 178 E HN 0.693 nan 8.360 nan 0.000 0.462 179 G N 0.733 109.496 108.800 -0.062 0.000 2.480 179 G HA2 -0.308 3.654 3.960 0.004 0.000 0.216 179 G HA3 -0.308 3.654 3.960 0.004 0.000 0.216 179 G C 1.356 176.116 174.900 -0.233 0.000 1.200 179 G CA 0.909 45.807 45.100 -0.336 0.000 0.782 179 G HN 0.118 nan 8.290 nan 0.000 0.554 180 E N 0.359 120.375 120.200 -0.306 0.000 2.118 180 E HA -0.083 4.270 4.350 0.004 0.000 0.195 180 E C 2.440 178.915 176.600 -0.209 0.000 0.992 180 E CA 0.249 56.535 56.400 -0.191 0.000 0.804 180 E CB -0.549 29.052 29.700 -0.165 0.000 0.741 180 E HN 0.440 nan 8.360 nan 0.000 0.458 181 L N -0.044 120.967 121.223 -0.353 0.000 2.079 181 L HA -0.246 4.096 4.340 0.004 0.000 0.210 181 L C 2.403 179.128 176.870 -0.241 0.000 1.081 181 L CA 1.541 56.121 54.840 -0.433 0.000 0.752 181 L CB -0.298 41.391 42.059 -0.616 0.000 0.896 181 L HN 0.139 nan 8.230 nan 0.000 0.433 182 Y N 1.228 121.387 120.300 -0.236 0.000 2.145 182 Y HA -0.307 4.246 4.550 0.005 0.000 0.286 182 Y C 2.307 178.138 175.900 -0.115 0.000 1.145 182 Y CA 2.384 60.393 58.100 -0.151 0.000 1.148 182 Y CB -0.498 37.902 38.460 -0.101 0.000 0.981 182 Y HN 0.316 nan 8.280 nan 0.000 0.507 183 N N -0.917 117.806 118.700 0.039 0.000 2.192 183 N HA -0.224 4.518 4.740 0.004 0.000 0.188 183 N C 1.628 177.120 175.510 -0.029 0.000 1.013 183 N CA 1.477 54.535 53.050 0.013 0.000 0.863 183 N CB -0.142 38.384 38.487 0.065 0.000 0.990 183 N HN 0.201 nan 8.380 nan 0.000 0.430 184 V N 0.919 120.775 119.914 -0.097 0.000 2.331 184 V HA -0.091 4.031 4.120 0.004 0.000 0.242 184 V C 2.085 178.090 176.094 -0.149 0.000 1.034 184 V CA 0.895 63.121 62.300 -0.123 0.000 1.027 184 V CB -0.246 31.425 31.823 -0.254 0.000 0.667 184 V HN 0.256 nan 8.190 nan 0.000 0.457 185 I N 0.726 121.151 120.570 -0.242 0.000 2.226 185 I HA -0.234 3.938 4.170 0.004 0.000 0.245 185 I C 2.622 178.581 176.117 -0.263 0.000 1.100 185 I CA 1.750 62.908 61.300 -0.237 0.000 1.374 185 I CB -1.255 36.571 38.000 -0.291 0.000 1.057 185 I HN 0.381 nan 8.210 nan 0.000 0.413 186 R N 1.953 122.188 120.500 -0.442 0.000 2.153 186 R HA -0.211 4.132 4.340 0.004 0.000 0.252 186 R C 1.172 177.348 176.300 -0.207 0.000 1.158 186 R CA 1.587 57.408 56.100 -0.465 0.000 0.975 186 R CB -0.215 29.751 30.300 -0.556 0.000 0.871 186 R HN 0.597 nan 8.270 nan 0.000 0.450 187 Q N 0.200 119.929 119.800 -0.118 0.000 2.901 187 Q HA 0.321 4.663 4.340 0.004 0.000 0.265 187 Q C 0.144 176.142 176.000 -0.003 0.000 1.263 187 Q CA -0.124 55.655 55.803 -0.040 0.000 1.088 187 Q CB 1.062 29.803 28.738 0.005 0.000 1.339 187 Q HN 0.433 nan 8.270 nan 0.000 0.546 188 G N 2.985 111.773 108.800 -0.019 0.000 2.601 188 G HA2 -0.381 3.581 3.960 0.004 0.000 0.261 188 G HA3 -0.381 3.581 3.960 0.004 0.000 0.261 188 G C -0.044 174.880 174.900 0.040 0.000 1.289 188 G CA 0.139 45.243 45.100 0.006 0.000 0.920 188 G HN 0.866 nan 8.290 nan 0.000 0.571 189 R N -0.945 119.589 120.500 0.055 0.000 2.688 189 R HA 0.568 4.911 4.340 0.004 0.000 0.396 189 R C 0.873 177.186 176.300 0.022 0.000 1.081 189 R CA 0.429 56.586 56.100 0.095 0.000 1.093 189 R CB 0.369 30.709 30.300 0.065 0.000 1.338 189 R HN 1.542 nan 8.270 nan 0.000 0.613 190 G N 0.338 109.172 108.800 0.057 0.000 4.596 190 G HA2 0.264 4.226 3.960 0.004 0.000 0.276 190 G HA3 0.264 4.226 3.960 0.004 0.000 0.276 190 G C -0.781 174.173 174.900 0.089 0.000 1.013 190 G CA 0.025 45.121 45.100 -0.008 0.000 0.778 190 G HN 0.078 nan 8.290 nan 0.000 0.389 191 V N 2.446 122.477 119.914 0.194 0.000 2.525 191 V HA 0.470 4.592 4.120 0.004 0.000 0.299 191 V C -2.232 173.936 176.094 0.123 0.000 1.034 191 V CA -1.815 60.592 62.300 0.179 0.000 0.863 191 V CB 2.741 34.661 31.823 0.163 0.000 0.999 191 V HN 0.100 nan 8.190 nan 0.000 0.423 192 P HA 0.233 nan 4.420 nan 0.000 0.274 192 P C -0.323 177.014 177.300 0.060 0.000 1.237 192 P CA -0.366 62.703 63.100 -0.053 0.000 0.793 192 P CB 1.295 32.741 31.700 -0.425 0.000 0.977 193 A N 1.731 124.570 122.820 0.032 0.000 3.091 193 A HA 0.400 4.723 4.320 0.004 0.000 0.264 193 A C -0.092 177.431 177.584 -0.103 0.000 1.673 193 A CA -0.228 51.810 52.037 0.001 0.000 1.362 193 A CB -1.095 17.935 19.000 0.050 0.000 1.137 193 A HN 0.403 nan 8.150 nan 0.000 0.617 194 V N 1.937 121.706 119.914 -0.241 0.000 2.777 194 V HA 0.481 4.603 4.120 0.004 0.000 0.306 194 V C -2.996 172.816 176.094 -0.468 0.000 1.112 194 V CA -2.063 59.859 62.300 -0.630 0.000 0.917 194 V CB 2.745 34.320 31.823 -0.413 0.000 1.018 194 V HN 0.418 nan 8.190 nan 0.000 0.426 195 P HA 0.371 nan 4.420 nan 0.000 0.267 195 P C -1.003 176.119 177.300 -0.297 0.000 1.205 195 P CA 0.375 63.243 63.100 -0.386 0.000 0.765 195 P CB 0.380 31.844 31.700 -0.394 0.000 0.828 196 L N 2.252 123.353 121.223 -0.205 0.000 2.409 196 L HA 0.632 4.975 4.340 0.004 0.000 0.255 196 L C -0.844 175.901 176.870 -0.209 0.000 1.027 196 L CA -1.238 53.467 54.840 -0.225 0.000 0.834 196 L CB 2.435 44.363 42.059 -0.219 0.000 1.426 196 L HN -0.053 nan 8.230 nan 0.000 0.411 197 V N 2.721 122.519 119.914 -0.193 0.000 2.445 197 V HA 0.349 4.471 4.120 0.004 0.000 0.283 197 V C -0.357 175.710 176.094 -0.045 0.000 1.014 197 V CA -0.304 61.906 62.300 -0.149 0.000 0.852 197 V CB 1.705 33.422 31.823 -0.176 0.000 1.021 197 V HN 0.446 nan 8.190 nan 0.000 0.435 198 L N 5.919 127.176 121.223 0.057 0.000 2.265 198 L HA 0.599 4.941 4.340 0.004 0.000 0.288 198 L C -0.471 176.588 176.870 0.315 0.000 1.058 198 L CA -0.175 54.771 54.840 0.176 0.000 0.809 198 L CB 1.149 43.334 42.059 0.211 0.000 1.179 198 L HN 0.461 nan 8.230 nan 0.000 0.429 199 I N 2.327 123.043 120.570 0.243 0.000 2.406 199 I HA 0.380 4.552 4.170 0.004 0.000 0.290 199 I C 0.502 176.686 176.117 0.112 0.000 0.999 199 I CA -0.360 61.047 61.300 0.178 0.000 1.124 199 I CB 1.988 40.074 38.000 0.144 0.000 1.289 199 I HN 0.650 nan 8.210 nan 0.000 0.441 200 G N 7.747 116.441 108.800 -0.177 0.000 3.428 200 G HA2 0.490 4.452 3.960 0.004 0.000 0.344 200 G HA3 0.490 4.452 3.960 0.004 0.000 0.344 200 G C -0.004 174.789 174.900 -0.177 0.000 1.256 200 G CA -0.375 44.557 45.100 -0.280 0.000 1.209 200 G HN 0.664 nan 8.290 nan 0.000 0.470 201 I N -0.346 120.202 120.570 -0.038 0.000 3.194 201 I HA 0.637 4.809 4.170 0.004 0.000 0.283 201 I C 0.574 176.699 176.117 0.014 0.000 1.199 201 I CA -0.306 61.000 61.300 0.010 0.000 1.328 201 I CB 1.660 39.723 38.000 0.104 0.000 1.404 201 I HN 0.341 nan 8.210 nan 0.000 0.618 202 A N 2.720 125.543 122.820 0.005 0.000 2.604 202 A HA 0.444 4.766 4.320 0.004 0.000 0.206 202 A C -2.643 174.908 177.584 -0.055 0.000 1.959 202 A CA -0.501 51.523 52.037 -0.021 0.000 1.535 202 A CB -1.190 17.796 19.000 -0.022 0.000 0.924 202 A HN 0.654 nan 8.150 nan 0.000 0.640 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 203 P CB 0.000 31.697 31.700 -0.005 0.000 0.726