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 1ry9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSNINLVQLV RDSLFTIGCP PSIITDLDSH SAITISLDSM PAINIALVNE DATA SEQUENCE QVMLWANFDA PSDVKLQSSA YNILNLMLMN FSYSINELVE LHRSDEYLQL DATA SEQUENCE RVVIKDDYVH DGIVFAEILH EFYQRMEILN GVL 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 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 S N 1.251 116.981 115.700 0.050 0.000 2.607 2 S HA 0.572 5.042 4.470 -0.000 0.000 0.273 2 S C -0.140 174.428 174.600 -0.053 0.000 1.148 2 S CA -0.148 58.012 58.200 -0.067 0.000 0.833 2 S CB 1.245 64.385 63.200 -0.101 0.000 1.130 2 S HN 0.348 nan 8.310 nan 0.000 0.470 3 N N 2.058 120.700 118.700 -0.098 0.000 2.322 3 N HA 0.050 4.790 4.740 -0.000 0.000 0.194 3 N C 1.148 176.619 175.510 -0.065 0.000 1.126 3 N CA 0.012 53.028 53.050 -0.058 0.000 0.845 3 N CB -0.350 38.111 38.487 -0.043 0.000 0.976 3 N HN 0.488 nan 8.380 nan 0.000 0.475 4 I N 1.561 122.087 120.570 -0.072 0.000 2.208 4 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 4 I C 1.196 177.280 176.117 -0.055 0.000 1.097 4 I CA 1.487 62.750 61.300 -0.061 0.000 1.363 4 I CB -0.596 37.369 38.000 -0.057 0.000 1.051 4 I HN 0.221 nan 8.210 nan 0.000 0.413 5 N N -0.306 118.363 118.700 -0.052 0.000 2.188 5 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 5 N C 1.733 177.187 175.510 -0.093 0.000 1.018 5 N CA 1.102 54.118 53.050 -0.057 0.000 0.858 5 N CB -0.244 38.220 38.487 -0.038 0.000 0.989 5 N HN 0.286 nan 8.380 nan 0.000 0.426 6 L N 0.879 122.043 121.223 -0.098 0.000 2.056 6 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 6 L C 1.894 178.698 176.870 -0.110 0.000 1.078 6 L CA 1.227 55.986 54.840 -0.136 0.000 0.749 6 L CB -0.382 41.617 42.059 -0.099 0.000 0.901 6 L HN -0.026 nan 8.230 nan 0.000 0.433 7 V N -0.614 119.256 119.914 -0.072 0.000 2.343 7 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 7 V C 2.583 178.649 176.094 -0.047 0.000 1.051 7 V CA 1.823 64.093 62.300 -0.050 0.000 1.036 7 V CB -0.599 31.198 31.823 -0.042 0.000 0.654 7 V HN 0.521 nan 8.190 nan 0.000 0.451 8 Q N -0.276 119.490 119.800 -0.057 0.000 2.119 8 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 8 Q C 1.931 177.896 176.000 -0.059 0.000 0.972 8 Q CA 1.682 57.455 55.803 -0.051 0.000 0.847 8 Q CB -0.486 28.221 28.738 -0.051 0.000 0.903 8 Q HN 0.565 nan 8.270 nan 0.000 0.433 9 L N -0.871 120.289 121.223 -0.104 0.000 2.056 9 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 9 L C 1.982 178.812 176.870 -0.067 0.000 1.078 9 L CA 1.440 56.191 54.840 -0.148 0.000 0.749 9 L CB -0.571 41.282 42.059 -0.344 0.000 0.901 9 L HN 0.114 nan 8.230 nan 0.000 0.433 10 V N -0.191 119.696 119.914 -0.044 0.000 2.358 10 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 10 V C 2.736 178.877 176.094 0.078 0.000 1.047 10 V CA 1.861 64.207 62.300 0.077 0.000 1.035 10 V CB -0.691 31.167 31.823 0.059 0.000 0.658 10 V HN 0.432 nan 8.190 nan 0.000 0.452 11 R N -0.035 120.489 120.500 0.041 0.000 2.073 11 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 11 R C 2.135 178.495 176.300 0.099 0.000 1.134 11 R CA 1.909 58.044 56.100 0.060 0.000 0.952 11 R CB -0.477 29.840 30.300 0.028 0.000 0.850 11 R HN 0.511 nan 8.270 nan 0.000 0.433 12 D N -0.123 120.310 120.400 0.055 0.000 2.144 12 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 12 D C 1.928 178.309 176.300 0.135 0.000 0.984 12 D CA 1.238 55.269 54.000 0.051 0.000 0.834 12 D CB -0.147 40.650 40.800 -0.006 0.000 0.955 12 D HN 0.061 nan 8.370 nan 0.000 0.465 13 S N 0.200 115.985 115.700 0.141 0.000 2.355 13 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 13 S C 2.174 176.853 174.600 0.132 0.000 1.031 13 S CA 0.408 58.705 58.200 0.162 0.000 0.993 13 S CB -0.179 63.173 63.200 0.252 0.000 0.859 13 S HN 0.217 nan 8.310 nan 0.000 0.453 14 L N 0.141 121.437 121.223 0.121 0.000 2.191 14 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 14 L C 2.115 179.027 176.870 0.070 0.000 1.103 14 L CA 0.981 55.861 54.840 0.067 0.000 0.769 14 L CB -0.413 41.675 42.059 0.049 0.000 0.908 14 L HN 0.265 nan 8.230 nan 0.000 0.438 15 F N 0.615 120.563 119.950 -0.003 0.000 2.102 15 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 15 F C 2.465 178.257 175.800 -0.013 0.000 1.105 15 F CA 1.986 59.981 58.000 -0.008 0.000 1.239 15 F CB -0.178 38.820 39.000 -0.004 0.000 0.991 15 F HN -0.066 nan 8.300 nan 0.000 0.474 16 T N 1.074 115.782 114.554 0.255 0.000 2.788 16 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 16 T C 2.017 176.720 174.700 0.004 0.000 1.044 16 T CA 1.727 63.911 62.100 0.141 0.000 1.139 16 T CB -0.393 68.547 68.868 0.121 0.000 0.867 16 T HN 0.271 nan 8.240 nan 0.000 0.454 17 I N 0.329 120.887 120.570 -0.020 0.000 2.546 17 I HA 0.073 4.243 4.170 -0.000 0.000 0.255 17 I C 2.102 178.155 176.117 -0.106 0.000 1.163 17 I CA 0.944 62.202 61.300 -0.070 0.000 1.457 17 I CB -0.239 37.724 38.000 -0.061 0.000 1.092 17 I HN 0.483 nan 8.210 nan 0.000 0.434 18 G N 0.064 108.778 108.800 -0.144 0.000 2.184 18 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 18 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 18 G C 0.244 175.043 174.900 -0.170 0.000 0.995 18 G CA -0.161 44.824 45.100 -0.191 0.000 0.651 18 G HN 0.334 nan 8.290 nan 0.000 0.511 19 C N 2.324 121.545 119.300 -0.133 0.000 2.534 19 C HA 0.710 5.170 4.460 -0.000 0.000 0.385 19 C C -1.015 173.918 174.990 -0.095 0.000 1.264 19 C CA -1.239 57.718 59.018 -0.102 0.000 2.342 19 C CB 1.020 28.711 27.740 -0.081 0.000 2.564 19 C HN 0.473 nan 8.230 nan 0.000 0.603 20 P HA 0.283 nan 4.420 nan 0.000 0.281 20 P C -2.271 175.019 177.300 -0.017 0.000 1.249 20 P CA -1.377 61.695 63.100 -0.047 0.000 0.810 20 P CB 0.388 32.063 31.700 -0.041 0.000 1.008 21 P HA -0.031 nan 4.420 nan 0.000 0.249 21 P C 1.041 178.343 177.300 0.004 0.000 1.241 21 P CA 0.470 63.580 63.100 0.017 0.000 0.781 21 P CB -0.330 31.393 31.700 0.039 0.000 1.088 22 S N -0.014 115.683 115.700 -0.005 0.000 2.522 22 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 22 S C 1.798 176.391 174.600 -0.012 0.000 0.986 22 S CA 0.253 58.448 58.200 -0.008 0.000 0.929 22 S CB -1.250 61.944 63.200 -0.010 0.000 0.769 22 S HN 0.367 nan 8.310 nan 0.000 0.529 23 I N -1.668 118.894 120.570 -0.014 0.000 3.603 23 I HA 0.444 4.613 4.170 -0.000 0.000 0.297 23 I C 0.636 176.741 176.117 -0.020 0.000 1.269 23 I CA -0.261 61.028 61.300 -0.019 0.000 1.361 23 I CB 0.035 38.022 38.000 -0.023 0.000 1.063 23 I HN 0.209 nan 8.210 nan 0.000 0.448 24 I N 4.070 124.631 120.570 -0.014 0.000 2.331 24 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 24 I C -0.421 175.685 176.117 -0.017 0.000 0.998 24 I CA 0.298 61.589 61.300 -0.016 0.000 1.267 24 I CB 1.299 39.297 38.000 -0.004 0.000 1.386 24 I HN 0.333 nan 8.210 nan 0.000 0.476 25 T N 3.260 117.799 114.554 -0.026 0.000 2.864 25 T HA 0.731 5.081 4.350 -0.000 0.000 0.299 25 T C -1.138 173.547 174.700 -0.025 0.000 1.166 25 T CA -0.772 61.315 62.100 -0.022 0.000 1.007 25 T CB 2.485 71.340 68.868 -0.021 0.000 1.219 25 T HN 0.656 nan 8.240 nan 0.000 0.506 26 D N 0.085 120.474 120.400 -0.017 0.000 2.599 26 D HA 0.425 5.065 4.640 -0.000 0.000 0.252 26 D C 0.133 176.431 176.300 -0.002 0.000 1.232 26 D CA -0.888 53.105 54.000 -0.012 0.000 0.819 26 D CB 0.612 41.403 40.800 -0.015 0.000 1.401 26 D HN 0.344 nan 8.370 nan 0.000 0.429 27 L N 0.272 121.501 121.223 0.009 0.000 2.145 27 L HA 0.251 4.591 4.340 -0.000 0.000 0.201 27 L C 0.345 177.225 176.870 0.017 0.000 1.075 27 L CA 1.829 56.679 54.840 0.018 0.000 0.773 27 L CB -0.813 41.266 42.059 0.033 0.000 0.936 27 L HN 0.781 nan 8.230 nan 0.000 0.451 28 D N -5.115 115.294 120.400 0.015 0.000 2.970 28 D HA 0.084 4.724 4.640 -0.000 0.000 0.344 28 D C 0.453 176.725 176.300 -0.048 0.000 1.365 28 D CA 0.186 54.188 54.000 0.002 0.000 0.910 28 D CB 0.109 40.936 40.800 0.045 0.000 1.445 28 D HN -0.176 nan 8.370 nan 0.000 0.532 29 S N -1.812 113.807 115.700 -0.134 0.000 2.607 29 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 29 S C 0.261 174.562 174.600 -0.499 0.000 0.969 29 S CA 0.425 58.440 58.200 -0.308 0.000 0.927 29 S CB -0.649 62.319 63.200 -0.386 0.000 0.772 29 S HN 0.528 nan 8.310 nan 0.000 0.533 30 H N 0.904 119.982 119.070 0.013 0.000 3.058 30 H HA 0.348 4.904 4.556 -0.000 0.000 0.266 30 H C 0.782 176.127 175.328 0.028 0.000 1.135 30 H CA 0.361 56.419 56.048 0.017 0.000 1.174 30 H CB 0.433 30.204 29.762 0.015 0.000 1.581 30 H HN 0.587 nan 8.280 nan 0.000 0.553 31 S N 0.550 116.309 115.700 0.098 0.000 2.730 31 S HA 0.665 5.135 4.470 -0.000 0.000 0.284 31 S C 0.576 175.226 174.600 0.083 0.000 1.153 31 S CA -0.437 57.819 58.200 0.093 0.000 0.995 31 S CB 2.152 65.394 63.200 0.070 0.000 1.058 31 S HN 0.256 nan 8.310 nan 0.000 0.552 32 A N 0.375 123.262 122.820 0.111 0.000 2.386 32 A HA 0.586 4.906 4.320 -0.000 0.000 0.248 32 A C -0.060 177.532 177.584 0.014 0.000 1.082 32 A CA -0.630 51.472 52.037 0.109 0.000 0.789 32 A CB -0.475 18.644 19.000 0.199 0.000 1.025 32 A HN 0.768 nan 8.150 nan 0.000 0.490 33 I N 0.468 121.018 120.570 -0.033 0.000 2.437 33 I HA 0.385 4.554 4.170 -0.000 0.000 0.298 33 I C 0.155 176.197 176.117 -0.125 0.000 0.984 33 I CA 0.129 61.394 61.300 -0.058 0.000 1.214 33 I CB 2.140 40.116 38.000 -0.041 0.000 1.365 33 I HN 0.567 nan 8.210 nan 0.000 0.469 34 T N 6.356 120.846 114.554 -0.105 0.000 2.861 34 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 34 T C -0.380 174.265 174.700 -0.092 0.000 1.003 34 T CA -0.349 61.668 62.100 -0.138 0.000 0.977 34 T CB 1.185 69.980 68.868 -0.120 0.000 0.996 34 T HN 0.231 nan 8.240 nan 0.000 0.448 35 I N 2.529 123.042 120.570 -0.095 0.000 2.354 35 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 35 I C 0.351 176.437 176.117 -0.052 0.000 1.007 35 I CA -0.500 60.768 61.300 -0.053 0.000 1.167 35 I CB 1.419 39.401 38.000 -0.030 0.000 1.320 35 I HN 0.494 nan 8.210 nan 0.000 0.458 36 S N 7.124 122.798 115.700 -0.043 0.000 2.528 36 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 36 S C -0.130 174.461 174.600 -0.016 0.000 1.297 36 S CA -0.372 57.805 58.200 -0.038 0.000 1.052 36 S CB 0.527 63.707 63.200 -0.033 0.000 0.917 36 S HN 0.337 nan 8.310 nan 0.000 0.492 37 L N 2.093 123.312 121.223 -0.006 0.000 2.333 37 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 37 L C -0.189 176.696 176.870 0.025 0.000 1.010 37 L CA -0.994 53.869 54.840 0.038 0.000 0.818 37 L CB 1.601 43.722 42.059 0.103 0.000 1.306 37 L HN 0.481 nan 8.230 nan 0.000 0.430 38 D N 0.251 120.679 120.400 0.046 0.000 2.339 38 D HA 0.196 4.836 4.640 -0.000 0.000 0.256 38 D C 0.253 176.573 176.300 0.034 0.000 1.214 38 D CA 0.335 54.353 54.000 0.032 0.000 0.877 38 D CB 0.588 41.408 40.800 0.033 0.000 1.111 38 D HN 0.590 nan 8.370 nan 0.000 0.478 39 S N 1.993 117.701 115.700 0.013 0.000 3.561 39 S HA -0.200 4.270 4.470 -0.000 0.000 0.318 39 S C -0.105 174.495 174.600 -0.001 0.000 1.181 39 S CA 0.599 58.804 58.200 0.009 0.000 0.916 39 S CB -1.272 61.938 63.200 0.017 0.000 0.966 39 S HN 0.658 nan 8.310 nan 0.000 0.550 40 M N -0.400 119.185 119.600 -0.024 0.000 2.569 40 M HA 0.394 4.874 4.480 -0.000 0.000 0.279 40 M C -2.736 173.470 176.300 -0.156 0.000 1.253 40 M CA -1.798 53.457 55.300 -0.075 0.000 0.867 40 M CB 1.915 34.474 32.600 -0.068 0.000 1.727 40 M HN -0.228 nan 8.290 nan 0.000 0.467 41 P HA 0.214 nan 4.420 nan 0.000 0.270 41 P C -0.988 176.144 177.300 -0.280 0.000 1.223 41 P CA -0.232 62.638 63.100 -0.384 0.000 0.785 41 P CB 0.328 31.583 31.700 -0.740 0.000 0.923 42 A N 2.173 124.852 122.820 -0.234 0.000 2.386 42 A HA 0.344 4.663 4.320 -0.000 0.000 0.248 42 A C 0.189 177.647 177.584 -0.210 0.000 1.082 42 A CA -0.407 51.522 52.037 -0.179 0.000 0.789 42 A CB -0.370 18.529 19.000 -0.169 0.000 1.025 42 A HN 0.492 nan 8.150 nan 0.000 0.490 43 I N 2.438 122.924 120.570 -0.141 0.000 2.342 43 I HA 0.145 4.314 4.170 -0.000 0.000 0.291 43 I C -0.165 175.752 176.117 -0.334 0.000 1.010 43 I CA -0.257 60.960 61.300 -0.139 0.000 1.308 43 I CB 0.692 38.698 38.000 0.010 0.000 1.400 43 I HN 0.578 nan 8.210 nan 0.000 0.488 44 N N 8.130 126.438 118.700 -0.654 0.000 2.405 44 N HA 0.610 5.350 4.740 -0.000 0.000 0.299 44 N C -0.811 174.174 175.510 -0.875 0.000 1.075 44 N CA -0.422 52.012 53.050 -1.026 0.000 0.884 44 N CB 2.680 39.911 38.487 -2.092 0.000 1.194 44 N HN 0.406 nan 8.380 nan 0.000 0.491 45 I N 1.037 121.319 120.570 -0.479 0.000 2.534 45 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 45 I C -0.589 175.569 176.117 0.069 0.000 1.077 45 I CA -0.726 60.511 61.300 -0.106 0.000 1.051 45 I CB 1.913 39.906 38.000 -0.013 0.000 1.234 45 I HN 0.458 nan 8.210 nan 0.000 0.425 46 A N 5.980 128.963 122.820 0.271 0.000 2.606 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 46 A C -1.757 175.923 177.584 0.160 0.000 1.082 46 A CA -0.533 51.648 52.037 0.238 0.000 0.685 46 A CB 2.010 21.236 19.000 0.377 0.000 1.284 46 A HN 0.535 nan 8.150 nan 0.000 0.408 47 L N 2.085 123.365 121.223 0.095 0.000 2.283 47 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 47 L C -0.769 176.130 176.870 0.049 0.000 1.073 47 L CA 0.089 54.963 54.840 0.057 0.000 0.822 47 L CB 0.600 42.680 42.059 0.035 0.000 1.186 47 L HN 0.451 nan 8.230 nan 0.000 0.436 48 V N 5.734 125.667 119.914 0.033 0.000 2.350 48 V HA 0.361 4.481 4.120 -0.000 0.000 0.285 48 V C 0.250 176.346 176.094 0.003 0.000 1.014 48 V CA -0.902 61.398 62.300 -0.001 0.000 0.831 48 V CB 1.167 32.964 31.823 -0.044 0.000 1.000 48 V HN 0.828 nan 8.190 nan 0.000 0.433 49 N N 3.885 122.587 118.700 0.003 0.000 2.727 49 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 49 N C 0.700 176.220 175.510 0.017 0.000 1.040 49 N CA 1.151 54.205 53.050 0.006 0.000 0.712 49 N CB -0.575 37.912 38.487 0.000 0.000 0.912 49 N HN 1.036 nan 8.380 nan 0.000 0.545 50 E N -1.503 118.710 120.200 0.021 0.000 3.170 50 E HA -0.274 4.076 4.350 -0.000 0.000 0.284 50 E C -0.793 175.825 176.600 0.031 0.000 0.967 50 E CA 1.653 58.068 56.400 0.027 0.000 0.919 50 E CB -0.737 28.979 29.700 0.027 0.000 1.469 50 E HN 0.732 nan 8.360 nan 0.000 0.444 51 Q N -0.776 119.043 119.800 0.032 0.000 2.347 51 Q HA 0.550 4.889 4.340 -0.000 0.000 0.271 51 Q C -0.888 175.144 176.000 0.053 0.000 1.064 51 Q CA -0.955 54.875 55.803 0.045 0.000 0.800 51 Q CB 2.499 31.268 28.738 0.051 0.000 1.304 51 Q HN 0.003 nan 8.270 nan 0.000 0.438 52 V N 3.269 123.223 119.914 0.066 0.000 2.508 52 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 52 V C -0.086 176.087 176.094 0.131 0.000 1.041 52 V CA 0.145 62.500 62.300 0.091 0.000 1.016 52 V CB 0.791 32.668 31.823 0.090 0.000 0.984 52 V HN 0.743 nan 8.190 nan 0.000 0.478 53 M N 6.645 126.337 119.600 0.153 0.000 2.383 53 M HA 0.615 5.095 4.480 -0.000 0.000 0.325 53 M C -1.579 174.868 176.300 0.245 0.000 1.092 53 M CA -0.562 54.841 55.300 0.171 0.000 0.961 53 M CB 1.566 34.246 32.600 0.132 0.000 1.672 53 M HN 0.488 nan 8.290 nan 0.000 0.438 54 L N 4.725 125.986 121.223 0.064 0.000 2.334 54 L HA 0.788 5.128 4.340 -0.000 0.000 0.276 54 L C -1.345 175.529 176.870 0.007 0.000 1.014 54 L CA -0.643 54.089 54.840 -0.181 0.000 0.815 54 L CB 1.312 42.884 42.059 -0.813 0.000 1.268 54 L HN 0.912 nan 8.230 nan 0.000 0.428 55 W N 2.090 123.284 121.300 -0.176 0.000 3.213 55 W HA 0.849 5.509 4.660 -0.000 0.000 0.318 55 W C -1.817 174.785 176.519 0.138 0.000 1.248 55 W CA -1.013 56.370 57.345 0.064 0.000 1.187 55 W CB 1.415 30.892 29.460 0.028 0.000 1.403 55 W HN 0.613 nan 8.180 nan 0.000 0.556 56 A N 3.010 126.009 122.820 0.297 0.000 2.398 56 A HA 0.610 4.929 4.320 -0.000 0.000 0.301 56 A C -1.532 176.028 177.584 -0.039 0.000 1.041 56 A CA -0.958 51.065 52.037 -0.022 0.000 0.711 56 A CB 1.259 20.223 19.000 -0.059 0.000 1.240 56 A HN 0.600 nan 8.150 nan 0.000 0.420 57 N N 1.750 120.271 118.700 -0.298 0.000 2.485 57 N HA 0.484 5.223 4.740 -0.000 0.000 0.243 57 N C -1.439 173.774 175.510 -0.496 0.000 0.987 57 N CA 0.218 53.019 53.050 -0.416 0.000 0.940 57 N CB 0.623 38.530 38.487 -0.967 0.000 1.122 57 N HN 0.490 nan 8.380 nan 0.000 0.509 58 F N 0.316 120.211 119.950 -0.091 0.000 2.397 58 F HA 0.210 4.737 4.527 0.000 0.000 0.331 58 F C 1.091 176.992 175.800 0.170 0.000 1.090 58 F CA -0.757 57.245 58.000 0.004 0.000 1.065 58 F CB 0.829 39.831 39.000 0.003 0.000 1.184 58 F HN 0.190 nan 8.300 nan 0.000 0.499 59 D N 1.915 122.523 120.400 0.347 0.000 2.493 59 D HA 0.194 4.834 4.640 -0.000 0.000 0.240 59 D C -0.006 176.443 176.300 0.248 0.000 1.142 59 D CA 0.242 54.435 54.000 0.321 0.000 0.872 59 D CB 0.854 41.773 40.800 0.199 0.000 1.173 59 D HN 0.600 nan 8.370 nan 0.000 0.467 60 A N 4.679 127.620 122.820 0.202 0.000 2.524 60 A HA 0.314 4.633 4.320 -0.000 0.000 0.250 60 A C -1.785 175.848 177.584 0.081 0.000 1.078 60 A CA -0.868 51.247 52.037 0.131 0.000 0.761 60 A CB -0.205 18.849 19.000 0.089 0.000 1.012 60 A HN 0.366 nan 8.150 nan 0.000 0.500 61 P HA 0.271 nan 4.420 nan 0.000 0.276 61 P C 0.121 177.436 177.300 0.025 0.000 1.252 61 P CA -0.348 62.773 63.100 0.035 0.000 0.802 61 P CB 0.925 32.634 31.700 0.016 0.000 1.035 62 S N 0.183 115.893 115.700 0.018 0.000 2.596 62 S HA 0.053 4.523 4.470 -0.000 0.000 0.260 62 S C 0.812 175.418 174.600 0.009 0.000 1.336 62 S CA -0.233 57.975 58.200 0.012 0.000 0.993 62 S CB 0.086 63.292 63.200 0.010 0.000 0.923 62 S HN 0.350 nan 8.310 nan 0.000 0.567 63 D N 0.529 120.933 120.400 0.007 0.000 2.144 63 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 63 D C 2.045 178.347 176.300 0.003 0.000 0.984 63 D CA 1.560 55.563 54.000 0.005 0.000 0.834 63 D CB -0.771 40.032 40.800 0.004 0.000 0.955 63 D HN 0.532 nan 8.370 nan 0.000 0.465 64 V N -0.468 119.448 119.914 0.003 0.000 2.515 64 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 64 V C 2.226 178.321 176.094 0.002 0.000 1.058 64 V CA 1.393 63.694 62.300 0.002 0.000 1.064 64 V CB -0.559 31.265 31.823 0.002 0.000 0.675 64 V HN -0.074 nan 8.190 nan 0.000 0.461 65 K N 0.769 121.170 120.400 0.002 0.000 2.097 65 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 65 K C 1.884 178.481 176.600 -0.004 0.000 1.050 65 K CA 1.773 58.059 56.287 -0.000 0.000 0.938 65 K CB -0.808 31.693 32.500 0.002 0.000 0.718 65 K HN 0.450 nan 8.250 nan 0.000 0.442 66 L N 1.242 122.462 121.223 -0.004 0.000 2.083 66 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 66 L C 2.431 179.300 176.870 -0.002 0.000 1.083 66 L CA 1.798 56.633 54.840 -0.008 0.000 0.752 66 L CB -0.609 41.446 42.059 -0.006 0.000 0.899 66 L HN 0.427 nan 8.230 nan 0.000 0.433 67 Q N -1.129 118.672 119.800 0.002 0.000 2.084 67 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 67 Q C 2.195 178.201 176.000 0.010 0.000 0.978 67 Q CA 1.974 57.780 55.803 0.006 0.000 0.844 67 Q CB -0.062 28.678 28.738 0.003 0.000 0.898 67 Q HN 0.696 nan 8.270 nan 0.000 0.426 68 S N -1.442 114.261 115.700 0.006 0.000 2.489 68 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 68 S C 1.611 176.222 174.600 0.017 0.000 0.995 68 S CA 0.896 59.101 58.200 0.009 0.000 0.934 68 S CB 0.291 63.493 63.200 0.003 0.000 0.771 68 S HN 0.156 nan 8.310 nan 0.000 0.522 69 S N 0.564 116.271 115.700 0.011 0.000 2.559 69 S HA 0.572 5.042 4.470 -0.000 0.000 0.226 69 S C 1.833 176.439 174.600 0.011 0.000 1.000 69 S CA 0.149 58.353 58.200 0.007 0.000 0.948 69 S CB 0.277 63.463 63.200 -0.024 0.000 0.870 69 S HN 0.659 nan 8.310 nan 0.000 0.497 70 A N 1.011 123.846 122.820 0.026 0.000 1.892 70 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 70 A C 1.737 179.351 177.584 0.049 0.000 1.188 70 A CA 1.736 53.788 52.037 0.025 0.000 0.631 70 A CB -0.998 18.022 19.000 0.034 0.000 0.822 70 A HN 0.646 nan 8.150 nan 0.000 0.447 71 Y N 1.273 121.553 120.300 -0.033 0.000 2.128 71 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 71 Y C 2.383 178.261 175.900 -0.037 0.000 1.154 71 Y CA 2.190 60.272 58.100 -0.031 0.000 1.149 71 Y CB -0.210 38.234 38.460 -0.026 0.000 0.976 71 Y HN 0.367 nan 8.280 nan 0.000 0.505 72 N N 0.537 119.185 118.700 -0.087 0.000 2.120 72 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 72 N C 1.880 177.278 175.510 -0.187 0.000 1.024 72 N CA 1.968 54.910 53.050 -0.180 0.000 0.852 72 N CB -0.258 38.189 38.487 -0.066 0.000 1.003 72 N HN 0.457 nan 8.380 nan 0.000 0.424 73 I N 0.717 121.206 120.570 -0.135 0.000 2.353 73 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 73 I C 2.286 178.320 176.117 -0.138 0.000 1.119 73 I CA 0.472 61.689 61.300 -0.138 0.000 1.417 73 I CB -0.084 37.848 38.000 -0.113 0.000 1.078 73 I HN 0.041 nan 8.210 nan 0.000 0.421 74 L N 1.059 122.203 121.223 -0.132 0.000 2.056 74 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 74 L C 2.123 178.901 176.870 -0.153 0.000 1.078 74 L CA 1.884 56.654 54.840 -0.117 0.000 0.749 74 L CB -0.986 41.024 42.059 -0.081 0.000 0.901 74 L HN 0.187 nan 8.230 nan 0.000 0.433 75 N N -0.325 118.227 118.700 -0.248 0.000 2.166 75 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 75 N C 1.828 177.241 175.510 -0.162 0.000 1.019 75 N CA 1.632 54.532 53.050 -0.249 0.000 0.856 75 N CB -0.478 37.770 38.487 -0.398 0.000 0.993 75 N HN 0.355 nan 8.380 nan 0.000 0.426 76 L N 0.646 121.773 121.223 -0.160 0.000 2.017 76 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 76 L C 1.889 178.703 176.870 -0.093 0.000 1.073 76 L CA 1.555 56.320 54.840 -0.124 0.000 0.745 76 L CB -0.482 41.487 42.059 -0.149 0.000 0.894 76 L HN 0.018 nan 8.230 nan 0.000 0.432 77 M N -0.970 118.572 119.600 -0.096 0.000 2.374 77 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 77 M C 2.127 178.401 176.300 -0.043 0.000 1.067 77 M CA 1.276 56.535 55.300 -0.070 0.000 1.103 77 M CB -1.127 31.427 32.600 -0.076 0.000 1.402 77 M HN 0.270 nan 8.290 nan 0.000 0.444 78 L N -0.947 120.247 121.223 -0.049 0.000 2.554 78 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 78 L C 0.686 177.550 176.870 -0.011 0.000 1.137 78 L CA -0.216 54.606 54.840 -0.029 0.000 0.863 78 L CB -0.262 41.773 42.059 -0.041 0.000 0.985 78 L HN 0.219 nan 8.230 nan 0.000 0.451 79 M N 0.861 120.456 119.600 -0.008 0.000 2.217 79 M HA 0.052 4.532 4.480 -0.000 0.000 0.352 79 M C -0.007 176.333 176.300 0.067 0.000 1.376 79 M CA -0.054 55.258 55.300 0.019 0.000 1.107 79 M CB 0.195 32.807 32.600 0.021 0.000 1.723 79 M HN 0.058 nan 8.290 nan 0.000 0.461 80 N N 2.294 121.030 118.700 0.061 0.000 2.441 80 N HA 0.186 4.925 4.740 -0.000 0.000 0.251 80 N C -1.336 174.270 175.510 0.160 0.000 1.242 80 N CA 0.388 53.490 53.050 0.087 0.000 0.898 80 N CB 0.513 39.021 38.487 0.035 0.000 1.100 80 N HN 0.456 nan 8.380 nan 0.000 0.443 81 F N 0.728 120.689 119.950 0.017 0.000 2.577 81 F HA 0.227 4.754 4.527 -0.000 0.000 0.344 81 F C 1.051 176.849 175.800 -0.004 0.000 1.145 81 F CA -0.475 57.553 58.000 0.047 0.000 0.996 81 F CB 0.783 39.849 39.000 0.109 0.000 1.248 81 F HN 0.366 nan 8.300 nan 0.000 0.447 82 S N 3.359 118.815 115.700 -0.406 0.000 2.419 82 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 82 S C 1.239 175.541 174.600 -0.497 0.000 1.019 82 S CA 1.370 59.268 58.200 -0.503 0.000 0.982 82 S CB -0.320 62.404 63.200 -0.793 0.000 0.789 82 S HN 0.766 nan 8.310 nan 0.000 0.490 83 Y N 1.110 121.232 120.300 -0.296 0.000 2.482 83 Y HA 0.313 4.863 4.550 -0.000 0.000 0.270 83 Y C 1.413 177.506 175.900 0.321 0.000 1.152 83 Y CA -0.271 57.770 58.100 -0.099 0.000 1.292 83 Y CB -0.041 38.247 38.460 -0.287 0.000 1.070 83 Y HN 0.093 nan 8.280 nan 0.000 0.528 84 S N 0.333 116.346 115.700 0.521 0.000 2.580 84 S HA 0.163 4.633 4.470 -0.000 0.000 0.274 84 S C 1.319 176.087 174.600 0.280 0.000 1.329 84 S CA -0.480 57.979 58.200 0.430 0.000 1.036 84 S CB 0.475 63.925 63.200 0.417 0.000 0.919 84 S HN 0.348 nan 8.310 nan 0.000 0.515 85 I N 2.844 123.546 120.570 0.221 0.000 2.454 85 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 85 I C 1.459 177.651 176.117 0.126 0.000 1.156 85 I CA 0.978 62.373 61.300 0.158 0.000 1.433 85 I CB -0.334 37.740 38.000 0.125 0.000 1.082 85 I HN 0.733 nan 8.210 nan 0.000 0.432 86 N N 0.225 119.002 118.700 0.128 0.000 2.204 86 N HA -0.030 4.710 4.740 -0.000 0.000 0.219 86 N C 0.488 176.061 175.510 0.104 0.000 1.151 86 N CA 0.049 53.159 53.050 0.099 0.000 0.867 86 N CB -0.023 38.513 38.487 0.080 0.000 1.043 86 N HN 0.283 nan 8.380 nan 0.000 0.516 87 E N -1.403 118.880 120.200 0.139 0.000 3.628 87 E HA -0.198 4.152 4.350 -0.000 0.000 0.309 87 E C -1.274 175.426 176.600 0.167 0.000 0.839 87 E CA 0.444 56.927 56.400 0.138 0.000 1.123 87 E CB -0.669 29.079 29.700 0.080 0.000 1.568 87 E HN 0.259 nan 8.360 nan 0.000 0.440 88 L N -0.309 121.016 121.223 0.170 0.000 2.376 88 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 88 L C -0.472 176.447 176.870 0.083 0.000 1.013 88 L CA -0.883 54.033 54.840 0.128 0.000 0.822 88 L CB 2.120 44.220 42.059 0.068 0.000 1.388 88 L HN -0.074 nan 8.230 nan 0.000 0.413 89 V N 1.063 120.981 119.914 0.007 0.000 2.539 89 V HA 0.464 4.584 4.120 -0.000 0.000 0.292 89 V C -0.131 175.962 176.094 -0.003 0.000 1.045 89 V CA -0.737 61.527 62.300 -0.060 0.000 0.945 89 V CB 1.649 33.386 31.823 -0.143 0.000 0.993 89 V HN 0.713 nan 8.190 nan 0.000 0.464 90 E N 3.347 123.570 120.200 0.039 0.000 2.222 90 E HA 0.601 4.950 4.350 -0.000 0.000 0.272 90 E C -1.083 175.514 176.600 -0.006 0.000 0.982 90 E CA -0.682 55.713 56.400 -0.008 0.000 0.842 90 E CB 2.326 32.042 29.700 0.028 0.000 1.144 90 E HN 0.424 nan 8.360 nan 0.000 0.397 91 L N 2.978 124.120 121.223 -0.135 0.000 2.325 91 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 91 L C -0.914 175.824 176.870 -0.221 0.000 1.004 91 L CA -0.556 54.236 54.840 -0.080 0.000 0.823 91 L CB 0.859 42.874 42.059 -0.073 0.000 1.236 91 L HN 0.536 nan 8.230 nan 0.000 0.415 92 H N 3.785 122.891 119.070 0.060 0.000 2.495 92 H HA 0.405 4.961 4.556 -0.000 0.000 0.348 92 H C -0.907 174.465 175.328 0.074 0.000 1.113 92 H CA -0.733 55.348 56.048 0.054 0.000 1.195 92 H CB 2.681 32.471 29.762 0.048 0.000 1.521 92 H HN 0.466 nan 8.280 nan 0.000 0.509 93 R N 1.708 122.302 120.500 0.157 0.000 2.494 93 R HA 0.422 4.762 4.340 -0.000 0.000 0.305 93 R C -0.782 175.585 176.300 0.112 0.000 0.959 93 R CA -0.443 55.731 56.100 0.123 0.000 0.864 93 R CB 0.996 31.337 30.300 0.070 0.000 1.159 93 R HN 0.755 nan 8.270 nan 0.000 0.446 94 S N 1.683 117.449 115.700 0.111 0.000 2.709 94 S HA 0.289 4.759 4.470 -0.000 0.000 0.302 94 S C 0.047 174.665 174.600 0.030 0.000 1.127 94 S CA -0.823 57.417 58.200 0.066 0.000 0.905 94 S CB 1.588 64.831 63.200 0.071 0.000 1.151 94 S HN 0.617 nan 8.310 nan 0.000 0.510 95 D N 0.718 121.114 120.400 -0.007 0.000 2.149 95 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 95 D C 1.604 177.867 176.300 -0.061 0.000 0.990 95 D CA 1.759 55.742 54.000 -0.027 0.000 0.839 95 D CB 0.007 40.785 40.800 -0.037 0.000 0.948 95 D HN 0.745 nan 8.370 nan 0.000 0.460 96 E N -1.867 118.247 120.200 -0.143 0.000 2.166 96 E HA 0.068 4.417 4.350 -0.000 0.000 0.192 96 E C 0.001 176.449 176.600 -0.253 0.000 0.967 96 E CA 0.346 56.562 56.400 -0.308 0.000 0.840 96 E CB 0.401 29.724 29.700 -0.629 0.000 0.795 96 E HN 0.332 nan 8.360 nan 0.000 0.470 97 Y N -0.227 120.118 120.300 0.075 0.000 2.570 97 Y HA 0.449 4.999 4.550 -0.000 0.000 0.345 97 Y C -0.830 175.141 175.900 0.120 0.000 1.014 97 Y CA -1.600 56.564 58.100 0.106 0.000 1.063 97 Y CB 1.718 40.251 38.460 0.121 0.000 1.272 97 Y HN -0.098 nan 8.280 nan 0.000 0.477 98 L N 2.885 124.317 121.223 0.348 0.000 2.294 98 L HA 0.380 4.719 4.340 -0.000 0.000 0.283 98 L C -0.735 176.321 176.870 0.311 0.000 1.015 98 L CA -0.399 54.586 54.840 0.242 0.000 0.831 98 L CB 1.272 43.418 42.059 0.145 0.000 1.217 98 L HN 0.647 nan 8.230 nan 0.000 0.420 99 Q N 3.851 123.824 119.800 0.288 0.000 2.307 99 Q HA 0.429 4.769 4.340 -0.000 0.000 0.262 99 Q C -1.520 174.670 176.000 0.316 0.000 0.961 99 Q CA -0.900 55.094 55.803 0.319 0.000 0.882 99 Q CB 1.790 30.704 28.738 0.293 0.000 1.264 99 Q HN 0.611 nan 8.270 nan 0.000 0.446 100 L N 4.588 126.025 121.223 0.355 0.000 2.276 100 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 100 L C -0.753 176.397 176.870 0.466 0.000 1.061 100 L CA 0.391 55.415 54.840 0.307 0.000 0.807 100 L CB 1.096 43.274 42.059 0.198 0.000 1.177 100 L HN 0.666 nan 8.230 nan 0.000 0.429 101 R N 3.580 124.316 120.500 0.394 0.000 2.651 101 R HA 0.799 5.138 4.340 -0.000 0.000 0.278 101 R C -2.231 174.200 176.300 0.217 0.000 1.010 101 R CA -0.609 55.699 56.100 0.347 0.000 0.896 101 R CB 2.167 32.638 30.300 0.284 0.000 1.211 101 R HN 0.470 nan 8.270 nan 0.000 0.456 102 V N 4.389 124.360 119.914 0.095 0.000 2.932 102 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 102 V C -1.498 174.621 176.094 0.042 0.000 1.147 102 V CA -0.580 61.733 62.300 0.021 0.000 0.951 102 V CB 2.503 34.240 31.823 -0.144 0.000 1.031 102 V HN 0.552 nan 8.190 nan 0.000 0.426 103 V N 7.054 127.024 119.914 0.095 0.000 2.370 103 V HA 0.538 4.658 4.120 -0.000 0.000 0.283 103 V C -0.143 176.060 176.094 0.183 0.000 1.023 103 V CA -0.639 61.731 62.300 0.117 0.000 0.857 103 V CB 1.494 33.374 31.823 0.096 0.000 0.985 103 V HN 0.630 nan 8.190 nan 0.000 0.443 104 I N 4.454 125.152 120.570 0.213 0.000 2.396 104 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 104 I C 0.705 176.985 176.117 0.272 0.000 0.999 104 I CA -0.677 60.812 61.300 0.315 0.000 1.310 104 I CB 1.191 39.412 38.000 0.367 0.000 1.404 104 I HN 0.570 nan 8.210 nan 0.000 0.496 105 K N 3.442 124.041 120.400 0.331 0.000 2.414 105 K HA -0.066 4.254 4.320 -0.000 0.000 0.272 105 K C 0.587 177.242 176.600 0.092 0.000 0.993 105 K CA -0.002 56.393 56.287 0.181 0.000 0.964 105 K CB 0.761 33.344 32.500 0.140 0.000 0.925 105 K HN 0.499 nan 8.250 nan 0.000 0.487 106 D N 1.996 122.414 120.400 0.030 0.000 2.263 106 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 106 D C 0.463 176.771 176.300 0.014 0.000 0.971 106 D CA 1.397 55.420 54.000 0.039 0.000 0.867 106 D CB 0.200 41.049 40.800 0.081 0.000 0.929 106 D HN 0.490 nan 8.370 nan 0.000 0.492 107 D N -1.219 119.057 120.400 -0.207 0.000 2.263 107 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 107 D C 0.512 176.644 176.300 -0.280 0.000 0.971 107 D CA 0.881 54.668 54.000 -0.355 0.000 0.867 107 D CB -0.042 40.303 40.800 -0.758 0.000 0.929 107 D HN 0.469 nan 8.370 nan 0.000 0.492 108 Y N -0.706 119.704 120.300 0.184 0.000 2.584 108 Y HA 0.238 4.788 4.550 -0.000 0.000 0.254 108 Y C 1.254 177.242 175.900 0.147 0.000 1.177 108 Y CA -0.558 57.662 58.100 0.199 0.000 1.216 108 Y CB 0.181 38.812 38.460 0.285 0.000 1.172 108 Y HN -0.070 nan 8.280 nan 0.000 0.529 109 V N -3.668 116.270 119.914 0.040 0.000 3.085 109 V HA 0.323 4.443 4.120 -0.000 0.000 0.345 109 V C 0.279 176.028 176.094 -0.576 0.000 1.397 109 V CA 0.230 62.360 62.300 -0.283 0.000 1.165 109 V CB -0.419 31.191 31.823 -0.355 0.000 1.153 109 V HN 0.337 nan 8.190 nan 0.000 0.495 110 H N 0.214 119.282 119.070 -0.003 0.000 2.767 110 H HA 0.472 5.028 4.556 -0.000 0.000 0.260 110 H C -0.748 174.583 175.328 0.006 0.000 1.172 110 H CA 0.031 56.066 56.048 -0.021 0.000 1.048 110 H CB 1.071 30.825 29.762 -0.014 0.000 1.697 110 H HN 0.553 nan 8.280 nan 0.000 0.606 111 D N -0.106 120.352 120.400 0.096 0.000 2.616 111 D HA 0.144 4.784 4.640 -0.000 0.000 0.238 111 D C 1.265 177.629 176.300 0.106 0.000 1.354 111 D CA -0.440 53.621 54.000 0.102 0.000 0.970 111 D CB 1.286 42.167 40.800 0.135 0.000 1.369 111 D HN 0.274 nan 8.370 nan 0.000 0.585 112 G N 2.841 111.686 108.800 0.074 0.000 2.448 112 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 112 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 112 G C 1.572 176.548 174.900 0.127 0.000 1.127 112 G CA 0.563 45.725 45.100 0.103 0.000 0.766 112 G HN 0.602 nan 8.290 nan 0.000 0.552 113 I N 0.173 120.800 120.570 0.095 0.000 2.286 113 I HA -0.104 4.065 4.170 -0.000 0.000 0.245 113 I C 2.672 178.828 176.117 0.066 0.000 1.104 113 I CA 0.371 61.716 61.300 0.075 0.000 1.397 113 I CB -0.191 37.846 38.000 0.060 0.000 1.072 113 I HN 0.009 nan 8.210 nan 0.000 0.417 114 V N 0.376 120.346 119.914 0.094 0.000 2.358 114 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 114 V C 2.256 178.355 176.094 0.009 0.000 1.047 114 V CA 1.805 64.147 62.300 0.070 0.000 1.035 114 V CB -0.613 31.312 31.823 0.169 0.000 0.658 114 V HN 0.336 nan 8.190 nan 0.000 0.452 115 F N 0.982 120.899 119.950 -0.055 0.000 2.269 115 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 115 F C 2.280 178.034 175.800 -0.077 0.000 1.082 115 F CA 1.093 59.044 58.000 -0.081 0.000 1.360 115 F CB -0.165 38.813 39.000 -0.038 0.000 1.041 115 F HN 0.105 nan 8.300 nan 0.000 0.512 116 A N -0.212 122.624 122.820 0.027 0.000 1.933 116 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 116 A C 1.978 179.510 177.584 -0.087 0.000 1.175 116 A CA 1.884 53.908 52.037 -0.022 0.000 0.628 116 A CB -0.754 18.259 19.000 0.022 0.000 0.814 116 A HN 0.430 nan 8.150 nan 0.000 0.444 117 E N 0.327 120.450 120.200 -0.128 0.000 2.106 117 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 117 E C 1.668 178.134 176.600 -0.223 0.000 0.984 117 E CA 1.238 57.564 56.400 -0.124 0.000 0.806 117 E CB -0.402 29.220 29.700 -0.129 0.000 0.750 117 E HN 0.645 nan 8.360 nan 0.000 0.458 118 I N 0.092 120.358 120.570 -0.507 0.000 2.179 118 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 118 I C 2.272 178.269 176.117 -0.201 0.000 1.088 118 I CA 0.944 61.917 61.300 -0.545 0.000 1.357 118 I CB -0.258 37.270 38.000 -0.786 0.000 1.051 118 I HN 0.160 nan 8.210 nan 0.000 0.409 119 L N -0.199 120.836 121.223 -0.313 0.000 2.046 119 L HA -0.260 4.079 4.340 -0.000 0.000 0.208 119 L C 2.731 179.664 176.870 0.106 0.000 1.077 119 L CA 1.511 56.286 54.840 -0.109 0.000 0.747 119 L CB -0.855 41.118 42.059 -0.144 0.000 0.896 119 L HN 0.345 nan 8.230 nan 0.000 0.432 120 H N 0.325 119.389 119.070 -0.011 0.000 2.353 120 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 120 H C 2.124 177.547 175.328 0.157 0.000 1.090 120 H CA 1.958 58.035 56.048 0.048 0.000 1.327 120 H CB 0.149 29.904 29.762 -0.011 0.000 1.383 120 H HN 0.302 nan 8.280 nan 0.000 0.508 121 E N -0.842 119.414 120.200 0.092 0.000 2.107 121 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 121 E C 1.903 178.655 176.600 0.253 0.000 0.982 121 E CA 0.810 57.289 56.400 0.131 0.000 0.809 121 E CB -0.202 29.631 29.700 0.223 0.000 0.756 121 E HN 0.473 nan 8.360 nan 0.000 0.459 122 F N 0.441 120.500 119.950 0.182 0.000 2.134 122 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 122 F C 2.276 178.103 175.800 0.045 0.000 1.097 122 F CA 1.391 59.436 58.000 0.074 0.000 1.264 122 F CB -0.128 38.877 39.000 0.008 0.000 1.001 122 F HN 0.031 nan 8.300 nan 0.000 0.479 123 Y N 1.149 121.452 120.300 0.004 0.000 2.181 123 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 123 Y C 2.438 178.244 175.900 -0.157 0.000 1.146 123 Y CA 2.114 60.165 58.100 -0.082 0.000 1.164 123 Y CB -0.633 37.803 38.460 -0.040 0.000 0.982 123 Y HN 0.166 nan 8.280 nan 0.000 0.515 124 Q N -0.406 119.329 119.800 -0.108 0.000 2.124 124 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 124 Q C 2.215 178.086 176.000 -0.215 0.000 0.977 124 Q CA 1.231 56.925 55.803 -0.182 0.000 0.850 124 Q CB -0.074 28.570 28.738 -0.157 0.000 0.901 124 Q HN 0.396 nan 8.270 nan 0.000 0.429 125 R N 0.187 120.556 120.500 -0.218 0.000 2.092 125 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 125 R C 2.053 178.156 176.300 -0.329 0.000 1.119 125 R CA 1.103 57.051 56.100 -0.253 0.000 0.970 125 R CB -0.433 29.701 30.300 -0.277 0.000 0.864 125 R HN 0.383 nan 8.270 nan 0.000 0.440 126 M N 0.548 119.908 119.600 -0.401 0.000 2.117 126 M HA -0.133 4.346 4.480 -0.000 0.000 0.262 126 M C 2.006 178.184 176.300 -0.203 0.000 1.065 126 M CA 1.602 56.765 55.300 -0.228 0.000 1.114 126 M CB -0.239 32.221 32.600 -0.233 0.000 1.361 126 M HN 0.138 nan 8.290 nan 0.000 0.408 127 E N 0.516 120.503 120.200 -0.356 0.000 2.085 127 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 127 E C 1.910 178.394 176.600 -0.195 0.000 0.994 127 E CA 1.274 57.497 56.400 -0.294 0.000 0.801 127 E CB -0.191 29.313 29.700 -0.327 0.000 0.743 127 E HN 0.524 nan 8.360 nan 0.000 0.453 128 I N 0.584 121.034 120.570 -0.201 0.000 2.202 128 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 128 I C 2.443 178.436 176.117 -0.206 0.000 1.091 128 I CA 0.525 61.723 61.300 -0.171 0.000 1.368 128 I CB -0.119 37.787 38.000 -0.157 0.000 1.058 128 I HN 0.136 nan 8.210 nan 0.000 0.410 129 L N 1.187 122.232 121.223 -0.295 0.000 2.056 129 L HA -0.216 4.123 4.340 -0.000 0.000 0.207 129 L C 2.112 178.734 176.870 -0.413 0.000 1.078 129 L CA 1.955 56.538 54.840 -0.429 0.000 0.749 129 L CB -0.993 40.639 42.059 -0.711 0.000 0.901 129 L HN 0.220 nan 8.230 nan 0.000 0.433 130 N N -0.501 118.019 118.700 -0.299 0.000 2.149 130 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 130 N C 1.839 177.308 175.510 -0.067 0.000 1.019 130 N CA 1.476 54.485 53.050 -0.068 0.000 0.857 130 N CB -0.490 38.059 38.487 0.103 0.000 0.997 130 N HN 0.441 nan 8.380 nan 0.000 0.426 131 G N -0.577 108.168 108.800 -0.091 0.000 2.471 131 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 131 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 131 G C 1.160 176.022 174.900 -0.062 0.000 1.125 131 G CA 1.108 46.170 45.100 -0.064 0.000 0.775 131 G HN 0.371 nan 8.290 nan 0.000 0.548 132 V N -2.311 117.548 119.914 -0.092 0.000 3.483 132 V HA 0.530 4.650 4.120 -0.000 0.000 0.301 132 V C 0.762 176.811 176.094 -0.075 0.000 1.389 132 V CA -0.366 61.888 62.300 -0.076 0.000 1.101 132 V CB -0.344 31.428 31.823 -0.085 0.000 0.971 132 V HN 0.106 nan 8.190 nan 0.000 0.434 133 L N 0.000 121.175 121.223 -0.080 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 133 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502