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 1kf6_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N -0.262 114.294 114.554 0.003 0.000 2.899 2 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 2 T C 0.827 175.530 174.700 0.006 0.000 1.033 2 T CA -0.310 61.792 62.100 0.004 0.000 1.084 2 T CB 0.740 69.611 68.868 0.005 0.000 0.979 2 T HN 0.734 nan 8.240 nan 0.000 0.532 3 K N 1.188 121.592 120.400 0.006 0.000 2.358 3 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 3 K C 0.436 177.042 176.600 0.011 0.000 1.025 3 K CA -0.139 56.153 56.287 0.008 0.000 1.104 3 K CB 0.287 32.791 32.500 0.006 0.000 0.855 3 K HN 0.568 nan 8.250 nan 0.000 0.531 4 R N 0.643 121.150 120.500 0.012 0.000 2.265 4 R HA 0.241 4.581 4.340 -0.000 0.000 0.319 4 R C -0.664 175.648 176.300 0.020 0.000 1.006 4 R CA -0.694 55.416 56.100 0.016 0.000 0.880 4 R CB 1.094 31.403 30.300 0.015 0.000 1.077 4 R HN -0.244 nan 8.270 nan 0.000 0.454 5 K N 4.442 124.861 120.400 0.030 0.000 2.423 5 K HA 0.243 4.563 4.320 -0.000 0.000 0.234 5 K C -1.976 174.659 176.600 0.058 0.000 1.051 5 K CA -1.960 54.349 56.287 0.037 0.000 1.021 5 K CB 0.970 33.496 32.500 0.044 0.000 1.474 5 K HN 0.612 nan 8.250 nan 0.000 0.474 6 P HA -0.071 nan 4.420 nan 0.000 0.264 6 P C -1.072 176.282 177.300 0.090 0.000 1.229 6 P CA -0.127 63.011 63.100 0.063 0.000 0.780 6 P CB -0.016 31.705 31.700 0.035 0.000 0.808 7 Y N 4.142 124.440 120.300 -0.003 0.000 2.359 7 Y HA 0.235 4.785 4.550 -0.000 0.000 0.334 7 Y C -0.248 175.650 175.900 -0.003 0.000 1.058 7 Y CA -0.503 57.596 58.100 -0.002 0.000 1.244 7 Y CB 0.874 39.333 38.460 -0.001 0.000 1.187 7 Y HN 0.133 nan 8.280 nan 0.000 0.510 8 V N 8.284 128.123 119.914 -0.124 0.000 2.294 8 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 8 V C 0.007 176.055 176.094 -0.076 0.000 1.027 8 V CA -0.914 61.363 62.300 -0.038 0.000 0.823 8 V CB 0.496 32.271 31.823 -0.080 0.000 1.030 8 V HN 0.721 nan 8.190 nan 0.000 0.457 9 R N 5.372 125.987 120.500 0.192 0.000 2.698 9 R HA 0.243 4.583 4.340 -0.000 0.000 0.266 9 R C -2.009 174.328 176.300 0.060 0.000 1.026 9 R CA -0.716 55.518 56.100 0.224 0.000 1.102 9 R CB 0.282 30.719 30.300 0.227 0.000 0.978 9 R HN 0.529 nan 8.270 nan 0.000 0.436 10 P HA 0.109 nan 4.420 nan 0.000 0.284 10 P C -1.152 176.166 177.300 0.031 0.000 1.258 10 P CA -0.451 62.658 63.100 0.015 0.000 0.824 10 P CB 1.074 32.781 31.700 0.012 0.000 1.038 11 M N 2.635 122.245 119.600 0.017 0.000 2.060 11 M HA 0.192 4.672 4.480 -0.000 0.000 0.342 11 M C 0.270 176.610 176.300 0.067 0.000 1.031 11 M CA -0.354 54.962 55.300 0.027 0.000 0.981 11 M CB 0.634 33.208 32.600 -0.042 0.000 1.376 11 M HN 0.463 nan 8.290 nan 0.000 0.397 12 T N 0.321 114.932 114.554 0.095 0.000 2.701 12 T HA 0.119 4.469 4.350 -0.000 0.000 0.303 12 T C 1.230 176.051 174.700 0.200 0.000 1.030 12 T CA -0.061 62.101 62.100 0.104 0.000 1.010 12 T CB 0.592 69.495 68.868 0.058 0.000 1.007 12 T HN 0.732 nan 8.240 nan 0.000 0.532 13 S N -1.094 114.707 115.700 0.170 0.000 2.561 13 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 13 S C 1.278 175.969 174.600 0.152 0.000 0.977 13 S CA 0.294 58.644 58.200 0.250 0.000 0.926 13 S CB -0.896 62.411 63.200 0.179 0.000 0.769 13 S HN 1.007 nan 8.310 nan 0.000 0.533 14 T N -0.603 113.917 114.554 -0.058 0.000 3.221 14 T HA 0.284 4.634 4.350 -0.000 0.000 0.246 14 T C 1.046 175.401 174.700 -0.574 0.000 0.952 14 T CA -0.860 60.940 62.100 -0.501 0.000 0.994 14 T CB -0.821 67.822 68.868 -0.377 0.000 1.127 14 T HN 0.700 nan 8.240 nan 0.000 0.549 15 W N 0.863 121.943 121.300 -0.366 0.000 2.453 15 W HA 0.043 4.704 4.660 0.000 0.000 0.289 15 W C 1.652 178.072 176.519 -0.164 0.000 1.215 15 W CA 0.228 57.453 57.345 -0.199 0.000 1.297 15 W CB -1.086 28.326 29.460 -0.079 0.000 1.113 15 W HN 0.551 nan 8.180 nan 0.000 0.551 16 W N 2.359 123.043 121.300 -1.027 0.000 2.425 16 W HA 0.033 4.692 4.660 -0.000 0.000 0.277 16 W C 1.682 178.057 176.519 -0.240 0.000 1.231 16 W CA 0.937 57.768 57.345 -0.855 0.000 1.248 16 W CB -1.354 27.257 29.460 -1.414 0.000 1.117 16 W HN -0.032 nan 8.180 nan 0.000 0.568 17 K N 1.817 121.486 120.400 -1.218 0.000 2.442 17 K HA -0.183 4.137 4.320 -0.000 0.000 0.198 17 K C 2.017 178.431 176.600 -0.310 0.000 1.044 17 K CA 1.021 56.768 56.287 -0.899 0.000 0.948 17 K CB -0.104 31.648 32.500 -1.247 0.000 0.762 17 K HN 0.124 nan 8.250 nan 0.000 0.472 18 K N 0.965 121.282 120.400 -0.138 0.000 2.004 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.217 18 K C 0.733 177.357 176.600 0.039 0.000 1.026 18 K CA 0.715 57.005 56.287 0.006 0.000 0.979 18 K CB -0.265 32.318 32.500 0.139 0.000 0.818 18 K HN 0.189 nan 8.250 nan 0.000 0.447 19 L N -0.541 120.744 121.223 0.103 0.000 2.334 19 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 19 L C -2.131 174.765 176.870 0.043 0.000 1.075 19 L CA -2.012 52.846 54.840 0.030 0.000 0.804 19 L CB 1.082 43.117 42.059 -0.041 0.000 1.174 19 L HN 0.131 nan 8.230 nan 0.000 0.438 20 P HA -0.278 nan 4.420 nan 0.000 0.220 20 P C 1.405 178.732 177.300 0.045 0.000 1.155 20 P CA 1.828 64.897 63.100 -0.052 0.000 0.880 20 P CB -0.042 31.695 31.700 0.061 0.000 0.790 21 F N -1.794 118.175 119.950 0.033 0.000 2.161 21 F HA -0.256 4.271 4.527 0.000 0.000 0.300 21 F C 1.984 177.940 175.800 0.260 0.000 1.089 21 F CA 1.452 59.533 58.000 0.136 0.000 1.282 21 F CB -0.414 38.580 39.000 -0.011 0.000 1.010 21 F HN -0.099 nan 8.300 nan 0.000 0.485 22 Y N 0.234 120.799 120.300 0.441 0.000 2.263 22 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 22 Y C 2.481 178.519 175.900 0.231 0.000 1.130 22 Y CA 0.867 59.230 58.100 0.438 0.000 1.179 22 Y CB -1.112 37.628 38.460 0.467 0.000 0.998 22 Y HN -0.045 nan 8.280 nan 0.000 0.532 23 R N -0.890 119.739 120.500 0.216 0.000 2.091 23 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 23 R C 1.815 178.026 176.300 -0.148 0.000 1.136 23 R CA 1.747 57.838 56.100 -0.016 0.000 0.959 23 R CB -0.661 29.486 30.300 -0.256 0.000 0.856 23 R HN 0.249 nan 8.270 nan 0.000 0.437 24 F N -0.875 119.111 119.950 0.060 0.000 2.558 24 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 24 F C 2.059 177.832 175.800 -0.045 0.000 1.119 24 F CA 0.100 58.076 58.000 -0.039 0.000 1.451 24 F CB -0.573 38.365 39.000 -0.103 0.000 1.091 24 F HN 0.061 nan 8.300 nan 0.000 0.563 25 Y N 0.060 120.406 120.300 0.076 0.000 2.206 25 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 25 Y C 2.206 178.125 175.900 0.032 0.000 1.123 25 Y CA 1.419 59.569 58.100 0.083 0.000 1.142 25 Y CB -0.351 38.255 38.460 0.244 0.000 1.006 25 Y HN -0.132 nan 8.280 nan 0.000 0.518 26 M N -0.316 119.099 119.600 -0.309 0.000 2.086 26 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 26 M C 2.239 178.318 176.300 -0.367 0.000 1.067 26 M CA 1.318 56.303 55.300 -0.525 0.000 1.116 26 M CB -1.463 30.721 32.600 -0.692 0.000 1.348 26 M HN 0.459 nan 8.290 nan 0.000 0.407 27 L N 0.407 121.515 121.223 -0.192 0.000 1.989 27 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 27 L C 2.709 179.529 176.870 -0.084 0.000 1.071 27 L CA 1.889 56.674 54.840 -0.092 0.000 0.749 27 L CB -0.720 41.383 42.059 0.073 0.000 0.890 27 L HN 0.245 nan 8.230 nan 0.000 0.431 28 R N -0.591 119.873 120.500 -0.060 0.000 2.117 28 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 28 R C 2.009 178.270 176.300 -0.066 0.000 1.143 28 R CA 1.783 57.866 56.100 -0.029 0.000 0.968 28 R CB -0.154 30.152 30.300 0.009 0.000 0.863 28 R HN 0.487 nan 8.270 nan 0.000 0.444 29 E N -0.951 119.122 120.200 -0.211 0.000 2.076 29 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 29 E C 1.903 178.414 176.600 -0.148 0.000 0.979 29 E CA 1.112 57.392 56.400 -0.201 0.000 0.807 29 E CB -0.526 28.946 29.700 -0.380 0.000 0.761 29 E HN 0.516 nan 8.360 nan 0.000 0.454 30 G N 0.979 109.669 108.800 -0.183 0.000 2.537 30 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 30 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 30 G C 1.476 176.321 174.900 -0.091 0.000 1.111 30 G CA 1.337 46.348 45.100 -0.147 0.000 0.748 30 G HN 0.211 nan 8.290 nan 0.000 0.564 31 T N 1.147 115.660 114.554 -0.068 0.000 2.962 31 T HA 0.072 4.422 4.350 -0.000 0.000 0.270 31 T C 2.757 177.418 174.700 -0.065 0.000 1.088 31 T CA 1.063 63.136 62.100 -0.046 0.000 1.127 31 T CB -0.175 68.690 68.868 -0.004 0.000 0.883 31 T HN 0.419 nan 8.240 nan 0.000 0.493 32 A N 1.142 123.921 122.820 -0.069 0.000 1.908 32 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 32 A C 2.519 180.081 177.584 -0.037 0.000 1.181 32 A CA 1.511 53.507 52.037 -0.068 0.000 0.627 32 A CB -1.050 17.918 19.000 -0.054 0.000 0.818 32 A HN 0.369 nan 8.150 nan 0.000 0.445 33 V N 0.517 120.414 119.914 -0.028 0.000 2.220 33 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 33 V C 0.044 176.181 176.094 0.072 0.000 1.049 33 V CA 2.648 64.952 62.300 0.007 0.000 1.003 33 V CB -1.809 30.000 31.823 -0.023 0.000 0.634 33 V HN 0.374 nan 8.190 nan 0.000 0.444 34 P HA -0.191 nan 4.420 nan 0.000 0.216 34 P C 1.575 179.004 177.300 0.216 0.000 1.150 34 P CA 2.123 65.321 63.100 0.163 0.000 0.843 34 P CB -0.166 31.571 31.700 0.061 0.000 0.787 35 A N -0.638 122.225 122.820 0.071 0.000 1.929 35 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 35 A C 2.235 179.855 177.584 0.061 0.000 1.176 35 A CA 1.931 53.988 52.037 0.034 0.000 0.628 35 A CB -1.696 17.242 19.000 -0.103 0.000 0.816 35 A HN 0.190 nan 8.150 nan 0.000 0.444 36 V N -3.133 116.813 119.914 0.053 0.000 2.346 36 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 36 V C 2.322 178.437 176.094 0.036 0.000 1.037 36 V CA 1.363 63.675 62.300 0.020 0.000 1.029 36 V CB -1.498 30.334 31.823 0.015 0.000 0.663 36 V HN 0.808 nan 8.190 nan 0.000 0.454 37 W N 0.931 122.213 121.300 -0.030 0.000 2.325 37 W HA -0.295 4.365 4.660 -0.000 0.000 0.299 37 W C 2.162 178.683 176.519 0.004 0.000 1.215 37 W CA 2.113 59.437 57.345 -0.035 0.000 1.244 37 W CB -0.644 28.811 29.460 -0.009 0.000 1.140 37 W HN 0.399 nan 8.180 nan 0.000 0.523 38 F N 1.854 121.527 119.950 -0.463 0.000 2.367 38 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 38 F C 2.702 178.259 175.800 -0.404 0.000 1.094 38 F CA 1.952 59.618 58.000 -0.556 0.000 1.409 38 F CB -0.810 38.065 39.000 -0.209 0.000 1.064 38 F HN -0.211 nan 8.300 nan 0.000 0.528 39 S N 0.370 115.877 115.700 -0.321 0.000 2.383 39 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 39 S C 2.159 176.501 174.600 -0.431 0.000 1.026 39 S CA 1.348 59.334 58.200 -0.358 0.000 0.981 39 S CB -0.367 62.724 63.200 -0.182 0.000 0.818 39 S HN 0.428 nan 8.310 nan 0.000 0.472 40 I N 0.941 121.249 120.570 -0.437 0.000 2.252 40 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 40 I C 2.568 178.247 176.117 -0.730 0.000 1.102 40 I CA 1.179 62.184 61.300 -0.492 0.000 1.385 40 I CB -0.280 37.465 38.000 -0.425 0.000 1.064 40 I HN 0.374 nan 8.210 nan 0.000 0.414 41 E N 1.061 120.726 120.200 -0.892 0.000 2.118 41 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 41 E C 2.317 178.627 176.600 -0.483 0.000 0.992 41 E CA 1.095 57.004 56.400 -0.819 0.000 0.804 41 E CB 0.018 29.122 29.700 -0.992 0.000 0.741 41 E HN 0.446 nan 8.360 nan 0.000 0.458 42 L N 0.406 121.263 121.223 -0.611 0.000 2.201 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 42 L C 2.247 178.872 176.870 -0.408 0.000 1.105 42 L CA 0.500 55.044 54.840 -0.492 0.000 0.775 42 L CB -0.136 41.561 42.059 -0.603 0.000 0.913 42 L HN 0.241 nan 8.230 nan 0.000 0.440 43 I N -1.428 118.892 120.570 -0.417 0.000 2.193 43 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 43 I C 2.309 178.209 176.117 -0.361 0.000 1.084 43 I CA 0.940 61.974 61.300 -0.444 0.000 1.365 43 I CB -0.241 37.521 38.000 -0.396 0.000 1.064 43 I HN 0.045 nan 8.210 nan 0.000 0.410 44 F N 1.404 121.080 119.950 -0.456 0.000 2.087 44 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 44 F C 2.527 177.974 175.800 -0.588 0.000 1.100 44 F CA 1.525 59.294 58.000 -0.385 0.000 1.226 44 F CB -1.717 37.111 39.000 -0.287 0.000 0.983 44 F HN 0.072 nan 8.300 nan 0.000 0.479 45 G N -0.535 107.771 108.800 -0.823 0.000 2.402 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 45 G C 1.701 176.354 174.900 -0.413 0.000 1.162 45 G CA 0.749 44.966 45.100 -1.471 0.000 0.777 45 G HN 0.344 nan 8.290 nan 0.000 0.539 46 L N -0.013 121.033 121.223 -0.296 0.000 2.043 46 L HA 0.043 4.383 4.340 -0.000 0.000 0.212 46 L C 2.544 179.433 176.870 0.031 0.000 1.075 46 L CA 1.637 56.390 54.840 -0.144 0.000 0.752 46 L CB -0.650 41.269 42.059 -0.234 0.000 0.891 46 L HN 0.322 nan 8.230 nan 0.000 0.432 47 F N -0.849 119.031 119.950 -0.116 0.000 2.163 47 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 47 F C 2.469 178.225 175.800 -0.073 0.000 1.094 47 F CA 0.358 58.303 58.000 -0.092 0.000 1.290 47 F CB -0.404 38.536 39.000 -0.101 0.000 1.017 47 F HN 0.230 nan 8.300 nan 0.000 0.483 48 A N 0.086 122.976 122.820 0.116 0.000 2.019 48 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 48 A C 1.947 179.655 177.584 0.208 0.000 1.164 48 A CA 1.205 53.310 52.037 0.114 0.000 0.644 48 A CB -0.824 18.220 19.000 0.073 0.000 0.805 48 A HN 0.380 nan 8.150 nan 0.000 0.449 49 L N -0.484 120.858 121.223 0.198 0.000 2.093 49 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 49 L C 2.229 179.103 176.870 0.008 0.000 1.085 49 L CA 2.128 57.017 54.840 0.081 0.000 0.755 49 L CB -0.348 41.630 42.059 -0.135 0.000 0.904 49 L HN 0.354 nan 8.230 nan 0.000 0.435 50 K N -0.593 119.829 120.400 0.037 0.000 2.097 50 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 50 K C 1.054 177.651 176.600 -0.004 0.000 1.050 50 K CA 0.967 57.258 56.287 0.005 0.000 0.938 50 K CB -0.013 32.496 32.500 0.016 0.000 0.718 50 K HN 0.391 nan 8.250 nan 0.000 0.442 51 N N 1.176 119.886 118.700 0.017 0.000 2.535 51 N HA -0.005 4.735 4.740 -0.000 0.000 0.203 51 N C 0.293 175.823 175.510 0.034 0.000 1.301 51 N CA 0.886 53.942 53.050 0.009 0.000 0.859 51 N CB 0.122 38.614 38.487 0.010 0.000 1.055 51 N HN 0.356 nan 8.380 nan 0.000 0.457 52 G N 1.296 110.117 108.800 0.035 0.000 2.880 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.617 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.617 52 G C -1.781 173.182 174.900 0.105 0.000 1.493 52 G CA -0.797 44.330 45.100 0.044 0.000 0.916 52 G HN 0.078 nan 8.290 nan 0.000 0.553 53 P HA -0.177 nan 4.420 nan 0.000 0.219 53 P C 1.623 179.028 177.300 0.174 0.000 1.158 53 P CA 2.259 65.451 63.100 0.153 0.000 0.895 53 P CB -0.036 31.719 31.700 0.093 0.000 0.792 54 E N -1.078 119.190 120.200 0.114 0.000 2.153 54 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 54 E C 2.089 178.759 176.600 0.117 0.000 0.988 54 E CA 1.352 57.811 56.400 0.097 0.000 0.811 54 E CB -0.739 28.997 29.700 0.060 0.000 0.746 54 E HN 0.210 nan 8.360 nan 0.000 0.466 55 A N 0.978 123.880 122.820 0.137 0.000 1.854 55 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 55 A C 1.990 179.719 177.584 0.242 0.000 1.192 55 A CA 1.054 53.180 52.037 0.148 0.000 0.611 55 A CB -1.126 17.950 19.000 0.127 0.000 0.832 55 A HN 0.578 nan 8.150 nan 0.000 0.442 56 W N 0.850 122.204 121.300 0.090 0.000 2.321 56 W HA -0.242 4.418 4.660 -0.000 0.000 0.306 56 W C 2.163 178.793 176.519 0.184 0.000 1.217 56 W CA 1.894 59.330 57.345 0.152 0.000 1.257 56 W CB -0.096 29.429 29.460 0.109 0.000 1.145 56 W HN 0.425 nan 8.180 nan 0.000 0.509 57 A N 0.592 123.512 122.820 0.167 0.000 2.067 57 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 57 A C 2.162 179.747 177.584 0.001 0.000 1.158 57 A CA 1.790 53.844 52.037 0.028 0.000 0.661 57 A CB -1.354 17.694 19.000 0.079 0.000 0.801 57 A HN 0.372 nan 8.150 nan 0.000 0.452 58 G N -1.606 107.232 108.800 0.065 0.000 2.430 58 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 58 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 58 G C 1.397 176.367 174.900 0.117 0.000 1.146 58 G CA 0.809 45.956 45.100 0.077 0.000 0.793 58 G HN 0.524 nan 8.290 nan 0.000 0.537 59 F N 1.160 121.059 119.950 -0.086 0.000 2.060 59 F HA -0.094 4.433 4.527 -0.000 0.000 0.295 59 F C 2.670 178.398 175.800 -0.120 0.000 1.120 59 F CA 1.226 59.168 58.000 -0.096 0.000 1.205 59 F CB -0.054 38.794 39.000 -0.255 0.000 0.986 59 F HN -0.016 nan 8.300 nan 0.000 0.470 60 V N 0.627 120.243 119.914 -0.498 0.000 2.453 60 V HA -0.361 3.759 4.120 -0.000 0.000 0.252 60 V C 1.826 177.745 176.094 -0.292 0.000 1.068 60 V CA 2.356 64.331 62.300 -0.541 0.000 1.070 60 V CB -0.843 30.696 31.823 -0.474 0.000 0.664 60 V HN 0.442 nan 8.190 nan 0.000 0.461 61 D N -0.635 119.678 120.400 -0.145 0.000 2.117 61 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 61 D C 1.935 178.213 176.300 -0.037 0.000 0.987 61 D CA 1.316 55.278 54.000 -0.064 0.000 0.829 61 D CB -0.176 40.623 40.800 -0.001 0.000 0.961 61 D HN 0.441 nan 8.370 nan 0.000 0.460 62 F N 0.677 120.549 119.950 -0.131 0.000 2.095 62 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 62 F C 1.792 177.517 175.800 -0.125 0.000 1.104 62 F CA 1.223 59.178 58.000 -0.074 0.000 1.232 62 F CB -0.142 38.864 39.000 0.011 0.000 0.987 62 F HN -0.031 nan 8.300 nan 0.000 0.475 63 L N 0.108 121.073 121.223 -0.431 0.000 2.191 63 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 63 L C 2.127 178.800 176.870 -0.329 0.000 1.103 63 L CA 1.273 55.832 54.840 -0.469 0.000 0.769 63 L CB -0.741 41.043 42.059 -0.459 0.000 0.908 63 L HN 0.313 nan 8.230 nan 0.000 0.438 64 Q N -0.658 118.990 119.800 -0.254 0.000 2.425 64 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 64 Q C 0.598 176.509 176.000 -0.149 0.000 0.933 64 Q CA -0.250 55.450 55.803 -0.171 0.000 0.939 64 Q CB -0.099 28.564 28.738 -0.126 0.000 1.044 64 Q HN 0.365 nan 8.270 nan 0.000 0.513 65 N N 2.605 121.190 118.700 -0.191 0.000 2.440 65 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 65 N C -1.621 173.802 175.510 -0.144 0.000 1.239 65 N CA -1.050 51.909 53.050 -0.152 0.000 0.909 65 N CB 1.098 39.483 38.487 -0.170 0.000 1.066 65 N HN -0.037 nan 8.380 nan 0.000 0.474 66 P HA -0.233 nan 4.420 nan 0.000 0.217 66 P C 1.460 178.703 177.300 -0.095 0.000 1.162 66 P CA 1.349 64.398 63.100 -0.085 0.000 0.901 66 P CB 0.125 31.789 31.700 -0.060 0.000 0.793 67 V N 0.669 120.527 119.914 -0.094 0.000 2.287 67 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 67 V C 2.750 178.765 176.094 -0.130 0.000 1.053 67 V CA 1.735 63.976 62.300 -0.099 0.000 1.027 67 V CB -1.245 30.528 31.823 -0.084 0.000 0.646 67 V HN -0.005 nan 8.190 nan 0.000 0.447 68 I N 0.090 120.552 120.570 -0.179 0.000 2.423 68 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 68 I C 2.354 178.397 176.117 -0.123 0.000 1.151 68 I CA 1.403 62.577 61.300 -0.211 0.000 1.421 68 I CB -1.116 36.565 38.000 -0.531 0.000 1.079 68 I HN 0.212 nan 8.210 nan 0.000 0.431 69 V N 0.654 120.493 119.914 -0.126 0.000 2.453 69 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 69 V C 2.448 178.506 176.094 -0.059 0.000 1.048 69 V CA 1.170 63.420 62.300 -0.084 0.000 1.049 69 V CB -0.180 31.592 31.823 -0.085 0.000 0.672 69 V HN 0.240 nan 8.190 nan 0.000 0.457 70 I N -0.071 120.457 120.570 -0.071 0.000 2.113 70 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 70 I C 2.366 178.441 176.117 -0.069 0.000 1.070 70 I CA 1.999 63.260 61.300 -0.066 0.000 1.332 70 I CB -0.306 37.649 38.000 -0.074 0.000 1.044 70 I HN 0.218 nan 8.210 nan 0.000 0.402 71 I N 0.763 121.273 120.570 -0.101 0.000 2.315 71 I HA -0.350 3.820 4.170 -0.000 0.000 0.251 71 I C 1.923 178.028 176.117 -0.020 0.000 1.125 71 I CA 1.773 62.986 61.300 -0.144 0.000 1.392 71 I CB -0.584 37.227 38.000 -0.314 0.000 1.065 71 I HN 0.356 nan 8.210 nan 0.000 0.424 72 N N 0.245 118.987 118.700 0.069 0.000 2.409 72 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 72 N C 1.919 177.445 175.510 0.027 0.000 1.032 72 N CA 0.410 53.544 53.050 0.141 0.000 0.898 72 N CB 0.186 38.754 38.487 0.134 0.000 0.971 72 N HN 0.295 nan 8.380 nan 0.000 0.441 73 L N 0.823 122.041 121.223 -0.009 0.000 2.027 73 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 73 L C 2.040 178.891 176.870 -0.031 0.000 1.074 73 L CA 0.941 55.765 54.840 -0.027 0.000 0.745 73 L CB -0.270 41.770 42.059 -0.031 0.000 0.898 73 L HN 0.199 nan 8.230 nan 0.000 0.433 74 I N -0.618 119.931 120.570 -0.036 0.000 2.208 74 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 74 I C 2.438 178.535 176.117 -0.032 0.000 1.097 74 I CA 1.516 62.790 61.300 -0.042 0.000 1.363 74 I CB -0.673 37.287 38.000 -0.067 0.000 1.051 74 I HN 0.259 nan 8.210 nan 0.000 0.413 75 T N 1.355 115.905 114.554 -0.007 0.000 2.759 75 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 75 T C 1.839 176.493 174.700 -0.077 0.000 1.042 75 T CA 1.363 63.468 62.100 0.008 0.000 1.140 75 T CB -0.297 68.647 68.868 0.126 0.000 0.864 75 T HN 0.203 nan 8.240 nan 0.000 0.455 76 L N 1.032 122.204 121.223 -0.085 0.000 2.109 76 L HA 0.252 4.592 4.340 -0.000 0.000 0.207 76 L C 2.513 179.348 176.870 -0.058 0.000 1.086 76 L CA 1.477 56.256 54.840 -0.101 0.000 0.760 76 L CB -0.942 41.069 42.059 -0.082 0.000 0.910 76 L HN 0.187 nan 8.230 nan 0.000 0.437 77 A N -0.234 122.562 122.820 -0.040 0.000 1.855 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 77 A C 2.459 180.031 177.584 -0.021 0.000 1.191 77 A CA 1.774 53.797 52.037 -0.024 0.000 0.613 77 A CB -1.252 17.735 19.000 -0.021 0.000 0.829 77 A HN 0.530 nan 8.150 nan 0.000 0.442 78 A N -0.206 122.598 122.820 -0.027 0.000 1.933 78 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 78 A C 2.485 180.059 177.584 -0.017 0.000 1.175 78 A CA 2.150 54.175 52.037 -0.020 0.000 0.628 78 A CB -0.989 17.995 19.000 -0.026 0.000 0.814 78 A HN 1.084 nan 8.150 nan 0.000 0.444 79 A N -0.372 122.421 122.820 -0.046 0.000 1.933 79 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 79 A C 2.167 179.733 177.584 -0.030 0.000 1.175 79 A CA 1.422 53.425 52.037 -0.057 0.000 0.628 79 A CB -0.540 18.384 19.000 -0.125 0.000 0.814 79 A HN 0.475 nan 8.150 nan 0.000 0.444 80 L N -1.138 120.073 121.223 -0.021 0.000 2.017 80 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 80 L C 2.529 179.399 176.870 0.000 0.000 1.073 80 L CA 1.126 55.971 54.840 0.008 0.000 0.745 80 L CB -0.503 41.582 42.059 0.043 0.000 0.894 80 L HN 0.448 nan 8.230 nan 0.000 0.432 81 L N -0.291 120.935 121.223 0.005 0.000 2.079 81 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 81 L C 2.530 179.390 176.870 -0.017 0.000 1.081 81 L CA 2.093 56.933 54.840 0.001 0.000 0.752 81 L CB -0.753 41.310 42.059 0.006 0.000 0.896 81 L HN 0.323 nan 8.230 nan 0.000 0.433 82 H N -1.299 117.715 119.070 -0.093 0.000 2.270 82 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 82 H C 2.031 177.242 175.328 -0.194 0.000 1.077 82 H CA 2.435 58.419 56.048 -0.108 0.000 1.294 82 H CB -0.447 29.223 29.762 -0.154 0.000 1.371 82 H HN 0.302 nan 8.280 nan 0.000 0.491 83 T N 0.459 114.736 114.554 -0.462 0.000 2.737 83 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 83 T C 1.875 176.011 174.700 -0.940 0.000 1.040 83 T CA 1.847 63.397 62.100 -0.917 0.000 1.142 83 T CB -0.277 68.090 68.868 -0.835 0.000 0.861 83 T HN 0.321 nan 8.240 nan 0.000 0.456 84 K N 1.494 121.674 120.400 -0.366 0.000 1.973 84 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 84 K C 2.421 178.987 176.600 -0.056 0.000 1.047 84 K CA 2.461 58.723 56.287 -0.043 0.000 0.937 84 K CB -1.100 31.465 32.500 0.109 0.000 0.721 84 K HN 0.444 nan 8.250 nan 0.000 0.440 85 T N -2.000 112.511 114.554 -0.071 0.000 2.833 85 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 85 T C 1.842 176.532 174.700 -0.017 0.000 1.054 85 T CA 1.022 63.110 62.100 -0.020 0.000 1.135 85 T CB -0.806 68.062 68.868 -0.000 0.000 0.869 85 T HN 0.473 nan 8.240 nan 0.000 0.466 86 W N 1.209 122.285 121.300 -0.372 0.000 2.355 86 W HA -0.035 4.625 4.660 0.000 0.000 0.309 86 W C 1.776 178.257 176.519 -0.063 0.000 1.206 86 W CA 0.669 57.819 57.345 -0.325 0.000 1.284 86 W CB -0.502 28.564 29.460 -0.658 0.000 1.145 86 W HN 0.314 nan 8.180 nan 0.000 0.502 87 F N 0.978 120.904 119.950 -0.039 0.000 2.216 87 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 87 F C 2.324 178.076 175.800 -0.080 0.000 1.085 87 F CA 1.118 59.051 58.000 -0.113 0.000 1.326 87 F CB -0.327 38.501 39.000 -0.288 0.000 1.027 87 F HN -0.046 nan 8.300 nan 0.000 0.497 88 E N 0.734 121.017 120.200 0.138 0.000 2.047 88 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 88 E C 2.172 178.776 176.600 0.005 0.000 0.987 88 E CA 1.232 57.681 56.400 0.083 0.000 0.799 88 E CB -0.201 29.547 29.700 0.079 0.000 0.752 88 E HN 0.447 nan 8.360 nan 0.000 0.449 89 L N 0.627 121.809 121.223 -0.068 0.000 2.095 89 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 89 L C 2.667 179.413 176.870 -0.206 0.000 1.080 89 L CA 0.723 55.482 54.840 -0.135 0.000 0.759 89 L CB -0.647 41.293 42.059 -0.197 0.000 0.914 89 L HN 0.058 nan 8.230 nan 0.000 0.439 90 A N 1.297 123.927 122.820 -0.318 0.000 1.929 90 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 90 A C 0.308 177.807 177.584 -0.141 0.000 1.211 90 A CA 2.636 54.496 52.037 -0.296 0.000 0.657 90 A CB -2.129 16.745 19.000 -0.210 0.000 0.827 90 A HN 0.391 nan 8.150 nan 0.000 0.462 91 P HA -0.099 nan 4.420 nan 0.000 0.221 91 P C 0.552 177.826 177.300 -0.044 0.000 1.150 91 P CA 1.039 64.108 63.100 -0.051 0.000 0.800 91 P CB -0.172 31.510 31.700 -0.030 0.000 0.787 92 K N 0.053 120.423 120.400 -0.048 0.000 2.668 92 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 92 K C 1.260 177.836 176.600 -0.040 0.000 1.016 92 K CA 0.284 56.550 56.287 -0.034 0.000 1.131 92 K CB -0.206 32.279 32.500 -0.024 0.000 0.891 92 K HN 0.113 nan 8.250 nan 0.000 0.499 93 A N 0.139 122.930 122.820 -0.049 0.000 2.390 93 A HA 0.348 4.668 4.320 -0.000 0.000 0.225 93 A C 0.593 178.160 177.584 -0.028 0.000 1.232 93 A CA -0.113 51.898 52.037 -0.044 0.000 0.964 93 A CB 0.606 19.567 19.000 -0.064 0.000 1.064 93 A HN 0.208 nan 8.150 nan 0.000 0.525 94 A N 0.161 122.966 122.820 -0.026 0.000 2.325 94 A HA 0.650 4.970 4.320 -0.000 0.000 0.333 94 A C -0.463 177.113 177.584 -0.013 0.000 1.155 94 A CA -0.575 51.452 52.037 -0.017 0.000 0.814 94 A CB 0.503 19.492 19.000 -0.018 0.000 1.206 94 A HN 0.106 nan 8.150 nan 0.000 0.482 95 N N 1.943 120.638 118.700 -0.009 0.000 2.918 95 N HA 0.330 5.070 4.740 -0.000 0.000 0.270 95 N C -1.146 174.361 175.510 -0.006 0.000 1.536 95 N CA -0.038 53.008 53.050 -0.007 0.000 0.877 95 N CB 0.270 38.753 38.487 -0.006 0.000 1.190 95 N HN 0.617 nan 8.380 nan 0.000 0.492 96 I N 1.668 122.234 120.570 -0.006 0.000 2.428 96 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 96 I C 0.274 176.389 176.117 -0.004 0.000 1.019 96 I CA -0.387 60.910 61.300 -0.005 0.000 1.351 96 I CB 1.215 39.211 38.000 -0.006 0.000 1.412 96 I HN 0.048 nan 8.210 nan 0.000 0.513 97 I N 6.726 127.295 120.570 -0.003 0.000 2.382 97 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 97 I C -0.303 175.812 176.117 -0.002 0.000 1.002 97 I CA -0.604 60.695 61.300 -0.002 0.000 1.135 97 I CB 1.549 39.548 38.000 -0.002 0.000 1.288 97 I HN 0.161 nan 8.210 nan 0.000 0.448 98 V N 7.487 127.399 119.914 -0.002 0.000 2.333 98 V HA 0.388 4.508 4.120 -0.000 0.000 0.274 98 V C 0.879 176.972 176.094 -0.001 0.000 1.028 98 V CA -0.513 61.786 62.300 -0.002 0.000 0.851 98 V CB 0.750 32.572 31.823 -0.002 0.000 1.000 98 V HN 0.835 nan 8.190 nan 0.000 0.456 99 K N 2.539 122.939 120.400 -0.001 0.000 9.075 99 K HA -0.259 4.061 4.320 -0.000 0.000 0.427 99 K C 0.523 177.122 176.600 -0.001 0.000 0.528 99 K CA 2.257 58.543 56.287 -0.001 0.000 1.510 99 K CB -0.749 31.750 32.500 -0.001 0.000 0.798 99 K HN 0.770 nan 8.250 nan 0.000 1.089 100 D N 0.734 121.134 120.400 -0.001 0.000 2.556 100 D HA 0.160 4.800 4.640 -0.000 0.000 0.237 100 D C -0.700 175.600 176.300 -0.001 0.000 1.296 100 D CA 0.225 54.224 54.000 -0.001 0.000 0.807 100 D CB 0.671 41.471 40.800 -0.001 0.000 1.084 100 D HN 0.259 nan 8.370 nan 0.000 0.510 101 E N 1.046 121.246 120.200 -0.001 0.000 2.227 101 E HA 0.247 4.597 4.350 -0.000 0.000 0.268 101 E C -0.347 176.252 176.600 -0.001 0.000 0.907 101 E CA -0.737 55.663 56.400 -0.000 0.000 0.786 101 E CB 2.713 32.413 29.700 0.000 0.000 1.191 101 E HN -0.183 nan 8.360 nan 0.000 0.411 102 K N 4.083 124.483 120.400 -0.000 0.000 2.315 102 K HA 0.107 4.427 4.320 -0.000 0.000 0.291 102 K C 0.329 176.929 176.600 -0.000 0.000 1.074 102 K CA -0.123 56.163 56.287 -0.001 0.000 0.936 102 K CB 0.326 32.825 32.500 -0.001 0.000 1.049 102 K HN 0.553 nan 8.250 nan 0.000 0.471 103 M N 3.416 123.015 119.600 -0.001 0.000 2.216 103 M HA -0.031 4.449 4.480 -0.000 0.000 0.317 103 M C 0.240 176.540 176.300 0.001 0.000 1.015 103 M CA 1.023 56.322 55.300 -0.001 0.000 1.045 103 M CB 0.372 32.971 32.600 -0.002 0.000 1.538 103 M HN 0.775 nan 8.290 nan 0.000 0.440 104 G N 3.289 112.091 108.800 0.003 0.000 2.488 104 G HA2 0.511 4.471 3.960 -0.000 0.000 0.318 104 G HA3 0.511 4.471 3.960 -0.000 0.000 0.318 104 G C -2.495 172.409 174.900 0.007 0.000 1.188 104 G CA -1.287 43.817 45.100 0.006 0.000 0.944 104 G HN 0.569 nan 8.290 nan 0.000 0.495 105 P HA -0.056 nan 4.420 nan 0.000 0.215 105 P C 1.422 178.734 177.300 0.021 0.000 1.157 105 P CA 1.164 64.273 63.100 0.015 0.000 0.863 105 P CB 0.230 31.945 31.700 0.024 0.000 0.787 106 E N -0.272 119.945 120.200 0.028 0.000 2.181 106 E HA -0.230 4.120 4.350 -0.000 0.000 0.225 106 E C -0.449 176.167 176.600 0.027 0.000 1.073 106 E CA 2.594 59.014 56.400 0.033 0.000 0.916 106 E CB -2.633 27.082 29.700 0.025 0.000 0.793 106 E HN 0.402 nan 8.360 nan 0.000 0.472 107 P HA -0.150 nan 4.420 nan 0.000 0.213 107 P C 1.456 178.754 177.300 -0.003 0.000 1.170 107 P CA 1.220 64.323 63.100 0.005 0.000 0.902 107 P CB -0.036 31.664 31.700 0.000 0.000 0.789 108 I N -1.113 119.449 120.570 -0.012 0.000 2.142 108 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 108 I C 2.341 178.424 176.117 -0.056 0.000 1.078 108 I CA 1.463 62.740 61.300 -0.038 0.000 1.343 108 I CB -0.657 37.319 38.000 -0.040 0.000 1.046 108 I HN -0.134 nan 8.210 nan 0.000 0.405 109 I N 0.778 121.341 120.570 -0.013 0.000 2.185 109 I HA -0.404 3.766 4.170 -0.000 0.000 0.246 109 I C 2.643 178.801 176.117 0.068 0.000 1.088 109 I CA 1.683 63.001 61.300 0.030 0.000 1.347 109 I CB -0.573 37.506 38.000 0.131 0.000 1.041 109 I HN 0.292 nan 8.210 nan 0.000 0.415 110 K N 0.866 121.307 120.400 0.068 0.000 2.026 110 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 110 K C 2.304 178.931 176.600 0.046 0.000 1.048 110 K CA 1.895 58.232 56.287 0.083 0.000 0.929 110 K CB -0.011 32.516 32.500 0.044 0.000 0.713 110 K HN 0.137 nan 8.250 nan 0.000 0.439 111 S N 1.227 116.914 115.700 -0.023 0.000 2.368 111 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 111 S C 1.859 176.380 174.600 -0.131 0.000 1.030 111 S CA 1.224 59.392 58.200 -0.053 0.000 0.999 111 S CB -0.245 62.918 63.200 -0.061 0.000 0.844 111 S HN 0.258 nan 8.310 nan 0.000 0.459 112 L N -0.776 120.259 121.223 -0.314 0.000 2.012 112 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 112 L C 2.283 178.768 176.870 -0.643 0.000 1.073 112 L CA 1.484 55.891 54.840 -0.721 0.000 0.748 112 L CB -0.518 40.644 42.059 -1.495 0.000 0.891 112 L HN 0.424 nan 8.230 nan 0.000 0.431 113 W N -0.286 120.759 121.300 -0.425 0.000 2.465 113 W HA -0.125 4.535 4.660 0.000 0.000 0.268 113 W C 2.545 179.067 176.519 0.004 0.000 1.242 113 W CA 0.667 58.002 57.345 -0.018 0.000 1.248 113 W CB 0.025 29.528 29.460 0.071 0.000 1.118 113 W HN 0.131 nan 8.180 nan 0.000 0.587 114 A N -0.786 122.149 122.820 0.193 0.000 1.898 114 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 114 A C 1.881 179.520 177.584 0.092 0.000 1.183 114 A CA 1.489 53.599 52.037 0.123 0.000 0.622 114 A CB -0.960 18.075 19.000 0.058 0.000 0.824 114 A HN 0.048 nan 8.150 nan 0.000 0.444 115 V N -0.196 119.740 119.914 0.036 0.000 2.407 115 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 115 V C 2.696 178.838 176.094 0.079 0.000 1.055 115 V CA 2.424 64.740 62.300 0.026 0.000 1.049 115 V CB -1.029 30.778 31.823 -0.028 0.000 0.662 115 V HN 0.581 nan 8.190 nan 0.000 0.455 116 T N -0.334 114.303 114.554 0.138 0.000 2.821 116 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 116 T C 1.942 176.766 174.700 0.207 0.000 1.046 116 T CA 1.417 63.639 62.100 0.203 0.000 1.139 116 T CB -0.051 69.001 68.868 0.306 0.000 0.871 116 T HN 0.271 nan 8.240 nan 0.000 0.454 117 V N 1.260 121.313 119.914 0.230 0.000 2.295 117 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 117 V C 2.625 178.787 176.094 0.114 0.000 1.049 117 V CA 1.345 63.752 62.300 0.178 0.000 1.024 117 V CB -0.597 31.320 31.823 0.157 0.000 0.648 117 V HN 0.317 nan 8.190 nan 0.000 0.447 118 V N 0.409 120.375 119.914 0.087 0.000 2.295 118 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 118 V C 2.705 178.834 176.094 0.058 0.000 1.049 118 V CA 2.151 64.483 62.300 0.052 0.000 1.024 118 V CB -1.275 30.566 31.823 0.030 0.000 0.648 118 V HN 0.558 nan 8.190 nan 0.000 0.447 119 A N -0.173 122.687 122.820 0.068 0.000 1.902 119 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 119 A C 2.361 179.997 177.584 0.087 0.000 1.181 119 A CA 2.391 54.469 52.037 0.068 0.000 0.623 119 A CB -1.019 18.020 19.000 0.065 0.000 0.818 119 A HN 0.510 nan 8.150 nan 0.000 0.443 120 T N 0.089 114.706 114.554 0.104 0.000 2.929 120 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 120 T C 1.660 176.430 174.700 0.118 0.000 1.085 120 T CA 1.428 63.595 62.100 0.111 0.000 1.125 120 T CB -0.318 68.626 68.868 0.126 0.000 0.874 120 T HN 0.459 nan 8.240 nan 0.000 0.494 121 I N 0.126 120.763 120.570 0.112 0.000 2.385 121 I HA -0.049 4.121 4.170 -0.000 0.000 0.244 121 I C 2.402 178.611 176.117 0.153 0.000 1.089 121 I CA 0.467 61.842 61.300 0.125 0.000 1.410 121 I CB -0.317 37.735 38.000 0.086 0.000 1.117 121 I HN 0.024 nan 8.210 nan 0.000 0.429 122 V N 1.593 121.567 119.914 0.101 0.000 2.282 122 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 122 V C 2.357 178.558 176.094 0.178 0.000 1.057 122 V CA 2.087 64.448 62.300 0.102 0.000 1.032 122 V CB -0.493 31.351 31.823 0.035 0.000 0.645 122 V HN 0.336 nan 8.190 nan 0.000 0.447 123 I N -0.798 119.854 120.570 0.136 0.000 2.286 123 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 123 I C 2.285 178.501 176.117 0.164 0.000 1.115 123 I CA 1.488 62.867 61.300 0.132 0.000 1.392 123 I CB -0.213 37.846 38.000 0.099 0.000 1.065 123 I HN 0.268 nan 8.210 nan 0.000 0.418 124 L N -0.644 120.691 121.223 0.186 0.000 2.201 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 124 L C 2.363 179.394 176.870 0.269 0.000 1.105 124 L CA 0.902 55.858 54.840 0.193 0.000 0.775 124 L CB -0.360 41.815 42.059 0.193 0.000 0.913 124 L HN 0.205 nan 8.230 nan 0.000 0.440 125 F N 0.368 120.432 119.950 0.190 0.000 2.009 125 F HA -0.217 4.310 4.527 -0.000 0.000 0.293 125 F C 2.323 178.284 175.800 0.268 0.000 1.156 125 F CA 1.896 60.062 58.000 0.277 0.000 1.168 125 F CB -0.574 38.539 39.000 0.190 0.000 0.981 125 F HN -0.283 nan 8.300 nan 0.000 0.475 126 V N 0.960 121.068 119.914 0.324 0.000 2.278 126 V HA -0.388 3.732 4.120 -0.000 0.000 0.251 126 V C 2.606 178.777 176.094 0.127 0.000 1.062 126 V CA 2.148 64.582 62.300 0.224 0.000 1.038 126 V CB -1.908 30.008 31.823 0.155 0.000 0.646 126 V HN 0.553 nan 8.190 nan 0.000 0.447 127 A N -1.664 121.209 122.820 0.089 0.000 2.168 127 A HA 0.102 4.421 4.320 -0.000 0.000 0.215 127 A C 2.064 179.615 177.584 -0.056 0.000 1.152 127 A CA 1.287 53.349 52.037 0.042 0.000 0.716 127 A CB -0.153 18.885 19.000 0.063 0.000 0.794 127 A HN 0.551 nan 8.150 nan 0.000 0.465 128 L N -3.946 117.178 121.223 -0.165 0.000 2.678 128 L HA 0.167 4.507 4.340 -0.000 0.000 0.211 128 L C 2.010 178.466 176.870 -0.691 0.000 1.043 128 L CA 0.423 54.996 54.840 -0.445 0.000 0.881 128 L CB -0.114 41.584 42.059 -0.601 0.000 1.361 128 L HN 0.364 nan 8.230 nan 0.000 0.484 129 Y N -1.113 119.023 120.300 -0.273 0.000 2.353 129 Y HA 0.016 4.566 4.550 -0.000 0.000 0.294 129 Y C 1.404 177.073 175.900 -0.386 0.000 1.135 129 Y CA -0.386 57.493 58.100 -0.367 0.000 1.176 129 Y CB -0.091 38.075 38.460 -0.489 0.000 1.124 129 Y HN 0.123 nan 8.280 nan 0.000 0.537 130 W N 0.000 120.963 121.300 -0.561 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.175 57.345 -0.283 0.000 1.226 130 W CB 0.000 29.384 29.460 -0.126 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535