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 2z77_1_C DATA FIRST_RESID 5 DATA SEQUENCE TQSPALIASQ SSWRCVQAHD REGWLALMAD DVVIEDPIGK SVTNPDGSGI DATA SEQUENCE KGKEAVGAFF DTHIAANRLT VTCEETFPSS SPDEIAHILV LHSEFDGGFT DATA SEQUENCE SEVRGVFTYR VNKAGLITNM RGYWNLDMMT FGN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.005 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 6 Q N 2.046 121.841 119.800 -0.010 0.000 2.314 6 Q HA 0.489 4.826 4.340 -0.005 0.000 0.258 6 Q C 0.787 176.779 176.000 -0.013 0.000 0.954 6 Q CA -0.469 55.327 55.803 -0.013 0.000 0.890 6 Q CB 0.918 29.642 28.738 -0.023 0.000 1.210 6 Q HN 0.693 nan 8.270 nan 0.000 0.410 7 S N 2.474 118.169 115.700 -0.009 0.000 2.573 7 S HA 0.070 4.538 4.470 -0.005 0.000 0.277 7 S C -1.748 172.844 174.600 -0.014 0.000 1.346 7 S CA -1.147 57.050 58.200 -0.005 0.000 1.034 7 S CB 0.504 63.707 63.200 0.004 0.000 0.879 7 S HN 0.444 nan 8.310 nan 0.000 0.528 8 P HA -0.063 nan 4.420 nan 0.000 0.218 8 P C 1.415 178.704 177.300 -0.018 0.000 1.148 8 P CA 1.747 64.839 63.100 -0.015 0.000 0.822 8 P CB -0.321 31.376 31.700 -0.004 0.000 0.784 9 A N -0.432 122.387 122.820 -0.000 0.000 1.898 9 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 9 A C 2.158 179.716 177.584 -0.043 0.000 1.181 9 A CA 1.250 53.295 52.037 0.013 0.000 0.620 9 A CB -1.554 17.479 19.000 0.056 0.000 0.819 9 A HN 0.152 nan 8.150 nan 0.000 0.442 10 L N -0.252 120.947 121.223 -0.040 0.000 2.056 10 L HA -0.059 4.278 4.340 -0.005 0.000 0.207 10 L C 2.187 178.948 176.870 -0.183 0.000 1.078 10 L CA 1.624 56.419 54.840 -0.075 0.000 0.749 10 L CB -0.477 41.570 42.059 -0.019 0.000 0.901 10 L HN 0.394 nan 8.230 nan 0.000 0.433 11 I N -0.568 119.924 120.570 -0.131 0.000 2.226 11 I HA -0.299 3.868 4.170 -0.005 0.000 0.245 11 I C 2.563 178.557 176.117 -0.205 0.000 1.100 11 I CA 1.333 62.544 61.300 -0.148 0.000 1.374 11 I CB -0.550 37.400 38.000 -0.084 0.000 1.057 11 I HN 0.336 nan 8.210 nan 0.000 0.413 12 A N -0.218 122.497 122.820 -0.174 0.000 1.858 12 A HA -0.227 4.090 4.320 -0.005 0.000 0.216 12 A C 2.469 179.845 177.584 -0.347 0.000 1.190 12 A CA 2.315 54.254 52.037 -0.162 0.000 0.617 12 A CB -0.966 18.000 19.000 -0.056 0.000 0.827 12 A HN 0.391 nan 8.150 nan 0.000 0.443 13 S N -0.117 115.223 115.700 -0.599 0.000 2.359 13 S HA -0.272 4.195 4.470 -0.005 0.000 0.222 13 S C 2.151 175.695 174.600 -1.760 0.000 1.038 13 S CA 1.857 59.279 58.200 -1.296 0.000 1.051 13 S CB -0.473 62.002 63.200 -1.209 0.000 0.944 13 S HN 0.710 nan 8.310 nan 0.000 0.433 14 Q N 0.592 119.570 119.800 -1.370 0.000 2.119 14 Q HA -0.023 4.314 4.340 -0.005 0.000 0.201 14 Q C 2.484 178.152 176.000 -0.555 0.000 0.972 14 Q CA 1.386 56.515 55.803 -1.124 0.000 0.847 14 Q CB -0.268 28.158 28.738 -0.520 0.000 0.903 14 Q HN 0.411 nan 8.270 nan 0.000 0.433 15 S N 0.644 116.121 115.700 -0.373 0.000 2.368 15 S HA -0.169 4.298 4.470 -0.005 0.000 0.225 15 S C 2.033 176.610 174.600 -0.038 0.000 1.030 15 S CA 1.146 59.260 58.200 -0.145 0.000 0.999 15 S CB -0.297 62.852 63.200 -0.086 0.000 0.844 15 S HN 0.323 nan 8.310 nan 0.000 0.459 16 S N 0.397 116.051 115.700 -0.078 0.000 2.365 16 S HA -0.144 4.324 4.470 -0.005 0.000 0.225 16 S C 1.626 176.370 174.600 0.240 0.000 1.039 16 S CA 1.525 59.873 58.200 0.246 0.000 1.033 16 S CB -0.420 62.993 63.200 0.354 0.000 0.887 16 S HN 0.703 nan 8.310 nan 0.000 0.447 17 W N 1.893 123.229 121.300 0.060 0.000 2.388 17 W HA 0.090 4.747 4.660 -0.006 0.000 0.294 17 W C 2.608 179.096 176.519 -0.051 0.000 1.212 17 W CA 0.369 57.693 57.345 -0.034 0.000 1.271 17 W CB -1.445 27.960 29.460 -0.091 0.000 1.126 17 W HN 0.390 nan 8.180 nan 0.000 0.535 18 R N 0.465 121.055 120.500 0.151 0.000 2.082 18 R HA -0.183 4.154 4.340 -0.005 0.000 0.234 18 R C 2.240 178.570 176.300 0.050 0.000 1.136 18 R CA 2.579 58.724 56.100 0.075 0.000 0.935 18 R CB -0.847 29.478 30.300 0.042 0.000 0.842 18 R HN 0.080 nan 8.270 nan 0.000 0.430 19 C N -0.209 119.145 119.300 0.090 0.000 2.429 19 C HA -0.043 4.415 4.460 -0.005 0.000 0.277 19 C C 2.709 177.706 174.990 0.011 0.000 1.262 19 C CA 0.415 59.495 59.018 0.104 0.000 1.733 19 C CB -0.714 27.181 27.740 0.258 0.000 2.010 19 C HN 0.410 nan 8.230 nan 0.000 0.483 20 V N 0.434 120.270 119.914 -0.131 0.000 2.343 20 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 20 V C 2.466 178.348 176.094 -0.353 0.000 1.051 20 V CA 2.039 64.142 62.300 -0.328 0.000 1.036 20 V CB -0.552 31.005 31.823 -0.443 0.000 0.654 20 V HN 0.638 nan 8.190 nan 0.000 0.451 21 Q N -0.699 118.959 119.800 -0.236 0.000 2.230 21 Q HA -0.004 4.333 4.340 -0.005 0.000 0.202 21 Q C 2.130 177.937 176.000 -0.321 0.000 0.963 21 Q CA 1.320 56.952 55.803 -0.286 0.000 0.866 21 Q CB -0.260 28.398 28.738 -0.135 0.000 0.931 21 Q HN 0.662 nan 8.270 nan 0.000 0.452 22 A N 0.044 122.760 122.820 -0.173 0.000 2.206 22 A HA -0.063 4.255 4.320 -0.005 0.000 0.211 22 A C -0.319 177.281 177.584 0.026 0.000 1.158 22 A CA 0.417 52.418 52.037 -0.059 0.000 0.761 22 A CB -0.515 18.494 19.000 0.016 0.000 0.801 22 A HN 0.546 nan 8.150 nan 0.000 0.473 23 H N -0.876 118.260 119.070 0.110 0.000 2.791 23 H HA -0.156 4.397 4.556 -0.005 0.000 0.302 23 H C -0.295 175.247 175.328 0.357 0.000 1.198 23 H CA 0.734 56.961 56.048 0.300 0.000 1.145 23 H CB -1.327 28.539 29.762 0.173 0.000 1.385 23 H HN 0.504 nan 8.280 nan 0.000 0.409 24 D N 0.399 120.964 120.400 0.274 0.000 2.522 24 D HA 0.116 4.753 4.640 -0.005 0.000 0.218 24 D C 1.392 177.671 176.300 -0.035 0.000 1.149 24 D CA -0.218 53.850 54.000 0.113 0.000 0.981 24 D CB 0.156 41.017 40.800 0.101 0.000 1.041 24 D HN 0.435 nan 8.370 nan 0.000 0.518 25 R N 2.229 122.494 120.500 -0.392 0.000 2.103 25 R HA -0.205 4.132 4.340 -0.005 0.000 0.242 25 R C 1.735 177.897 176.300 -0.231 0.000 1.142 25 R CA 1.760 57.377 56.100 -0.805 0.000 0.960 25 R CB 0.156 29.989 30.300 -0.778 0.000 0.858 25 R HN 0.529 nan 8.270 nan 0.000 0.439 26 E N -1.151 118.983 120.200 -0.110 0.000 2.072 26 E HA -0.101 4.246 4.350 -0.005 0.000 0.190 26 E C 1.880 178.487 176.600 0.011 0.000 0.982 26 E CA 1.119 57.496 56.400 -0.038 0.000 0.803 26 E CB -0.276 29.410 29.700 -0.023 0.000 0.755 26 E HN 0.457 nan 8.360 nan 0.000 0.453 27 G N 0.592 109.417 108.800 0.042 0.000 2.440 27 G HA2 -0.302 3.656 3.960 -0.005 0.000 0.218 27 G HA3 -0.302 3.656 3.960 -0.005 0.000 0.218 27 G C 1.181 176.170 174.900 0.148 0.000 1.154 27 G CA 0.803 45.952 45.100 0.082 0.000 0.767 27 G HN 0.442 nan 8.290 nan 0.000 0.552 28 W N 1.195 122.485 121.300 -0.017 0.000 2.379 28 W HA 0.095 4.751 4.660 -0.006 0.000 0.307 28 W C 2.462 179.000 176.519 0.033 0.000 1.200 28 W CA 0.909 58.277 57.345 0.039 0.000 1.297 28 W CB -0.515 29.011 29.460 0.111 0.000 1.140 28 W HN 0.105 nan 8.180 nan 0.000 0.507 29 L N 0.402 121.625 121.223 0.000 0.000 2.042 29 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 29 L C 2.542 179.353 176.870 -0.099 0.000 1.076 29 L CA 1.545 56.314 54.840 -0.118 0.000 0.749 29 L CB -1.525 40.503 42.059 -0.052 0.000 0.893 29 L HN 0.057 nan 8.230 nan 0.000 0.432 30 A N 0.036 122.831 122.820 -0.043 0.000 2.070 30 A HA -0.133 4.184 4.320 -0.005 0.000 0.220 30 A C 2.162 179.718 177.584 -0.046 0.000 1.159 30 A CA 1.188 53.205 52.037 -0.034 0.000 0.656 30 A CB -0.573 18.421 19.000 -0.009 0.000 0.800 30 A HN 0.437 nan 8.150 nan 0.000 0.453 31 L N -0.747 120.437 121.223 -0.064 0.000 2.395 31 L HA 0.017 4.354 4.340 -0.005 0.000 0.218 31 L C 0.470 177.277 176.870 -0.104 0.000 1.130 31 L CA -0.036 54.760 54.840 -0.073 0.000 0.826 31 L CB -0.475 41.548 42.059 -0.060 0.000 0.941 31 L HN 0.320 nan 8.230 nan 0.000 0.451 32 M N 0.332 119.841 119.600 -0.153 0.000 2.277 32 M HA 0.382 4.859 4.480 -0.005 0.000 0.350 32 M C 0.392 176.637 176.300 -0.092 0.000 1.180 32 M CA -0.514 54.694 55.300 -0.153 0.000 1.103 32 M CB 0.916 33.377 32.600 -0.232 0.000 1.577 32 M HN -0.062 nan 8.290 nan 0.000 0.459 33 A N 1.847 124.625 122.820 -0.071 0.000 2.296 33 A HA 0.257 4.574 4.320 -0.005 0.000 0.264 33 A C 0.714 178.267 177.584 -0.050 0.000 1.097 33 A CA -0.341 51.668 52.037 -0.048 0.000 0.811 33 A CB 0.220 19.199 19.000 -0.034 0.000 1.072 33 A HN 0.838 nan 8.150 nan 0.000 0.495 34 D N -0.157 120.221 120.400 -0.036 0.000 2.224 34 D HA -0.080 4.558 4.640 -0.005 0.000 0.205 34 D C 0.459 176.741 176.300 -0.031 0.000 0.965 34 D CA 1.458 55.438 54.000 -0.032 0.000 0.852 34 D CB -0.019 40.767 40.800 -0.023 0.000 0.947 34 D HN 0.695 nan 8.370 nan 0.000 0.494 35 D N 0.486 120.868 120.400 -0.030 0.000 2.395 35 D HA -0.028 4.609 4.640 -0.005 0.000 0.226 35 D C 0.534 176.812 176.300 -0.038 0.000 1.146 35 D CA -0.415 53.568 54.000 -0.029 0.000 0.830 35 D CB -0.401 40.386 40.800 -0.021 0.000 0.958 35 D HN -0.118 nan 8.370 nan 0.000 0.501 36 V N 0.686 120.569 119.914 -0.052 0.000 2.617 36 V HA 0.077 4.194 4.120 -0.005 0.000 0.304 36 V C -0.318 175.736 176.094 -0.067 0.000 1.040 36 V CA 0.028 62.287 62.300 -0.068 0.000 1.149 36 V CB 1.040 32.799 31.823 -0.107 0.000 0.914 36 V HN 0.100 nan 8.190 nan 0.000 0.487 37 V N 8.575 128.449 119.914 -0.067 0.000 2.376 37 V HA 0.451 4.568 4.120 -0.005 0.000 0.287 37 V C 0.022 176.060 176.094 -0.093 0.000 1.015 37 V CA -0.425 61.831 62.300 -0.073 0.000 0.834 37 V CB 1.415 33.202 31.823 -0.060 0.000 1.001 37 V HN 0.712 nan 8.190 nan 0.000 0.428 38 I N 4.231 124.730 120.570 -0.118 0.000 2.312 38 I HA 0.369 4.536 4.170 -0.005 0.000 0.290 38 I C 0.307 176.332 176.117 -0.153 0.000 1.008 38 I CA -0.191 61.027 61.300 -0.137 0.000 1.226 38 I CB 1.297 39.193 38.000 -0.174 0.000 1.371 38 I HN 0.645 nan 8.210 nan 0.000 0.468 39 E N 4.990 125.109 120.200 -0.135 0.000 2.373 39 E HA 0.143 4.490 4.350 -0.005 0.000 0.233 39 E C -0.976 175.530 176.600 -0.156 0.000 1.035 39 E CA -0.237 56.066 56.400 -0.162 0.000 0.930 39 E CB 0.492 30.083 29.700 -0.182 0.000 1.278 39 E HN 0.352 nan 8.360 nan 0.000 0.452 40 D N 3.174 123.512 120.400 -0.103 0.000 2.462 40 D HA 0.184 4.821 4.640 -0.005 0.000 0.249 40 D C -2.414 173.874 176.300 -0.019 0.000 1.117 40 D CA -2.297 51.742 54.000 0.066 0.000 0.900 40 D CB 1.029 42.002 40.800 0.287 0.000 1.039 40 D HN 0.145 nan 8.370 nan 0.000 0.516 41 P HA 0.341 nan 4.420 nan 0.000 0.281 41 P C 0.265 177.267 177.300 -0.498 0.000 1.281 41 P CA -0.694 61.947 63.100 -0.765 0.000 0.811 41 P CB 1.348 32.152 31.700 -1.493 0.000 1.154 42 I N 0.111 120.371 120.570 -0.517 0.000 2.668 42 I HA 0.346 4.513 4.170 -0.005 0.000 0.285 42 I C 1.222 177.133 176.117 -0.342 0.000 1.168 42 I CA 1.415 62.468 61.300 -0.411 0.000 1.424 42 I CB -1.010 36.678 38.000 -0.519 0.000 1.377 42 I HN 0.691 nan 8.210 nan 0.000 0.560 43 G N 5.254 113.907 108.800 -0.245 0.000 2.570 43 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.686 43 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.686 43 G C -0.857 173.938 174.900 -0.174 0.000 1.257 43 G CA -1.082 43.904 45.100 -0.190 0.000 0.846 43 G HN 0.582 nan 8.290 nan 0.000 0.627 44 K N 0.125 120.452 120.400 -0.122 0.000 2.401 44 K HA 0.615 4.932 4.320 -0.005 0.000 0.278 44 K C 0.367 176.906 176.600 -0.103 0.000 1.018 44 K CA 0.456 56.688 56.287 -0.091 0.000 0.981 44 K CB 1.393 33.858 32.500 -0.058 0.000 0.933 44 K HN 0.834 nan 8.250 nan 0.000 0.477 45 S N 0.349 116.002 115.700 -0.079 0.000 2.656 45 S HA 0.065 4.532 4.470 -0.005 0.000 0.265 45 S C 0.882 175.478 174.600 -0.007 0.000 1.110 45 S CA -0.392 57.767 58.200 -0.069 0.000 0.821 45 S CB 0.566 63.659 63.200 -0.178 0.000 1.099 45 S HN 0.369 nan 8.310 nan 0.000 0.471 46 V N 1.061 120.992 119.914 0.030 0.000 2.278 46 V HA -0.153 3.964 4.120 -0.005 0.000 0.251 46 V C 2.143 178.284 176.094 0.079 0.000 1.062 46 V CA 2.667 64.999 62.300 0.054 0.000 1.038 46 V CB -2.247 29.602 31.823 0.044 0.000 0.646 46 V HN 1.052 nan 8.190 nan 0.000 0.447 47 T N -3.135 111.471 114.554 0.086 0.000 3.107 47 T HA 0.163 4.511 4.350 -0.005 0.000 0.249 47 T C 0.856 175.657 174.700 0.169 0.000 1.096 47 T CA 0.625 62.858 62.100 0.222 0.000 1.012 47 T CB -0.339 68.740 68.868 0.352 0.000 0.977 47 T HN 0.461 nan 8.240 nan 0.000 0.527 48 N N 1.772 120.497 118.700 0.043 0.000 2.723 48 N HA 0.287 5.025 4.740 -0.005 0.000 0.290 48 N C -2.186 173.323 175.510 -0.003 0.000 1.882 48 N CA -2.246 50.794 53.050 -0.017 0.000 0.851 48 N CB 1.375 39.794 38.487 -0.113 0.000 1.234 48 N HN 0.040 nan 8.380 nan 0.000 0.491 49 P HA -0.101 nan 4.420 nan 0.000 0.218 49 P C 0.657 177.964 177.300 0.012 0.000 1.148 49 P CA 1.219 64.343 63.100 0.040 0.000 0.822 49 P CB 0.298 32.045 31.700 0.078 0.000 0.784 50 D N -1.159 119.245 120.400 0.006 0.000 2.350 50 D HA 0.032 4.669 4.640 -0.005 0.000 0.213 50 D C 1.508 177.791 176.300 -0.029 0.000 1.031 50 D CA 0.790 54.786 54.000 -0.008 0.000 0.861 50 D CB -0.780 40.019 40.800 -0.002 0.000 0.926 50 D HN 0.238 nan 8.370 nan 0.000 0.520 51 G N 0.277 109.050 108.800 -0.046 0.000 2.184 51 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.264 51 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.264 51 G C 0.869 175.724 174.900 -0.075 0.000 0.975 51 G CA 0.812 45.870 45.100 -0.070 0.000 0.642 51 G HN 0.691 nan 8.290 nan 0.000 0.536 52 S N -0.687 114.976 115.700 -0.061 0.000 2.701 52 S HA 0.601 5.068 4.470 -0.005 0.000 0.242 52 S C 1.141 175.701 174.600 -0.066 0.000 1.025 52 S CA 0.762 58.925 58.200 -0.062 0.000 1.016 52 S CB 1.249 64.422 63.200 -0.045 0.000 0.977 52 S HN 2.410 nan 8.310 nan 0.000 0.546 53 G N 1.480 110.236 108.800 -0.072 0.000 2.619 53 G HA2 -0.031 3.927 3.960 -0.005 0.000 0.686 53 G HA3 -0.031 3.927 3.960 -0.005 0.000 0.686 53 G C -0.880 173.982 174.900 -0.063 0.000 1.256 53 G CA -0.992 44.056 45.100 -0.086 0.000 0.826 53 G HN 0.404 nan 8.290 nan 0.000 0.619 54 I N 0.862 121.380 120.570 -0.087 0.000 2.379 54 I HA 0.312 4.479 4.170 -0.005 0.000 0.290 54 I C 0.653 176.739 176.117 -0.051 0.000 1.063 54 I CA 0.118 61.384 61.300 -0.057 0.000 1.351 54 I CB 0.919 38.858 38.000 -0.102 0.000 1.410 54 I HN 0.287 nan 8.210 nan 0.000 0.505 55 K N 5.505 125.892 120.400 -0.022 0.000 2.425 55 K HA 0.671 4.988 4.320 -0.005 0.000 0.259 55 K C -0.011 176.580 176.600 -0.015 0.000 0.978 55 K CA -0.493 55.778 56.287 -0.026 0.000 0.883 55 K CB 1.788 34.276 32.500 -0.020 0.000 1.110 55 K HN 0.880 nan 8.250 nan 0.000 0.436 56 G N 1.978 110.761 108.800 -0.028 0.000 2.663 56 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.686 56 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.686 56 G C 0.181 175.069 174.900 -0.020 0.000 1.246 56 G CA -0.824 44.262 45.100 -0.023 0.000 0.795 56 G HN 0.570 nan 8.290 nan 0.000 0.627 57 K N 0.045 120.431 120.400 -0.025 0.000 2.097 57 K HA -0.078 4.239 4.320 -0.005 0.000 0.205 57 K C 2.232 178.843 176.600 0.019 0.000 1.050 57 K CA 1.606 57.879 56.287 -0.024 0.000 0.938 57 K CB -0.086 32.393 32.500 -0.034 0.000 0.718 57 K HN 0.523 nan 8.250 nan 0.000 0.442 58 E N 0.798 121.014 120.200 0.027 0.000 2.070 58 E HA -0.195 4.152 4.350 -0.005 0.000 0.197 58 E C 1.944 178.596 176.600 0.087 0.000 1.004 58 E CA 1.546 57.976 56.400 0.050 0.000 0.805 58 E CB -0.244 29.480 29.700 0.039 0.000 0.744 58 E HN 0.324 nan 8.360 nan 0.000 0.451 59 A N 0.553 123.424 122.820 0.084 0.000 1.930 59 A HA -0.042 4.276 4.320 -0.005 0.000 0.215 59 A C 2.601 180.306 177.584 0.201 0.000 1.176 59 A CA 0.924 53.034 52.037 0.123 0.000 0.632 59 A CB -0.416 18.634 19.000 0.083 0.000 0.819 59 A HN 0.125 nan 8.150 nan 0.000 0.445 60 V N 0.195 120.202 119.914 0.154 0.000 2.287 60 V HA -0.217 3.900 4.120 -0.005 0.000 0.248 60 V C 2.822 179.171 176.094 0.425 0.000 1.053 60 V CA 2.051 64.490 62.300 0.232 0.000 1.027 60 V CB -1.460 30.342 31.823 -0.034 0.000 0.646 60 V HN 0.588 nan 8.190 nan 0.000 0.447 61 G N -0.493 108.470 108.800 0.273 0.000 2.440 61 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.218 61 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.218 61 G C 1.769 176.876 174.900 0.345 0.000 1.154 61 G CA 1.102 46.377 45.100 0.291 0.000 0.767 61 G HN 0.621 nan 8.290 nan 0.000 0.552 62 A N 0.366 123.350 122.820 0.274 0.000 1.902 62 A HA 0.071 4.389 4.320 -0.005 0.000 0.217 62 A C 2.161 179.911 177.584 0.276 0.000 1.181 62 A CA 1.547 53.721 52.037 0.228 0.000 0.623 62 A CB -0.601 18.501 19.000 0.170 0.000 0.818 62 A HN 0.380 nan 8.150 nan 0.000 0.443 63 F N -0.299 119.801 119.950 0.249 0.000 2.087 63 F HA -0.258 4.266 4.527 -0.004 0.000 0.299 63 F C 1.965 177.975 175.800 0.349 0.000 1.100 63 F CA 2.217 60.413 58.000 0.327 0.000 1.226 63 F CB -0.563 38.682 39.000 0.407 0.000 0.983 63 F HN 0.323 nan 8.300 nan 0.000 0.479 64 F N 1.195 121.372 119.950 0.377 0.000 2.095 64 F HA -0.270 4.254 4.527 -0.005 0.000 0.298 64 F C 2.265 178.086 175.800 0.035 0.000 1.104 64 F CA 2.155 60.270 58.000 0.193 0.000 1.232 64 F CB -0.589 38.624 39.000 0.356 0.000 0.987 64 F HN -0.048 nan 8.300 nan 0.000 0.475 65 D N -0.430 120.200 120.400 0.384 0.000 2.097 65 D HA -0.154 4.483 4.640 -0.005 0.000 0.195 65 D C 2.275 178.556 176.300 -0.031 0.000 0.989 65 D CA 2.076 56.204 54.000 0.213 0.000 0.827 65 D CB -0.750 40.160 40.800 0.184 0.000 0.966 65 D HN 0.304 nan 8.370 nan 0.000 0.456 66 T N -0.428 114.032 114.554 -0.158 0.000 2.942 66 T HA -0.058 4.289 4.350 -0.005 0.000 0.265 66 T C 1.214 175.576 174.700 -0.563 0.000 1.062 66 T CA 0.866 62.728 62.100 -0.395 0.000 1.139 66 T CB 0.128 68.657 68.868 -0.565 0.000 0.883 66 T HN 0.281 nan 8.240 nan 0.000 0.468 67 H N -1.335 117.570 119.070 -0.275 0.000 3.440 67 H HA 0.443 4.997 4.556 -0.004 0.000 0.259 67 H C 1.589 176.791 175.328 -0.211 0.000 1.120 67 H CA -0.031 55.864 56.048 -0.254 0.000 1.191 67 H CB 0.908 30.289 29.762 -0.635 0.000 1.537 67 H HN 0.316 nan 8.280 nan 0.000 0.547 68 I N -0.330 120.031 120.570 -0.348 0.000 3.565 68 I HA 0.121 4.289 4.170 -0.005 0.000 0.287 68 I C 2.477 178.304 176.117 -0.483 0.000 1.193 68 I CA 0.670 61.645 61.300 -0.541 0.000 1.402 68 I CB 0.078 37.499 38.000 -0.965 0.000 1.284 68 I HN 0.009 nan 8.210 nan 0.000 0.454 69 A N 1.383 123.859 122.820 -0.573 0.000 1.873 69 A HA -0.182 4.135 4.320 -0.005 0.000 0.218 69 A C 2.249 179.602 177.584 -0.385 0.000 1.193 69 A CA 2.254 54.068 52.037 -0.372 0.000 0.629 69 A CB -0.771 18.171 19.000 -0.098 0.000 0.826 69 A HN 0.415 nan 8.150 nan 0.000 0.447 70 A N -1.035 121.658 122.820 -0.213 0.000 2.259 70 A HA 0.155 4.473 4.320 -0.005 0.000 0.208 70 A C 0.759 178.137 177.584 -0.344 0.000 1.201 70 A CA 0.296 52.237 52.037 -0.160 0.000 0.824 70 A CB -0.508 18.529 19.000 0.062 0.000 0.838 70 A HN 0.438 nan 8.150 nan 0.000 0.485 71 N N 0.892 119.307 118.700 -0.474 0.000 2.437 71 N HA 0.190 4.928 4.740 -0.005 0.000 0.259 71 N C -0.737 174.588 175.510 -0.309 0.000 0.983 71 N CA -0.398 52.187 53.050 -0.776 0.000 0.937 71 N CB 0.428 38.444 38.487 -0.786 0.000 1.122 71 N HN 0.198 nan 8.380 nan 0.000 0.499 72 R N 3.505 123.813 120.500 -0.319 0.000 2.441 72 R HA 0.217 4.554 4.340 -0.005 0.000 0.300 72 R C -0.251 175.967 176.300 -0.135 0.000 1.284 72 R CA -0.139 55.891 56.100 -0.116 0.000 1.069 72 R CB 0.315 30.573 30.300 -0.069 0.000 1.087 72 R HN 0.415 nan 8.270 nan 0.000 0.519 73 L N 2.167 123.305 121.223 -0.143 0.000 2.325 73 L HA 0.395 4.732 4.340 -0.005 0.000 0.279 73 L C -0.358 176.452 176.870 -0.099 0.000 1.054 73 L CA -0.117 54.630 54.840 -0.154 0.000 0.804 73 L CB 2.000 43.923 42.059 -0.226 0.000 1.200 73 L HN 0.499 nan 8.230 nan 0.000 0.436 74 T N 3.238 117.764 114.554 -0.046 0.000 2.848 74 T HA 0.470 4.817 4.350 -0.005 0.000 0.285 74 T C -0.655 173.979 174.700 -0.110 0.000 0.995 74 T CA -0.356 61.706 62.100 -0.064 0.000 0.970 74 T CB 2.041 70.884 68.868 -0.041 0.000 0.976 74 T HN 0.238 nan 8.240 nan 0.000 0.441 75 V N 3.505 123.322 119.914 -0.161 0.000 2.448 75 V HA 0.585 4.703 4.120 -0.005 0.000 0.295 75 V C -0.044 175.869 176.094 -0.301 0.000 1.025 75 V CA -0.691 61.446 62.300 -0.272 0.000 0.859 75 V CB 1.879 33.510 31.823 -0.321 0.000 0.988 75 V HN 1.012 nan 8.190 nan 0.000 0.431 76 T N 3.108 117.460 114.554 -0.336 0.000 2.809 76 T HA 0.227 4.574 4.350 -0.005 0.000 0.284 76 T C -0.406 174.048 174.700 -0.410 0.000 0.992 76 T CA -0.300 61.619 62.100 -0.303 0.000 0.957 76 T CB 1.209 69.965 68.868 -0.186 0.000 0.942 76 T HN 0.761 nan 8.240 nan 0.000 0.439 77 C N 4.164 123.182 119.300 -0.470 0.000 2.322 77 C HA 0.301 4.758 4.460 -0.005 0.000 0.343 77 C C 1.767 176.656 174.990 -0.168 0.000 1.190 77 C CA -0.272 58.478 59.018 -0.448 0.000 1.704 77 C CB -1.289 26.091 27.740 -0.600 0.000 2.293 77 C HN 1.125 nan 8.230 nan 0.000 0.523 78 E N 2.486 122.635 120.200 -0.085 0.000 2.086 78 E HA 0.045 4.392 4.350 -0.005 0.000 0.190 78 E C 0.431 177.038 176.600 0.012 0.000 0.975 78 E CA 0.779 57.167 56.400 -0.020 0.000 0.813 78 E CB 0.320 30.030 29.700 0.017 0.000 0.768 78 E HN 0.856 nan 8.360 nan 0.000 0.457 79 E N -0.606 119.634 120.200 0.066 0.000 2.352 79 E HA 0.238 4.585 4.350 -0.005 0.000 0.280 79 E C -1.720 174.905 176.600 0.042 0.000 0.930 79 E CA -0.458 55.929 56.400 -0.022 0.000 0.765 79 E CB 2.181 31.833 29.700 -0.080 0.000 1.219 79 E HN -0.117 nan 8.360 nan 0.000 0.434 80 T N 3.117 117.605 114.554 -0.110 0.000 2.797 80 T HA 0.490 4.837 4.350 -0.005 0.000 0.279 80 T C -1.074 173.427 174.700 -0.332 0.000 0.991 80 T CA -0.353 61.751 62.100 0.005 0.000 0.979 80 T CB 0.231 69.218 68.868 0.198 0.000 0.943 80 T HN 0.241 nan 8.240 nan 0.000 0.444 81 F N 4.571 124.489 119.950 -0.052 0.000 2.359 81 F HA 0.363 4.890 4.527 0.000 0.000 0.369 81 F C -2.110 173.654 175.800 -0.061 0.000 1.084 81 F CA -2.409 55.569 58.000 -0.036 0.000 1.096 81 F CB 1.110 40.100 39.000 -0.018 0.000 1.335 81 F HN 0.293 nan 8.300 nan 0.000 0.457 82 P HA 0.178 nan 4.420 nan 0.000 0.272 82 P C -0.135 177.211 177.300 0.077 0.000 1.223 82 P CA -0.269 62.862 63.100 0.052 0.000 0.784 82 P CB 1.136 32.854 31.700 0.030 0.000 0.923 83 S N -0.023 115.712 115.700 0.059 0.000 2.647 83 S HA 0.293 4.760 4.470 -0.005 0.000 0.284 83 S C 0.814 175.438 174.600 0.039 0.000 1.134 83 S CA -0.392 57.839 58.200 0.051 0.000 1.027 83 S CB -0.062 63.166 63.200 0.047 0.000 1.180 83 S HN 0.297 nan 8.310 nan 0.000 0.521 84 S N 0.455 116.174 115.700 0.032 0.000 2.577 84 S HA 0.279 4.746 4.470 -0.005 0.000 0.219 84 S C 0.484 175.098 174.600 0.023 0.000 0.962 84 S CA -0.236 57.979 58.200 0.025 0.000 0.921 84 S CB -0.191 63.022 63.200 0.021 0.000 0.789 84 S HN 0.714 nan 8.310 nan 0.000 0.497 85 S N 2.728 118.444 115.700 0.027 0.000 2.451 85 S HA 0.389 4.856 4.470 -0.005 0.000 0.301 85 S C -2.049 172.567 174.600 0.028 0.000 1.116 85 S CA -1.742 56.473 58.200 0.026 0.000 1.093 85 S CB 1.369 64.586 63.200 0.028 0.000 1.017 85 S HN 0.003 nan 8.310 nan 0.000 0.482 86 P HA 0.091 nan 4.420 nan 0.000 0.242 86 P C -0.106 177.210 177.300 0.026 0.000 1.197 86 P CA 0.608 63.721 63.100 0.021 0.000 0.765 86 P CB 0.109 31.817 31.700 0.014 0.000 0.936 87 D N -0.299 120.120 120.400 0.033 0.000 2.369 87 D HA 0.110 4.748 4.640 -0.005 0.000 0.211 87 D C 0.329 176.667 176.300 0.064 0.000 1.077 87 D CA 0.376 54.401 54.000 0.041 0.000 0.842 87 D CB 0.778 41.598 40.800 0.033 0.000 0.947 87 D HN 0.342 nan 8.370 nan 0.000 0.509 88 E N 0.722 120.962 120.200 0.067 0.000 2.256 88 E HA 0.575 4.922 4.350 -0.005 0.000 0.268 88 E C -0.781 175.874 176.600 0.093 0.000 0.877 88 E CA -0.510 55.946 56.400 0.093 0.000 0.757 88 E CB 3.100 32.845 29.700 0.076 0.000 1.183 88 E HN -0.019 nan 8.360 nan 0.000 0.418 89 I N 0.991 121.640 120.570 0.132 0.000 3.006 89 I HA 0.695 4.862 4.170 -0.005 0.000 0.306 89 I C -1.808 174.380 176.117 0.118 0.000 1.250 89 I CA -0.630 60.718 61.300 0.079 0.000 0.996 89 I CB 1.936 39.953 38.000 0.029 0.000 1.261 89 I HN 0.680 nan 8.210 nan 0.000 0.442 90 A N 4.876 127.702 122.820 0.009 0.000 2.435 90 A HA 0.837 5.155 4.320 -0.005 0.000 0.304 90 A C -1.598 175.997 177.584 0.019 0.000 1.064 90 A CA -0.403 51.708 52.037 0.123 0.000 0.727 90 A CB 1.374 20.448 19.000 0.124 0.000 1.284 90 A HN 0.805 nan 8.150 nan 0.000 0.415 91 H N 0.598 119.979 119.070 0.518 0.000 2.895 91 H HA 0.455 5.008 4.556 -0.005 0.000 0.373 91 H C -1.222 174.389 175.328 0.471 0.000 1.174 91 H CA -0.491 55.856 56.048 0.499 0.000 1.144 91 H CB 1.777 31.825 29.762 0.477 0.000 1.793 91 H HN 0.535 nan 8.280 nan 0.000 0.551 92 I N 3.275 124.159 120.570 0.522 0.000 2.315 92 I HA 0.198 4.366 4.170 -0.005 0.000 0.291 92 I C -0.241 176.029 176.117 0.255 0.000 1.006 92 I CA -0.164 61.366 61.300 0.384 0.000 1.265 92 I CB 0.674 38.855 38.000 0.302 0.000 1.387 92 I HN 0.088 nan 8.210 nan 0.000 0.475 93 L N 6.674 128.056 121.223 0.265 0.000 2.354 93 L HA 0.649 4.986 4.340 -0.005 0.000 0.269 93 L C -0.730 176.138 176.870 -0.002 0.000 1.005 93 L CA -1.112 53.697 54.840 -0.053 0.000 0.819 93 L CB 2.338 44.154 42.059 -0.405 0.000 1.311 93 L HN 0.198 nan 8.230 nan 0.000 0.423 94 V N 3.455 123.292 119.914 -0.129 0.000 2.417 94 V HA 0.407 4.524 4.120 -0.005 0.000 0.291 94 V C -0.487 175.503 176.094 -0.174 0.000 1.024 94 V CA -0.540 61.697 62.300 -0.105 0.000 0.861 94 V CB 1.866 33.638 31.823 -0.085 0.000 0.985 94 V HN 0.330 nan 8.190 nan 0.000 0.436 95 L N 4.812 125.930 121.223 -0.174 0.000 2.305 95 L HA 0.493 4.830 4.340 -0.005 0.000 0.284 95 L C -0.135 176.671 176.870 -0.107 0.000 1.013 95 L CA -0.315 54.415 54.840 -0.184 0.000 0.819 95 L CB 1.024 42.935 42.059 -0.245 0.000 1.227 95 L HN 0.649 nan 8.230 nan 0.000 0.417 96 H N 2.900 121.874 119.070 -0.159 0.000 2.551 96 H HA 0.562 5.115 4.556 -0.005 0.000 0.321 96 H C -1.089 174.177 175.328 -0.102 0.000 1.028 96 H CA -0.170 55.807 56.048 -0.118 0.000 1.215 96 H CB 1.308 31.005 29.762 -0.107 0.000 1.414 96 H HN 0.611 nan 8.280 nan 0.000 0.480 97 S N 3.887 119.340 115.700 -0.411 0.000 2.578 97 S HA 0.328 4.795 4.470 -0.005 0.000 0.301 97 S C -0.472 173.920 174.600 -0.348 0.000 1.091 97 S CA -0.859 57.166 58.200 -0.291 0.000 1.032 97 S CB 2.351 65.550 63.200 -0.002 0.000 1.064 97 S HN 0.747 nan 8.310 nan 0.000 0.508 98 E N 0.884 120.891 120.200 -0.321 0.000 2.291 98 E HA 0.545 4.892 4.350 -0.005 0.000 0.276 98 E C -1.873 174.575 176.600 -0.252 0.000 0.896 98 E CA -0.355 55.954 56.400 -0.152 0.000 0.774 98 E CB 0.921 30.562 29.700 -0.099 0.000 1.227 98 E HN 0.449 nan 8.360 nan 0.000 0.413 99 F N 1.673 121.662 119.950 0.064 0.000 2.611 99 F HA 0.217 4.741 4.527 -0.005 0.000 0.324 99 F C -0.358 175.535 175.800 0.154 0.000 1.061 99 F CA -0.899 57.153 58.000 0.088 0.000 0.954 99 F CB 1.238 40.293 39.000 0.092 0.000 1.301 99 F HN 0.428 nan 8.300 nan 0.000 0.482 100 D N 0.918 121.512 120.400 0.323 0.000 7.621 100 D HA -0.154 4.484 4.640 -0.005 0.000 0.167 100 D C 1.189 177.542 176.300 0.088 0.000 1.247 100 D CA 1.263 55.382 54.000 0.199 0.000 0.865 100 D CB -1.036 39.898 40.800 0.225 0.000 1.601 100 D HN 0.959 nan 8.370 nan 0.000 0.904 101 G N 2.146 110.960 108.800 0.024 0.000 4.861 101 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.226 101 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.226 101 G C 1.143 175.993 174.900 -0.083 0.000 1.350 101 G CA 0.993 46.068 45.100 -0.041 0.000 1.018 101 G HN 1.220 nan 8.290 nan 0.000 0.712 102 G N -0.431 108.236 108.800 -0.222 0.000 2.762 102 G HA2 0.433 4.391 3.960 -0.005 0.000 0.209 102 G HA3 0.433 4.391 3.960 -0.005 0.000 0.209 102 G C 0.386 175.131 174.900 -0.258 0.000 1.134 102 G CA 0.333 45.239 45.100 -0.323 0.000 0.781 102 G HN 0.434 nan 8.290 nan 0.000 0.528 103 F N 3.381 123.380 119.950 0.082 0.000 2.566 103 F HA 0.326 4.850 4.527 -0.005 0.000 0.349 103 F C 1.016 176.898 175.800 0.137 0.000 1.245 103 F CA -0.888 57.174 58.000 0.103 0.000 1.169 103 F CB -0.110 38.947 39.000 0.095 0.000 1.470 103 F HN -0.127 nan 8.300 nan 0.000 0.634 104 T N -0.815 113.876 114.554 0.229 0.000 2.907 104 T HA 0.768 5.115 4.350 -0.005 0.000 0.284 104 T C 0.026 174.819 174.700 0.154 0.000 1.004 104 T CA -0.713 61.444 62.100 0.094 0.000 1.063 104 T CB 1.862 70.751 68.868 0.035 0.000 0.992 104 T HN 0.461 nan 8.240 nan 0.000 0.483 105 S N 0.421 116.114 115.700 -0.011 0.000 2.607 105 S HA 0.753 5.220 4.470 -0.005 0.000 0.273 105 S C -1.641 172.841 174.600 -0.198 0.000 1.148 105 S CA -0.861 57.321 58.200 -0.029 0.000 0.833 105 S CB 2.435 65.726 63.200 0.151 0.000 1.130 105 S HN 1.052 nan 8.310 nan 0.000 0.470 106 E N 0.604 120.649 120.200 -0.259 0.000 2.388 106 E HA 0.556 4.903 4.350 -0.005 0.000 0.289 106 E C -2.233 174.212 176.600 -0.258 0.000 0.944 106 E CA -0.583 55.704 56.400 -0.189 0.000 0.792 106 E CB 2.048 31.715 29.700 -0.054 0.000 1.239 106 E HN 0.806 nan 8.360 nan 0.000 0.412 107 V N 4.202 123.961 119.914 -0.258 0.000 2.971 107 V HA 0.693 4.810 4.120 -0.005 0.000 0.309 107 V C -1.274 174.720 176.094 -0.167 0.000 1.130 107 V CA -0.720 61.416 62.300 -0.273 0.000 0.964 107 V CB 2.095 33.599 31.823 -0.531 0.000 1.029 107 V HN 0.726 nan 8.190 nan 0.000 0.427 108 R N 3.351 123.814 120.500 -0.063 0.000 2.534 108 R HA 0.823 5.160 4.340 -0.005 0.000 0.301 108 R C -0.450 175.925 176.300 0.124 0.000 0.961 108 R CA 0.212 56.339 56.100 0.045 0.000 0.871 108 R CB 1.876 32.195 30.300 0.031 0.000 1.170 108 R HN 1.052 nan 8.270 nan 0.000 0.446 109 G N 1.482 110.440 108.800 0.264 0.000 2.663 109 G HA2 0.395 4.352 3.960 -0.005 0.000 0.299 109 G HA3 0.395 4.352 3.960 -0.005 0.000 0.299 109 G C -1.665 173.326 174.900 0.152 0.000 1.372 109 G CA -0.520 44.668 45.100 0.147 0.000 0.781 109 G HN 0.398 nan 8.290 nan 0.000 0.491 110 V N 0.312 120.227 119.914 0.001 0.000 2.465 110 V HA 0.609 4.726 4.120 -0.005 0.000 0.279 110 V C -0.982 175.103 176.094 -0.014 0.000 1.045 110 V CA -0.159 62.197 62.300 0.094 0.000 0.938 110 V CB 0.764 32.560 31.823 -0.044 0.000 0.986 110 V HN 0.460 nan 8.190 nan 0.000 0.467 111 F N 2.414 122.598 119.950 0.390 0.000 2.518 111 F HA 0.531 5.058 4.527 0.000 0.000 0.323 111 F C 0.447 176.516 175.800 0.447 0.000 1.129 111 F CA -0.656 57.592 58.000 0.413 0.000 0.920 111 F CB 2.209 41.483 39.000 0.456 0.000 1.160 111 F HN 0.484 nan 8.300 nan 0.000 0.440 112 T N -0.232 114.581 114.554 0.432 0.000 2.824 112 T HA 0.635 4.983 4.350 -0.005 0.000 0.280 112 T C -1.119 173.731 174.700 0.250 0.000 0.995 112 T CA -0.632 61.691 62.100 0.371 0.000 1.009 112 T CB 0.869 69.899 68.868 0.271 0.000 0.955 112 T HN 0.430 nan 8.240 nan 0.000 0.452 113 Y N 0.961 121.418 120.300 0.261 0.000 2.409 113 Y HA 0.619 5.167 4.550 -0.004 0.000 0.343 113 Y C 0.576 176.551 175.900 0.126 0.000 0.973 113 Y CA -1.269 56.952 58.100 0.202 0.000 1.064 113 Y CB 2.130 40.724 38.460 0.222 0.000 1.207 113 Y HN 0.589 nan 8.280 nan 0.000 0.452 114 R N 2.912 123.540 120.500 0.212 0.000 2.534 114 R HA 0.737 5.075 4.340 -0.005 0.000 0.301 114 R C -1.601 174.762 176.300 0.106 0.000 0.961 114 R CA -0.793 55.387 56.100 0.133 0.000 0.871 114 R CB 1.630 31.981 30.300 0.084 0.000 1.170 114 R HN 0.633 nan 8.270 nan 0.000 0.446 115 V N 1.435 121.397 119.914 0.081 0.000 2.919 115 V HA 0.580 4.698 4.120 -0.005 0.000 0.316 115 V C -0.344 175.768 176.094 0.031 0.000 1.077 115 V CA -1.080 61.251 62.300 0.052 0.000 0.977 115 V CB 1.765 33.613 31.823 0.043 0.000 1.039 115 V HN 0.961 nan 8.190 nan 0.000 0.441 116 N N 2.312 121.022 118.700 0.016 0.000 2.374 116 N HA 0.302 5.039 4.740 -0.005 0.000 0.284 116 N C 0.454 175.968 175.510 0.007 0.000 1.280 116 N CA -0.418 52.638 53.050 0.009 0.000 0.963 116 N CB 0.041 38.529 38.487 0.001 0.000 1.141 116 N HN 0.704 nan 8.380 nan 0.000 0.565 117 K N -1.388 119.014 120.400 0.004 0.000 2.439 117 K HA 0.086 4.403 4.320 -0.005 0.000 0.197 117 K C 0.884 177.484 176.600 -0.001 0.000 1.041 117 K CA 0.903 57.191 56.287 0.002 0.000 0.970 117 K CB -0.095 32.406 32.500 0.002 0.000 0.773 117 K HN 0.602 nan 8.250 nan 0.000 0.479 118 A N 0.910 123.729 122.820 -0.003 0.000 2.275 118 A HA 0.269 4.586 4.320 -0.005 0.000 0.212 118 A C 1.350 178.930 177.584 -0.008 0.000 1.201 118 A CA 0.536 52.569 52.037 -0.006 0.000 0.843 118 A CB -0.191 18.804 19.000 -0.009 0.000 0.873 118 A HN 0.362 nan 8.150 nan 0.000 0.492 119 G N -0.800 107.997 108.800 -0.004 0.000 2.160 119 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.251 119 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.251 119 G C 0.005 174.901 174.900 -0.007 0.000 1.008 119 G CA 0.446 45.543 45.100 -0.005 0.000 0.724 119 G HN 0.459 nan 8.290 nan 0.000 0.514 120 L N 0.143 121.362 121.223 -0.008 0.000 2.334 120 L HA 0.548 4.886 4.340 -0.005 0.000 0.277 120 L C 1.157 178.024 176.870 -0.006 0.000 1.075 120 L CA -1.153 53.677 54.840 -0.016 0.000 0.804 120 L CB 1.289 43.332 42.059 -0.027 0.000 1.174 120 L HN 0.033 nan 8.230 nan 0.000 0.438 121 I N 1.815 122.379 120.570 -0.010 0.000 2.517 121 I HA -0.050 4.117 4.170 -0.005 0.000 0.285 121 I C 1.388 177.500 176.117 -0.010 0.000 1.106 121 I CA 0.229 61.541 61.300 0.019 0.000 1.402 121 I CB 1.132 39.154 38.000 0.036 0.000 1.399 121 I HN 0.787 nan 8.210 nan 0.000 0.535 122 T N 1.576 116.134 114.554 0.007 0.000 3.051 122 T HA 0.169 4.517 4.350 -0.005 0.000 0.255 122 T C 0.661 175.349 174.700 -0.019 0.000 1.085 122 T CA 0.137 62.230 62.100 -0.011 0.000 1.109 122 T CB 0.121 68.988 68.868 -0.001 0.000 0.921 122 T HN 0.539 nan 8.240 nan 0.000 0.488 123 N N 0.667 119.364 118.700 -0.004 0.000 2.455 123 N HA 0.413 5.151 4.740 -0.005 0.000 0.285 123 N C -1.816 173.668 175.510 -0.043 0.000 1.080 123 N CA -0.264 52.772 53.050 -0.023 0.000 0.932 123 N CB 2.234 40.719 38.487 -0.002 0.000 1.610 123 N HN 0.228 nan 8.380 nan 0.000 0.493 124 M N 2.439 121.978 119.600 -0.102 0.000 2.151 124 M HA 0.418 4.896 4.480 -0.005 0.000 0.290 124 M C -0.830 175.401 176.300 -0.115 0.000 0.965 124 M CA -0.424 54.745 55.300 -0.217 0.000 0.930 124 M CB 2.239 34.697 32.600 -0.237 0.000 1.560 124 M HN 0.158 nan 8.290 nan 0.000 0.438 125 R N 1.354 121.809 120.500 -0.076 0.000 2.621 125 R HA 0.791 5.128 4.340 -0.005 0.000 0.292 125 R C -0.225 176.026 176.300 -0.081 0.000 0.969 125 R CA -0.963 55.072 56.100 -0.107 0.000 0.887 125 R CB 2.202 32.410 30.300 -0.154 0.000 1.180 125 R HN 0.801 nan 8.270 nan 0.000 0.450 126 G N 1.598 110.266 108.800 -0.221 0.000 2.461 126 G HA2 0.440 4.397 3.960 -0.005 0.000 0.323 126 G HA3 0.440 4.397 3.960 -0.005 0.000 0.323 126 G C -1.251 173.337 174.900 -0.519 0.000 1.229 126 G CA -0.448 44.439 45.100 -0.354 0.000 0.941 126 G HN 0.495 nan 8.290 nan 0.000 0.477 127 Y N 3.362 123.442 120.300 -0.366 0.000 2.841 127 Y HA 0.415 4.959 4.550 -0.010 0.000 0.329 127 Y C 0.062 175.916 175.900 -0.077 0.000 1.062 127 Y CA -0.679 57.289 58.100 -0.221 0.000 1.281 127 Y CB 0.332 38.701 38.460 -0.152 0.000 1.147 127 Y HN 0.640 nan 8.280 nan 0.000 0.521 128 W N 2.110 123.338 121.300 -0.119 0.000 3.066 128 W HA 0.541 5.200 4.660 -0.002 0.000 0.330 128 W C -1.879 174.619 176.519 -0.035 0.000 1.253 128 W CA -1.158 56.151 57.345 -0.060 0.000 1.187 128 W CB 1.263 30.693 29.460 -0.050 0.000 1.434 128 W HN 0.421 nan 8.180 nan 0.000 0.572 129 N N -0.493 118.352 118.700 0.243 0.000 2.571 129 N HA 0.453 5.190 4.740 -0.005 0.000 0.273 129 N C -0.130 175.599 175.510 0.364 0.000 1.340 129 N CA -0.909 52.209 53.050 0.114 0.000 0.789 129 N CB 1.635 40.123 38.487 0.001 0.000 1.514 129 N HN 0.272 nan 8.380 nan 0.000 0.499 130 L N -0.233 121.152 121.223 0.270 0.000 2.189 130 L HA -0.120 4.217 4.340 -0.005 0.000 0.214 130 L C 0.868 177.877 176.870 0.232 0.000 1.097 130 L CA 1.510 56.535 54.840 0.309 0.000 0.764 130 L CB -0.437 41.769 42.059 0.244 0.000 0.900 130 L HN 0.632 nan 8.230 nan 0.000 0.436 131 D N -1.139 119.361 120.400 0.167 0.000 2.312 131 D HA -0.108 4.529 4.640 -0.005 0.000 0.211 131 D C 2.107 178.471 176.300 0.107 0.000 0.964 131 D CA 1.008 55.084 54.000 0.127 0.000 0.877 131 D CB 0.057 40.911 40.800 0.089 0.000 0.924 131 D HN 0.374 nan 8.370 nan 0.000 0.515 132 M N -0.660 119.017 119.600 0.130 0.000 2.514 132 M HA 0.108 4.585 4.480 -0.005 0.000 0.258 132 M C 0.746 177.047 176.300 0.003 0.000 1.119 132 M CA 0.319 55.672 55.300 0.088 0.000 1.111 132 M CB 0.330 33.014 32.600 0.140 0.000 1.390 132 M HN -0.140 nan 8.290 nan 0.000 0.475 133 M N 0.502 120.079 119.600 -0.039 0.000 2.228 133 M HA 0.207 4.685 4.480 -0.005 0.000 0.326 133 M C 0.463 176.464 176.300 -0.498 0.000 1.122 133 M CA 0.086 55.210 55.300 -0.293 0.000 1.161 133 M CB 0.756 33.123 32.600 -0.387 0.000 1.437 133 M HN 0.140 nan 8.290 nan 0.000 0.465 134 T N -1.209 112.948 114.554 -0.662 0.000 2.887 134 T HA 0.817 5.164 4.350 -0.005 0.000 0.292 134 T C -0.981 173.223 174.700 -0.826 0.000 1.087 134 T CA -0.773 60.968 62.100 -0.598 0.000 1.009 134 T CB 1.480 70.230 68.868 -0.198 0.000 1.203 134 T HN 0.414 nan 8.240 nan 0.000 0.518 135 F N -0.956 119.018 119.950 0.039 0.000 2.613 135 F HA 0.684 5.207 4.527 -0.005 0.000 0.314 135 F C 1.364 177.195 175.800 0.053 0.000 1.075 135 F CA -0.362 57.666 58.000 0.048 0.000 0.945 135 F CB 1.629 40.662 39.000 0.056 0.000 1.310 135 F HN 1.031 nan 8.300 nan 0.000 0.467 136 G N 1.240 110.197 108.800 0.261 0.000 2.200 136 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.267 136 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.267 136 G C -0.289 174.677 174.900 0.111 0.000 0.993 136 G CA 0.740 45.933 45.100 0.154 0.000 0.701 136 G HN 0.741 nan 8.290 nan 0.000 0.524 137 N N 0.000 118.764 118.700 0.107 0.000 1.763 137 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 137 N CA 0.000 53.096 53.050 0.076 0.000 0.885 137 N CB 0.000 38.509 38.487 0.037 0.000 1.341 137 N HN 0.000 nan 8.380 nan 0.000 0.667