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 1s5y_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N 3.085 124.330 121.223 0.037 0.000 2.349 2 L HA 0.579 4.908 4.340 -0.019 0.000 0.275 2 L C 1.134 178.021 176.870 0.028 0.000 1.115 2 L CA -0.423 54.444 54.840 0.046 0.000 0.820 2 L CB 1.156 43.260 42.059 0.075 0.000 1.135 2 L HN 0.951 nan 8.230 nan 0.000 0.445 3 S N 0.296 116.009 115.700 0.023 0.000 2.671 3 S HA 0.209 4.667 4.470 -0.019 0.000 0.272 3 S C 0.572 175.178 174.600 0.010 0.000 1.174 3 S CA -0.773 57.435 58.200 0.014 0.000 1.004 3 S CB 1.190 64.396 63.200 0.011 0.000 1.077 3 S HN 0.602 nan 8.310 nan 0.000 0.553 4 D N 0.326 120.729 120.400 0.006 0.000 2.178 4 D HA -0.076 4.553 4.640 -0.019 0.000 0.202 4 D C 1.724 178.023 176.300 -0.000 0.000 0.974 4 D CA 1.089 55.090 54.000 0.002 0.000 0.841 4 D CB -0.185 40.615 40.800 0.001 0.000 0.953 4 D HN 0.687 nan 8.370 nan 0.000 0.478 5 K N 0.743 121.144 120.400 0.002 0.000 2.097 5 K HA -0.131 4.178 4.320 -0.019 0.000 0.205 5 K C 1.286 177.887 176.600 0.002 0.000 1.050 5 K CA 1.161 57.449 56.287 0.001 0.000 0.938 5 K CB 0.253 32.754 32.500 0.002 0.000 0.718 5 K HN -0.090 nan 8.250 nan 0.000 0.442 6 D N 0.932 121.337 120.400 0.008 0.000 2.103 6 D HA -0.112 4.517 4.640 -0.019 0.000 0.199 6 D C 1.733 178.029 176.300 -0.007 0.000 0.978 6 D CA 1.165 55.174 54.000 0.015 0.000 0.829 6 D CB 0.011 40.833 40.800 0.037 0.000 0.981 6 D HN 0.233 nan 8.370 nan 0.000 0.464 7 K N 0.811 121.205 120.400 -0.010 0.000 2.063 7 K HA -0.085 4.224 4.320 -0.019 0.000 0.208 7 K C 2.113 178.684 176.600 -0.047 0.000 1.048 7 K CA 1.234 57.499 56.287 -0.036 0.000 0.928 7 K CB -0.060 32.429 32.500 -0.019 0.000 0.713 7 K HN 0.017 nan 8.250 nan 0.000 0.442 8 A N 1.292 124.096 122.820 -0.026 0.000 1.930 8 A HA -0.049 4.259 4.320 -0.019 0.000 0.217 8 A C 2.344 179.915 177.584 -0.022 0.000 1.175 8 A CA 1.601 53.626 52.037 -0.021 0.000 0.627 8 A CB -0.597 18.396 19.000 -0.011 0.000 0.815 8 A HN 0.321 nan 8.150 nan 0.000 0.443 9 A N -0.402 122.407 122.820 -0.019 0.000 1.877 9 A HA -0.036 4.273 4.320 -0.019 0.000 0.216 9 A C 2.203 179.774 177.584 -0.022 0.000 1.186 9 A CA 1.894 53.925 52.037 -0.011 0.000 0.620 9 A CB -0.949 18.052 19.000 0.002 0.000 0.822 9 A HN 0.408 nan 8.150 nan 0.000 0.443 10 V N -0.174 119.697 119.914 -0.071 0.000 2.427 10 V HA -0.239 3.870 4.120 -0.019 0.000 0.248 10 V C 2.614 178.655 176.094 -0.088 0.000 1.051 10 V CA 2.177 64.389 62.300 -0.147 0.000 1.048 10 V CB -0.837 30.744 31.823 -0.404 0.000 0.666 10 V HN 0.514 nan 8.190 nan 0.000 0.456 11 R N 0.226 120.685 120.500 -0.068 0.000 2.075 11 R HA -0.040 4.289 4.340 -0.019 0.000 0.232 11 R C 2.475 178.798 176.300 0.037 0.000 1.126 11 R CA 1.377 57.476 56.100 -0.001 0.000 0.963 11 R CB -0.590 29.700 30.300 -0.017 0.000 0.858 11 R HN 0.516 nan 8.270 nan 0.000 0.435 12 A N 1.226 124.051 122.820 0.008 0.000 1.902 12 A HA -0.168 4.141 4.320 -0.019 0.000 0.217 12 A C 2.081 179.662 177.584 -0.005 0.000 1.181 12 A CA 1.177 53.215 52.037 0.003 0.000 0.623 12 A CB -0.482 18.517 19.000 -0.002 0.000 0.818 12 A HN 0.247 nan 8.150 nan 0.000 0.443 13 L N -1.153 120.075 121.223 0.008 0.000 2.005 13 L HA -0.103 4.226 4.340 -0.019 0.000 0.207 13 L C 2.319 179.157 176.870 -0.053 0.000 1.072 13 L CA 1.998 56.829 54.840 -0.015 0.000 0.744 13 L CB -0.681 41.400 42.059 0.038 0.000 0.895 13 L HN 0.673 nan 8.230 nan 0.000 0.433 14 W N 0.316 121.522 121.300 -0.157 0.000 2.331 14 W HA -0.290 4.359 4.660 -0.019 0.000 0.291 14 W C 2.501 178.939 176.519 -0.136 0.000 1.214 14 W CA 1.998 59.245 57.345 -0.162 0.000 1.228 14 W CB -0.283 29.079 29.460 -0.164 0.000 1.135 14 W HN 0.580 nan 8.180 nan 0.000 0.537 15 S N 0.125 115.756 115.700 -0.115 0.000 2.474 15 S HA -0.133 4.326 4.470 -0.019 0.000 0.235 15 S C 1.518 175.985 174.600 -0.221 0.000 0.997 15 S CA 1.180 59.285 58.200 -0.159 0.000 0.949 15 S CB -0.272 62.900 63.200 -0.046 0.000 0.766 15 S HN 0.337 nan 8.310 nan 0.000 0.517 16 K N -0.287 119.963 120.400 -0.250 0.000 2.242 16 K HA 0.318 4.627 4.320 -0.019 0.000 0.200 16 K C 1.385 177.740 176.600 -0.409 0.000 1.050 16 K CA 0.412 56.560 56.287 -0.231 0.000 0.981 16 K CB -0.070 32.330 32.500 -0.166 0.000 0.795 16 K HN 0.263 nan 8.250 nan 0.000 0.477 17 I N 0.750 120.918 120.570 -0.670 0.000 2.585 17 I HA -0.003 4.155 4.170 -0.019 0.000 0.254 17 I C 2.240 177.863 176.117 -0.823 0.000 1.129 17 I CA 0.829 61.574 61.300 -0.924 0.000 1.455 17 I CB -0.672 36.786 38.000 -0.903 0.000 1.111 17 I HN 0.168 nan 8.210 nan 0.000 0.433 18 G N 1.756 109.833 108.800 -1.204 0.000 2.545 18 G HA2 -0.366 3.582 3.960 -0.019 0.000 0.222 18 G HA3 -0.366 3.582 3.960 -0.019 0.000 0.222 18 G C 1.634 176.242 174.900 -0.487 0.000 1.126 18 G CA 1.520 45.900 45.100 -1.200 0.000 0.754 18 G HN 0.557 nan 8.290 nan 0.000 0.583 19 K N -0.108 120.106 120.400 -0.309 0.000 2.147 19 K HA 0.046 4.355 4.320 -0.019 0.000 0.205 19 K C 1.808 178.362 176.600 -0.077 0.000 1.049 19 K CA 1.611 57.817 56.287 -0.136 0.000 0.936 19 K CB -0.182 32.273 32.500 -0.076 0.000 0.722 19 K HN 0.181 nan 8.250 nan 0.000 0.446 20 S N 0.561 116.226 115.700 -0.057 0.000 2.597 20 S HA 0.300 4.759 4.470 -0.019 0.000 0.224 20 S C 1.586 176.183 174.600 -0.004 0.000 0.955 20 S CA 0.045 58.257 58.200 0.021 0.000 0.933 20 S CB 0.576 63.878 63.200 0.169 0.000 0.788 20 S HN 0.455 nan 8.310 nan 0.000 0.488 21 A N 2.643 125.420 122.820 -0.071 0.000 1.915 21 A HA -0.269 4.040 4.320 -0.019 0.000 0.220 21 A C 1.645 179.261 177.584 0.054 0.000 1.198 21 A CA 2.328 54.368 52.037 0.007 0.000 0.647 21 A CB -0.758 18.283 19.000 0.068 0.000 0.825 21 A HN 0.469 nan 8.150 nan 0.000 0.456 22 D N -0.159 120.261 120.400 0.033 0.000 2.178 22 D HA 0.118 4.747 4.640 -0.019 0.000 0.202 22 D C 2.087 178.401 176.300 0.022 0.000 0.974 22 D CA 1.245 55.262 54.000 0.028 0.000 0.841 22 D CB -0.254 40.555 40.800 0.014 0.000 0.953 22 D HN 0.493 nan 8.370 nan 0.000 0.478 23 A N 0.588 123.420 122.820 0.020 0.000 1.873 23 A HA -0.107 4.202 4.320 -0.019 0.000 0.215 23 A C 2.198 179.798 177.584 0.026 0.000 1.186 23 A CA 0.847 52.893 52.037 0.014 0.000 0.616 23 A CB -0.748 18.257 19.000 0.007 0.000 0.823 23 A HN 0.166 nan 8.150 nan 0.000 0.442 24 I N -0.157 120.441 120.570 0.047 0.000 2.163 24 I HA -0.225 3.933 4.170 -0.019 0.000 0.243 24 I C 2.697 178.845 176.117 0.052 0.000 1.085 24 I CA 1.255 62.588 61.300 0.056 0.000 1.347 24 I CB -0.637 37.410 38.000 0.078 0.000 1.044 24 I HN 0.398 nan 8.210 nan 0.000 0.408 25 G N 0.564 109.400 108.800 0.059 0.000 2.422 25 G HA2 -0.291 3.658 3.960 -0.019 0.000 0.218 25 G HA3 -0.291 3.658 3.960 -0.019 0.000 0.218 25 G C 1.473 176.401 174.900 0.047 0.000 1.146 25 G CA 0.882 46.016 45.100 0.056 0.000 0.769 25 G HN 0.427 nan 8.290 nan 0.000 0.547 26 N N 0.652 119.372 118.700 0.034 0.000 2.109 26 N HA -0.135 4.594 4.740 -0.019 0.000 0.188 26 N C 1.830 177.355 175.510 0.025 0.000 1.034 26 N CA 1.553 54.619 53.050 0.026 0.000 0.846 26 N CB -0.243 38.250 38.487 0.010 0.000 1.010 26 N HN 0.136 nan 8.380 nan 0.000 0.425 27 D N 0.637 121.049 120.400 0.019 0.000 2.092 27 D HA -0.081 4.547 4.640 -0.019 0.000 0.193 27 D C 1.896 178.210 176.300 0.024 0.000 0.994 27 D CA 1.554 55.563 54.000 0.015 0.000 0.828 27 D CB -0.400 40.403 40.800 0.006 0.000 0.963 27 D HN 0.398 nan 8.370 nan 0.000 0.450 28 A N 0.651 123.489 122.820 0.030 0.000 1.865 28 A HA -0.157 4.152 4.320 -0.019 0.000 0.217 28 A C 2.575 180.195 177.584 0.060 0.000 1.191 28 A CA 1.333 53.394 52.037 0.039 0.000 0.623 28 A CB -1.067 17.958 19.000 0.041 0.000 0.826 28 A HN 0.404 nan 8.150 nan 0.000 0.444 29 L N -0.374 120.886 121.223 0.062 0.000 2.083 29 L HA -0.176 4.153 4.340 -0.019 0.000 0.209 29 L C 2.788 179.679 176.870 0.035 0.000 1.083 29 L CA 1.692 56.567 54.840 0.058 0.000 0.752 29 L CB -0.281 41.818 42.059 0.066 0.000 0.899 29 L HN 0.411 nan 8.230 nan 0.000 0.433 30 S N -0.467 115.253 115.700 0.034 0.000 2.348 30 S HA -0.187 4.272 4.470 -0.019 0.000 0.221 30 S C 1.909 176.538 174.600 0.048 0.000 1.033 30 S CA 1.163 59.382 58.200 0.030 0.000 1.010 30 S CB -0.173 63.041 63.200 0.023 0.000 0.891 30 S HN 0.378 nan 8.310 nan 0.000 0.442 31 R N 0.817 121.349 120.500 0.055 0.000 2.083 31 R HA -0.088 4.241 4.340 -0.019 0.000 0.237 31 R C 2.525 178.904 176.300 0.133 0.000 1.137 31 R CA 1.767 57.910 56.100 0.072 0.000 0.951 31 R CB -0.437 29.902 30.300 0.065 0.000 0.851 31 R HN 0.410 nan 8.270 nan 0.000 0.434 32 M N 0.548 120.251 119.600 0.171 0.000 2.073 32 M HA -0.251 4.218 4.480 -0.019 0.000 0.258 32 M C 2.084 178.542 176.300 0.264 0.000 1.070 32 M CA 1.871 57.338 55.300 0.278 0.000 1.103 32 M CB -0.155 32.563 32.600 0.195 0.000 1.321 32 M HN 0.184 nan 8.290 nan 0.000 0.405 33 I N -0.409 120.256 120.570 0.158 0.000 2.208 33 I HA -0.294 3.864 4.170 -0.019 0.000 0.245 33 I C 2.168 178.348 176.117 0.105 0.000 1.097 33 I CA 1.233 62.612 61.300 0.133 0.000 1.363 33 I CB -0.262 37.778 38.000 0.068 0.000 1.051 33 I HN 0.212 nan 8.210 nan 0.000 0.413 34 V N -0.094 119.864 119.914 0.073 0.000 2.323 34 V HA -0.177 3.932 4.120 -0.019 0.000 0.244 34 V C 2.249 178.339 176.094 -0.007 0.000 1.041 34 V CA 1.255 63.575 62.300 0.032 0.000 1.025 34 V CB -0.132 31.702 31.823 0.018 0.000 0.656 34 V HN 0.211 nan 8.190 nan 0.000 0.451 35 V N -1.574 118.320 119.914 -0.032 0.000 2.591 35 V HA -0.079 4.030 4.120 -0.019 0.000 0.249 35 V C 0.704 176.549 176.094 -0.413 0.000 1.053 35 V CA 1.205 63.360 62.300 -0.242 0.000 1.068 35 V CB -0.513 31.112 31.823 -0.331 0.000 0.689 35 V HN 0.618 nan 8.190 nan 0.000 0.462 36 Y N 0.333 120.669 120.300 0.060 0.000 2.748 36 Y HA 0.361 4.901 4.550 -0.017 0.000 0.359 36 Y C -1.463 174.473 175.900 0.061 0.000 1.030 36 Y CA -2.467 55.668 58.100 0.059 0.000 1.169 36 Y CB 0.553 39.054 38.460 0.069 0.000 1.127 36 Y HN 0.105 nan 8.280 nan 0.000 0.644 37 P HA -0.299 nan 4.420 nan 0.000 0.217 37 P C 0.668 178.023 177.300 0.092 0.000 1.148 37 P CA 1.826 64.980 63.100 0.091 0.000 0.834 37 P CB 0.369 32.095 31.700 0.044 0.000 0.783 38 Q N 0.255 120.117 119.800 0.105 0.000 2.248 38 Q HA -0.149 4.180 4.340 -0.019 0.000 0.208 38 Q C 1.867 177.914 176.000 0.078 0.000 0.984 38 Q CA 2.074 57.920 55.803 0.071 0.000 0.875 38 Q CB -1.728 27.063 28.738 0.088 0.000 0.910 38 Q HN 0.347 nan 8.270 nan 0.000 0.433 39 T N -2.293 112.362 114.554 0.169 0.000 3.148 39 T HA 0.137 4.476 4.350 -0.019 0.000 0.253 39 T C 1.465 176.333 174.700 0.280 0.000 1.134 39 T CA 0.105 62.368 62.100 0.271 0.000 1.051 39 T CB 0.152 69.207 68.868 0.313 0.000 0.959 39 T HN 0.199 nan 8.240 nan 0.000 0.525 40 K N 1.054 121.546 120.400 0.153 0.000 2.211 40 K HA -0.082 4.227 4.320 -0.019 0.000 0.203 40 K C 2.072 178.687 176.600 0.025 0.000 1.050 40 K CA 1.351 57.724 56.287 0.144 0.000 0.945 40 K CB -0.417 32.128 32.500 0.076 0.000 0.732 40 K HN 0.447 nan 8.250 nan 0.000 0.451 41 T N 0.486 114.946 114.554 -0.156 0.000 2.597 41 T HA -0.223 4.115 4.350 -0.019 0.000 0.267 41 T C 1.552 176.024 174.700 -0.380 0.000 1.053 41 T CA 1.861 63.760 62.100 -0.335 0.000 1.165 41 T CB -0.765 67.740 68.868 -0.605 0.000 0.863 41 T HN 0.325 nan 8.240 nan 0.000 0.427 42 Y N 0.317 120.434 120.300 -0.305 0.000 2.465 42 Y HA -0.007 4.530 4.550 -0.022 0.000 0.289 42 Y C 1.421 176.811 175.900 -0.850 0.000 1.150 42 Y CA 0.457 58.205 58.100 -0.587 0.000 1.293 42 Y CB -0.695 37.284 38.460 -0.803 0.000 0.977 42 Y HN 0.235 nan 8.280 nan 0.000 0.556 43 F N -1.881 117.906 119.950 -0.272 0.000 2.683 43 F HA 0.150 4.664 4.527 -0.022 0.000 0.306 43 F C 1.923 177.351 175.800 -0.620 0.000 1.102 43 F CA -0.156 57.356 58.000 -0.814 0.000 1.244 43 F CB -0.329 38.178 39.000 -0.822 0.000 1.029 43 F HN -0.065 nan 8.300 nan 0.000 0.545 44 S N -0.227 115.372 115.700 -0.168 0.000 2.442 44 S HA -0.241 4.217 4.470 -0.019 0.000 0.236 44 S C 1.908 176.473 174.600 -0.059 0.000 1.007 44 S CA 1.544 59.696 58.200 -0.081 0.000 0.965 44 S CB -0.942 62.223 63.200 -0.059 0.000 0.773 44 S HN 0.625 nan 8.310 nan 0.000 0.504 45 H N -1.451 117.528 119.070 -0.151 0.000 2.546 45 H HA 0.096 4.641 4.556 -0.020 0.000 0.277 45 H C -0.103 175.269 175.328 0.073 0.000 1.004 45 H CA -0.076 55.937 56.048 -0.057 0.000 1.231 45 H CB -0.666 29.054 29.762 -0.070 0.000 1.382 45 H HN 0.434 nan 8.280 nan 0.000 0.580 46 W N 2.203 123.248 121.300 -0.425 0.000 2.251 46 W HA 0.261 4.911 4.660 -0.017 0.000 0.329 46 W C -1.627 174.709 176.519 -0.304 0.000 1.234 46 W CA -2.643 54.428 57.345 -0.457 0.000 1.228 46 W CB 0.522 29.686 29.460 -0.495 0.000 1.135 46 W HN 0.071 nan 8.180 nan 0.000 0.576 47 P HA -0.112 nan 4.420 nan 0.000 0.214 47 P C -0.062 177.231 177.300 -0.012 0.000 1.162 47 P CA 1.493 64.562 63.100 -0.051 0.000 0.871 47 P CB 0.356 32.025 31.700 -0.052 0.000 0.783 48 D N -0.484 119.900 120.400 -0.026 0.000 2.472 48 D HA 0.177 4.806 4.640 -0.019 0.000 0.234 48 D C -0.769 175.588 176.300 0.094 0.000 1.088 48 D CA -0.355 53.670 54.000 0.043 0.000 0.882 48 D CB 0.221 41.059 40.800 0.063 0.000 1.037 48 D HN -0.280 nan 8.370 nan 0.000 0.520 49 V N 4.352 124.332 119.914 0.110 0.000 2.306 49 V HA 0.285 4.393 4.120 -0.019 0.000 0.286 49 V C 0.416 176.564 176.094 0.090 0.000 1.404 49 V CA -0.094 62.297 62.300 0.152 0.000 1.467 49 V CB -0.183 31.723 31.823 0.139 0.000 1.459 49 V HN 0.672 nan 8.190 nan 0.000 0.518 50 T N -0.755 113.843 114.554 0.072 0.000 2.883 50 T HA 0.524 4.863 4.350 -0.019 0.000 0.296 50 T C -2.125 172.596 174.700 0.036 0.000 1.117 50 T CA -1.884 60.243 62.100 0.046 0.000 1.006 50 T CB 2.406 71.295 68.868 0.035 0.000 1.191 50 T HN 0.027 nan 8.240 nan 0.000 0.508 51 P HA -0.183 nan 4.420 nan 0.000 0.221 51 P C 1.762 179.069 177.300 0.010 0.000 1.160 51 P CA 2.253 65.363 63.100 0.017 0.000 0.933 51 P CB -0.462 31.246 31.700 0.013 0.000 0.793 52 G N -0.990 107.815 108.800 0.008 0.000 2.453 52 G HA2 -0.213 3.736 3.960 -0.019 0.000 0.215 52 G HA3 -0.213 3.736 3.960 -0.019 0.000 0.215 52 G C 0.464 175.362 174.900 -0.003 0.000 1.201 52 G CA 0.782 45.883 45.100 0.001 0.000 0.784 52 G HN 0.529 nan 8.290 nan 0.000 0.545 53 S N 1.062 116.767 115.700 0.009 0.000 3.954 53 S HA -0.103 4.355 4.470 -0.019 0.000 0.469 53 S C -1.008 173.573 174.600 -0.032 0.000 1.092 53 S CA 0.541 58.750 58.200 0.015 0.000 0.837 53 S CB 0.537 63.764 63.200 0.046 0.000 0.854 53 S HN 0.125 nan 8.310 nan 0.000 0.435 54 P HA 0.052 nan 4.420 nan 0.000 0.225 54 P C 0.592 177.687 177.300 -0.341 0.000 1.156 54 P CA 1.029 64.022 63.100 -0.179 0.000 0.787 54 P CB 0.084 31.661 31.700 -0.205 0.000 0.802 55 H N -1.421 117.425 119.070 -0.373 0.000 2.403 55 H HA 0.026 4.570 4.556 -0.019 0.000 0.298 55 H C 1.866 176.762 175.328 -0.720 0.000 1.059 55 H CA 0.832 56.424 56.048 -0.760 0.000 1.363 55 H CB -0.544 28.430 29.762 -1.312 0.000 1.410 55 H HN -0.015 nan 8.280 nan 0.000 0.528 56 I N 0.967 121.378 120.570 -0.266 0.000 2.163 56 I HA -0.228 3.931 4.170 -0.019 0.000 0.240 56 I C 2.318 178.414 176.117 -0.036 0.000 1.081 56 I CA 1.323 62.586 61.300 -0.063 0.000 1.353 56 I CB -0.814 37.195 38.000 0.015 0.000 1.054 56 I HN 0.240 nan 8.210 nan 0.000 0.407 57 K N 1.018 121.377 120.400 -0.067 0.000 2.103 57 K HA -0.183 4.126 4.320 -0.019 0.000 0.207 57 K C 2.126 178.693 176.600 -0.054 0.000 1.048 57 K CA 1.625 57.883 56.287 -0.050 0.000 0.930 57 K CB 0.049 32.512 32.500 -0.061 0.000 0.716 57 K HN 0.274 nan 8.250 nan 0.000 0.444 58 A N 0.080 122.835 122.820 -0.107 0.000 1.872 58 A HA -0.178 4.131 4.320 -0.019 0.000 0.214 58 A C 1.935 179.527 177.584 0.014 0.000 1.187 58 A CA 1.708 53.694 52.037 -0.084 0.000 0.614 58 A CB -0.846 18.047 19.000 -0.179 0.000 0.826 58 A HN 0.546 nan 8.150 nan 0.000 0.442 59 H N -0.193 118.850 119.070 -0.046 0.000 2.457 59 H HA 0.015 4.559 4.556 -0.020 0.000 0.294 59 H C 2.048 177.457 175.328 0.135 0.000 1.064 59 H CA 1.382 57.509 56.048 0.131 0.000 1.330 59 H CB -0.398 29.579 29.762 0.359 0.000 1.395 59 H HN 0.365 nan 8.280 nan 0.000 0.541 60 G N 0.097 108.925 108.800 0.047 0.000 2.432 60 G HA2 -0.286 3.662 3.960 -0.019 0.000 0.219 60 G HA3 -0.286 3.662 3.960 -0.019 0.000 0.219 60 G C 1.707 176.598 174.900 -0.015 0.000 1.135 60 G CA 0.700 45.805 45.100 0.009 0.000 0.767 60 G HN 0.411 nan 8.290 nan 0.000 0.550 61 K N 0.410 120.804 120.400 -0.010 0.000 2.057 61 K HA -0.027 4.282 4.320 -0.019 0.000 0.206 61 K C 2.470 179.069 176.600 -0.002 0.000 1.050 61 K CA 1.196 57.487 56.287 0.006 0.000 0.935 61 K CB -0.106 32.399 32.500 0.007 0.000 0.715 61 K HN 0.198 nan 8.250 nan 0.000 0.439 62 K N -0.008 120.364 120.400 -0.047 0.000 2.057 62 K HA -0.084 4.225 4.320 -0.019 0.000 0.206 62 K C 1.983 178.544 176.600 -0.064 0.000 1.050 62 K CA 1.299 57.558 56.287 -0.048 0.000 0.935 62 K CB -0.020 32.452 32.500 -0.046 0.000 0.715 62 K HN -0.030 nan 8.250 nan 0.000 0.439 63 V N 1.541 121.364 119.914 -0.151 0.000 2.343 63 V HA -0.257 3.851 4.120 -0.019 0.000 0.247 63 V C 2.292 178.395 176.094 0.015 0.000 1.051 63 V CA 1.520 63.785 62.300 -0.058 0.000 1.036 63 V CB -0.339 31.459 31.823 -0.041 0.000 0.654 63 V HN 0.364 nan 8.190 nan 0.000 0.451 64 M N 0.291 119.918 119.600 0.045 0.000 2.296 64 M HA -0.013 4.456 4.480 -0.019 0.000 0.265 64 M C 2.252 178.621 176.300 0.116 0.000 1.064 64 M CA 1.649 57.022 55.300 0.121 0.000 1.109 64 M CB -1.599 31.106 32.600 0.175 0.000 1.396 64 M HN 0.458 nan 8.290 nan 0.000 0.430 65 G N -0.168 108.677 108.800 0.074 0.000 2.422 65 G HA2 -0.085 3.864 3.960 -0.019 0.000 0.218 65 G HA3 -0.085 3.864 3.960 -0.019 0.000 0.218 65 G C 1.564 176.481 174.900 0.027 0.000 1.140 65 G CA 0.918 46.057 45.100 0.066 0.000 0.775 65 G HN 0.534 nan 8.290 nan 0.000 0.545 66 G N 1.116 109.924 108.800 0.014 0.000 2.402 66 G HA2 -0.131 3.818 3.960 -0.019 0.000 0.216 66 G HA3 -0.131 3.818 3.960 -0.019 0.000 0.216 66 G C 1.644 176.512 174.900 -0.054 0.000 1.162 66 G CA 0.754 45.849 45.100 -0.009 0.000 0.777 66 G HN 0.302 nan 8.290 nan 0.000 0.539 67 I N 1.908 122.439 120.570 -0.065 0.000 2.226 67 I HA -0.116 4.043 4.170 -0.019 0.000 0.245 67 I C 3.246 179.171 176.117 -0.320 0.000 1.100 67 I CA 1.195 62.410 61.300 -0.141 0.000 1.374 67 I CB -1.289 36.639 38.000 -0.119 0.000 1.057 67 I HN 0.258 nan 8.210 nan 0.000 0.413 68 A N 0.777 123.419 122.820 -0.296 0.000 1.940 68 A HA -0.217 4.092 4.320 -0.019 0.000 0.219 68 A C 2.323 179.790 177.584 -0.196 0.000 1.176 68 A CA 1.491 53.334 52.037 -0.323 0.000 0.631 68 A CB -0.836 18.203 19.000 0.066 0.000 0.814 68 A HN 0.389 nan 8.150 nan 0.000 0.446 69 L N -0.255 120.909 121.223 -0.098 0.000 2.027 69 L HA -0.024 4.304 4.340 -0.019 0.000 0.206 69 L C 2.659 179.492 176.870 -0.061 0.000 1.074 69 L CA 2.230 57.036 54.840 -0.057 0.000 0.745 69 L CB -0.869 41.174 42.059 -0.028 0.000 0.898 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 A N -1.012 121.775 122.820 -0.055 0.000 1.940 70 A HA -0.168 4.141 4.320 -0.019 0.000 0.219 70 A C 2.263 179.903 177.584 0.094 0.000 1.176 70 A CA 2.051 54.101 52.037 0.023 0.000 0.631 70 A CB -1.175 17.832 19.000 0.011 0.000 0.814 70 A HN 0.335 nan 8.150 nan 0.000 0.446 71 V N -0.070 119.797 119.914 -0.079 0.000 2.407 71 V HA -0.228 3.881 4.120 -0.019 0.000 0.248 71 V C 2.762 178.761 176.094 -0.160 0.000 1.055 71 V CA 2.330 64.458 62.300 -0.286 0.000 1.049 71 V CB -0.767 30.650 31.823 -0.678 0.000 0.662 71 V HN 0.577 nan 8.190 nan 0.000 0.455 72 S N -0.363 115.271 115.700 -0.111 0.000 2.368 72 S HA -0.085 4.374 4.470 -0.019 0.000 0.224 72 S C 1.561 176.144 174.600 -0.028 0.000 1.029 72 S CA 0.938 59.105 58.200 -0.055 0.000 0.988 72 S CB -0.181 62.999 63.200 -0.034 0.000 0.838 72 S HN 0.486 nan 8.310 nan 0.000 0.462 73 K N 1.561 121.951 120.400 -0.017 0.000 2.520 73 K HA 0.311 4.620 4.320 -0.019 0.000 0.205 73 K C 1.207 177.817 176.600 0.018 0.000 1.035 73 K CA -0.133 56.153 56.287 -0.002 0.000 1.188 73 K CB -0.512 31.984 32.500 -0.007 0.000 0.894 73 K HN 0.372 nan 8.250 nan 0.000 0.497 74 I N 1.431 122.018 120.570 0.029 0.000 2.248 74 I HA -0.330 3.829 4.170 -0.019 0.000 0.248 74 I C 1.176 177.320 176.117 0.045 0.000 1.107 74 I CA 1.611 62.954 61.300 0.072 0.000 1.373 74 I CB 0.191 38.206 38.000 0.025 0.000 1.055 74 I HN 0.225 nan 8.210 nan 0.000 0.418 75 D N 0.120 120.531 120.400 0.018 0.000 2.263 75 D HA -0.145 4.483 4.640 -0.019 0.000 0.208 75 D C 0.334 176.639 176.300 0.009 0.000 0.971 75 D CA 1.037 55.044 54.000 0.012 0.000 0.867 75 D CB 0.006 40.809 40.800 0.004 0.000 0.929 75 D HN 0.360 nan 8.370 nan 0.000 0.492 76 D N -0.132 120.272 120.400 0.007 0.000 2.527 76 D HA 0.101 4.730 4.640 -0.019 0.000 0.242 76 D C 1.008 177.302 176.300 -0.009 0.000 1.285 76 D CA -0.244 53.756 54.000 -0.001 0.000 0.886 76 D CB 0.350 41.148 40.800 -0.003 0.000 1.402 76 D HN -0.082 nan 8.370 nan 0.000 0.528 77 L N 1.867 123.080 121.223 -0.016 0.000 2.109 77 L HA -0.028 4.301 4.340 -0.019 0.000 0.207 77 L C 2.518 179.356 176.870 -0.054 0.000 1.086 77 L CA 0.698 55.513 54.840 -0.042 0.000 0.760 77 L CB -0.120 41.894 42.059 -0.075 0.000 0.910 77 L HN 0.287 nan 8.230 nan 0.000 0.437 78 K N 0.320 120.694 120.400 -0.044 0.000 2.044 78 K HA -0.237 4.072 4.320 -0.019 0.000 0.210 78 K C 2.075 178.659 176.600 -0.027 0.000 1.049 78 K CA 2.270 58.534 56.287 -0.039 0.000 0.927 78 K CB -0.106 32.379 32.500 -0.026 0.000 0.713 78 K HN 0.432 nan 8.250 nan 0.000 0.443 79 T N -3.175 111.368 114.554 -0.018 0.000 3.014 79 T HA 0.063 4.402 4.350 -0.019 0.000 0.263 79 T C 2.040 176.733 174.700 -0.012 0.000 1.078 79 T CA 0.762 62.855 62.100 -0.011 0.000 1.135 79 T CB -0.186 68.678 68.868 -0.006 0.000 0.895 79 T HN 0.297 nan 8.240 nan 0.000 0.480 80 G N 1.422 110.211 108.800 -0.018 0.000 2.443 80 G HA2 0.073 4.022 3.960 -0.019 0.000 0.219 80 G HA3 0.073 4.022 3.960 -0.019 0.000 0.219 80 G C 1.305 176.191 174.900 -0.024 0.000 1.131 80 G CA 0.404 45.493 45.100 -0.018 0.000 0.775 80 G HN 0.552 nan 8.290 nan 0.000 0.547 81 L N -0.259 120.941 121.223 -0.038 0.000 2.728 81 L HA 0.316 4.644 4.340 -0.019 0.000 0.238 81 L C 2.206 179.060 176.870 -0.026 0.000 1.143 81 L CA -0.343 54.470 54.840 -0.046 0.000 0.937 81 L CB 0.176 42.176 42.059 -0.098 0.000 1.225 81 L HN 0.136 nan 8.230 nan 0.000 0.507 82 M N 1.377 120.970 119.600 -0.012 0.000 2.088 82 M HA -0.256 4.213 4.480 -0.019 0.000 0.256 82 M C 2.007 178.322 176.300 0.024 0.000 1.071 82 M CA 2.341 57.645 55.300 0.006 0.000 1.097 82 M CB -0.068 32.537 32.600 0.008 0.000 1.315 82 M HN 0.273 nan 8.290 nan 0.000 0.406 83 E N -0.179 120.036 120.200 0.025 0.000 2.085 83 E HA -0.193 4.146 4.350 -0.019 0.000 0.194 83 E C 2.012 178.650 176.600 0.062 0.000 0.994 83 E CA 1.804 58.227 56.400 0.039 0.000 0.801 83 E CB -1.259 28.460 29.700 0.032 0.000 0.743 83 E HN 0.590 nan 8.360 nan 0.000 0.453 84 L N 0.652 121.916 121.223 0.069 0.000 2.201 84 L HA -0.110 4.219 4.340 -0.019 0.000 0.212 84 L C 2.557 179.542 176.870 0.190 0.000 1.105 84 L CA 1.256 56.181 54.840 0.143 0.000 0.775 84 L CB -0.372 41.752 42.059 0.109 0.000 0.913 84 L HN 0.226 nan 8.230 nan 0.000 0.440 85 S N -0.106 115.644 115.700 0.083 0.000 2.355 85 S HA -0.228 4.230 4.470 -0.019 0.000 0.222 85 S C 1.890 176.518 174.600 0.047 0.000 1.031 85 S CA 1.562 59.809 58.200 0.077 0.000 0.993 85 S CB -0.018 63.203 63.200 0.035 0.000 0.859 85 S HN 0.409 nan 8.310 nan 0.000 0.453 86 E N 1.277 121.512 120.200 0.057 0.000 2.070 86 E HA -0.247 4.092 4.350 -0.019 0.000 0.197 86 E C 2.169 178.810 176.600 0.068 0.000 1.004 86 E CA 2.081 58.538 56.400 0.095 0.000 0.805 86 E CB -0.515 29.245 29.700 0.101 0.000 0.744 86 E HN 0.715 nan 8.360 nan 0.000 0.451 87 Q N -1.355 118.480 119.800 0.059 0.000 2.124 87 Q HA -0.208 4.121 4.340 -0.019 0.000 0.202 87 Q C 1.741 177.695 176.000 -0.077 0.000 0.977 87 Q CA 1.757 57.559 55.803 -0.001 0.000 0.850 87 Q CB -0.130 28.600 28.738 -0.014 0.000 0.901 87 Q HN 0.497 nan 8.270 nan 0.000 0.429 88 H N -0.946 118.123 119.070 -0.002 0.000 2.436 88 H HA 0.119 4.666 4.556 -0.016 0.000 0.294 88 H C 1.757 177.009 175.328 -0.126 0.000 1.048 88 H CA 1.265 57.336 56.048 0.038 0.000 1.353 88 H CB 0.129 30.049 29.762 0.262 0.000 1.414 88 H HN 0.406 nan 8.280 nan 0.000 0.536 89 A N -0.203 122.369 122.820 -0.414 0.000 1.930 89 A HA -0.097 4.212 4.320 -0.019 0.000 0.215 89 A C 1.332 178.366 177.584 -0.916 0.000 1.176 89 A CA 1.240 52.559 52.037 -1.197 0.000 0.632 89 A CB -0.309 17.494 19.000 -1.995 0.000 0.819 89 A HN 0.374 nan 8.150 nan 0.000 0.445 90 Y N -1.124 119.054 120.300 -0.203 0.000 2.539 90 Y HA 0.212 4.754 4.550 -0.014 0.000 0.284 90 Y C 2.216 178.063 175.900 -0.089 0.000 1.134 90 Y CA 0.943 58.966 58.100 -0.127 0.000 1.251 90 Y CB -0.091 38.304 38.460 -0.110 0.000 1.260 90 Y HN 0.188 nan 8.280 nan 0.000 0.528 91 K N 0.481 120.903 120.400 0.038 0.000 2.076 91 K HA 0.006 4.315 4.320 -0.019 0.000 0.204 91 K C 1.392 177.957 176.600 -0.058 0.000 1.051 91 K CA 1.231 57.512 56.287 -0.010 0.000 0.949 91 K CB -0.121 32.364 32.500 -0.025 0.000 0.726 91 K HN 0.265 nan 8.250 nan 0.000 0.443 92 L N -0.134 121.031 121.223 -0.096 0.000 2.515 92 L HA 0.212 4.541 4.340 -0.019 0.000 0.223 92 L C 0.187 177.026 176.870 -0.051 0.000 1.079 92 L CA -0.156 54.618 54.840 -0.111 0.000 0.857 92 L CB 0.079 42.015 42.059 -0.204 0.000 1.050 92 L HN 0.088 nan 8.230 nan 0.000 0.476 93 R N 0.500 120.967 120.500 -0.055 0.000 3.264 93 R HA -0.132 4.197 4.340 -0.019 0.000 0.251 93 R C -0.566 175.770 176.300 0.060 0.000 0.971 93 R CA -0.088 56.003 56.100 -0.015 0.000 0.658 93 R CB -2.245 28.059 30.300 0.007 0.000 1.095 93 R HN 0.084 nan 8.270 nan 0.000 0.443 94 V N 1.513 121.431 119.914 0.007 0.000 2.455 94 V HA 0.010 4.119 4.120 -0.019 0.000 0.273 94 V C 1.138 177.139 176.094 -0.155 0.000 1.045 94 V CA -0.223 61.914 62.300 -0.271 0.000 0.976 94 V CB 1.315 32.941 31.823 -0.328 0.000 0.993 94 V HN 0.214 nan 8.190 nan 0.000 0.475 95 D N 8.372 128.671 120.400 -0.168 0.000 2.531 95 D HA 0.006 4.635 4.640 -0.019 0.000 0.239 95 D C -1.198 174.820 176.300 -0.470 0.000 1.144 95 D CA -1.015 52.888 54.000 -0.162 0.000 0.869 95 D CB 1.799 42.574 40.800 -0.042 0.000 1.160 95 D HN 0.312 nan 8.370 nan 0.000 0.484 96 P HA -0.111 nan 4.420 nan 0.000 0.221 96 P C 0.985 177.988 177.300 -0.494 0.000 1.150 96 P CA 0.670 63.354 63.100 -0.692 0.000 0.800 96 P CB 0.129 31.414 31.700 -0.691 0.000 0.787 97 A N 0.545 123.165 122.820 -0.334 0.000 2.076 97 A HA -0.196 4.113 4.320 -0.019 0.000 0.220 97 A C 1.948 179.376 177.584 -0.260 0.000 1.160 97 A CA 1.725 53.629 52.037 -0.220 0.000 0.653 97 A CB -1.643 17.269 19.000 -0.146 0.000 0.801 97 A HN 0.253 nan 8.150 nan 0.000 0.455 98 N N -1.070 117.383 118.700 -0.411 0.000 2.459 98 N HA -0.020 4.709 4.740 -0.019 0.000 0.181 98 N C 0.971 176.286 175.510 -0.324 0.000 1.046 98 N CA 0.983 53.810 53.050 -0.372 0.000 0.904 98 N CB -0.284 37.979 38.487 -0.374 0.000 0.964 98 N HN 0.464 nan 8.380 nan 0.000 0.444 99 F N 1.501 121.353 119.950 -0.163 0.000 2.126 99 F HA -0.114 4.397 4.527 -0.027 0.000 0.299 99 F C 2.038 177.765 175.800 -0.121 0.000 1.096 99 F CA 0.971 58.880 58.000 -0.152 0.000 1.255 99 F CB -0.496 38.393 39.000 -0.185 0.000 0.997 99 F HN -0.074 nan 8.300 nan 0.000 0.479 100 K N 0.466 120.888 120.400 0.036 0.000 2.044 100 K HA -0.176 4.133 4.320 -0.019 0.000 0.210 100 K C 2.048 178.629 176.600 -0.031 0.000 1.049 100 K CA 1.742 58.026 56.287 -0.004 0.000 0.927 100 K CB -0.489 31.984 32.500 -0.045 0.000 0.713 100 K HN 0.220 nan 8.250 nan 0.000 0.443 101 I N 0.490 120.980 120.570 -0.134 0.000 2.099 101 I HA -0.291 3.868 4.170 -0.019 0.000 0.239 101 I C 2.290 178.352 176.117 -0.091 0.000 1.066 101 I CA 0.897 62.040 61.300 -0.261 0.000 1.324 101 I CB -0.342 37.349 38.000 -0.514 0.000 1.037 101 I HN 0.117 nan 8.210 nan 0.000 0.401 102 L N 1.332 122.534 121.223 -0.035 0.000 2.042 102 L HA -0.228 4.100 4.340 -0.019 0.000 0.210 102 L C 2.139 179.043 176.870 0.057 0.000 1.076 102 L CA 1.929 56.794 54.840 0.042 0.000 0.749 102 L CB -0.984 41.127 42.059 0.085 0.000 0.893 102 L HN 0.213 nan 8.230 nan 0.000 0.432 103 N N -0.957 117.779 118.700 0.061 0.000 2.104 103 N HA -0.257 4.472 4.740 -0.019 0.000 0.190 103 N C 1.914 177.479 175.510 0.091 0.000 1.024 103 N CA 1.612 54.699 53.050 0.063 0.000 0.853 103 N CB -0.490 38.031 38.487 0.056 0.000 1.008 103 N HN 0.601 nan 8.380 nan 0.000 0.424 104 H N 0.199 119.280 119.070 0.019 0.000 2.321 104 H HA 0.032 4.586 4.556 -0.003 0.000 0.300 104 H C 1.955 177.316 175.328 0.054 0.000 1.087 104 H CA 1.696 57.772 56.048 0.047 0.000 1.319 104 H CB -0.518 29.275 29.762 0.051 0.000 1.379 104 H HN 0.163 nan 8.280 nan 0.000 0.501 105 C N 0.041 119.326 119.300 -0.024 0.000 2.425 105 C HA -0.069 4.380 4.460 -0.019 0.000 0.277 105 C C 2.969 177.913 174.990 -0.078 0.000 1.280 105 C CA 0.947 59.931 59.018 -0.057 0.000 1.744 105 C CB -1.063 26.719 27.740 0.069 0.000 1.989 105 C HN 0.590 nan 8.230 nan 0.000 0.491 106 I N 0.593 121.140 120.570 -0.037 0.000 2.226 106 I HA -0.212 3.947 4.170 -0.019 0.000 0.245 106 I C 2.403 178.441 176.117 -0.131 0.000 1.100 106 I CA 1.509 62.785 61.300 -0.040 0.000 1.374 106 I CB -0.386 37.622 38.000 0.013 0.000 1.057 106 I HN 0.340 nan 8.210 nan 0.000 0.413 107 L N -0.223 120.902 121.223 -0.163 0.000 2.042 107 L HA -0.214 4.115 4.340 -0.019 0.000 0.210 107 L C 2.595 179.238 176.870 -0.379 0.000 1.076 107 L CA 1.055 55.708 54.840 -0.311 0.000 0.749 107 L CB -0.665 41.303 42.059 -0.152 0.000 0.893 107 L HN 0.100 nan 8.230 nan 0.000 0.432 108 V N -0.550 119.194 119.914 -0.282 0.000 2.295 108 V HA -0.249 3.860 4.120 -0.019 0.000 0.246 108 V C 2.459 178.456 176.094 -0.162 0.000 1.049 108 V CA 1.598 63.768 62.300 -0.216 0.000 1.024 108 V CB -0.170 31.522 31.823 -0.220 0.000 0.648 108 V HN 0.183 nan 8.190 nan 0.000 0.447 109 V N 0.036 119.871 119.914 -0.132 0.000 2.255 109 V HA -0.301 3.808 4.120 -0.019 0.000 0.247 109 V C 2.196 178.244 176.094 -0.076 0.000 1.051 109 V CA 2.415 64.669 62.300 -0.076 0.000 1.018 109 V CB -0.609 31.193 31.823 -0.035 0.000 0.641 109 V HN 0.456 nan 8.190 nan 0.000 0.445 110 I N 0.144 120.622 120.570 -0.154 0.000 2.335 110 I HA -0.261 3.898 4.170 -0.019 0.000 0.251 110 I C 2.673 178.700 176.117 -0.150 0.000 1.129 110 I CA 1.841 63.053 61.300 -0.146 0.000 1.402 110 I CB -0.431 37.323 38.000 -0.410 0.000 1.069 110 I HN 0.347 nan 8.210 nan 0.000 0.424 111 S N -0.245 115.279 115.700 -0.293 0.000 2.383 111 S HA -0.168 4.291 4.470 -0.019 0.000 0.227 111 S C 2.080 176.686 174.600 0.012 0.000 1.026 111 S CA 1.971 60.117 58.200 -0.091 0.000 0.981 111 S CB -0.205 62.964 63.200 -0.051 0.000 0.818 111 S HN 0.391 nan 8.310 nan 0.000 0.472 112 T N 1.532 116.070 114.554 -0.028 0.000 2.821 112 T HA 0.085 4.424 4.350 -0.019 0.000 0.267 112 T C 1.647 176.313 174.700 -0.057 0.000 1.046 112 T CA 1.398 63.481 62.100 -0.028 0.000 1.139 112 T CB -0.171 68.675 68.868 -0.038 0.000 0.871 112 T HN 0.433 nan 8.240 nan 0.000 0.454 113 M N -0.947 118.612 119.600 -0.067 0.000 2.486 113 M HA 0.257 4.726 4.480 -0.019 0.000 0.264 113 M C -0.112 175.893 176.300 -0.491 0.000 1.125 113 M CA 0.800 55.932 55.300 -0.280 0.000 1.144 113 M CB 0.551 32.953 32.600 -0.329 0.000 1.353 113 M HN 0.095 nan 8.290 nan 0.000 0.466 114 F N 0.559 120.492 119.950 -0.030 0.000 2.542 114 F HA 0.309 4.824 4.527 -0.019 0.000 0.323 114 F C -1.722 174.117 175.800 0.064 0.000 1.411 114 F CA -1.781 56.223 58.000 0.007 0.000 1.124 114 F CB 0.184 39.184 39.000 0.001 0.000 1.331 114 F HN -0.094 nan 8.300 nan 0.000 0.560 115 P HA -0.213 nan 4.420 nan 0.000 0.218 115 P C 1.505 178.898 177.300 0.156 0.000 1.149 115 P CA 1.429 64.623 63.100 0.156 0.000 0.817 115 P CB 0.447 32.195 31.700 0.080 0.000 0.785 116 K N -0.274 120.207 120.400 0.135 0.000 2.167 116 K HA -0.084 4.225 4.320 -0.019 0.000 0.203 116 K C 1.936 178.615 176.600 0.131 0.000 1.052 116 K CA 0.913 57.265 56.287 0.109 0.000 0.956 116 K CB 0.082 32.629 32.500 0.079 0.000 0.735 116 K HN -0.125 nan 8.250 nan 0.000 0.451 117 E N 0.055 120.373 120.200 0.196 0.000 2.051 117 E HA -0.084 4.255 4.350 -0.019 0.000 0.189 117 E C 0.204 176.925 176.600 0.201 0.000 0.979 117 E CA 0.590 57.099 56.400 0.181 0.000 0.803 117 E CB -0.118 29.699 29.700 0.196 0.000 0.761 117 E HN 0.136 nan 8.360 nan 0.000 0.451 118 F N 3.030 123.026 119.950 0.077 0.000 2.651 118 F HA 0.047 4.560 4.527 -0.023 0.000 0.367 118 F C 0.296 176.141 175.800 0.074 0.000 1.225 118 F CA -0.335 57.699 58.000 0.056 0.000 1.310 118 F CB -1.063 37.962 39.000 0.043 0.000 1.724 118 F HN -0.182 nan 8.300 nan 0.000 0.662 119 T N 1.391 115.864 114.554 -0.135 0.000 2.813 119 T HA 0.200 4.539 4.350 -0.019 0.000 0.297 119 T C -1.441 173.113 174.700 -0.244 0.000 1.036 119 T CA -1.464 60.553 62.100 -0.138 0.000 1.044 119 T CB 1.028 69.862 68.868 -0.058 0.000 0.993 119 T HN 0.138 nan 8.240 nan 0.000 0.535 120 P HA -0.097 nan 4.420 nan 0.000 0.216 120 P C 1.133 178.357 177.300 -0.127 0.000 1.150 120 P CA 1.185 64.202 63.100 -0.138 0.000 0.837 120 P CB 0.057 31.702 31.700 -0.091 0.000 0.786 121 E N 0.204 120.350 120.200 -0.091 0.000 2.077 121 E HA -0.112 4.227 4.350 -0.019 0.000 0.193 121 E C 2.242 178.816 176.600 -0.044 0.000 0.989 121 E CA 1.585 57.951 56.400 -0.057 0.000 0.800 121 E CB -1.278 28.400 29.700 -0.036 0.000 0.746 121 E HN 0.194 nan 8.360 nan 0.000 0.452 122 A N 0.279 123.057 122.820 -0.070 0.000 1.898 122 A HA -0.237 4.072 4.320 -0.019 0.000 0.216 122 A C 2.061 179.653 177.584 0.012 0.000 1.181 122 A CA 1.856 53.881 52.037 -0.019 0.000 0.620 122 A CB -0.900 18.099 19.000 -0.002 0.000 0.819 122 A HN 0.462 nan 8.150 nan 0.000 0.442 123 H N -0.393 118.460 119.070 -0.363 0.000 2.319 123 H HA -0.156 4.386 4.556 -0.022 0.000 0.297 123 H C 1.969 177.287 175.328 -0.016 0.000 1.097 123 H CA 1.734 57.591 56.048 -0.319 0.000 1.285 123 H CB 0.071 29.476 29.762 -0.595 0.000 1.368 123 H HN 0.233 nan 8.280 nan 0.000 0.495 124 V N -0.068 119.878 119.914 0.053 0.000 2.287 124 V HA -0.265 3.844 4.120 -0.019 0.000 0.248 124 V C 2.470 178.621 176.094 0.095 0.000 1.053 124 V CA 2.022 64.340 62.300 0.030 0.000 1.027 124 V CB -0.595 31.215 31.823 -0.021 0.000 0.646 124 V HN 0.425 nan 8.190 nan 0.000 0.447 125 S N -0.086 115.670 115.700 0.093 0.000 2.387 125 S HA -0.066 4.393 4.470 -0.019 0.000 0.226 125 S C 1.817 176.524 174.600 0.178 0.000 1.026 125 S CA 1.140 59.404 58.200 0.106 0.000 0.972 125 S CB -0.297 62.941 63.200 0.062 0.000 0.814 125 S HN 0.415 nan 8.310 nan 0.000 0.477 126 L N 2.012 123.371 121.223 0.228 0.000 2.217 126 L HA 0.013 4.342 4.340 -0.019 0.000 0.211 126 L C 1.737 178.805 176.870 0.330 0.000 1.107 126 L CA 1.577 56.603 54.840 0.310 0.000 0.783 126 L CB -0.576 41.700 42.059 0.362 0.000 0.919 126 L HN 0.142 nan 8.230 nan 0.000 0.442 127 D N -0.886 119.693 120.400 0.298 0.000 2.149 127 D HA -0.164 4.464 4.640 -0.019 0.000 0.201 127 D C 2.105 178.498 176.300 0.155 0.000 0.972 127 D CA 1.206 55.352 54.000 0.243 0.000 0.835 127 D CB 0.159 41.123 40.800 0.274 0.000 0.966 127 D HN 0.228 nan 8.370 nan 0.000 0.476 128 K N -0.809 119.680 120.400 0.150 0.000 2.057 128 K HA -0.099 4.210 4.320 -0.019 0.000 0.206 128 K C 1.995 178.660 176.600 0.108 0.000 1.050 128 K CA 0.824 57.173 56.287 0.103 0.000 0.935 128 K CB -0.293 32.263 32.500 0.093 0.000 0.715 128 K HN 0.182 nan 8.250 nan 0.000 0.439 129 F N 1.871 121.833 119.950 0.019 0.000 2.102 129 F HA -0.151 4.368 4.527 -0.014 0.000 0.298 129 F C 1.707 177.493 175.800 -0.023 0.000 1.105 129 F CA 1.338 59.332 58.000 -0.009 0.000 1.239 129 F CB -0.321 38.674 39.000 -0.008 0.000 0.991 129 F HN -0.121 nan 8.300 nan 0.000 0.474 130 L N -0.511 120.616 121.223 -0.159 0.000 2.131 130 L HA -0.201 4.128 4.340 -0.019 0.000 0.210 130 L C 2.489 179.228 176.870 -0.217 0.000 1.092 130 L CA 1.272 55.951 54.840 -0.269 0.000 0.759 130 L CB -0.821 41.222 42.059 -0.027 0.000 0.903 130 L HN 0.130 nan 8.230 nan 0.000 0.435 131 S N -0.043 115.590 115.700 -0.112 0.000 2.368 131 S HA -0.096 4.363 4.470 -0.019 0.000 0.224 131 S C 2.044 176.557 174.600 -0.146 0.000 1.029 131 S CA 1.144 59.290 58.200 -0.091 0.000 0.988 131 S CB -0.453 62.728 63.200 -0.031 0.000 0.838 131 S HN 0.599 nan 8.310 nan 0.000 0.462 132 G N 1.240 109.937 108.800 -0.172 0.000 2.422 132 G HA2 -0.147 3.802 3.960 -0.019 0.000 0.218 132 G HA3 -0.147 3.802 3.960 -0.019 0.000 0.218 132 G C 1.430 176.168 174.900 -0.271 0.000 1.146 132 G CA 0.886 45.878 45.100 -0.181 0.000 0.769 132 G HN 0.415 nan 8.290 nan 0.000 0.547 133 V N 1.409 121.071 119.914 -0.420 0.000 2.358 133 V HA -0.107 4.002 4.120 -0.019 0.000 0.246 133 V C 3.304 179.161 176.094 -0.396 0.000 1.047 133 V CA 1.957 63.989 62.300 -0.446 0.000 1.035 133 V CB -0.699 30.776 31.823 -0.579 0.000 0.658 133 V HN 0.468 nan 8.190 nan 0.000 0.452 134 A N -0.405 122.211 122.820 -0.341 0.000 1.933 134 A HA -0.176 4.132 4.320 -0.019 0.000 0.218 134 A C 2.130 179.532 177.584 -0.303 0.000 1.175 134 A CA 1.863 53.691 52.037 -0.347 0.000 0.628 134 A CB -0.510 18.405 19.000 -0.141 0.000 0.814 134 A HN 0.428 nan 8.150 nan 0.000 0.444 135 L N -0.461 120.638 121.223 -0.207 0.000 2.109 135 L HA 0.043 4.371 4.340 -0.019 0.000 0.207 135 L C 2.648 179.428 176.870 -0.150 0.000 1.086 135 L CA 1.890 56.643 54.840 -0.145 0.000 0.760 135 L CB -0.926 41.071 42.059 -0.102 0.000 0.910 135 L HN 0.345 nan 8.230 nan 0.000 0.437 136 A N -1.066 121.642 122.820 -0.186 0.000 1.898 136 A HA -0.131 4.178 4.320 -0.019 0.000 0.216 136 A C 2.055 179.538 177.584 -0.169 0.000 1.181 136 A CA 1.430 53.376 52.037 -0.152 0.000 0.620 136 A CB -0.742 18.161 19.000 -0.161 0.000 0.819 136 A HN 0.364 nan 8.150 nan 0.000 0.442 137 L N -0.583 120.452 121.223 -0.314 0.000 2.265 137 L HA -0.056 4.273 4.340 -0.019 0.000 0.215 137 L C 2.633 179.412 176.870 -0.152 0.000 1.117 137 L CA 1.585 56.189 54.840 -0.393 0.000 0.782 137 L CB -0.886 40.578 42.059 -0.991 0.000 0.914 137 L HN 0.420 nan 8.230 nan 0.000 0.441 138 A N -1.752 120.998 122.820 -0.116 0.000 2.178 138 A HA -0.042 4.267 4.320 -0.019 0.000 0.211 138 A C 2.052 179.760 177.584 0.205 0.000 1.157 138 A CA 0.612 52.689 52.037 0.067 0.000 0.780 138 A CB -0.207 18.747 19.000 -0.077 0.000 0.828 138 A HN 0.312 nan 8.150 nan 0.000 0.476 139 E N 1.479 121.731 120.200 0.087 0.000 2.149 139 E HA -0.240 4.098 4.350 -0.019 0.000 0.215 139 E C 1.581 178.250 176.600 0.114 0.000 1.055 139 E CA 1.901 58.344 56.400 0.072 0.000 0.870 139 E CB -0.222 29.494 29.700 0.027 0.000 0.764 139 E HN 0.566 nan 8.360 nan 0.000 0.463 140 R N -0.562 120.010 120.500 0.121 0.000 2.363 140 R HA 0.020 4.349 4.340 -0.019 0.000 0.236 140 R C 1.273 177.556 176.300 -0.028 0.000 0.966 140 R CA 0.177 56.323 56.100 0.077 0.000 1.100 140 R CB -0.108 30.233 30.300 0.068 0.000 1.125 140 R HN 0.388 nan 8.270 nan 0.000 0.514 141 Y N 1.149 121.431 120.300 -0.029 0.000 2.365 141 Y HA -0.060 4.488 4.550 -0.004 0.000 0.293 141 Y C 0.960 176.859 175.900 -0.002 0.000 1.119 141 Y CA 0.530 58.586 58.100 -0.073 0.000 1.203 141 Y CB 0.400 38.830 38.460 -0.050 0.000 1.026 141 Y HN 0.068 nan 8.280 nan 0.000 0.549 142 R N 0.000 120.598 120.500 0.164 0.000 2.786 142 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 142 R CA 0.000 56.171 56.100 0.118 0.000 0.921 142 R CB 0.000 30.360 30.300 0.100 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535