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 2zoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.113 176.300 -0.312 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 E N 2.353 122.415 120.200 -0.230 0.000 2.081 2 E HA 0.296 4.647 4.350 0.002 0.000 0.281 2 E C -0.895 175.630 176.600 -0.126 0.000 0.986 2 E CA -0.369 55.913 56.400 -0.196 0.000 0.796 2 E CB 0.731 30.348 29.700 -0.139 0.000 1.085 2 E HN 0.378 nan 8.360 nan 0.000 0.398 3 H N 1.934 120.981 119.070 -0.037 0.000 2.705 3 H HA 0.316 4.873 4.556 0.002 0.000 0.291 3 H C -0.312 175.009 175.328 -0.010 0.000 1.085 3 H CA -0.324 55.712 56.048 -0.020 0.000 1.357 3 H CB 0.579 30.335 29.762 -0.009 0.000 1.419 3 H HN 0.100 nan 8.280 nan 0.000 0.462 4 V N 2.259 122.263 119.914 0.150 0.000 2.711 4 V HA 0.452 4.573 4.120 0.002 0.000 0.304 4 V C -0.003 176.221 176.094 0.217 0.000 1.097 4 V CA -1.114 61.258 62.300 0.120 0.000 0.906 4 V CB 1.912 33.780 31.823 0.075 0.000 1.015 4 V HN 0.889 nan 8.190 nan 0.000 0.427 5 A N 3.894 126.777 122.820 0.105 0.000 2.309 5 A HA 0.751 5.072 4.320 0.002 0.000 0.298 5 A C -0.562 176.976 177.584 -0.076 0.000 1.165 5 A CA -0.350 51.738 52.037 0.085 0.000 0.821 5 A CB 0.359 19.366 19.000 0.012 0.000 1.102 5 A HN 0.882 nan 8.150 nan 0.000 0.500 6 F N 2.411 122.147 119.950 -0.355 0.000 2.608 6 F HA 0.363 4.893 4.527 0.006 0.000 0.380 6 F C 1.439 176.980 175.800 -0.432 0.000 1.083 6 F CA 1.740 59.279 58.000 -0.768 0.000 1.266 6 F CB 0.400 39.039 39.000 -0.603 0.000 1.076 6 F HN 1.191 nan 8.300 nan 0.000 0.574 7 G N 2.833 111.121 108.800 -0.854 0.000 2.176 7 G HA2 -0.266 3.696 3.960 0.002 0.000 0.253 7 G HA3 -0.266 3.696 3.960 0.002 0.000 0.253 7 G C 0.317 175.034 174.900 -0.304 0.000 0.979 7 G CA 0.101 44.863 45.100 -0.564 0.000 0.641 7 G HN 0.834 nan 8.290 nan 0.000 0.530 8 S N 0.016 115.558 115.700 -0.264 0.000 2.568 8 S HA 0.253 4.724 4.470 0.002 0.000 0.282 8 S C 1.302 175.839 174.600 -0.104 0.000 1.338 8 S CA 0.357 58.467 58.200 -0.151 0.000 1.045 8 S CB 1.563 64.681 63.200 -0.136 0.000 0.873 8 S HN 0.424 nan 8.310 nan 0.000 0.516 9 E N 1.085 121.246 120.200 -0.065 0.000 2.150 9 E HA -0.150 4.201 4.350 0.002 0.000 0.193 9 E C -0.086 176.505 176.600 -0.015 0.000 0.985 9 E CA 0.863 57.245 56.400 -0.029 0.000 0.814 9 E CB 0.146 29.832 29.700 -0.023 0.000 0.752 9 E HN 0.562 nan 8.360 nan 0.000 0.466 10 D N 0.286 120.668 120.400 -0.030 0.000 2.643 10 D HA 0.060 4.702 4.640 0.002 0.000 0.244 10 D C 1.237 177.513 176.300 -0.041 0.000 1.257 10 D CA -0.108 53.881 54.000 -0.019 0.000 0.831 10 D CB 0.332 41.125 40.800 -0.012 0.000 1.043 10 D HN 0.243 nan 8.370 nan 0.000 0.488 11 I N 1.640 122.162 120.570 -0.080 0.000 2.335 11 I HA -0.265 3.906 4.170 0.002 0.000 0.251 11 I C 2.471 178.508 176.117 -0.133 0.000 1.129 11 I CA 1.380 62.581 61.300 -0.165 0.000 1.402 11 I CB 0.263 38.062 38.000 -0.334 0.000 1.069 11 I HN -0.030 nan 8.210 nan 0.000 0.424 12 E N 0.506 120.689 120.200 -0.028 0.000 2.204 12 E HA -0.248 4.103 4.350 0.002 0.000 0.194 12 E C 1.419 178.065 176.600 0.077 0.000 0.989 12 E CA 1.497 57.939 56.400 0.070 0.000 0.824 12 E CB -0.728 29.083 29.700 0.185 0.000 0.756 12 E HN 0.544 nan 8.360 nan 0.000 0.477 13 N N 0.636 119.357 118.700 0.036 0.000 2.171 13 N HA -0.062 4.680 4.740 0.002 0.000 0.184 13 N C 1.713 177.233 175.510 0.018 0.000 1.021 13 N CA 2.169 55.239 53.050 0.034 0.000 0.854 13 N CB -0.430 38.069 38.487 0.020 0.000 0.994 13 N HN 0.178 nan 8.380 nan 0.000 0.426 14 T N 0.475 115.018 114.554 -0.018 0.000 2.777 14 T HA -0.019 4.333 4.350 0.002 0.000 0.266 14 T C 1.492 176.173 174.700 -0.032 0.000 1.040 14 T CA 0.737 62.819 62.100 -0.030 0.000 1.141 14 T CB -0.156 68.680 68.868 -0.055 0.000 0.868 14 T HN 0.028 nan 8.240 nan 0.000 0.444 15 L N 0.910 122.092 121.223 -0.068 0.000 2.492 15 L HA 0.334 4.676 4.340 0.002 0.000 0.223 15 L C 2.530 179.467 176.870 0.111 0.000 1.132 15 L CA 0.389 55.185 54.840 -0.073 0.000 0.850 15 L CB -0.918 40.911 42.059 -0.383 0.000 0.966 15 L HN 0.195 nan 8.230 nan 0.000 0.454 16 A N 0.366 123.268 122.820 0.138 0.000 2.070 16 A HA -0.209 4.113 4.320 0.002 0.000 0.220 16 A C 2.191 179.843 177.584 0.113 0.000 1.159 16 A CA 1.674 53.812 52.037 0.169 0.000 0.656 16 A CB -0.463 18.611 19.000 0.124 0.000 0.800 16 A HN 0.577 nan 8.150 nan 0.000 0.453 17 K N -1.329 119.115 120.400 0.072 0.000 2.426 17 K HA 0.222 4.543 4.320 0.002 0.000 0.193 17 K C 0.312 176.943 176.600 0.050 0.000 1.028 17 K CA 0.021 56.339 56.287 0.050 0.000 1.047 17 K CB -0.029 32.488 32.500 0.028 0.000 0.821 17 K HN 0.421 nan 8.250 nan 0.000 0.513 18 M N 3.509 123.149 119.600 0.067 0.000 2.188 18 M HA 0.097 4.578 4.480 0.002 0.000 0.357 18 M C -0.527 175.822 176.300 0.081 0.000 1.204 18 M CA -0.725 54.609 55.300 0.057 0.000 1.095 18 M CB 1.229 33.855 32.600 0.043 0.000 1.604 18 M HN 0.163 nan 8.290 nan 0.000 0.464 19 D N 1.368 121.800 120.400 0.054 0.000 2.478 19 D HA 0.077 4.719 4.640 0.002 0.000 0.269 19 D C 0.579 176.916 176.300 0.063 0.000 1.232 19 D CA -0.430 53.605 54.000 0.058 0.000 1.059 19 D CB 0.339 41.161 40.800 0.037 0.000 1.104 19 D HN 0.628 nan 8.370 nan 0.000 0.566 20 D N -1.072 119.363 120.400 0.060 0.000 2.178 20 D HA -0.104 4.538 4.640 0.002 0.000 0.201 20 D C 2.021 178.348 176.300 0.044 0.000 0.980 20 D CA 1.591 55.630 54.000 0.065 0.000 0.842 20 D CB -1.094 39.742 40.800 0.059 0.000 0.948 20 D HN 0.548 nan 8.370 nan 0.000 0.472 21 G N 0.227 109.044 108.800 0.028 0.000 2.402 21 G HA2 -0.277 3.685 3.960 0.002 0.000 0.216 21 G HA3 -0.277 3.685 3.960 0.002 0.000 0.216 21 G C 1.683 176.582 174.900 -0.002 0.000 1.162 21 G CA 0.654 45.761 45.100 0.013 0.000 0.777 21 G HN 0.351 nan 8.290 nan 0.000 0.539 22 Q N -0.263 119.537 119.800 -0.001 0.000 2.123 22 Q HA 0.155 4.496 4.340 0.002 0.000 0.199 22 Q C 2.587 178.564 176.000 -0.038 0.000 0.966 22 Q CA 0.504 56.293 55.803 -0.023 0.000 0.845 22 Q CB -0.211 28.517 28.738 -0.017 0.000 0.907 22 Q HN 0.395 nan 8.270 nan 0.000 0.439 23 L N 0.903 122.122 121.223 -0.006 0.000 2.127 23 L HA -0.213 4.129 4.340 0.002 0.000 0.211 23 L C 1.391 178.232 176.870 -0.048 0.000 1.089 23 L CA 0.806 55.636 54.840 -0.016 0.000 0.757 23 L CB -0.280 41.823 42.059 0.072 0.000 0.899 23 L HN 0.212 nan 8.230 nan 0.000 0.434 24 D N -0.138 120.248 120.400 -0.022 0.000 2.350 24 D HA -0.082 4.559 4.640 0.002 0.000 0.216 24 D C 1.902 178.166 176.300 -0.061 0.000 0.968 24 D CA 1.045 55.029 54.000 -0.027 0.000 0.894 24 D CB -0.004 40.796 40.800 0.000 0.000 0.909 24 D HN 0.335 nan 8.370 nan 0.000 0.520 25 G N -0.233 108.516 108.800 -0.084 0.000 3.042 25 G HA2 0.147 4.108 3.960 0.002 0.000 0.212 25 G HA3 0.147 4.108 3.960 0.002 0.000 0.212 25 G C 0.675 175.482 174.900 -0.155 0.000 1.166 25 G CA -0.261 44.777 45.100 -0.103 0.000 0.767 25 G HN 0.160 nan 8.290 nan 0.000 0.546 26 L N 0.264 121.346 121.223 -0.235 0.000 2.464 26 L HA 0.346 4.688 4.340 0.002 0.000 0.264 26 L C 1.793 178.453 176.870 -0.351 0.000 1.199 26 L CA -0.475 54.114 54.840 -0.418 0.000 0.818 26 L CB 1.228 42.819 42.059 -0.779 0.000 1.102 26 L HN 0.093 nan 8.230 nan 0.000 0.473 27 A N 2.232 124.853 122.820 -0.333 0.000 2.208 27 A HA 0.155 4.477 4.320 0.002 0.000 0.209 27 A C 0.215 177.813 177.584 0.023 0.000 1.161 27 A CA 0.419 52.414 52.037 -0.070 0.000 0.782 27 A CB -0.454 18.604 19.000 0.098 0.000 0.816 27 A HN 0.572 nan 8.150 nan 0.000 0.477 28 F N -3.781 116.204 119.950 0.057 0.000 2.629 28 F HA 0.747 5.274 4.527 0.001 0.000 0.316 28 F C 0.360 176.229 175.800 0.115 0.000 1.081 28 F CA -1.558 56.500 58.000 0.096 0.000 0.954 28 F CB 0.451 39.575 39.000 0.206 0.000 1.337 28 F HN -0.027 nan 8.300 nan 0.000 0.474 29 G N 0.129 109.152 108.800 0.372 0.000 2.442 29 G HA2 0.528 4.489 3.960 0.002 0.000 0.249 29 G HA3 0.528 4.489 3.960 0.002 0.000 0.249 29 G C -1.242 173.906 174.900 0.414 0.000 1.263 29 G CA -0.101 45.145 45.100 0.243 0.000 0.846 29 G HN 1.159 nan 8.290 nan 0.000 0.555 30 A N 1.951 124.903 122.820 0.220 0.000 2.408 30 A HA 0.713 5.034 4.320 0.002 0.000 0.295 30 A C -0.639 177.026 177.584 0.135 0.000 1.040 30 A CA -0.556 51.687 52.037 0.344 0.000 0.707 30 A CB 1.124 20.367 19.000 0.405 0.000 1.235 30 A HN 0.660 nan 8.150 nan 0.000 0.418 31 I N 1.481 122.110 120.570 0.098 0.000 2.465 31 I HA 0.406 4.577 4.170 0.002 0.000 0.291 31 I C -0.126 175.988 176.117 -0.004 0.000 1.014 31 I CA -0.420 60.869 61.300 -0.018 0.000 1.093 31 I CB 2.199 40.072 38.000 -0.211 0.000 1.267 31 I HN 0.777 nan 8.210 nan 0.000 0.431 32 Q N 6.279 126.014 119.800 -0.109 0.000 2.293 32 Q HA 0.669 5.010 4.340 0.002 0.000 0.261 32 Q C -1.664 174.185 176.000 -0.251 0.000 0.960 32 Q CA -0.624 54.924 55.803 -0.425 0.000 0.882 32 Q CB 1.781 30.079 28.738 -0.733 0.000 1.275 32 Q HN 0.597 nan 8.270 nan 0.000 0.445 33 L N 2.797 123.903 121.223 -0.195 0.000 2.342 33 L HA 0.461 4.802 4.340 0.002 0.000 0.271 33 L C -0.122 176.813 176.870 0.110 0.000 1.008 33 L CA -1.141 53.678 54.840 -0.035 0.000 0.818 33 L CB 1.566 43.626 42.059 0.002 0.000 1.296 33 L HN 0.785 nan 8.230 nan 0.000 0.427 34 D N 0.722 121.210 120.400 0.146 0.000 2.478 34 D HA 0.106 4.748 4.640 0.002 0.000 0.269 34 D C 1.153 177.731 176.300 0.463 0.000 1.232 34 D CA -0.313 53.821 54.000 0.222 0.000 1.059 34 D CB 0.760 41.630 40.800 0.117 0.000 1.104 34 D HN 0.557 nan 8.370 nan 0.000 0.566 35 G N -1.354 107.700 108.800 0.422 0.000 2.598 35 G HA2 -0.138 3.823 3.960 0.002 0.000 0.215 35 G HA3 -0.138 3.823 3.960 0.002 0.000 0.215 35 G C 0.661 175.748 174.900 0.312 0.000 1.131 35 G CA 0.207 45.516 45.100 0.349 0.000 0.785 35 G HN 0.440 nan 8.290 nan 0.000 0.539 36 D N -0.233 120.355 120.400 0.315 0.000 2.349 36 D HA 0.201 4.843 4.640 0.002 0.000 0.214 36 D C 1.897 178.413 176.300 0.361 0.000 1.063 36 D CA 0.717 54.897 54.000 0.300 0.000 0.847 36 D CB 0.318 41.226 40.800 0.180 0.000 0.933 36 D HN 0.320 nan 8.370 nan 0.000 0.513 37 G N 1.047 110.085 108.800 0.396 0.000 2.157 37 G HA2 -0.246 3.715 3.960 0.002 0.000 0.239 37 G HA3 -0.246 3.715 3.960 0.002 0.000 0.239 37 G C 0.207 175.133 174.900 0.042 0.000 0.982 37 G CA -0.457 44.750 45.100 0.178 0.000 0.650 37 G HN 0.190 nan 8.290 nan 0.000 0.527 38 N N 0.232 118.977 118.700 0.074 0.000 2.530 38 N HA 0.415 5.157 4.740 0.002 0.000 0.273 38 N C 0.546 176.050 175.510 -0.011 0.000 1.173 38 N CA -0.065 52.997 53.050 0.020 0.000 0.967 38 N CB 0.959 39.466 38.487 0.033 0.000 1.109 38 N HN 0.300 nan 8.380 nan 0.000 0.453 39 I N 2.589 123.145 120.570 -0.023 0.000 2.396 39 I HA 0.032 4.203 4.170 0.002 0.000 0.289 39 I C 1.422 177.530 176.117 -0.015 0.000 1.056 39 I CA -0.123 61.163 61.300 -0.023 0.000 1.365 39 I CB 0.673 38.680 38.000 0.011 0.000 1.407 39 I HN 0.357 nan 8.210 nan 0.000 0.509 40 L N 5.277 126.481 121.223 -0.032 0.000 2.316 40 L HA 0.218 4.559 4.340 0.002 0.000 0.207 40 L C 0.546 177.413 176.870 -0.005 0.000 1.070 40 L CA 0.476 55.295 54.840 -0.035 0.000 0.820 40 L CB -0.068 41.940 42.059 -0.084 0.000 0.992 40 L HN 0.617 nan 8.230 nan 0.000 0.466 41 Q N -1.115 118.694 119.800 0.015 0.000 2.416 41 Q HA 0.454 4.796 4.340 0.002 0.000 0.281 41 Q C -1.888 174.227 176.000 0.192 0.000 1.067 41 Q CA -0.623 55.236 55.803 0.093 0.000 0.809 41 Q CB 3.215 32.014 28.738 0.103 0.000 1.418 41 Q HN -0.036 nan 8.270 nan 0.000 0.411 42 Y N 2.261 122.596 120.300 0.058 0.000 2.313 42 Y HA 0.215 4.766 4.550 0.001 0.000 0.320 42 Y C -1.334 174.612 175.900 0.077 0.000 1.171 42 Y CA -0.815 57.324 58.100 0.065 0.000 1.093 42 Y CB 1.002 39.483 38.460 0.037 0.000 1.224 42 Y HN 0.825 nan 8.280 nan 0.000 0.421 43 N N 3.255 121.966 118.700 0.019 0.000 2.447 43 N HA 0.468 5.209 4.740 0.002 0.000 0.271 43 N C 0.687 176.234 175.510 0.061 0.000 1.226 43 N CA 0.081 53.165 53.050 0.056 0.000 0.980 43 N CB 1.293 39.791 38.487 0.018 0.000 1.206 43 N HN 0.638 nan 8.380 nan 0.000 0.558 44 A N 0.123 122.977 122.820 0.056 0.000 1.930 44 A HA 0.057 4.378 4.320 0.002 0.000 0.217 44 A C 2.141 179.754 177.584 0.048 0.000 1.175 44 A CA 2.068 54.144 52.037 0.065 0.000 0.627 44 A CB -1.376 17.646 19.000 0.037 0.000 0.815 44 A HN 0.881 nan 8.150 nan 0.000 0.443 45 A N -0.301 122.525 122.820 0.010 0.000 1.933 45 A HA -0.130 4.192 4.320 0.002 0.000 0.218 45 A C 1.951 179.560 177.584 0.042 0.000 1.175 45 A CA 2.086 54.135 52.037 0.019 0.000 0.628 45 A CB -0.415 18.580 19.000 -0.008 0.000 0.814 45 A HN 0.548 nan 8.150 nan 0.000 0.444 46 E N 0.068 120.261 120.200 -0.011 0.000 2.047 46 E HA -0.047 4.305 4.350 0.002 0.000 0.191 46 E C 2.000 178.651 176.600 0.084 0.000 0.987 46 E CA 1.549 57.916 56.400 -0.055 0.000 0.799 46 E CB -0.805 28.622 29.700 -0.455 0.000 0.752 46 E HN 0.387 nan 8.360 nan 0.000 0.449 47 G N 0.242 109.150 108.800 0.181 0.000 2.432 47 G HA2 -0.261 3.700 3.960 0.002 0.000 0.219 47 G HA3 -0.261 3.700 3.960 0.002 0.000 0.219 47 G C 1.203 176.199 174.900 0.159 0.000 1.135 47 G CA 1.025 46.289 45.100 0.273 0.000 0.767 47 G HN 0.247 nan 8.290 nan 0.000 0.550 48 D N 0.483 120.952 120.400 0.115 0.000 2.144 48 D HA -0.034 4.608 4.640 0.002 0.000 0.200 48 D C 2.523 178.883 176.300 0.099 0.000 0.978 48 D CA 0.397 54.450 54.000 0.089 0.000 0.833 48 D CB -0.079 40.760 40.800 0.065 0.000 0.961 48 D HN 0.392 nan 8.370 nan 0.000 0.470 49 I N 0.533 121.175 120.570 0.121 0.000 2.286 49 I HA -0.181 3.990 4.170 0.002 0.000 0.245 49 I C 2.271 178.492 176.117 0.173 0.000 1.104 49 I CA 1.502 62.888 61.300 0.144 0.000 1.397 49 I CB -0.138 37.966 38.000 0.173 0.000 1.072 49 I HN 0.070 nan 8.210 nan 0.000 0.417 50 T N -3.257 111.412 114.554 0.193 0.000 3.001 50 T HA 0.345 4.696 4.350 0.002 0.000 0.251 50 T C 1.566 176.345 174.700 0.133 0.000 1.040 50 T CA 0.495 62.711 62.100 0.195 0.000 0.985 50 T CB 0.887 69.888 68.868 0.223 0.000 1.011 50 T HN 0.470 nan 8.240 nan 0.000 0.509 51 G N 1.583 110.456 108.800 0.121 0.000 2.199 51 G HA2 -0.255 3.707 3.960 0.002 0.000 0.254 51 G HA3 -0.255 3.707 3.960 0.002 0.000 0.254 51 G C 0.186 175.126 174.900 0.067 0.000 0.982 51 G CA -0.102 45.045 45.100 0.078 0.000 0.632 51 G HN 0.673 nan 8.290 nan 0.000 0.529 52 R N 1.147 121.704 120.500 0.095 0.000 2.641 52 R HA 0.474 4.816 4.340 0.002 0.000 0.269 52 R C 0.021 176.337 176.300 0.026 0.000 1.074 52 R CA -0.382 55.732 56.100 0.023 0.000 1.133 52 R CB 0.445 30.726 30.300 -0.032 0.000 1.029 52 R HN 0.243 nan 8.270 nan 0.000 0.488 53 D N 2.873 123.247 120.400 -0.043 0.000 2.316 53 D HA 0.121 4.763 4.640 0.002 0.000 0.245 53 D C -1.715 174.538 176.300 -0.078 0.000 1.171 53 D CA -2.020 51.966 54.000 -0.025 0.000 0.856 53 D CB 1.431 42.211 40.800 -0.033 0.000 1.090 53 D HN 0.168 nan 8.370 nan 0.000 0.476 54 P HA -0.171 nan 4.420 nan 0.000 0.216 54 P C 1.160 178.435 177.300 -0.042 0.000 1.150 54 P CA 1.379 64.503 63.100 0.040 0.000 0.843 54 P CB 0.264 32.105 31.700 0.234 0.000 0.787 55 K N -0.313 120.075 120.400 -0.019 0.000 2.217 55 K HA -0.066 4.256 4.320 0.002 0.000 0.202 55 K C 1.861 178.426 176.600 -0.058 0.000 1.051 55 K CA 1.133 57.407 56.287 -0.023 0.000 0.952 55 K CB -0.712 31.783 32.500 -0.008 0.000 0.736 55 K HN 0.352 nan 8.250 nan 0.000 0.453 56 Q N 1.064 120.812 119.800 -0.086 0.000 2.389 56 Q HA -0.016 4.325 4.340 0.002 0.000 0.204 56 Q C 2.012 177.934 176.000 -0.130 0.000 0.944 56 Q CA 0.962 56.711 55.803 -0.091 0.000 0.908 56 Q CB 0.163 28.852 28.738 -0.082 0.000 1.002 56 Q HN 0.297 nan 8.270 nan 0.000 0.493 57 V N -2.442 117.343 119.914 -0.215 0.000 3.506 57 V HA 0.146 4.268 4.120 0.002 0.000 0.263 57 V C 1.072 177.061 176.094 -0.175 0.000 1.203 57 V CA 0.044 62.190 62.300 -0.256 0.000 1.133 57 V CB -0.325 31.197 31.823 -0.501 0.000 0.802 57 V HN 0.066 nan 8.190 nan 0.000 0.459 58 I N 2.589 123.086 120.570 -0.121 0.000 2.683 58 I HA 0.435 4.606 4.170 0.002 0.000 0.286 58 I C 1.579 177.668 176.117 -0.047 0.000 1.175 58 I CA 1.493 62.761 61.300 -0.054 0.000 1.429 58 I CB 0.400 38.389 38.000 -0.018 0.000 1.371 58 I HN 0.469 nan 8.210 nan 0.000 0.569 59 G N 4.686 113.466 108.800 -0.033 0.000 2.234 59 G HA2 -0.234 3.727 3.960 0.002 0.000 0.235 59 G HA3 -0.234 3.727 3.960 0.002 0.000 0.235 59 G C 0.326 175.206 174.900 -0.032 0.000 0.997 59 G CA -0.373 44.711 45.100 -0.027 0.000 0.623 59 G HN 0.555 nan 8.290 nan 0.000 0.514 60 K N 0.651 121.021 120.400 -0.050 0.000 2.126 60 K HA 0.348 4.669 4.320 0.002 0.000 0.257 60 K C 0.023 176.592 176.600 -0.052 0.000 1.007 60 K CA -0.666 55.586 56.287 -0.058 0.000 0.928 60 K CB 0.579 33.029 32.500 -0.085 0.000 1.013 60 K HN 0.155 nan 8.250 nan 0.000 0.473 61 N N 1.992 120.656 118.700 -0.061 0.000 2.422 61 N HA -0.006 4.735 4.740 0.002 0.000 0.264 61 N C 0.324 175.748 175.510 -0.144 0.000 1.063 61 N CA 0.029 53.039 53.050 -0.065 0.000 0.959 61 N CB 0.478 38.940 38.487 -0.041 0.000 1.087 61 N HN 0.481 nan 8.380 nan 0.000 0.483 62 F N 4.447 124.153 119.950 -0.407 0.000 2.102 62 F HA -0.087 4.440 4.527 0.000 0.000 0.298 62 F C 1.121 176.468 175.800 -0.755 0.000 1.105 62 F CA 1.559 59.172 58.000 -0.645 0.000 1.239 62 F CB -0.080 38.356 39.000 -0.939 0.000 0.991 62 F HN 0.515 nan 8.300 nan 0.000 0.474 63 F N 0.158 119.864 119.950 -0.406 0.000 2.416 63 F HA 0.065 4.591 4.527 -0.001 0.000 0.296 63 F C 2.353 177.853 175.800 -0.500 0.000 1.099 63 F CA 1.087 58.706 58.000 -0.634 0.000 1.427 63 F CB -0.697 37.675 39.000 -1.046 0.000 1.079 63 F HN -0.112 nan 8.300 nan 0.000 0.536 64 K N -0.161 120.113 120.400 -0.210 0.000 2.128 64 K HA -0.050 4.271 4.320 0.002 0.000 0.202 64 K C 1.066 177.542 176.600 -0.207 0.000 1.050 64 K CA 1.351 57.539 56.287 -0.165 0.000 0.966 64 K CB 0.160 32.608 32.500 -0.087 0.000 0.759 64 K HN 0.057 nan 8.250 nan 0.000 0.454 65 D N -0.471 119.794 120.400 -0.226 0.000 2.725 65 D HA -0.021 4.620 4.640 0.002 0.000 0.269 65 D C 1.903 178.061 176.300 -0.235 0.000 1.018 65 D CA 0.649 54.537 54.000 -0.187 0.000 0.956 65 D CB 0.071 40.794 40.800 -0.128 0.000 1.141 65 D HN -0.012 nan 8.370 nan 0.000 0.478 66 V N 0.902 120.626 119.914 -0.316 0.000 2.446 66 V HA 0.162 4.284 4.120 0.002 0.000 0.244 66 V C 1.220 177.042 176.094 -0.453 0.000 1.039 66 V CA 1.292 63.401 62.300 -0.317 0.000 1.045 66 V CB -0.081 31.565 31.823 -0.294 0.000 0.681 66 V HN 0.212 nan 8.190 nan 0.000 0.459 67 A N 0.337 122.689 122.820 -0.780 0.000 3.297 67 A HA 0.499 4.820 4.320 0.002 0.000 0.304 67 A C -1.440 175.710 177.584 -0.723 0.000 0.963 67 A CA -0.780 50.711 52.037 -0.909 0.000 0.935 67 A CB 0.236 18.188 19.000 -1.747 0.000 1.093 67 A HN 0.310 nan 8.150 nan 0.000 0.480 68 P HA -0.135 nan 4.420 nan 0.000 0.222 68 P C 1.630 178.760 177.300 -0.284 0.000 1.147 68 P CA 1.524 64.341 63.100 -0.472 0.000 0.790 68 P CB -0.388 30.937 31.700 -0.625 0.000 0.780 69 C N -1.150 118.014 119.300 -0.226 0.000 2.449 69 C HA 0.032 4.493 4.460 0.002 0.000 0.283 69 C C 2.457 177.542 174.990 0.159 0.000 1.453 69 C CA 1.088 60.120 59.018 0.022 0.000 1.779 69 C CB -2.457 25.369 27.740 0.143 0.000 1.779 69 C HN 0.338 nan 8.230 nan 0.000 0.546 70 T N -3.457 111.042 114.554 -0.093 0.000 3.107 70 T HA 0.043 4.395 4.350 0.002 0.000 0.249 70 T C 0.338 175.078 174.700 0.068 0.000 1.096 70 T CA 0.603 62.591 62.100 -0.186 0.000 1.012 70 T CB -0.529 67.778 68.868 -0.934 0.000 0.977 70 T HN 0.489 nan 8.240 nan 0.000 0.527 71 D N 3.067 123.503 120.400 0.060 0.000 2.470 71 D HA 0.326 4.968 4.640 0.002 0.000 0.226 71 D C -0.373 176.045 176.300 0.196 0.000 1.196 71 D CA 0.033 54.119 54.000 0.144 0.000 0.979 71 D CB -0.157 40.660 40.800 0.028 0.000 1.059 71 D HN 0.572 nan 8.370 nan 0.000 0.515 72 S N 2.051 117.903 115.700 0.253 0.000 2.567 72 S HA 0.441 4.912 4.470 0.002 0.000 0.270 72 S C -2.539 172.164 174.600 0.173 0.000 1.152 72 S CA -1.066 57.261 58.200 0.210 0.000 0.835 72 S CB 1.832 65.204 63.200 0.287 0.000 1.115 72 S HN -0.039 nan 8.310 nan 0.000 0.459 73 P HA 0.016 nan 4.420 nan 0.000 0.220 73 P C 0.711 178.038 177.300 0.045 0.000 1.148 73 P CA 1.173 64.296 63.100 0.039 0.000 0.803 73 P CB 0.019 31.728 31.700 0.016 0.000 0.782 74 E N -2.901 117.362 120.200 0.105 0.000 2.358 74 E HA -0.025 4.327 4.350 0.002 0.000 0.195 74 E C 1.152 177.711 176.600 -0.069 0.000 1.010 74 E CA 0.685 57.105 56.400 0.033 0.000 0.856 74 E CB -0.264 29.550 29.700 0.190 0.000 0.795 74 E HN 0.254 nan 8.360 nan 0.000 0.504 75 F N -1.903 118.030 119.950 -0.028 0.000 1.941 75 F HA 0.102 4.625 4.527 -0.005 0.000 0.230 75 F C 1.459 177.368 175.800 0.182 0.000 1.181 75 F CA -0.341 57.679 58.000 0.033 0.000 1.294 75 F CB -0.659 38.310 39.000 -0.052 0.000 1.748 75 F HN -0.102 nan 8.300 nan 0.000 0.419 76 Y N 1.689 122.179 120.300 0.317 0.000 2.207 76 Y HA -0.011 4.539 4.550 0.001 0.000 0.287 76 Y C 2.278 178.140 175.900 -0.063 0.000 1.156 76 Y CA 1.726 59.716 58.100 -0.184 0.000 1.182 76 Y CB -1.090 37.105 38.460 -0.442 0.000 0.979 76 Y HN 0.214 nan 8.280 nan 0.000 0.521 77 G N -0.076 108.716 108.800 -0.013 0.000 2.442 77 G HA2 -0.268 3.694 3.960 0.002 0.000 0.219 77 G HA3 -0.268 3.694 3.960 0.002 0.000 0.219 77 G C 1.814 176.667 174.900 -0.079 0.000 1.141 77 G CA 0.936 45.953 45.100 -0.137 0.000 0.763 77 G HN 0.401 nan 8.290 nan 0.000 0.554 78 K N -0.608 119.794 120.400 0.003 0.000 2.057 78 K HA 0.015 4.337 4.320 0.002 0.000 0.206 78 K C 2.142 178.774 176.600 0.052 0.000 1.050 78 K CA 0.939 57.228 56.287 0.004 0.000 0.935 78 K CB -0.298 32.189 32.500 -0.022 0.000 0.715 78 K HN 0.338 nan 8.250 nan 0.000 0.439 79 F N 3.316 123.271 119.950 0.009 0.000 2.095 79 F HA -0.281 4.248 4.527 0.003 0.000 0.298 79 F C 2.101 177.815 175.800 -0.144 0.000 1.104 79 F CA 1.999 59.996 58.000 -0.005 0.000 1.232 79 F CB -0.129 38.961 39.000 0.151 0.000 0.987 79 F HN -0.098 nan 8.300 nan 0.000 0.475 80 K N -0.165 120.115 120.400 -0.199 0.000 2.155 80 K HA -0.113 4.209 4.320 0.002 0.000 0.203 80 K C 1.690 178.090 176.600 -0.333 0.000 1.052 80 K CA 1.603 57.660 56.287 -0.383 0.000 0.948 80 K CB -0.681 31.605 32.500 -0.356 0.000 0.728 80 K HN 0.171 nan 8.250 nan 0.000 0.448 81 E N 0.873 120.935 120.200 -0.230 0.000 2.110 81 E HA -0.088 4.263 4.350 0.002 0.000 0.193 81 E C 2.221 178.712 176.600 -0.181 0.000 0.988 81 E CA 1.489 57.787 56.400 -0.170 0.000 0.804 81 E CB -0.531 29.101 29.700 -0.114 0.000 0.745 81 E HN 0.592 nan 8.360 nan 0.000 0.458 82 G N 0.756 109.423 108.800 -0.222 0.000 2.402 82 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 82 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 82 G C 1.837 176.563 174.900 -0.290 0.000 1.162 82 G CA 0.806 45.784 45.100 -0.204 0.000 0.777 82 G HN 0.189 nan 8.290 nan 0.000 0.539 83 V N 1.499 121.064 119.914 -0.582 0.000 2.343 83 V HA -0.113 4.008 4.120 0.002 0.000 0.247 83 V C 3.295 179.251 176.094 -0.230 0.000 1.051 83 V CA 1.959 63.921 62.300 -0.563 0.000 1.036 83 V CB -0.730 30.569 31.823 -0.873 0.000 0.654 83 V HN 0.464 nan 8.190 nan 0.000 0.451 84 A N -0.408 122.285 122.820 -0.213 0.000 1.930 84 A HA -0.156 4.166 4.320 0.002 0.000 0.217 84 A C 2.389 179.927 177.584 -0.075 0.000 1.175 84 A CA 2.121 54.085 52.037 -0.122 0.000 0.627 84 A CB -0.450 18.477 19.000 -0.122 0.000 0.815 84 A HN 0.529 nan 8.150 nan 0.000 0.443 85 S N -1.898 113.757 115.700 -0.076 0.000 2.501 85 S HA 0.346 4.818 4.470 0.002 0.000 0.220 85 S C 1.451 176.045 174.600 -0.010 0.000 0.997 85 S CA 0.789 58.967 58.200 -0.038 0.000 0.919 85 S CB 0.180 63.359 63.200 -0.035 0.000 0.778 85 S HN 1.648 nan 8.310 nan 0.000 0.523 86 G N 2.455 111.258 108.800 0.005 0.000 2.143 86 G HA2 -0.244 3.717 3.960 0.002 0.000 0.249 86 G HA3 -0.244 3.717 3.960 0.002 0.000 0.249 86 G C -0.395 174.546 174.900 0.068 0.000 0.981 86 G CA 0.133 45.265 45.100 0.054 0.000 0.665 86 G HN 0.699 nan 8.290 nan 0.000 0.528 87 N N -1.247 117.487 118.700 0.056 0.000 2.367 87 N HA 0.766 5.507 4.740 0.002 0.000 0.278 87 N C -1.263 174.285 175.510 0.064 0.000 1.117 87 N CA -1.005 52.085 53.050 0.066 0.000 0.867 87 N CB 2.191 40.705 38.487 0.044 0.000 1.649 87 N HN 0.713 nan 8.380 nan 0.000 0.479 88 L N 0.960 122.241 121.223 0.096 0.000 2.588 88 L HA 0.706 5.048 4.340 0.002 0.000 0.263 88 L C -1.917 175.027 176.870 0.123 0.000 0.935 88 L CA -0.140 54.759 54.840 0.099 0.000 0.891 88 L CB 2.148 44.273 42.059 0.111 0.000 1.318 88 L HN 0.910 nan 8.230 nan 0.000 0.409 89 N N 2.390 121.168 118.700 0.130 0.000 2.747 89 N HA 0.484 5.225 4.740 0.002 0.000 0.262 89 N C -1.931 173.699 175.510 0.200 0.000 1.261 89 N CA 0.040 53.197 53.050 0.180 0.000 0.809 89 N CB 1.377 39.962 38.487 0.162 0.000 1.450 89 N HN 0.673 nan 8.380 nan 0.000 0.560 90 T N 2.392 117.106 114.554 0.268 0.000 2.933 90 T HA 0.628 4.979 4.350 0.002 0.000 0.305 90 T C -1.413 173.482 174.700 0.326 0.000 1.092 90 T CA -0.509 61.751 62.100 0.267 0.000 1.008 90 T CB 0.871 69.893 68.868 0.256 0.000 1.102 90 T HN 0.421 nan 8.240 nan 0.000 0.469 91 M N 5.439 125.180 119.600 0.235 0.000 2.327 91 M HA 0.752 5.233 4.480 0.002 0.000 0.298 91 M C -1.894 174.532 176.300 0.209 0.000 1.065 91 M CA -0.754 54.605 55.300 0.100 0.000 0.916 91 M CB 1.172 33.737 32.600 -0.058 0.000 1.630 91 M HN 0.728 nan 8.290 nan 0.000 0.442 92 F N 0.435 120.427 119.950 0.070 0.000 2.713 92 F HA 0.618 5.141 4.527 -0.006 0.000 0.311 92 F C -1.378 174.479 175.800 0.095 0.000 1.141 92 F CA -1.063 56.980 58.000 0.071 0.000 0.939 92 F CB 0.938 39.979 39.000 0.069 0.000 1.325 92 F HN 0.490 nan 8.300 nan 0.000 0.453 93 E N 0.670 121.030 120.200 0.267 0.000 2.319 93 E HA 0.473 4.824 4.350 0.002 0.000 0.268 93 E C -1.882 174.961 176.600 0.405 0.000 1.050 93 E CA -0.688 55.823 56.400 0.185 0.000 0.878 93 E CB 1.963 31.727 29.700 0.108 0.000 1.066 93 E HN 0.635 nan 8.360 nan 0.000 0.406 94 Y N -0.461 119.895 120.300 0.093 0.000 2.656 94 Y HA 0.213 4.780 4.550 0.027 0.000 0.334 94 Y C -1.125 174.778 175.900 0.005 0.000 1.179 94 Y CA -0.547 57.661 58.100 0.180 0.000 1.050 94 Y CB 2.269 40.974 38.460 0.409 0.000 1.308 94 Y HN 0.355 nan 8.280 nan 0.000 0.456 95 T N 4.679 119.165 114.554 -0.114 0.000 2.770 95 T HA 0.470 4.821 4.350 0.002 0.000 0.283 95 T C -1.375 173.491 174.700 0.277 0.000 0.988 95 T CA -0.346 61.749 62.100 -0.008 0.000 0.957 95 T CB 0.074 68.913 68.868 -0.048 0.000 0.930 95 T HN 0.224 nan 8.240 nan 0.000 0.443 96 F N 3.962 124.046 119.950 0.224 0.000 2.405 96 F HA 0.378 4.910 4.527 0.009 0.000 0.355 96 F C 0.983 176.866 175.800 0.139 0.000 1.121 96 F CA -1.890 56.242 58.000 0.220 0.000 1.112 96 F CB 1.061 40.190 39.000 0.215 0.000 1.126 96 F HN 0.592 nan 8.300 nan 0.000 0.481 97 D N 0.685 121.272 120.400 0.313 0.000 2.602 97 D HA 0.009 4.651 4.640 0.002 0.000 0.265 97 D C -0.768 175.644 176.300 0.187 0.000 1.454 97 D CA -0.154 53.964 54.000 0.197 0.000 0.795 97 D CB -1.029 39.857 40.800 0.144 0.000 1.140 97 D HN 0.249 nan 8.370 nan 0.000 0.486 98 Y N 2.802 123.124 120.300 0.038 0.000 2.383 98 Y HA 0.304 4.852 4.550 -0.003 0.000 0.344 98 Y C 0.615 176.506 175.900 -0.015 0.000 0.986 98 Y CA -0.100 57.992 58.100 -0.012 0.000 1.175 98 Y CB 0.397 38.816 38.460 -0.069 0.000 1.152 98 Y HN 0.048 nan 8.280 nan 0.000 0.511 99 Q N 4.962 124.505 119.800 -0.428 0.000 2.475 99 Q HA -0.241 4.100 4.340 0.002 0.000 0.280 99 Q C -0.817 175.079 176.000 -0.174 0.000 1.234 99 Q CA 1.222 56.783 55.803 -0.403 0.000 0.873 99 Q CB -1.628 26.751 28.738 -0.597 0.000 1.256 99 Q HN 0.809 nan 8.270 nan 0.000 0.475 100 M N -4.455 115.104 119.600 -0.070 0.000 2.682 100 M HA 0.477 4.958 4.480 0.002 0.000 0.272 100 M C -0.785 175.532 176.300 0.028 0.000 1.232 100 M CA -1.021 54.278 55.300 -0.002 0.000 0.849 100 M CB 1.555 34.183 32.600 0.045 0.000 1.695 100 M HN -0.156 nan 8.290 nan 0.000 0.481 101 T N 2.659 117.235 114.554 0.037 0.000 2.888 101 T HA 0.295 4.646 4.350 0.002 0.000 0.301 101 T C -2.468 172.275 174.700 0.070 0.000 1.001 101 T CA -0.192 61.934 62.100 0.043 0.000 1.147 101 T CB -0.177 68.713 68.868 0.037 0.000 0.931 101 T HN 0.402 nan 8.240 nan 0.000 0.541 102 P HA 0.160 nan 4.420 nan 0.000 0.263 102 P C -0.634 176.712 177.300 0.078 0.000 1.195 102 P CA 0.058 63.209 63.100 0.085 0.000 0.762 102 P CB 0.345 32.080 31.700 0.058 0.000 0.799 103 T N 3.457 118.073 114.554 0.104 0.000 2.881 103 T HA 0.283 4.635 4.350 0.002 0.000 0.291 103 T C -0.341 174.362 174.700 0.006 0.000 0.990 103 T CA -0.773 61.369 62.100 0.070 0.000 0.976 103 T CB 1.046 69.986 68.868 0.119 0.000 0.970 103 T HN 0.176 nan 8.240 nan 0.000 0.438 104 K N 3.086 123.471 120.400 -0.025 0.000 2.276 104 K HA 0.588 4.910 4.320 0.002 0.000 0.283 104 K C -0.195 176.337 176.600 -0.112 0.000 1.044 104 K CA -0.489 55.758 56.287 -0.065 0.000 0.944 104 K CB 0.387 32.866 32.500 -0.037 0.000 1.012 104 K HN 0.501 nan 8.250 nan 0.000 0.472 105 V N 0.093 119.899 119.914 -0.181 0.000 3.130 105 V HA 0.562 4.683 4.120 0.002 0.000 0.310 105 V C -1.183 174.819 176.094 -0.153 0.000 1.158 105 V CA -1.194 60.983 62.300 -0.205 0.000 1.029 105 V CB 1.722 33.327 31.823 -0.364 0.000 1.057 105 V HN 0.757 nan 8.190 nan 0.000 0.436 106 K N 1.182 121.485 120.400 -0.163 0.000 2.185 106 K HA 0.777 5.099 4.320 0.002 0.000 0.269 106 K C -1.410 175.158 176.600 -0.055 0.000 0.987 106 K CA -0.544 55.666 56.287 -0.127 0.000 0.865 106 K CB 1.814 34.204 32.500 -0.184 0.000 1.090 106 K HN 0.724 nan 8.250 nan 0.000 0.450 107 V N 4.137 123.949 119.914 -0.170 0.000 2.555 107 V HA 0.278 4.399 4.120 0.002 0.000 0.302 107 V C -0.747 175.247 176.094 -0.167 0.000 1.038 107 V CA -0.786 61.386 62.300 -0.213 0.000 0.887 107 V CB 1.460 32.841 31.823 -0.737 0.000 0.991 107 V HN 0.836 nan 8.190 nan 0.000 0.434 108 H N 5.341 124.376 119.070 -0.058 0.000 2.727 108 H HA 0.591 5.147 4.556 0.001 0.000 0.330 108 H C -1.134 174.176 175.328 -0.030 0.000 0.986 108 H CA -0.899 55.096 56.048 -0.089 0.000 1.251 108 H CB 1.291 30.906 29.762 -0.244 0.000 1.493 108 H HN 0.558 nan 8.280 nan 0.000 0.515 109 M N 4.991 124.601 119.600 0.016 0.000 2.268 109 M HA 0.306 4.787 4.480 0.002 0.000 0.344 109 M C -0.848 175.417 176.300 -0.058 0.000 1.106 109 M CA -0.392 54.889 55.300 -0.032 0.000 1.010 109 M CB 2.016 34.698 32.600 0.138 0.000 1.649 109 M HN 0.484 nan 8.290 nan 0.000 0.443 110 K N 2.258 122.619 120.400 -0.066 0.000 2.525 110 K HA 0.336 4.657 4.320 0.002 0.000 0.254 110 K C -1.277 175.431 176.600 0.180 0.000 0.934 110 K CA -0.797 55.509 56.287 0.031 0.000 0.802 110 K CB 2.584 35.042 32.500 -0.071 0.000 1.295 110 K HN 0.575 nan 8.250 nan 0.000 0.433 111 K N 2.152 122.667 120.400 0.192 0.000 2.448 111 K HA 0.205 4.526 4.320 0.002 0.000 0.278 111 K C -0.311 176.352 176.600 0.104 0.000 1.009 111 K CA 0.024 56.393 56.287 0.136 0.000 0.995 111 K CB 0.770 33.337 32.500 0.112 0.000 0.917 111 K HN 0.642 nan 8.250 nan 0.000 0.481 112 A N 4.049 126.828 122.820 -0.069 0.000 2.280 112 A HA 0.170 4.492 4.320 0.002 0.000 0.268 112 A C 1.156 178.755 177.584 0.026 0.000 1.111 112 A CA -0.326 51.747 52.037 0.060 0.000 0.814 112 A CB 0.202 19.033 19.000 -0.282 0.000 1.093 112 A HN 0.915 nan 8.150 nan 0.000 0.498 113 L N 0.226 121.510 121.223 0.102 0.000 2.156 113 L HA -0.048 4.294 4.340 0.002 0.000 0.208 113 L C 1.122 177.982 176.870 -0.017 0.000 1.095 113 L CA 1.025 55.892 54.840 0.045 0.000 0.770 113 L CB -0.486 41.622 42.059 0.081 0.000 0.914 113 L HN 0.773 nan 8.230 nan 0.000 0.439 114 S N -0.021 115.650 115.700 -0.048 0.000 2.481 114 S HA 0.222 4.693 4.470 0.002 0.000 0.276 114 S C 1.348 175.861 174.600 -0.145 0.000 1.247 114 S CA -0.215 57.936 58.200 -0.082 0.000 1.053 114 S CB 1.345 64.493 63.200 -0.086 0.000 0.925 114 S HN 0.320 nan 8.310 nan 0.000 0.491 115 G N 2.204 110.939 108.800 -0.108 0.000 2.649 115 G HA2 -0.291 3.671 3.960 0.002 0.000 0.220 115 G HA3 -0.291 3.671 3.960 0.002 0.000 0.220 115 G C 0.474 175.264 174.900 -0.182 0.000 1.189 115 G CA 1.373 46.404 45.100 -0.115 0.000 0.777 115 G HN 0.813 nan 8.290 nan 0.000 0.602 116 D N -0.576 119.724 120.400 -0.167 0.000 3.018 116 D HA 0.431 5.072 4.640 0.002 0.000 0.331 116 D C -0.009 176.113 176.300 -0.296 0.000 1.334 116 D CA -0.102 53.798 54.000 -0.167 0.000 0.900 116 D CB 0.117 40.923 40.800 0.011 0.000 1.059 116 D HN 0.297 nan 8.370 nan 0.000 0.498 117 S N 0.046 115.339 115.700 -0.679 0.000 2.549 117 S HA 0.664 5.135 4.470 0.002 0.000 0.280 117 S C -1.203 172.752 174.600 -1.075 0.000 1.109 117 S CA -0.779 57.027 58.200 -0.656 0.000 0.905 117 S CB 1.062 64.002 63.200 -0.432 0.000 1.081 117 S HN 0.135 nan 8.310 nan 0.000 0.477 118 Y N -0.225 119.926 120.300 -0.249 0.000 2.457 118 Y HA 0.583 5.134 4.550 0.002 0.000 0.343 118 Y C -0.973 174.725 175.900 -0.338 0.000 0.994 118 Y CA -0.892 57.112 58.100 -0.160 0.000 1.031 118 Y CB 1.266 39.798 38.460 0.119 0.000 1.246 118 Y HN 0.780 nan 8.280 nan 0.000 0.449 119 W N 2.050 123.280 121.300 -0.117 0.000 2.438 119 W HA 0.728 5.388 4.660 0.000 0.000 0.324 119 W C -1.071 175.112 176.519 -0.560 0.000 1.119 119 W CA -0.881 56.178 57.345 -0.477 0.000 1.221 119 W CB 1.521 30.427 29.460 -0.924 0.000 1.253 119 W HN 0.123 nan 8.180 nan 0.000 0.555 120 V N 4.148 123.870 119.914 -0.319 0.000 2.407 120 V HA 0.407 4.529 4.120 0.002 0.000 0.291 120 V C -0.787 175.145 176.094 -0.270 0.000 1.018 120 V CA -0.969 61.175 62.300 -0.261 0.000 0.842 120 V CB 0.421 32.156 31.823 -0.146 0.000 0.996 120 V HN 0.242 nan 8.190 nan 0.000 0.426 121 F N 3.620 123.646 119.950 0.127 0.000 2.480 121 F HA 0.802 5.329 4.527 -0.000 0.000 0.329 121 F C 0.039 176.060 175.800 0.369 0.000 1.091 121 F CA -1.076 57.050 58.000 0.209 0.000 0.972 121 F CB 2.058 41.005 39.000 -0.088 0.000 1.150 121 F HN 0.165 nan 8.300 nan 0.000 0.467 122 V N 2.454 122.756 119.914 0.647 0.000 2.686 122 V HA 0.626 4.747 4.120 0.002 0.000 0.306 122 V C -0.792 175.450 176.094 0.246 0.000 1.065 122 V CA -0.889 61.657 62.300 0.410 0.000 0.894 122 V CB 2.129 34.174 31.823 0.370 0.000 1.004 122 V HN 0.663 nan 8.190 nan 0.000 0.424 123 K N 2.731 123.077 120.400 -0.091 0.000 2.477 123 K HA 0.658 4.980 4.320 0.002 0.000 0.255 123 K C -0.544 175.944 176.600 -0.187 0.000 0.952 123 K CA -0.713 55.438 56.287 -0.227 0.000 0.826 123 K CB 2.127 34.175 32.500 -0.753 0.000 1.331 123 K HN 0.642 nan 8.250 nan 0.000 0.437 124 R N 0.985 121.418 120.500 -0.112 0.000 2.594 124 R HA 0.371 4.712 4.340 0.002 0.000 0.272 124 R C 0.008 176.235 176.300 -0.121 0.000 1.074 124 R CA -0.441 55.606 56.100 -0.089 0.000 1.105 124 R CB 0.488 30.765 30.300 -0.040 0.000 1.008 124 R HN 0.494 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.857 119.914 -0.096 0.000 2.409 125 V HA 0.000 4.121 4.120 0.002 0.000 0.244 125 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 125 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556