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 2gzi_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDMDNIRV TTPKRHIDIH RG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.403 56.400 0.004 0.000 0.976 2 E CB 0.000 29.706 29.700 0.010 0.000 0.812 3 S N 0.111 115.812 115.700 0.001 0.000 2.546 3 S HA 0.385 4.854 4.470 -0.001 0.000 0.272 3 S C 0.076 174.667 174.600 -0.014 0.000 1.140 3 S CA -0.476 57.717 58.200 -0.012 0.000 0.920 3 S CB 2.019 65.214 63.200 -0.009 0.000 1.083 3 S HN 0.243 nan 8.310 nan 0.000 0.476 4 K N 1.837 122.211 120.400 -0.043 0.000 2.209 4 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 4 K C 2.047 178.612 176.600 -0.058 0.000 1.048 4 K CA 1.407 57.663 56.287 -0.051 0.000 0.940 4 K CB -0.155 32.294 32.500 -0.086 0.000 0.729 4 K HN 0.767 nan 8.250 nan 0.000 0.451 5 R N -0.375 120.073 120.500 -0.088 0.000 2.357 5 R HA -0.050 4.290 4.340 -0.001 0.000 0.202 5 R C 0.480 176.828 176.300 0.081 0.000 1.047 5 R CA 1.432 57.486 56.100 -0.076 0.000 1.034 5 R CB -0.474 29.755 30.300 -0.119 0.000 0.875 5 R HN 0.280 nan 8.270 nan 0.000 0.473 6 N N 0.433 119.184 118.700 0.085 0.000 2.280 6 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 6 N C -0.391 175.209 175.510 0.151 0.000 1.109 6 N CA -0.185 52.943 53.050 0.130 0.000 0.855 6 N CB 0.454 38.997 38.487 0.092 0.000 0.974 6 N HN 0.146 nan 8.380 nan 0.000 0.482 7 K N 2.270 122.765 120.400 0.159 0.000 2.172 7 K HA 0.288 4.607 4.320 -0.001 0.000 0.276 7 K C -2.644 174.113 176.600 0.263 0.000 1.013 7 K CA -2.031 54.354 56.287 0.163 0.000 0.913 7 K CB 0.945 33.517 32.500 0.119 0.000 1.055 7 K HN -0.208 nan 8.250 nan 0.000 0.461 8 P HA 0.140 nan 4.420 nan 0.000 0.269 8 P C -0.651 176.666 177.300 0.028 0.000 1.215 8 P CA -0.220 62.947 63.100 0.111 0.000 0.780 8 P CB 0.932 32.657 31.700 0.042 0.000 0.898 9 G N 0.557 109.173 108.800 -0.307 0.000 2.576 9 G HA2 0.453 4.413 3.960 -0.001 0.000 0.290 9 G HA3 0.453 4.413 3.960 -0.001 0.000 0.290 9 G C -1.760 172.839 174.900 -0.502 0.000 1.442 9 G CA -0.758 44.109 45.100 -0.389 0.000 0.792 9 G HN 0.283 nan 8.290 nan 0.000 0.491 10 K N 0.173 120.440 120.400 -0.222 0.000 2.159 10 K HA 0.653 4.972 4.320 -0.001 0.000 0.266 10 K C 0.186 176.802 176.600 0.026 0.000 0.975 10 K CA -0.444 55.787 56.287 -0.095 0.000 0.865 10 K CB 2.186 34.658 32.500 -0.047 0.000 1.087 10 K HN 0.685 nan 8.250 nan 0.000 0.446 11 A N 2.061 124.993 122.820 0.187 0.000 2.425 11 A HA 0.332 4.652 4.320 -0.001 0.000 0.249 11 A C 0.253 177.925 177.584 0.148 0.000 1.084 11 A CA 0.015 52.188 52.037 0.228 0.000 0.781 11 A CB 0.092 19.356 19.000 0.440 0.000 1.019 11 A HN 0.788 nan 8.150 nan 0.000 0.490 12 T N -1.090 113.530 114.554 0.111 0.000 2.838 12 T HA 0.878 5.227 4.350 -0.001 0.000 0.292 12 T C 0.062 174.802 174.700 0.067 0.000 1.113 12 T CA -0.093 62.053 62.100 0.078 0.000 1.008 12 T CB 1.333 70.237 68.868 0.059 0.000 1.259 12 T HN 2.617 nan 8.240 nan 0.000 0.520 13 G N 0.267 109.096 108.800 0.049 0.000 2.619 13 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.686 13 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.686 13 G C -0.058 174.862 174.900 0.033 0.000 1.256 13 G CA 0.099 45.222 45.100 0.038 0.000 0.826 13 G HN 0.959 nan 8.290 nan 0.000 0.619 14 K N -0.006 120.407 120.400 0.021 0.000 2.244 14 K HA 0.433 4.753 4.320 -0.001 0.000 0.200 14 K C 1.675 178.276 176.600 0.001 0.000 1.052 14 K CA 1.702 57.994 56.287 0.010 0.000 0.980 14 K CB -0.296 32.207 32.500 0.005 0.000 0.838 14 K HN 2.528 nan 8.250 nan 0.000 0.481 15 G N 1.228 110.032 108.800 0.006 0.000 2.697 15 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.240 15 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.240 15 G C -1.060 173.831 174.900 -0.015 0.000 1.346 15 G CA -0.218 44.879 45.100 -0.006 0.000 0.887 15 G HN 0.215 nan 8.290 nan 0.000 0.569 16 K N 0.149 120.530 120.400 -0.031 0.000 2.512 16 K HA 0.542 4.862 4.320 -0.001 0.000 0.263 16 K C -2.844 173.721 176.600 -0.059 0.000 0.966 16 K CA -1.707 54.564 56.287 -0.027 0.000 0.851 16 K CB 2.279 34.780 32.500 0.002 0.000 1.395 16 K HN 0.308 nan 8.250 nan 0.000 0.440 17 P HA 0.060 nan 4.420 nan 0.000 0.268 17 P C -0.348 176.916 177.300 -0.060 0.000 1.204 17 P CA -0.369 62.694 63.100 -0.061 0.000 0.768 17 P CB 0.605 32.285 31.700 -0.034 0.000 0.842 18 V N 0.889 120.738 119.914 -0.107 0.000 3.126 18 V HA 1.007 5.126 4.120 -0.001 0.000 0.314 18 V C -0.021 176.048 176.094 -0.042 0.000 1.138 18 V CA -0.636 61.620 62.300 -0.074 0.000 1.034 18 V CB 1.850 33.547 31.823 -0.210 0.000 1.075 18 V HN 0.633 nan 8.190 nan 0.000 0.442 19 G N -0.267 108.554 108.800 0.035 0.000 3.211 19 G HA2 0.454 4.413 3.960 -0.001 0.000 0.262 19 G HA3 0.454 4.413 3.960 -0.001 0.000 0.262 19 G C -0.225 174.731 174.900 0.094 0.000 1.352 19 G CA 0.025 45.151 45.100 0.044 0.000 1.004 19 G HN 0.672 nan 8.290 nan 0.000 0.559 20 D N -0.437 120.009 120.400 0.077 0.000 2.271 20 D HA -0.101 4.538 4.640 -0.001 0.000 0.207 20 D C 1.602 177.975 176.300 0.122 0.000 0.983 20 D CA 0.917 54.972 54.000 0.093 0.000 0.878 20 D CB 0.338 41.175 40.800 0.062 0.000 0.920 20 D HN 0.343 nan 8.370 nan 0.000 0.479 21 K N -0.224 120.249 120.400 0.123 0.000 2.437 21 K HA -0.043 4.277 4.320 -0.001 0.000 0.198 21 K C 1.400 178.094 176.600 0.156 0.000 1.024 21 K CA -0.439 55.916 56.287 0.113 0.000 1.148 21 K CB 0.013 32.562 32.500 0.083 0.000 0.860 21 K HN 0.074 nan 8.250 nan 0.000 0.515 22 W N 1.367 122.669 121.300 0.002 0.000 2.301 22 W HA -0.277 4.383 4.660 0.001 0.000 0.325 22 W C 1.124 177.638 176.519 -0.009 0.000 1.250 22 W CA 1.699 59.040 57.345 -0.007 0.000 1.261 22 W CB -0.586 28.862 29.460 -0.020 0.000 1.157 22 W HN 0.049 nan 8.180 nan 0.000 0.473 23 L N 0.622 121.677 121.223 -0.281 0.000 2.376 23 L HA -0.138 4.201 4.340 -0.001 0.000 0.219 23 L C 1.966 178.741 176.870 -0.158 0.000 1.133 23 L CA 1.170 55.697 54.840 -0.522 0.000 0.816 23 L CB -0.822 40.853 42.059 -0.639 0.000 0.933 23 L HN -0.083 nan 8.230 nan 0.000 0.449 24 D N 0.131 120.506 120.400 -0.041 0.000 2.144 24 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 24 D C 1.662 177.968 176.300 0.010 0.000 0.984 24 D CA 1.041 55.051 54.000 0.016 0.000 0.834 24 D CB -0.159 40.661 40.800 0.033 0.000 0.955 24 D HN 0.206 nan 8.370 nan 0.000 0.465 25 D N 0.206 120.603 120.400 -0.004 0.000 2.263 25 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 25 D C 1.883 178.180 176.300 -0.006 0.000 0.971 25 D CA 0.846 54.852 54.000 0.009 0.000 0.867 25 D CB -0.251 40.576 40.800 0.045 0.000 0.929 25 D HN 0.158 nan 8.370 nan 0.000 0.492 26 A N 0.269 123.065 122.820 -0.040 0.000 2.070 26 A HA 0.018 4.338 4.320 -0.001 0.000 0.220 26 A C 2.119 179.722 177.584 0.032 0.000 1.159 26 A CA 1.589 53.627 52.037 0.001 0.000 0.656 26 A CB -0.461 18.574 19.000 0.057 0.000 0.800 26 A HN 0.275 nan 8.150 nan 0.000 0.453 27 G N -0.837 107.981 108.800 0.029 0.000 3.284 27 G HA2 0.358 4.317 3.960 -0.001 0.000 0.236 27 G HA3 0.358 4.317 3.960 -0.001 0.000 0.236 27 G C 0.293 175.194 174.900 0.003 0.000 1.158 27 G CA -0.255 44.852 45.100 0.011 0.000 0.774 27 G HN 0.477 nan 8.290 nan 0.000 0.545 28 K N 0.604 121.007 120.400 0.005 0.000 2.385 28 K HA 0.435 4.755 4.320 -0.001 0.000 0.248 28 K C -0.304 176.298 176.600 0.004 0.000 0.955 28 K CA -0.892 55.398 56.287 0.005 0.000 0.816 28 K CB 2.146 34.653 32.500 0.013 0.000 1.250 28 K HN -0.082 nan 8.250 nan 0.000 0.434 29 D N 0.315 120.715 120.400 0.001 0.000 3.608 29 D HA -0.235 4.404 4.640 -0.001 0.000 0.152 29 D C 0.467 176.767 176.300 0.001 0.000 0.971 29 D CA 1.776 55.779 54.000 0.005 0.000 1.072 29 D CB -0.871 39.939 40.800 0.018 0.000 0.507 29 D HN 0.544 nan 8.370 nan 0.000 0.520 30 S N 1.592 117.306 115.700 0.024 0.000 2.605 30 S HA 0.466 4.935 4.470 -0.001 0.000 0.217 30 S C 0.895 175.536 174.600 0.068 0.000 0.958 30 S CA 0.816 59.047 58.200 0.051 0.000 0.919 30 S CB 0.821 64.070 63.200 0.081 0.000 0.780 30 S HN 0.931 nan 8.310 nan 0.000 0.507 31 G N 1.165 109.986 108.800 0.035 0.000 2.631 31 G HA2 0.221 4.181 3.960 -0.001 0.000 0.504 31 G HA3 0.221 4.181 3.960 -0.001 0.000 0.504 31 G C -0.465 174.469 174.900 0.055 0.000 1.306 31 G CA -0.746 44.375 45.100 0.034 0.000 0.897 31 G HN 0.677 nan 8.290 nan 0.000 0.520 32 A N 1.319 124.166 122.820 0.045 0.000 2.316 32 A HA 0.875 5.194 4.320 -0.001 0.000 0.284 32 A C -1.303 176.401 177.584 0.201 0.000 1.115 32 A CA -0.612 51.492 52.037 0.113 0.000 0.812 32 A CB 0.641 19.644 19.000 0.005 0.000 1.064 32 A HN 0.820 nan 8.150 nan 0.000 0.489 33 P HA 0.162 nan 4.420 nan 0.000 0.274 33 P C -0.405 177.040 177.300 0.243 0.000 1.246 33 P CA -0.270 62.938 63.100 0.180 0.000 0.795 33 P CB 0.501 32.269 31.700 0.113 0.000 1.006 34 I N 2.029 122.676 120.570 0.128 0.000 2.598 34 I HA 0.088 4.257 4.170 -0.001 0.000 0.284 34 I C -1.930 174.144 176.117 -0.073 0.000 1.140 34 I CA -2.069 59.268 61.300 0.061 0.000 1.420 34 I CB -0.577 37.453 38.000 0.050 0.000 1.387 34 I HN 0.151 nan 8.210 nan 0.000 0.553 35 P HA 0.004 nan 4.420 nan 0.000 0.266 35 P C 0.410 177.588 177.300 -0.203 0.000 1.195 35 P CA -0.061 62.821 63.100 -0.363 0.000 0.768 35 P CB 0.481 31.800 31.700 -0.635 0.000 0.838 36 D N 4.090 124.401 120.400 -0.147 0.000 2.149 36 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 36 D C 1.280 177.519 176.300 -0.102 0.000 1.001 36 D CA 1.817 55.760 54.000 -0.095 0.000 0.849 36 D CB -0.644 40.113 40.800 -0.071 0.000 0.939 36 D HN 0.388 nan 8.370 nan 0.000 0.449 37 R N -0.138 120.277 120.500 -0.141 0.000 2.096 37 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 37 R C 2.301 178.526 176.300 -0.125 0.000 1.127 37 R CA 1.019 57.042 56.100 -0.128 0.000 0.968 37 R CB -0.317 29.891 30.300 -0.152 0.000 0.861 37 R HN 0.224 nan 8.270 nan 0.000 0.440 38 I N 1.080 121.549 120.570 -0.169 0.000 2.286 38 I HA -0.121 4.049 4.170 -0.001 0.000 0.245 38 I C 2.515 178.581 176.117 -0.084 0.000 1.104 38 I CA 1.184 62.391 61.300 -0.156 0.000 1.397 38 I CB -1.403 36.457 38.000 -0.233 0.000 1.072 38 I HN 0.158 nan 8.210 nan 0.000 0.417 39 A N 0.587 123.372 122.820 -0.058 0.000 1.940 39 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 39 A C 1.968 179.560 177.584 0.014 0.000 1.176 39 A CA 1.995 54.036 52.037 0.007 0.000 0.631 39 A CB -0.622 18.383 19.000 0.008 0.000 0.814 39 A HN 0.354 nan 8.150 nan 0.000 0.446 40 D N -0.137 120.253 120.400 -0.015 0.000 2.144 40 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 40 D C 1.879 178.179 176.300 0.000 0.000 0.984 40 D CA 1.071 55.066 54.000 -0.009 0.000 0.834 40 D CB -0.123 40.662 40.800 -0.025 0.000 0.955 40 D HN 0.365 nan 8.370 nan 0.000 0.465 41 K N 0.155 120.549 120.400 -0.010 0.000 2.155 41 K HA 0.041 4.360 4.320 -0.001 0.000 0.203 41 K C 2.109 178.733 176.600 0.041 0.000 1.052 41 K CA 0.413 56.700 56.287 -0.001 0.000 0.948 41 K CB 0.043 32.528 32.500 -0.024 0.000 0.728 41 K HN 0.270 nan 8.250 nan 0.000 0.448 42 L N 0.150 121.419 121.223 0.077 0.000 2.513 42 L HA 0.147 4.486 4.340 -0.001 0.000 0.222 42 L C 1.156 178.163 176.870 0.229 0.000 1.096 42 L CA -0.284 54.673 54.840 0.196 0.000 0.857 42 L CB 0.032 42.225 42.059 0.224 0.000 1.026 42 L HN 0.015 nan 8.230 nan 0.000 0.469 43 R N 1.391 121.975 120.500 0.140 0.000 2.585 43 R HA -0.096 4.243 4.340 -0.001 0.000 0.275 43 R C 0.224 176.573 176.300 0.081 0.000 1.018 43 R CA 0.791 56.960 56.100 0.115 0.000 1.072 43 R CB 0.135 30.475 30.300 0.067 0.000 0.953 43 R HN 0.212 nan 8.270 nan 0.000 0.419 44 D N 0.557 121.000 120.400 0.072 0.000 2.946 44 D HA -0.193 4.446 4.640 -0.001 0.000 0.202 44 D C -0.761 175.523 176.300 -0.028 0.000 1.068 44 D CA 1.320 55.331 54.000 0.019 0.000 1.011 44 D CB -0.517 40.285 40.800 0.003 0.000 1.105 44 D HN 0.586 nan 8.370 nan 0.000 0.425 45 K N 1.068 121.453 120.400 -0.026 0.000 2.237 45 K HA 0.291 4.610 4.320 -0.001 0.000 0.270 45 K C 0.503 176.857 176.600 -0.410 0.000 1.015 45 K CA -0.079 56.065 56.287 -0.239 0.000 0.949 45 K CB 1.261 33.555 32.500 -0.344 0.000 0.976 45 K HN 0.123 nan 8.250 nan 0.000 0.472 46 E N 2.408 122.308 120.200 -0.499 0.000 2.227 46 E HA 0.223 4.572 4.350 -0.001 0.000 0.282 46 E C -1.321 174.867 176.600 -0.687 0.000 1.015 46 E CA -0.494 55.640 56.400 -0.444 0.000 0.823 46 E CB 0.588 30.142 29.700 -0.243 0.000 1.081 46 E HN 0.247 nan 8.360 nan 0.000 0.396 47 F N 3.056 122.891 119.950 -0.191 0.000 2.495 47 F HA 0.274 4.799 4.527 -0.002 0.000 0.327 47 F C 1.213 176.976 175.800 -0.062 0.000 1.103 47 F CA -0.800 57.142 58.000 -0.097 0.000 0.949 47 F CB 1.673 40.664 39.000 -0.015 0.000 1.142 47 F HN 0.471 nan 8.300 nan 0.000 0.457 48 K N 1.137 121.657 120.400 0.200 0.000 2.217 48 K HA 0.014 4.333 4.320 -0.001 0.000 0.202 48 K C -0.018 176.733 176.600 0.253 0.000 1.051 48 K CA 1.061 57.447 56.287 0.165 0.000 0.952 48 K CB 0.242 32.816 32.500 0.124 0.000 0.736 48 K HN 0.715 nan 8.250 nan 0.000 0.453 49 S N -2.469 113.453 115.700 0.370 0.000 2.611 49 S HA 0.178 4.647 4.470 -0.001 0.000 0.268 49 S C 0.107 175.014 174.600 0.511 0.000 1.156 49 S CA -0.965 57.475 58.200 0.400 0.000 0.817 49 S CB 0.251 63.606 63.200 0.259 0.000 1.122 49 S HN 0.059 nan 8.310 nan 0.000 0.466 50 F N 1.619 121.706 119.950 0.229 0.000 2.171 50 F HA 0.004 4.529 4.527 -0.002 0.000 0.300 50 F C 1.943 177.876 175.800 0.222 0.000 1.090 50 F CA 2.171 60.251 58.000 0.133 0.000 1.293 50 F CB -0.395 38.578 39.000 -0.045 0.000 1.013 50 F HN 0.888 nan 8.300 nan 0.000 0.486 51 D N -0.123 120.400 120.400 0.205 0.000 2.149 51 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 51 D C 1.725 178.060 176.300 0.058 0.000 0.990 51 D CA 1.681 55.748 54.000 0.112 0.000 0.839 51 D CB -0.209 40.681 40.800 0.150 0.000 0.948 51 D HN 0.227 nan 8.370 nan 0.000 0.460 52 D N -1.037 119.445 120.400 0.136 0.000 2.117 52 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 52 D C 1.618 177.955 176.300 0.061 0.000 0.987 52 D CA 0.546 54.648 54.000 0.170 0.000 0.829 52 D CB -0.438 40.536 40.800 0.291 0.000 0.961 52 D HN 0.282 nan 8.370 nan 0.000 0.460 53 F N 1.603 121.387 119.950 -0.277 0.000 2.095 53 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 53 F C 2.334 177.758 175.800 -0.627 0.000 1.104 53 F CA 1.583 59.081 58.000 -0.837 0.000 1.232 53 F CB -0.097 38.401 39.000 -0.836 0.000 0.987 53 F HN -0.200 nan 8.300 nan 0.000 0.475 54 R N 0.991 121.155 120.500 -0.560 0.000 2.083 54 R HA -0.257 4.082 4.340 -0.001 0.000 0.237 54 R C 2.443 178.593 176.300 -0.249 0.000 1.137 54 R CA 2.133 57.968 56.100 -0.441 0.000 0.951 54 R CB -0.604 29.601 30.300 -0.158 0.000 0.851 54 R HN 0.371 nan 8.270 nan 0.000 0.434 55 K N -0.124 120.226 120.400 -0.082 0.000 2.063 55 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 55 K C 1.956 178.526 176.600 -0.050 0.000 1.048 55 K CA 1.598 57.911 56.287 0.043 0.000 0.928 55 K CB -0.200 32.349 32.500 0.082 0.000 0.713 55 K HN 0.299 nan 8.250 nan 0.000 0.442 56 A N 0.565 123.271 122.820 -0.191 0.000 1.902 56 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 56 A C 2.238 179.618 177.584 -0.340 0.000 1.181 56 A CA 1.634 53.554 52.037 -0.195 0.000 0.623 56 A CB -0.674 18.240 19.000 -0.143 0.000 0.818 56 A HN 0.172 nan 8.150 nan 0.000 0.443 57 V N -1.839 117.678 119.914 -0.662 0.000 2.282 57 V HA -0.339 3.781 4.120 -0.001 0.000 0.249 57 V C 2.311 178.105 176.094 -0.500 0.000 1.057 57 V CA 2.137 63.997 62.300 -0.733 0.000 1.032 57 V CB -1.140 30.034 31.823 -1.082 0.000 0.645 57 V HN 0.815 nan 8.190 nan 0.000 0.447 58 W N 0.031 121.258 121.300 -0.121 0.000 2.418 58 W HA -0.064 4.596 4.660 0.000 0.000 0.292 58 W C 2.509 179.008 176.519 -0.033 0.000 1.213 58 W CA 0.834 58.157 57.345 -0.038 0.000 1.283 58 W CB -0.196 29.258 29.460 -0.009 0.000 1.119 58 W HN 0.235 nan 8.180 nan 0.000 0.542 59 E N 0.369 120.639 120.200 0.116 0.000 2.077 59 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 59 E C 2.001 178.615 176.600 0.023 0.000 0.989 59 E CA 1.197 57.633 56.400 0.059 0.000 0.800 59 E CB -0.143 29.573 29.700 0.028 0.000 0.746 59 E HN 0.215 nan 8.360 nan 0.000 0.452 60 E N 0.387 120.568 120.200 -0.032 0.000 2.106 60 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 60 E C 2.334 178.917 176.600 -0.029 0.000 0.984 60 E CA 0.610 56.979 56.400 -0.051 0.000 0.806 60 E CB -0.225 29.413 29.700 -0.105 0.000 0.750 60 E HN 0.130 nan 8.360 nan 0.000 0.458 61 V N 2.133 122.050 119.914 0.005 0.000 2.332 61 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 61 V C 2.682 178.843 176.094 0.111 0.000 1.055 61 V CA 2.055 64.409 62.300 0.091 0.000 1.038 61 V CB -0.852 31.151 31.823 0.299 0.000 0.651 61 V HN 0.344 nan 8.190 nan 0.000 0.450 62 S N 0.258 116.028 115.700 0.117 0.000 2.399 62 S HA -0.225 4.244 4.470 -0.001 0.000 0.231 62 S C 1.780 176.408 174.600 0.046 0.000 1.022 62 S CA 1.482 59.734 58.200 0.086 0.000 0.983 62 S CB -0.397 62.848 63.200 0.074 0.000 0.803 62 S HN 0.693 nan 8.310 nan 0.000 0.480 63 K N 0.793 121.210 120.400 0.027 0.000 2.404 63 K HA 0.194 4.513 4.320 -0.001 0.000 0.194 63 K C -0.060 176.539 176.600 -0.001 0.000 1.023 63 K CA 0.172 56.464 56.287 0.008 0.000 1.094 63 K CB 0.093 32.592 32.500 -0.002 0.000 0.841 63 K HN 0.343 nan 8.250 nan 0.000 0.523 64 D N 1.394 121.793 120.400 -0.002 0.000 2.317 64 D HA 0.087 4.726 4.640 -0.001 0.000 0.234 64 D C -1.774 174.522 176.300 -0.006 0.000 1.112 64 D CA -2.478 51.509 54.000 -0.022 0.000 0.840 64 D CB 1.697 42.461 40.800 -0.060 0.000 1.078 64 D HN -0.146 nan 8.370 nan 0.000 0.486 65 P HA -0.145 nan 4.420 nan 0.000 0.215 65 P C 0.859 178.161 177.300 0.003 0.000 1.157 65 P CA 1.119 64.219 63.100 0.000 0.000 0.868 65 P CB 0.527 32.224 31.700 -0.005 0.000 0.788 66 E N -0.481 119.710 120.200 -0.015 0.000 2.208 66 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 66 E C 2.223 178.825 176.600 0.005 0.000 0.988 66 E CA 0.804 57.196 56.400 -0.013 0.000 0.828 66 E CB -0.336 29.340 29.700 -0.039 0.000 0.763 66 E HN 0.368 nan 8.360 nan 0.000 0.478 67 L N 0.681 121.901 121.223 -0.005 0.000 2.253 67 L HA -0.020 4.319 4.340 -0.001 0.000 0.205 67 L C 2.617 179.572 176.870 0.142 0.000 1.078 67 L CA 0.971 55.844 54.840 0.055 0.000 0.805 67 L CB -0.310 41.706 42.059 -0.071 0.000 0.963 67 L HN 0.062 nan 8.230 nan 0.000 0.459 68 S N 0.633 116.391 115.700 0.096 0.000 2.414 68 S HA -0.150 4.319 4.470 -0.001 0.000 0.227 68 S C 1.941 176.590 174.600 0.081 0.000 1.022 68 S CA 0.661 58.923 58.200 0.103 0.000 0.958 68 S CB -0.335 62.912 63.200 0.078 0.000 0.797 68 S HN 0.474 nan 8.310 nan 0.000 0.493 69 K N 1.990 122.427 120.400 0.063 0.000 2.218 69 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 69 K C 0.775 177.411 176.600 0.060 0.000 1.046 69 K CA 1.908 58.226 56.287 0.051 0.000 0.933 69 K CB -0.832 31.691 32.500 0.038 0.000 0.728 69 K HN 0.530 nan 8.250 nan 0.000 0.454 70 N N 0.540 119.289 118.700 0.081 0.000 2.313 70 N HA 0.200 4.940 4.740 -0.001 0.000 0.207 70 N C -0.825 174.734 175.510 0.080 0.000 1.141 70 N CA -0.182 52.918 53.050 0.082 0.000 0.830 70 N CB 0.267 38.814 38.487 0.101 0.000 1.008 70 N HN 0.082 nan 8.380 nan 0.000 0.481 71 L N 0.510 121.780 121.223 0.078 0.000 2.342 71 L HA 0.347 4.686 4.340 -0.001 0.000 0.271 71 L C 0.197 177.102 176.870 0.058 0.000 1.008 71 L CA -1.154 53.729 54.840 0.072 0.000 0.818 71 L CB 1.769 43.877 42.059 0.082 0.000 1.296 71 L HN 0.235 nan 8.230 nan 0.000 0.427 72 N N 1.573 120.304 118.700 0.052 0.000 2.379 72 N HA 0.276 5.015 4.740 -0.001 0.000 0.260 72 N C -2.172 173.359 175.510 0.035 0.000 1.254 72 N CA -1.167 51.905 53.050 0.037 0.000 0.958 72 N CB 0.937 39.441 38.487 0.028 0.000 1.208 72 N HN 0.233 nan 8.380 nan 0.000 0.532 73 P HA -0.132 nan 4.420 nan 0.000 0.216 73 P C 0.903 178.217 177.300 0.024 0.000 1.150 73 P CA 1.337 64.450 63.100 0.021 0.000 0.843 73 P CB 0.084 31.792 31.700 0.013 0.000 0.787 74 S N -0.881 114.832 115.700 0.020 0.000 2.368 74 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 74 S C 1.855 176.489 174.600 0.057 0.000 1.029 74 S CA 1.204 59.418 58.200 0.023 0.000 0.988 74 S CB -1.041 62.155 63.200 -0.007 0.000 0.838 74 S HN 0.186 nan 8.310 nan 0.000 0.462 75 N N 1.224 119.966 118.700 0.070 0.000 2.244 75 N HA 0.012 4.751 4.740 -0.001 0.000 0.183 75 N C 1.546 177.100 175.510 0.072 0.000 1.016 75 N CA 0.838 53.948 53.050 0.100 0.000 0.866 75 N CB -0.148 38.400 38.487 0.103 0.000 0.980 75 N HN 0.411 nan 8.380 nan 0.000 0.430 76 K N 0.182 120.616 120.400 0.057 0.000 2.063 76 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 76 K C 2.043 178.662 176.600 0.031 0.000 1.048 76 K CA 1.257 57.573 56.287 0.048 0.000 0.928 76 K CB -0.088 32.436 32.500 0.040 0.000 0.713 76 K HN 0.068 nan 8.250 nan 0.000 0.442 77 S N 0.682 116.398 115.700 0.025 0.000 2.370 77 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 77 S C 2.119 176.706 174.600 -0.022 0.000 1.033 77 S CA 1.351 59.552 58.200 0.002 0.000 1.011 77 S CB -0.168 63.039 63.200 0.012 0.000 0.852 77 S HN 0.221 nan 8.310 nan 0.000 0.457 78 S N 1.163 116.886 115.700 0.038 0.000 2.345 78 S HA -0.101 4.368 4.470 -0.001 0.000 0.220 78 S C 2.270 176.860 174.600 -0.018 0.000 1.031 78 S CA 1.466 59.704 58.200 0.063 0.000 0.996 78 S CB -0.502 62.824 63.200 0.210 0.000 0.882 78 S HN 0.557 nan 8.310 nan 0.000 0.445 79 V N -0.023 119.901 119.914 0.017 0.000 2.626 79 V HA -0.050 4.069 4.120 -0.001 0.000 0.252 79 V C 1.920 178.044 176.094 0.050 0.000 1.067 79 V CA 1.822 64.163 62.300 0.068 0.000 1.081 79 V CB -1.118 30.793 31.823 0.147 0.000 0.686 79 V HN 0.312 nan 8.190 nan 0.000 0.468 80 S N 0.349 116.045 115.700 -0.006 0.000 2.399 80 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 80 S C 1.769 176.318 174.600 -0.085 0.000 1.022 80 S CA 1.544 59.727 58.200 -0.029 0.000 0.983 80 S CB -0.352 62.828 63.200 -0.035 0.000 0.803 80 S HN 0.700 nan 8.310 nan 0.000 0.480 81 K N 0.371 120.646 120.400 -0.208 0.000 2.487 81 K HA 0.151 4.470 4.320 -0.001 0.000 0.192 81 K C 1.242 177.720 176.600 -0.204 0.000 1.027 81 K CA 0.530 56.604 56.287 -0.356 0.000 1.054 81 K CB 0.059 32.013 32.500 -0.909 0.000 0.824 81 K HN 0.436 nan 8.250 nan 0.000 0.510 82 G N 1.387 110.175 108.800 -0.020 0.000 2.148 82 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 82 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 82 G C -0.167 174.903 174.900 0.284 0.000 0.981 82 G CA -0.007 45.182 45.100 0.148 0.000 0.670 82 G HN 0.165 nan 8.290 nan 0.000 0.528 83 Y N 0.951 121.269 120.300 0.029 0.000 2.336 83 Y HA 0.635 5.184 4.550 -0.002 0.000 0.331 83 Y C 1.117 176.831 175.900 -0.310 0.000 1.211 83 Y CA -1.277 56.774 58.100 -0.081 0.000 1.346 83 Y CB 1.020 39.429 38.460 -0.086 0.000 1.271 83 Y HN 0.137 nan 8.280 nan 0.000 0.538 84 S N 4.734 120.225 115.700 -0.349 0.000 2.564 84 S HA 0.272 4.741 4.470 -0.001 0.000 0.278 84 S C -2.430 171.721 174.600 -0.748 0.000 1.333 84 S CA -1.250 56.353 58.200 -0.995 0.000 1.048 84 S CB 0.170 63.022 63.200 -0.580 0.000 0.900 84 S HN 0.338 nan 8.310 nan 0.000 0.505 85 P HA 0.205 nan 4.420 nan 0.000 0.275 85 P C -0.707 176.472 177.300 -0.201 0.000 1.228 85 P CA -0.334 62.574 63.100 -0.320 0.000 0.786 85 P CB 0.200 31.748 31.700 -0.253 0.000 0.927 86 F N 0.711 120.617 119.950 -0.072 0.000 2.471 86 F HA 0.145 4.671 4.527 -0.001 0.000 0.353 86 F C 1.919 177.643 175.800 -0.126 0.000 1.113 86 F CA 0.472 58.406 58.000 -0.110 0.000 1.262 86 F CB 0.134 39.088 39.000 -0.077 0.000 1.146 86 F HN 0.261 nan 8.300 nan 0.000 0.578 87 T N 1.087 115.517 114.554 -0.206 0.000 2.816 87 T HA 0.440 4.789 4.350 -0.001 0.000 0.282 87 T C -2.536 172.120 174.700 -0.073 0.000 0.993 87 T CA -2.050 59.840 62.100 -0.349 0.000 0.994 87 T CB 0.870 69.346 68.868 -0.654 0.000 1.025 87 T HN 0.196 nan 8.240 nan 0.000 0.529 88 P HA 0.116 nan 4.420 nan 0.000 0.266 88 P C 0.773 178.051 177.300 -0.036 0.000 1.193 88 P CA -0.352 62.737 63.100 -0.019 0.000 0.770 88 P CB 0.497 32.194 31.700 -0.006 0.000 0.836 89 K N 3.388 123.774 120.400 -0.023 0.000 2.113 89 K HA -0.266 4.053 4.320 -0.001 0.000 0.208 89 K C 1.247 177.829 176.600 -0.028 0.000 1.047 89 K CA 2.213 58.485 56.287 -0.024 0.000 0.928 89 K CB -0.348 32.139 32.500 -0.022 0.000 0.716 89 K HN 0.483 nan 8.250 nan 0.000 0.446 90 N N 0.056 118.740 118.700 -0.027 0.000 2.550 90 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 90 N C 0.882 176.372 175.510 -0.034 0.000 1.110 90 N CA 0.894 53.929 53.050 -0.025 0.000 0.912 90 N CB 0.071 38.548 38.487 -0.017 0.000 0.968 90 N HN 0.276 nan 8.380 nan 0.000 0.448 91 Q N -0.186 119.582 119.800 -0.052 0.000 2.282 91 Q HA 0.182 4.521 4.340 -0.001 0.000 0.206 91 Q C -0.216 175.732 176.000 -0.086 0.000 0.878 91 Q CA 0.121 55.880 55.803 -0.073 0.000 0.944 91 Q CB 0.499 29.175 28.738 -0.104 0.000 1.100 91 Q HN 0.651 nan 8.270 nan 0.000 0.509 92 Q N 0.266 120.025 119.800 -0.068 0.000 2.260 92 Q HA 0.425 4.765 4.340 -0.001 0.000 0.242 92 Q C -0.623 175.355 176.000 -0.037 0.000 0.932 92 Q CA -0.305 55.463 55.803 -0.057 0.000 0.891 92 Q CB 1.964 30.682 28.738 -0.032 0.000 1.222 92 Q HN -0.150 nan 8.270 nan 0.000 0.453 93 V N 2.100 121.995 119.914 -0.032 0.000 2.398 93 V HA 0.421 4.540 4.120 -0.001 0.000 0.282 93 V C 0.639 176.722 176.094 -0.018 0.000 1.014 93 V CA 0.259 62.545 62.300 -0.023 0.000 0.838 93 V CB 0.381 32.191 31.823 -0.021 0.000 1.018 93 V HN 1.100 nan 8.190 nan 0.000 0.432 94 G N 4.834 113.625 108.800 -0.014 0.000 2.596 94 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.304 94 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.304 94 G C 1.109 176.005 174.900 -0.006 0.000 1.189 94 G CA 0.616 45.709 45.100 -0.010 0.000 0.986 94 G HN 1.422 nan 8.290 nan 0.000 0.548 95 G N 0.235 109.030 108.800 -0.008 0.000 2.679 95 G HA2 0.251 4.210 3.960 -0.001 0.000 0.212 95 G HA3 0.251 4.210 3.960 -0.001 0.000 0.212 95 G C 0.928 175.819 174.900 -0.014 0.000 1.137 95 G CA 0.916 46.013 45.100 -0.005 0.000 0.787 95 G HN 0.658 nan 8.290 nan 0.000 0.534 96 R N 0.546 121.033 120.500 -0.022 0.000 2.235 96 R HA 0.369 4.709 4.340 -0.001 0.000 0.338 96 R C 0.245 176.512 176.300 -0.055 0.000 1.087 96 R CA -0.060 56.016 56.100 -0.040 0.000 0.948 96 R CB 0.674 30.957 30.300 -0.028 0.000 1.099 96 R HN 0.122 nan 8.270 nan 0.000 0.483 97 K N 0.906 121.257 120.400 -0.081 0.000 2.438 97 K HA 0.104 4.423 4.320 -0.001 0.000 0.206 97 K C 0.126 176.610 176.600 -0.193 0.000 1.081 97 K CA -0.002 56.257 56.287 -0.046 0.000 1.053 97 K CB 1.312 33.898 32.500 0.143 0.000 0.908 97 K HN 0.327 nan 8.250 nan 0.000 0.556 98 V N -2.061 117.658 119.914 -0.325 0.000 2.960 98 V HA 0.475 4.594 4.120 -0.001 0.000 0.315 98 V C -0.442 175.450 176.094 -0.336 0.000 1.087 98 V CA -1.341 60.686 62.300 -0.455 0.000 0.982 98 V CB 0.727 32.207 31.823 -0.572 0.000 1.039 98 V HN 0.008 nan 8.190 nan 0.000 0.437 99 Y N 1.008 121.159 120.300 -0.248 0.000 2.712 99 Y HA 0.285 4.834 4.550 -0.001 0.000 0.333 99 Y C 0.934 176.848 175.900 0.023 0.000 1.225 99 Y CA 0.693 58.730 58.100 -0.105 0.000 1.499 99 Y CB 0.195 38.594 38.460 -0.102 0.000 1.288 99 Y HN 0.681 nan 8.280 nan 0.000 0.575 100 E N 3.333 123.658 120.200 0.207 0.000 2.195 100 E HA 0.444 4.793 4.350 -0.001 0.000 0.271 100 E C -1.151 175.557 176.600 0.180 0.000 0.923 100 E CA -0.858 55.665 56.400 0.206 0.000 0.790 100 E CB 1.747 31.579 29.700 0.220 0.000 1.155 100 E HN 0.450 nan 8.360 nan 0.000 0.402 101 L N 2.847 124.221 121.223 0.251 0.000 2.292 101 L HA 0.340 4.680 4.340 -0.001 0.000 0.284 101 L C -0.245 176.691 176.870 0.110 0.000 1.065 101 L CA -0.527 54.439 54.840 0.211 0.000 0.806 101 L CB 0.385 42.665 42.059 0.368 0.000 1.175 101 L HN 0.525 nan 8.230 nan 0.000 0.431 102 H N 1.647 120.619 119.070 -0.165 0.000 2.495 102 H HA 0.394 4.950 4.556 -0.001 0.000 0.348 102 H C -1.087 174.111 175.328 -0.216 0.000 1.113 102 H CA -0.711 55.228 56.048 -0.182 0.000 1.195 102 H CB 0.986 30.535 29.762 -0.354 0.000 1.521 102 H HN 0.461 nan 8.280 nan 0.000 0.509 103 H N 3.416 122.238 119.070 -0.414 0.000 2.652 103 H HA 0.094 4.649 4.556 -0.001 0.000 0.298 103 H C 0.498 175.395 175.328 -0.718 0.000 1.076 103 H CA -0.099 55.670 56.048 -0.464 0.000 1.360 103 H CB 1.094 30.673 29.762 -0.306 0.000 1.421 103 H HN 0.820 nan 8.280 nan 0.000 0.464 104 D N 2.577 122.718 120.400 -0.432 0.000 2.092 104 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 104 D C 0.498 176.741 176.300 -0.095 0.000 0.994 104 D CA 1.134 54.977 54.000 -0.261 0.000 0.828 104 D CB 0.287 41.031 40.800 -0.093 0.000 0.963 104 D HN 0.405 nan 8.370 nan 0.000 0.450 105 K N 0.370 120.738 120.400 -0.054 0.000 2.285 105 K HA 0.248 4.567 4.320 -0.001 0.000 0.286 105 K C -2.577 174.009 176.600 -0.022 0.000 1.072 105 K CA -1.918 54.357 56.287 -0.021 0.000 0.913 105 K CB 1.287 33.775 32.500 -0.019 0.000 1.067 105 K HN -0.071 nan 8.250 nan 0.000 0.479 106 P HA -0.091 nan 4.420 nan 0.000 0.266 106 P C 0.788 178.032 177.300 -0.093 0.000 1.195 106 P CA -0.297 62.805 63.100 0.002 0.000 0.768 106 P CB 0.426 32.167 31.700 0.068 0.000 0.838 107 I N 2.015 122.461 120.570 -0.207 0.000 2.208 107 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 107 I C 2.155 178.180 176.117 -0.152 0.000 1.097 107 I CA 2.136 63.276 61.300 -0.266 0.000 1.363 107 I CB -2.111 35.636 38.000 -0.422 0.000 1.051 107 I HN 0.383 nan 8.210 nan 0.000 0.413 108 S N 0.349 115.979 115.700 -0.116 0.000 2.440 108 S HA -0.212 4.257 4.470 -0.001 0.000 0.238 108 S C 1.599 176.168 174.600 -0.051 0.000 1.010 108 S CA 0.973 59.128 58.200 -0.075 0.000 0.972 108 S CB -0.521 62.645 63.200 -0.058 0.000 0.774 108 S HN 0.608 nan 8.310 nan 0.000 0.501 109 Q N 0.234 120.006 119.800 -0.047 0.000 2.188 109 Q HA 0.433 4.772 4.340 -0.001 0.000 0.212 109 Q C 1.011 176.989 176.000 -0.037 0.000 0.846 109 Q CA 0.217 56.002 55.803 -0.030 0.000 0.989 109 Q CB 0.635 29.366 28.738 -0.011 0.000 1.114 109 Q HN 0.720 nan 8.270 nan 0.000 0.488 110 G N -0.274 108.493 108.800 -0.056 0.000 2.175 110 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 110 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 110 G C 0.420 175.281 174.900 -0.064 0.000 0.982 110 G CA -0.422 44.645 45.100 -0.054 0.000 0.641 110 G HN 0.526 nan 8.290 nan 0.000 0.527 111 G N -0.145 108.605 108.800 -0.084 0.000 2.554 111 G HA2 0.451 4.410 3.960 -0.001 0.000 0.238 111 G HA3 0.451 4.410 3.960 -0.001 0.000 0.238 111 G C 0.101 174.928 174.900 -0.121 0.000 1.259 111 G CA -0.186 44.862 45.100 -0.087 0.000 0.843 111 G HN 0.294 nan 8.290 nan 0.000 0.582 112 E N 0.695 120.848 120.200 -0.078 0.000 2.313 112 E HA 0.092 4.441 4.350 -0.001 0.000 0.276 112 E C 1.344 177.864 176.600 -0.133 0.000 1.031 112 E CA -0.479 55.877 56.400 -0.074 0.000 0.857 112 E CB 1.794 31.487 29.700 -0.011 0.000 1.040 112 E HN 0.132 nan 8.360 nan 0.000 0.408 113 V N 2.625 122.406 119.914 -0.222 0.000 2.379 113 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 113 V C 0.925 176.825 176.094 -0.323 0.000 1.044 113 V CA 1.617 63.649 62.300 -0.448 0.000 1.036 113 V CB -0.434 31.026 31.823 -0.604 0.000 0.664 113 V HN 0.637 nan 8.190 nan 0.000 0.453 114 Y N -1.488 118.785 120.300 -0.045 0.000 2.584 114 Y HA 0.355 4.904 4.550 -0.002 0.000 0.254 114 Y C 0.651 176.445 175.900 -0.177 0.000 1.177 114 Y CA -0.824 57.155 58.100 -0.201 0.000 1.216 114 Y CB 0.396 38.779 38.460 -0.129 0.000 1.172 114 Y HN 0.114 nan 8.280 nan 0.000 0.529 115 D N 1.071 121.484 120.400 0.023 0.000 2.336 115 D HA 0.078 4.717 4.640 -0.001 0.000 0.249 115 D C 0.982 177.281 176.300 -0.003 0.000 1.213 115 D CA 0.228 54.241 54.000 0.021 0.000 0.870 115 D CB 0.861 41.677 40.800 0.025 0.000 1.076 115 D HN 0.321 nan 8.370 nan 0.000 0.483 116 M N 2.016 121.626 119.600 0.018 0.000 2.358 116 M HA -0.130 4.350 4.480 -0.001 0.000 0.264 116 M C 0.889 177.210 176.300 0.035 0.000 1.064 116 M CA 0.884 56.214 55.300 0.050 0.000 1.093 116 M CB 0.163 32.830 32.600 0.112 0.000 1.401 116 M HN 0.257 nan 8.290 nan 0.000 0.440 117 D N -0.067 120.347 120.400 0.024 0.000 2.348 117 D HA -0.085 4.554 4.640 -0.001 0.000 0.216 117 D C 1.123 177.426 176.300 0.005 0.000 0.970 117 D CA 0.948 54.958 54.000 0.017 0.000 0.889 117 D CB -0.335 40.475 40.800 0.016 0.000 0.912 117 D HN 0.319 nan 8.370 nan 0.000 0.524 118 N N -0.137 118.560 118.700 -0.005 0.000 2.230 118 N HA 0.120 4.859 4.740 -0.001 0.000 0.202 118 N C -0.484 174.973 175.510 -0.088 0.000 1.119 118 N CA 0.005 53.040 53.050 -0.025 0.000 0.851 118 N CB 0.451 38.942 38.487 0.005 0.000 0.990 118 N HN 0.018 nan 8.380 nan 0.000 0.497 119 I N 0.767 121.291 120.570 -0.077 0.000 2.493 119 I HA 0.452 4.621 4.170 -0.001 0.000 0.298 119 I C -0.156 175.944 176.117 -0.029 0.000 0.998 119 I CA -0.950 60.273 61.300 -0.128 0.000 1.137 119 I CB 1.529 39.502 38.000 -0.046 0.000 1.310 119 I HN -0.172 nan 8.210 nan 0.000 0.445 120 R N 4.212 124.699 120.500 -0.023 0.000 2.795 120 R HA 0.622 4.961 4.340 -0.001 0.000 0.275 120 R C -1.281 175.067 176.300 0.079 0.000 0.981 120 R CA -0.999 55.142 56.100 0.068 0.000 0.917 120 R CB 2.268 32.645 30.300 0.130 0.000 1.202 120 R HN 0.287 nan 8.270 nan 0.000 0.469 121 V N 1.921 121.885 119.914 0.084 0.000 2.407 121 V HA 0.440 4.559 4.120 -0.001 0.000 0.278 121 V C 0.514 176.634 176.094 0.043 0.000 1.037 121 V CA -0.393 61.947 62.300 0.066 0.000 0.900 121 V CB 1.333 33.134 31.823 -0.037 0.000 0.983 121 V HN 0.958 nan 8.190 nan 0.000 0.459 122 T N 0.364 114.953 114.554 0.058 0.000 2.907 122 T HA 0.638 4.987 4.350 -0.001 0.000 0.292 122 T C -0.087 174.662 174.700 0.081 0.000 1.043 122 T CA -0.530 61.578 62.100 0.013 0.000 1.003 122 T CB 1.796 70.566 68.868 -0.162 0.000 1.084 122 T HN 0.751 nan 8.240 nan 0.000 0.483 123 T N -0.273 114.295 114.554 0.023 0.000 2.882 123 T HA 0.396 4.745 4.350 -0.001 0.000 0.287 123 T C -1.824 172.857 174.700 -0.031 0.000 1.014 123 T CA -1.578 60.464 62.100 -0.097 0.000 1.049 123 T CB 0.474 69.261 68.868 -0.134 0.000 1.001 123 T HN 0.301 nan 8.240 nan 0.000 0.525 124 P HA -0.131 nan 4.420 nan 0.000 0.215 124 P C 1.594 178.903 177.300 0.014 0.000 1.157 124 P CA 1.231 64.335 63.100 0.006 0.000 0.874 124 P CB 0.073 31.748 31.700 -0.042 0.000 0.790 125 K N -0.472 119.916 120.400 -0.020 0.000 2.009 125 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 125 K C 2.336 178.934 176.600 -0.002 0.000 1.049 125 K CA 1.502 57.781 56.287 -0.015 0.000 0.929 125 K CB -0.233 32.251 32.500 -0.026 0.000 0.714 125 K HN -0.217 nan 8.250 nan 0.000 0.440 126 R N 0.293 120.792 120.500 -0.002 0.000 2.073 126 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 126 R C 2.154 178.460 176.300 0.011 0.000 1.134 126 R CA 2.090 58.185 56.100 -0.008 0.000 0.952 126 R CB -0.861 29.426 30.300 -0.021 0.000 0.850 126 R HN 0.493 nan 8.270 nan 0.000 0.433 127 H N -0.845 118.172 119.070 -0.088 0.000 2.352 127 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 127 H C 1.926 177.243 175.328 -0.019 0.000 1.097 127 H CA 1.685 57.675 56.048 -0.096 0.000 1.311 127 H CB 0.056 29.814 29.762 -0.006 0.000 1.377 127 H HN 0.201 nan 8.280 nan 0.000 0.504 128 I N 0.573 121.167 120.570 0.039 0.000 2.252 128 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 128 I C 2.010 178.123 176.117 -0.007 0.000 1.102 128 I CA 1.184 62.475 61.300 -0.015 0.000 1.385 128 I CB -0.140 37.851 38.000 -0.015 0.000 1.064 128 I HN 0.281 nan 8.210 nan 0.000 0.414 129 D N 0.848 121.240 120.400 -0.015 0.000 2.117 129 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 129 D C 2.247 178.515 176.300 -0.053 0.000 0.987 129 D CA 1.312 55.297 54.000 -0.026 0.000 0.829 129 D CB -0.212 40.573 40.800 -0.026 0.000 0.961 129 D HN 0.295 nan 8.370 nan 0.000 0.460 130 I N 0.599 121.105 120.570 -0.106 0.000 2.194 130 I HA -0.279 3.890 4.170 -0.001 0.000 0.246 130 I C 2.049 178.028 176.117 -0.229 0.000 1.093 130 I CA 1.225 62.399 61.300 -0.210 0.000 1.355 130 I CB -0.199 37.565 38.000 -0.393 0.000 1.046 130 I HN 0.161 nan 8.210 nan 0.000 0.413 131 H N 0.221 119.268 119.070 -0.039 0.000 2.551 131 H HA 0.130 4.686 4.556 -0.001 0.000 0.266 131 H C 1.660 176.971 175.328 -0.029 0.000 0.977 131 H CA 0.521 56.551 56.048 -0.030 0.000 1.163 131 H CB 0.117 29.833 29.762 -0.077 0.000 1.381 131 H HN 0.318 nan 8.280 nan 0.000 0.581 132 R N 0.468 120.998 120.500 0.051 0.000 2.317 132 R HA 0.163 4.502 4.340 -0.001 0.000 0.208 132 R C 0.578 176.884 176.300 0.011 0.000 0.914 132 R CA 0.410 56.525 56.100 0.024 0.000 1.060 132 R CB 0.617 30.921 30.300 0.008 0.000 1.015 132 R HN 0.303 nan 8.270 nan 0.000 0.498 133 G N 0.000 108.802 108.800 0.003 0.000 5.446 133 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 133 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 133 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925