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 2v68_1_M DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.345 55.300 0.075 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.678 121.649 119.914 0.094 0.000 2.384 3 V HA 0.336 4.456 4.120 0.000 0.000 0.287 3 V C -0.630 175.552 176.094 0.147 0.000 1.020 3 V CA -0.398 61.973 62.300 0.117 0.000 0.850 3 V CB 1.792 33.655 31.823 0.065 0.000 0.987 3 V HN 0.843 nan 8.190 nan 0.000 0.436 4 W N 4.347 125.658 121.300 0.017 0.000 2.446 4 W HA 0.131 4.791 4.660 0.000 0.000 0.316 4 W C 0.505 177.032 176.519 0.013 0.000 1.376 4 W CA 0.154 57.513 57.345 0.022 0.000 1.300 4 W CB 1.131 30.613 29.460 0.038 0.000 1.351 4 W HN 0.596 nan 8.180 nan 0.000 0.530 5 T N 8.172 122.510 114.554 -0.360 0.000 2.870 5 T HA 0.110 4.460 4.350 0.000 0.000 0.300 5 T C -1.064 173.552 174.700 -0.141 0.000 0.989 5 T CA -1.222 60.749 62.100 -0.215 0.000 1.139 5 T CB 1.230 69.952 68.868 -0.243 0.000 0.920 5 T HN 0.373 nan 8.240 nan 0.000 0.537 6 P HA 0.160 nan 4.420 nan 0.000 0.251 6 P C -0.197 177.091 177.300 -0.021 0.000 1.223 6 P CA 0.055 63.165 63.100 0.017 0.000 0.796 6 P CB 0.237 31.960 31.700 0.038 0.000 1.068 7 V N 1.331 121.212 119.914 -0.055 0.000 2.370 7 V HA 0.213 4.333 4.120 0.000 0.000 0.279 7 V C 0.415 176.466 176.094 -0.072 0.000 1.029 7 V CA -0.603 61.664 62.300 -0.054 0.000 0.870 7 V CB -0.322 31.470 31.823 -0.052 0.000 0.984 7 V HN 0.155 nan 8.190 nan 0.000 0.451 8 N N 3.687 122.357 118.700 -0.051 0.000 2.714 8 N HA -0.237 4.503 4.740 0.000 0.000 0.252 8 N C 0.344 175.826 175.510 -0.045 0.000 1.014 8 N CA 0.897 53.923 53.050 -0.040 0.000 0.735 8 N CB -0.818 37.634 38.487 -0.058 0.000 0.924 8 N HN 0.880 nan 8.380 nan 0.000 0.540 9 N N 0.090 118.769 118.700 -0.036 0.000 2.553 9 N HA 0.029 4.769 4.740 0.000 0.000 0.298 9 N C -0.772 174.756 175.510 0.031 0.000 1.596 9 N CA -0.448 52.579 53.050 -0.038 0.000 0.910 9 N CB 0.307 38.713 38.487 -0.136 0.000 1.336 9 N HN 0.081 nan 8.380 nan 0.000 0.497 10 K N 0.960 121.398 120.400 0.064 0.000 2.355 10 K HA 0.136 4.456 4.320 0.000 0.000 0.270 10 K C 0.298 177.008 176.600 0.184 0.000 1.003 10 K CA 0.262 56.572 56.287 0.038 0.000 0.957 10 K CB 0.938 33.390 32.500 -0.081 0.000 0.939 10 K HN 0.264 nan 8.250 nan 0.000 0.482 11 M N 1.242 120.929 119.600 0.146 0.000 2.821 11 M HA 0.379 4.860 4.480 0.000 0.000 0.304 11 M C -0.152 176.284 176.300 0.227 0.000 1.233 11 M CA -0.586 54.833 55.300 0.198 0.000 0.851 11 M CB 0.703 33.401 32.600 0.162 0.000 1.723 11 M HN 0.466 nan 8.290 nan 0.000 0.493 12 F N 0.699 120.759 119.950 0.183 0.000 2.619 12 F HA 0.210 4.737 4.527 0.000 0.000 0.382 12 F C 0.348 176.196 175.800 0.079 0.000 1.466 12 F CA -0.010 58.072 58.000 0.136 0.000 1.137 12 F CB 0.463 39.540 39.000 0.129 0.000 1.205 12 F HN 0.535 nan 8.300 nan 0.000 0.525 13 E N -0.962 119.328 120.200 0.150 0.000 3.365 13 E HA -0.249 4.101 4.350 0.000 0.000 0.286 13 E C 0.040 176.702 176.600 0.103 0.000 1.466 13 E CA 1.182 57.628 56.400 0.075 0.000 1.995 13 E CB -1.097 28.585 29.700 -0.030 0.000 1.981 13 E HN 0.182 nan 8.360 nan 0.000 0.495 14 T N 0.974 115.510 114.554 -0.030 0.000 2.871 14 T HA 0.223 4.573 4.350 0.000 0.000 0.296 14 T C 0.964 175.613 174.700 -0.085 0.000 0.998 14 T CA 1.225 63.204 62.100 -0.202 0.000 1.162 14 T CB -0.498 68.078 68.868 -0.486 0.000 0.947 14 T HN 0.448 nan 8.240 nan 0.000 0.536 15 F N 0.000 120.023 119.950 0.120 0.000 2.544 15 F HA -0.311 4.216 4.527 0.000 0.000 0.389 15 F C 1.997 177.883 175.800 0.143 0.000 0.588 15 F CA 0.415 58.463 58.000 0.081 0.000 1.461 15 F CB -2.107 36.863 39.000 -0.050 0.000 1.995 15 F HN 0.670 nan 8.300 nan 0.000 0.282 16 S N -0.957 114.968 115.700 0.374 0.000 2.522 16 S HA -0.061 4.409 4.470 0.000 0.000 0.227 16 S C 0.965 175.695 174.600 0.217 0.000 0.986 16 S CA 0.903 59.280 58.200 0.296 0.000 0.929 16 S CB -0.358 63.025 63.200 0.305 0.000 0.769 16 S HN 0.510 nan 8.310 nan 0.000 0.529 17 Y N 1.557 121.977 120.300 0.199 0.000 2.482 17 Y HA 0.472 5.022 4.550 0.000 0.000 0.270 17 Y C 0.875 176.874 175.900 0.164 0.000 1.152 17 Y CA -0.538 57.679 58.100 0.196 0.000 1.292 17 Y CB -0.120 38.436 38.460 0.160 0.000 1.070 17 Y HN 0.221 nan 8.280 nan 0.000 0.528 18 L N 0.628 122.004 121.223 0.255 0.000 2.416 18 L HA 0.369 4.709 4.340 0.000 0.000 0.262 18 L C -2.004 174.923 176.870 0.095 0.000 1.093 18 L CA -2.289 52.637 54.840 0.143 0.000 0.801 18 L CB 0.319 42.423 42.059 0.075 0.000 1.191 18 L HN -0.149 nan 8.230 nan 0.000 0.459 19 P HA 0.109 nan 4.420 nan 0.000 0.268 19 P C -2.483 174.829 177.300 0.019 0.000 1.208 19 P CA -0.795 62.329 63.100 0.039 0.000 0.777 19 P CB -0.374 31.337 31.700 0.018 0.000 0.875 20 P HA 0.016 nan 4.420 nan 0.000 0.264 20 P C -0.315 176.972 177.300 -0.021 0.000 1.183 20 P CA 0.421 63.532 63.100 0.018 0.000 0.763 20 P CB 0.186 31.904 31.700 0.029 0.000 0.807 21 L N 2.668 123.864 121.223 -0.044 0.000 2.455 21 L HA 0.099 4.439 4.340 0.000 0.000 0.272 21 L C 1.437 178.277 176.870 -0.051 0.000 1.174 21 L CA -0.096 54.686 54.840 -0.096 0.000 0.869 21 L CB -0.140 41.818 42.059 -0.169 0.000 1.130 21 L HN 0.473 nan 8.230 nan 0.000 0.474 22 T N -1.892 112.626 114.554 -0.060 0.000 2.766 22 T HA 0.052 4.402 4.350 0.000 0.000 0.295 22 T C 0.828 175.512 174.700 -0.028 0.000 1.024 22 T CA -0.805 61.273 62.100 -0.037 0.000 1.018 22 T CB 1.096 69.941 68.868 -0.039 0.000 1.002 22 T HN 0.491 nan 8.240 nan 0.000 0.532 23 D N -0.045 120.347 120.400 -0.013 0.000 2.149 23 D HA -0.114 4.526 4.640 0.000 0.000 0.198 23 D C 1.852 178.150 176.300 -0.003 0.000 0.990 23 D CA 1.427 55.427 54.000 0.000 0.000 0.839 23 D CB -0.216 40.584 40.800 0.000 0.000 0.948 23 D HN 0.894 nan 8.370 nan 0.000 0.460 24 E N 0.332 120.522 120.200 -0.016 0.000 2.106 24 E HA -0.175 4.175 4.350 0.000 0.000 0.192 24 E C 1.884 178.461 176.600 -0.038 0.000 0.984 24 E CA 0.764 57.151 56.400 -0.021 0.000 0.806 24 E CB 0.136 29.822 29.700 -0.025 0.000 0.750 24 E HN 0.307 nan 8.360 nan 0.000 0.458 25 Q N 0.092 119.852 119.800 -0.068 0.000 2.123 25 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 25 Q C 2.304 178.229 176.000 -0.126 0.000 0.966 25 Q CA 1.235 56.962 55.803 -0.127 0.000 0.845 25 Q CB 0.015 28.644 28.738 -0.181 0.000 0.907 25 Q HN 0.394 nan 8.270 nan 0.000 0.439 26 I N 0.698 121.235 120.570 -0.055 0.000 2.179 26 I HA -0.293 3.877 4.170 0.000 0.000 0.242 26 I C 2.446 178.628 176.117 0.107 0.000 1.088 26 I CA 1.034 62.371 61.300 0.063 0.000 1.357 26 I CB -0.426 37.658 38.000 0.141 0.000 1.051 26 I HN 0.160 nan 8.210 nan 0.000 0.409 27 A N 0.747 123.604 122.820 0.060 0.000 1.908 27 A HA -0.226 4.094 4.320 0.000 0.000 0.218 27 A C 2.527 180.150 177.584 0.065 0.000 1.181 27 A CA 2.041 54.116 52.037 0.062 0.000 0.627 27 A CB -0.894 18.127 19.000 0.035 0.000 0.818 27 A HN 0.461 nan 8.150 nan 0.000 0.445 28 A N -1.255 121.583 122.820 0.030 0.000 1.933 28 A HA -0.171 4.149 4.320 0.000 0.000 0.218 28 A C 2.108 179.742 177.584 0.083 0.000 1.175 28 A CA 1.644 53.697 52.037 0.028 0.000 0.628 28 A CB -0.403 18.577 19.000 -0.033 0.000 0.814 28 A HN 0.515 nan 8.150 nan 0.000 0.444 29 Q N -0.292 119.565 119.800 0.094 0.000 2.119 29 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 29 Q C 2.314 178.516 176.000 0.337 0.000 0.972 29 Q CA 1.503 57.446 55.803 0.233 0.000 0.847 29 Q CB -0.788 28.099 28.738 0.248 0.000 0.903 29 Q HN 0.501 nan 8.270 nan 0.000 0.433 30 V N 1.910 121.980 119.914 0.259 0.000 2.343 30 V HA -0.223 3.897 4.120 0.000 0.000 0.247 30 V C 1.689 177.880 176.094 0.161 0.000 1.051 30 V CA 1.897 64.319 62.300 0.202 0.000 1.036 30 V CB -0.544 31.366 31.823 0.146 0.000 0.654 30 V HN 0.218 nan 8.190 nan 0.000 0.451 31 D N -0.973 119.512 120.400 0.142 0.000 2.144 31 D HA -0.195 4.446 4.640 0.000 0.000 0.199 31 D C 1.927 178.304 176.300 0.128 0.000 0.984 31 D CA 1.358 55.422 54.000 0.107 0.000 0.834 31 D CB -0.265 40.586 40.800 0.086 0.000 0.955 31 D HN 0.558 nan 8.370 nan 0.000 0.465 32 Y N 1.373 121.708 120.300 0.057 0.000 2.181 32 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 32 Y C 2.175 178.094 175.900 0.031 0.000 1.146 32 Y CA 1.029 59.160 58.100 0.051 0.000 1.164 32 Y CB -0.392 38.148 38.460 0.133 0.000 0.982 32 Y HN -0.090 nan 8.280 nan 0.000 0.515 33 I N -1.258 119.406 120.570 0.157 0.000 2.163 33 I HA -0.346 3.824 4.170 0.000 0.000 0.243 33 I C 2.242 178.315 176.117 -0.073 0.000 1.085 33 I CA 1.522 62.912 61.300 0.151 0.000 1.347 33 I CB -0.709 37.433 38.000 0.237 0.000 1.044 33 I HN 0.048 nan 8.210 nan 0.000 0.408 34 V N 0.935 120.826 119.914 -0.038 0.000 2.358 34 V HA -0.247 3.873 4.120 0.000 0.000 0.246 34 V C 2.712 178.713 176.094 -0.155 0.000 1.047 34 V CA 1.869 64.131 62.300 -0.063 0.000 1.035 34 V CB -0.959 30.861 31.823 -0.006 0.000 0.658 34 V HN 0.499 nan 8.190 nan 0.000 0.452 35 A N 0.125 122.835 122.820 -0.183 0.000 1.978 35 A HA -0.222 4.099 4.320 0.000 0.000 0.220 35 A C 1.938 179.287 177.584 -0.393 0.000 1.170 35 A CA 1.942 53.845 52.037 -0.223 0.000 0.636 35 A CB -0.540 18.365 19.000 -0.158 0.000 0.810 35 A HN 0.629 nan 8.150 nan 0.000 0.448 36 N N -1.040 117.245 118.700 -0.692 0.000 2.336 36 N HA 0.111 4.851 4.740 0.000 0.000 0.189 36 N C 1.027 176.020 175.510 -0.863 0.000 1.113 36 N CA 0.839 53.250 53.050 -1.065 0.000 0.858 36 N CB 0.339 37.479 38.487 -2.245 0.000 0.970 36 N HN 0.605 nan 8.380 nan 0.000 0.471 37 G N 0.799 109.316 108.800 -0.472 0.000 2.179 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 37 G C -0.208 174.671 174.900 -0.035 0.000 1.010 37 G CA -0.115 44.862 45.100 -0.205 0.000 0.736 37 G HN 0.220 nan 8.290 nan 0.000 0.513 38 W N -0.614 120.678 121.300 -0.014 0.000 2.253 38 W HA 0.678 5.338 4.660 0.000 0.000 0.348 38 W C 0.754 177.289 176.519 0.027 0.000 1.229 38 W CA -1.614 55.737 57.345 0.009 0.000 1.335 38 W CB 0.235 29.678 29.460 -0.028 0.000 1.165 38 W HN 0.059 nan 8.180 nan 0.000 0.631 39 I N 3.962 124.715 120.570 0.305 0.000 2.291 39 I HA 0.154 4.324 4.170 0.000 0.000 0.290 39 I C -2.007 174.146 176.117 0.060 0.000 1.050 39 I CA -1.900 59.498 61.300 0.163 0.000 1.245 39 I CB 0.605 38.711 38.000 0.177 0.000 1.405 39 I HN -0.184 nan 8.210 nan 0.000 0.478 40 P HA 0.175 nan 4.420 nan 0.000 0.275 40 P C -0.797 176.475 177.300 -0.046 0.000 1.228 40 P CA -0.409 62.676 63.100 -0.026 0.000 0.786 40 P CB 1.004 32.714 31.700 0.017 0.000 0.927 41 C N 3.430 122.684 119.300 -0.077 0.000 3.090 41 C HA 0.545 5.005 4.460 0.000 0.000 0.347 41 C C -1.309 173.693 174.990 0.019 0.000 1.147 41 C CA -0.540 58.487 59.018 0.015 0.000 1.305 41 C CB 0.265 28.068 27.740 0.104 0.000 1.692 41 C HN 0.449 nan 8.230 nan 0.000 0.506 42 L N 4.102 125.414 121.223 0.148 0.000 2.322 42 L HA 0.667 5.007 4.340 0.000 0.000 0.279 42 L C -0.080 176.964 176.870 0.291 0.000 1.036 42 L CA -0.056 54.883 54.840 0.166 0.000 0.807 42 L CB 1.446 43.594 42.059 0.149 0.000 1.226 42 L HN 0.654 nan 8.230 nan 0.000 0.433 43 E N 2.597 122.961 120.200 0.273 0.000 2.317 43 E HA 0.625 4.975 4.350 0.000 0.000 0.270 43 E C -1.496 175.446 176.600 0.571 0.000 0.885 43 E CA -0.650 55.974 56.400 0.373 0.000 0.760 43 E CB 2.825 32.688 29.700 0.271 0.000 1.227 43 E HN 0.384 nan 8.360 nan 0.000 0.434 44 F N -0.486 119.651 119.950 0.311 0.000 2.643 44 F HA 0.923 5.450 4.527 0.000 0.000 0.314 44 F C -1.426 174.181 175.800 -0.322 0.000 1.096 44 F CA -1.086 56.935 58.000 0.036 0.000 0.953 44 F CB 1.527 40.442 39.000 -0.142 0.000 1.345 44 F HN 0.496 nan 8.300 nan 0.000 0.468 45 A N 1.262 123.726 122.820 -0.593 0.000 2.540 45 A HA 0.541 4.861 4.320 0.000 0.000 0.297 45 A C -1.046 176.316 177.584 -0.369 0.000 1.056 45 A CA -0.778 50.783 52.037 -0.793 0.000 0.700 45 A CB 1.157 19.140 19.000 -1.695 0.000 1.280 45 A HN 1.024 nan 8.150 nan 0.000 0.398 46 E N 1.643 121.721 120.200 -0.202 0.000 2.422 46 E HA 0.427 4.777 4.350 0.000 0.000 0.260 46 E C 1.159 177.749 176.600 -0.017 0.000 1.108 46 E CA -0.051 56.320 56.400 -0.049 0.000 0.943 46 E CB 0.814 30.512 29.700 -0.004 0.000 0.961 46 E HN 0.950 nan 8.360 nan 0.000 0.443 47 A N 2.748 125.638 122.820 0.118 0.000 1.958 47 A HA -0.267 4.053 4.320 0.000 0.000 0.221 47 A C 1.584 179.230 177.584 0.104 0.000 1.178 47 A CA 2.078 54.259 52.037 0.239 0.000 0.642 47 A CB -0.660 18.494 19.000 0.256 0.000 0.816 47 A HN 0.747 nan 8.150 nan 0.000 0.453 48 D N -0.655 119.780 120.400 0.059 0.000 2.312 48 D HA -0.029 4.611 4.640 0.000 0.000 0.211 48 D C 1.191 177.496 176.300 0.008 0.000 0.964 48 D CA 0.807 54.836 54.000 0.049 0.000 0.877 48 D CB 0.025 40.851 40.800 0.043 0.000 0.924 48 D HN 0.338 nan 8.370 nan 0.000 0.515 49 K N -0.015 120.342 120.400 -0.072 0.000 2.399 49 K HA 0.330 4.650 4.320 0.000 0.000 0.204 49 K C 1.207 177.687 176.600 -0.200 0.000 1.023 49 K CA -0.097 56.122 56.287 -0.113 0.000 1.127 49 K CB 1.252 33.654 32.500 -0.163 0.000 0.856 49 K HN -0.036 nan 8.250 nan 0.000 0.514 50 A N 0.221 122.888 122.820 -0.255 0.000 1.903 50 A HA 0.050 4.370 4.320 0.000 0.000 0.213 50 A C 0.446 177.896 177.584 -0.224 0.000 1.185 50 A CA 0.809 52.602 52.037 -0.408 0.000 0.628 50 A CB -0.094 18.338 19.000 -0.946 0.000 0.830 50 A HN 0.183 nan 8.150 nan 0.000 0.446 51 Y N -1.652 118.630 120.300 -0.031 0.000 2.420 51 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 51 Y C 0.495 176.372 175.900 -0.039 0.000 1.094 51 Y CA -1.062 56.983 58.100 -0.092 0.000 1.126 51 Y CB 1.266 39.645 38.460 -0.136 0.000 1.217 51 Y HN -0.103 nan 8.280 nan 0.000 0.462 52 V N 3.527 123.495 119.914 0.091 0.000 2.681 52 V HA 0.020 4.140 4.120 0.000 0.000 0.306 52 V C 0.139 176.279 176.094 0.076 0.000 1.077 52 V CA 0.874 63.190 62.300 0.026 0.000 1.224 52 V CB -0.166 31.571 31.823 -0.143 0.000 0.879 52 V HN 0.915 nan 8.190 nan 0.000 0.494 53 S N 4.442 120.213 115.700 0.118 0.000 2.794 53 S HA 0.563 5.033 4.470 0.000 0.000 0.299 53 S C -0.076 174.625 174.600 0.168 0.000 1.179 53 S CA -0.868 57.407 58.200 0.125 0.000 0.838 53 S CB 1.943 65.200 63.200 0.095 0.000 1.206 53 S HN 0.569 nan 8.310 nan 0.000 0.523 54 N N 0.449 119.223 118.700 0.125 0.000 2.170 54 N HA 0.081 4.821 4.740 0.000 0.000 0.222 54 N C 1.202 176.729 175.510 0.029 0.000 1.218 54 N CA 0.265 53.380 53.050 0.109 0.000 0.889 54 N CB 0.330 38.865 38.487 0.081 0.000 1.083 54 N HN 0.816 nan 8.380 nan 0.000 0.520 55 E N 0.841 121.059 120.200 0.031 0.000 2.153 55 E HA -0.072 4.278 4.350 0.000 0.000 0.194 55 E C 0.888 177.428 176.600 -0.101 0.000 0.988 55 E CA 1.082 57.469 56.400 -0.021 0.000 0.811 55 E CB -0.310 29.394 29.700 0.007 0.000 0.746 55 E HN -0.045 nan 8.360 nan 0.000 0.466 56 S N 1.128 116.766 115.700 -0.103 0.000 2.474 56 S HA 0.087 4.557 4.470 0.000 0.000 0.235 56 S C 1.943 176.034 174.600 -0.849 0.000 0.997 56 S CA 0.720 58.749 58.200 -0.285 0.000 0.949 56 S CB -0.139 63.012 63.200 -0.082 0.000 0.766 56 S HN 0.538 nan 8.310 nan 0.000 0.517 57 A N 1.221 123.534 122.820 -0.845 0.000 2.172 57 A HA 0.116 4.436 4.320 0.000 0.000 0.216 57 A C 1.833 179.059 177.584 -0.597 0.000 1.154 57 A CA 0.418 51.771 52.037 -1.141 0.000 0.701 57 A CB -0.622 18.098 19.000 -0.468 0.000 0.789 57 A HN 0.536 nan 8.150 nan 0.000 0.465 58 I N -0.792 119.555 120.570 -0.371 0.000 2.530 58 I HA -0.231 3.939 4.170 0.000 0.000 0.257 58 I C 2.013 178.035 176.117 -0.158 0.000 1.179 58 I CA 1.147 62.332 61.300 -0.192 0.000 1.440 58 I CB -0.044 37.882 38.000 -0.123 0.000 1.087 58 I HN 0.321 nan 8.210 nan 0.000 0.440 59 R N -0.563 119.793 120.500 -0.240 0.000 2.317 59 R HA 0.185 4.525 4.340 0.000 0.000 0.208 59 R C 0.080 176.481 176.300 0.169 0.000 0.914 59 R CA -0.092 55.978 56.100 -0.051 0.000 1.060 59 R CB 0.138 30.424 30.300 -0.022 0.000 1.015 59 R HN 0.226 nan 8.270 nan 0.000 0.498 60 F N -0.449 119.441 119.950 -0.100 0.000 2.403 60 F HA 0.356 4.883 4.527 0.000 0.000 0.326 60 F C 1.638 177.393 175.800 -0.074 0.000 1.081 60 F CA -1.349 56.585 58.000 -0.111 0.000 1.041 60 F CB 1.056 39.963 39.000 -0.155 0.000 1.234 60 F HN -0.002 nan 8.300 nan 0.000 0.503 61 G N 0.082 108.950 108.800 0.114 0.000 2.529 61 G HA2 0.035 3.995 3.960 0.000 0.000 0.234 61 G HA3 0.035 3.995 3.960 0.000 0.000 0.234 61 G C -0.236 174.696 174.900 0.053 0.000 1.527 61 G CA -0.531 44.596 45.100 0.046 0.000 1.062 61 G HN 0.529 nan 8.290 nan 0.000 0.558 62 S N 0.549 116.256 115.700 0.011 0.000 3.697 62 S HA 0.257 4.727 4.470 0.000 0.000 0.207 62 S C 0.684 175.271 174.600 -0.021 0.000 1.459 62 S CA -0.107 58.099 58.200 0.010 0.000 1.122 62 S CB -0.038 63.163 63.200 0.002 0.000 1.311 62 S HN 0.893 nan 8.310 nan 0.000 0.487 63 V N -1.288 118.599 119.914 -0.045 0.000 3.078 63 V HA 0.292 4.412 4.120 0.000 0.000 0.344 63 V C 1.282 177.302 176.094 -0.125 0.000 1.409 63 V CA 0.013 62.227 62.300 -0.143 0.000 1.146 63 V CB -0.215 31.436 31.823 -0.286 0.000 1.126 63 V HN 0.558 nan 8.190 nan 0.000 0.513 64 S N -0.951 114.780 115.700 0.051 0.000 2.562 64 S HA 0.038 4.508 4.470 0.000 0.000 0.221 64 S C 0.894 175.511 174.600 0.028 0.000 0.975 64 S CA 0.305 58.596 58.200 0.152 0.000 0.918 64 S CB -0.950 62.370 63.200 0.201 0.000 0.772 64 S HN 0.623 nan 8.310 nan 0.000 0.531 65 C N 2.525 121.820 119.300 -0.010 0.000 2.409 65 C HA 0.143 4.603 4.460 0.000 0.000 0.398 65 C C 1.443 176.402 174.990 -0.051 0.000 1.507 65 C CA 0.075 59.076 59.018 -0.029 0.000 1.460 65 C CB -2.168 25.564 27.740 -0.013 0.000 2.472 65 C HN 0.827 nan 8.230 nan 0.000 0.614 66 L N 2.256 123.407 121.223 -0.120 0.000 4.001 66 L HA -0.241 4.099 4.340 0.000 0.000 0.413 66 L C -0.066 176.685 176.870 -0.198 0.000 1.185 66 L CA 0.437 55.214 54.840 -0.105 0.000 0.963 66 L CB -1.581 40.499 42.059 0.036 0.000 1.976 66 L HN 0.837 nan 8.230 nan 0.000 0.939 67 Y N 0.126 120.140 120.300 -0.477 0.000 2.331 67 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 67 Y C -0.290 175.229 175.900 -0.635 0.000 0.992 67 Y CA -0.558 57.359 58.100 -0.305 0.000 1.121 67 Y CB 0.835 39.297 38.460 0.002 0.000 1.184 67 Y HN 0.018 nan 8.280 nan 0.000 0.469 68 Y N 3.512 123.487 120.300 -0.541 0.000 2.504 68 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 68 Y C -0.419 175.181 175.900 -0.500 0.000 1.023 68 Y CA -1.470 56.442 58.100 -0.313 0.000 1.020 68 Y CB 1.316 39.685 38.460 -0.151 0.000 1.282 68 Y HN 0.551 nan 8.280 nan 0.000 0.454 69 D N 2.147 122.522 120.400 -0.043 0.000 2.344 69 D HA 0.088 4.728 4.640 0.000 0.000 0.244 69 D C -0.000 176.329 176.300 0.049 0.000 1.134 69 D CA 0.398 54.407 54.000 0.015 0.000 0.930 69 D CB 0.623 41.498 40.800 0.126 0.000 1.175 69 D HN 0.702 nan 8.370 nan 0.000 0.437 70 N N 0.272 119.020 118.700 0.080 0.000 2.878 70 N HA -0.192 4.548 4.740 0.000 0.000 0.247 70 N C 0.941 176.539 175.510 0.147 0.000 1.021 70 N CA 0.610 53.745 53.050 0.141 0.000 0.873 70 N CB -0.852 37.712 38.487 0.130 0.000 1.128 70 N HN 0.477 nan 8.380 nan 0.000 0.571 71 R N -0.517 119.976 120.500 -0.010 0.000 2.062 71 R HA 0.009 4.349 4.340 0.000 0.000 0.229 71 R C 0.139 176.353 176.300 -0.142 0.000 1.128 71 R CA 0.904 56.910 56.100 -0.157 0.000 0.960 71 R CB -0.122 30.000 30.300 -0.297 0.000 0.855 71 R HN 0.191 nan 8.270 nan 0.000 0.432 72 Y N 0.036 120.370 120.300 0.056 0.000 2.632 72 Y HA -0.124 4.426 4.550 0.000 0.000 0.329 72 Y C 0.435 176.511 175.900 0.293 0.000 1.174 72 Y CA -0.177 57.982 58.100 0.098 0.000 1.469 72 Y CB 0.088 38.584 38.460 0.060 0.000 1.242 72 Y HN 0.025 nan 8.280 nan 0.000 0.540 73 W N 0.591 121.942 121.300 0.086 0.000 2.848 73 W HA 0.467 5.127 4.660 0.000 0.000 0.396 73 W C -0.284 176.145 176.519 -0.149 0.000 1.553 73 W CA -1.352 55.956 57.345 -0.061 0.000 1.488 73 W CB 0.209 29.622 29.460 -0.079 0.000 1.732 73 W HN 0.136 nan 8.180 nan 0.000 0.681 74 T N 2.322 116.760 114.554 -0.193 0.000 2.799 74 T HA 0.313 4.663 4.350 0.000 0.000 0.286 74 T C 0.031 174.546 174.700 -0.308 0.000 0.973 74 T CA -0.576 61.262 62.100 -0.436 0.000 1.035 74 T CB 0.569 68.870 68.868 -0.945 0.000 0.932 74 T HN 0.215 nan 8.240 nan 0.000 0.469 75 M N 4.372 123.945 119.600 -0.046 0.000 2.217 75 M HA 0.166 4.646 4.480 0.000 0.000 0.352 75 M C -0.383 176.120 176.300 0.340 0.000 1.376 75 M CA -0.427 54.961 55.300 0.147 0.000 1.107 75 M CB 0.461 33.127 32.600 0.110 0.000 1.723 75 M HN 0.705 nan 8.290 nan 0.000 0.461 76 W N 8.868 130.357 121.300 0.316 0.000 2.437 76 W HA 0.183 4.843 4.660 0.000 0.000 0.312 76 W C -0.105 176.527 176.519 0.188 0.000 1.242 76 W CA -0.164 57.386 57.345 0.342 0.000 1.340 76 W CB 0.427 30.052 29.460 0.275 0.000 1.327 76 W HN 0.907 nan 8.180 nan 0.000 0.476 77 K N 1.916 122.102 120.400 -0.356 0.000 1.699 77 K HA -0.306 4.014 4.320 0.000 0.000 0.127 77 K C -0.312 176.251 176.600 -0.062 0.000 1.157 77 K CA 1.443 57.547 56.287 -0.304 0.000 0.341 77 K CB -1.365 30.886 32.500 -0.415 0.000 0.645 77 K HN 0.530 nan 8.250 nan 0.000 0.848 78 L N 1.241 122.452 121.223 -0.019 0.000 2.333 78 L HA 0.479 4.819 4.340 0.000 0.000 0.263 78 L C -2.411 174.448 176.870 -0.019 0.000 1.014 78 L CA -2.333 52.525 54.840 0.030 0.000 0.820 78 L CB 1.851 43.957 42.059 0.079 0.000 1.352 78 L HN 0.330 nan 8.230 nan 0.000 0.421 79 P HA 0.082 nan 4.420 nan 0.000 0.266 79 P C -0.658 176.308 177.300 -0.556 0.000 1.195 79 P CA 0.244 63.133 63.100 -0.352 0.000 0.768 79 P CB 0.325 31.647 31.700 -0.630 0.000 0.838 80 M N 3.009 122.428 119.600 -0.302 0.000 3.422 80 M HA 0.204 4.684 4.480 0.000 0.000 0.248 80 M C -0.466 175.765 176.300 -0.115 0.000 1.433 80 M CA -0.159 55.059 55.300 -0.138 0.000 1.592 80 M CB -0.842 31.751 32.600 -0.012 0.000 1.078 80 M HN 0.181 nan 8.290 nan 0.000 0.578 81 F N 0.916 120.924 119.950 0.096 0.000 2.578 81 F HA 0.295 4.822 4.527 0.000 0.000 0.376 81 F C 1.606 177.446 175.800 0.067 0.000 1.085 81 F CA 0.724 58.774 58.000 0.084 0.000 1.260 81 F CB 0.085 39.123 39.000 0.064 0.000 1.095 81 F HN 0.780 nan 8.300 nan 0.000 0.573 82 G N 1.326 110.271 108.800 0.242 0.000 2.153 82 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 82 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 82 G C 0.166 175.127 174.900 0.101 0.000 0.994 82 G CA -0.210 44.978 45.100 0.146 0.000 0.698 82 G HN 0.974 nan 8.290 nan 0.000 0.521 83 C N 0.787 120.142 119.300 0.092 0.000 2.627 83 C HA 0.643 5.103 4.460 0.000 0.000 0.404 83 C C 1.570 176.590 174.990 0.050 0.000 1.340 83 C CA -0.100 58.957 59.018 0.065 0.000 1.758 83 C CB -0.483 27.291 27.740 0.057 0.000 2.501 83 C HN 0.499 nan 8.230 nan 0.000 0.588 84 R N 2.540 123.064 120.500 0.040 0.000 2.629 84 R HA 0.237 4.577 4.340 0.000 0.000 0.386 84 R C -0.879 175.435 176.300 0.024 0.000 1.071 84 R CA -0.098 56.017 56.100 0.026 0.000 1.104 84 R CB 0.195 30.509 30.300 0.022 0.000 1.370 84 R HN 0.715 nan 8.270 nan 0.000 0.574 85 D N 0.506 120.924 120.400 0.031 0.000 2.386 85 D HA 0.159 4.799 4.640 0.000 0.000 0.247 85 D C -1.839 174.483 176.300 0.037 0.000 1.336 85 D CA -2.212 51.807 54.000 0.031 0.000 0.976 85 D CB 1.886 42.705 40.800 0.032 0.000 1.257 85 D HN -0.172 nan 8.370 nan 0.000 0.570 86 P HA -0.160 nan 4.420 nan 0.000 0.218 86 P C 1.653 178.979 177.300 0.043 0.000 1.148 86 P CA 0.761 63.888 63.100 0.046 0.000 0.822 86 P CB 0.215 31.942 31.700 0.046 0.000 0.784 87 M N -0.389 119.233 119.600 0.036 0.000 2.213 87 M HA -0.143 4.337 4.480 0.000 0.000 0.263 87 M C 2.329 178.651 176.300 0.036 0.000 1.062 87 M CA 1.459 56.778 55.300 0.033 0.000 1.105 87 M CB -1.721 30.895 32.600 0.027 0.000 1.385 87 M HN 0.101 nan 8.290 nan 0.000 0.417 88 Q N 0.007 119.832 119.800 0.041 0.000 2.084 88 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 88 Q C 2.056 178.090 176.000 0.056 0.000 0.978 88 Q CA 1.407 57.240 55.803 0.050 0.000 0.844 88 Q CB 0.202 28.971 28.738 0.051 0.000 0.898 88 Q HN 0.351 nan 8.270 nan 0.000 0.426 89 V N 0.950 120.895 119.914 0.052 0.000 2.295 89 V HA -0.283 3.837 4.120 0.000 0.000 0.246 89 V C 2.268 178.383 176.094 0.035 0.000 1.049 89 V CA 1.525 63.855 62.300 0.050 0.000 1.024 89 V CB -0.557 31.296 31.823 0.050 0.000 0.648 89 V HN 0.383 nan 8.190 nan 0.000 0.447 90 L N -0.579 120.664 121.223 0.034 0.000 2.083 90 L HA -0.173 4.168 4.340 0.000 0.000 0.209 90 L C 2.787 179.661 176.870 0.007 0.000 1.083 90 L CA 1.622 56.474 54.840 0.021 0.000 0.752 90 L CB -0.632 41.442 42.059 0.026 0.000 0.899 90 L HN 0.225 nan 8.230 nan 0.000 0.433 91 R N -0.335 120.178 120.500 0.021 0.000 2.096 91 R HA -0.130 4.210 4.340 0.000 0.000 0.235 91 R C 2.212 178.527 176.300 0.025 0.000 1.127 91 R CA 0.915 57.028 56.100 0.022 0.000 0.968 91 R CB -0.137 30.187 30.300 0.039 0.000 0.861 91 R HN 0.321 nan 8.270 nan 0.000 0.440 92 E N 0.730 120.958 120.200 0.047 0.000 2.107 92 E HA -0.110 4.240 4.350 0.000 0.000 0.191 92 E C 2.025 178.545 176.600 -0.134 0.000 0.982 92 E CA 0.811 57.252 56.400 0.067 0.000 0.809 92 E CB -0.090 29.718 29.700 0.180 0.000 0.756 92 E HN 0.366 nan 8.360 nan 0.000 0.459 93 I N 0.492 120.994 120.570 -0.113 0.000 2.127 93 I HA -0.279 3.891 4.170 0.000 0.000 0.241 93 I C 2.390 178.384 176.117 -0.206 0.000 1.075 93 I CA 0.913 62.110 61.300 -0.172 0.000 1.334 93 I CB -0.431 37.515 38.000 -0.090 0.000 1.040 93 I HN -0.057 nan 8.210 nan 0.000 0.405 94 V N 1.144 120.981 119.914 -0.129 0.000 2.287 94 V HA -0.348 3.772 4.120 0.000 0.000 0.248 94 V C 2.714 178.709 176.094 -0.166 0.000 1.053 94 V CA 2.186 64.415 62.300 -0.118 0.000 1.027 94 V CB -1.139 30.648 31.823 -0.060 0.000 0.646 94 V HN 0.534 nan 8.190 nan 0.000 0.447 95 A N -1.210 121.517 122.820 -0.154 0.000 1.902 95 A HA -0.277 4.043 4.320 0.000 0.000 0.217 95 A C 2.421 179.708 177.584 -0.494 0.000 1.181 95 A CA 2.055 54.014 52.037 -0.131 0.000 0.623 95 A CB -1.110 17.969 19.000 0.132 0.000 0.818 95 A HN 0.631 nan 8.150 nan 0.000 0.443 96 C N -0.094 118.610 119.300 -0.994 0.000 2.453 96 C HA -0.091 4.369 4.460 0.000 0.000 0.277 96 C C 3.215 177.771 174.990 -0.723 0.000 1.262 96 C CA 2.260 60.298 59.018 -1.632 0.000 1.718 96 C CB -1.398 25.374 27.740 -1.613 0.000 2.031 96 C HN 0.739 nan 8.230 nan 0.000 0.480 97 T N -0.946 113.338 114.554 -0.449 0.000 2.881 97 T HA -0.219 4.132 4.350 0.000 0.000 0.270 97 T C 1.892 176.465 174.700 -0.212 0.000 1.068 97 T CA 1.878 63.823 62.100 -0.259 0.000 1.131 97 T CB -0.541 68.212 68.868 -0.191 0.000 0.871 97 T HN 0.756 nan 8.240 nan 0.000 0.479 98 K N 1.397 121.662 120.400 -0.225 0.000 2.062 98 K HA 0.163 4.483 4.320 0.000 0.000 0.205 98 K C 2.599 179.074 176.600 -0.208 0.000 1.051 98 K CA 0.979 57.163 56.287 -0.172 0.000 0.941 98 K CB -0.543 31.880 32.500 -0.129 0.000 0.719 98 K HN 0.384 nan 8.250 nan 0.000 0.440 99 A N 0.220 122.876 122.820 -0.274 0.000 1.969 99 A HA -0.003 4.317 4.320 0.000 0.000 0.218 99 A C 0.554 177.695 177.584 -0.740 0.000 1.169 99 A CA 0.826 52.607 52.037 -0.426 0.000 0.635 99 A CB -0.107 18.727 19.000 -0.276 0.000 0.810 99 A HN 0.313 nan 8.150 nan 0.000 0.445 100 F N -0.649 119.152 119.950 -0.247 0.000 2.584 100 F HA 0.298 4.825 4.527 0.000 0.000 0.328 100 F C -1.771 173.913 175.800 -0.193 0.000 1.407 100 F CA -1.625 56.239 58.000 -0.228 0.000 1.145 100 F CB 1.583 40.358 39.000 -0.375 0.000 1.440 100 F HN 0.072 nan 8.300 nan 0.000 0.580 101 P HA -0.090 nan 4.420 nan 0.000 0.226 101 P C 0.326 177.587 177.300 -0.064 0.000 1.153 101 P CA 1.301 64.357 63.100 -0.072 0.000 0.777 101 P CB 0.423 32.075 31.700 -0.079 0.000 0.794 102 D N -0.822 119.563 120.400 -0.025 0.000 2.395 102 D HA 0.240 4.880 4.640 0.000 0.000 0.213 102 D C 0.764 177.027 176.300 -0.061 0.000 1.110 102 D CA -0.029 53.944 54.000 -0.044 0.000 0.835 102 D CB 0.539 41.336 40.800 -0.005 0.000 0.965 102 D HN 0.113 nan 8.370 nan 0.000 0.505 103 A N 0.133 122.931 122.820 -0.037 0.000 2.282 103 A HA 0.491 4.811 4.320 0.000 0.000 0.319 103 A C -0.730 176.750 177.584 -0.172 0.000 1.121 103 A CA -0.478 51.534 52.037 -0.042 0.000 0.836 103 A CB 0.591 19.628 19.000 0.062 0.000 1.146 103 A HN -0.014 nan 8.150 nan 0.000 0.494 104 Y N 0.276 120.452 120.300 -0.207 0.000 2.359 104 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 104 Y C 0.286 176.133 175.900 -0.089 0.000 1.143 104 Y CA 0.516 58.477 58.100 -0.232 0.000 1.318 104 Y CB 1.050 39.282 38.460 -0.380 0.000 1.234 104 Y HN 0.323 nan 8.280 nan 0.000 0.522 105 V N 4.758 124.774 119.914 0.171 0.000 2.638 105 V HA 0.590 4.710 4.120 0.000 0.000 0.306 105 V C -0.652 175.560 176.094 0.197 0.000 1.052 105 V CA -1.211 61.223 62.300 0.224 0.000 0.885 105 V CB 1.937 33.776 31.823 0.026 0.000 0.999 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.628 124.252 120.500 0.206 0.000 2.750 106 R HA 0.839 5.179 4.340 0.000 0.000 0.281 106 R C -1.636 174.568 176.300 -0.160 0.000 0.972 106 R CA -0.873 55.198 56.100 -0.049 0.000 0.912 106 R CB 2.248 32.449 30.300 -0.166 0.000 1.187 106 R HN 0.547 nan 8.270 nan 0.000 0.464 107 L N 3.490 124.481 121.223 -0.386 0.000 2.289 107 L HA 0.488 4.828 4.340 0.000 0.000 0.285 107 L C -0.525 176.081 176.870 -0.440 0.000 1.049 107 L CA -0.356 54.230 54.840 -0.422 0.000 0.804 107 L CB 1.655 43.359 42.059 -0.590 0.000 1.195 107 L HN 0.661 nan 8.230 nan 0.000 0.428 108 V N 2.334 122.049 119.914 -0.332 0.000 3.126 108 V HA 1.068 5.188 4.120 0.000 0.000 0.314 108 V C -0.586 175.254 176.094 -0.423 0.000 1.138 108 V CA -0.202 61.856 62.300 -0.402 0.000 1.034 108 V CB 1.450 32.979 31.823 -0.490 0.000 1.075 108 V HN 1.156 nan 8.190 nan 0.000 0.442 109 A N 1.294 123.807 122.820 -0.510 0.000 2.475 109 A HA 0.922 5.242 4.320 0.000 0.000 0.301 109 A C -1.464 175.740 177.584 -0.634 0.000 1.059 109 A CA -0.468 51.313 52.037 -0.428 0.000 0.710 109 A CB 1.487 20.441 19.000 -0.076 0.000 1.288 109 A HN 0.849 nan 8.150 nan 0.000 0.408 110 F N 0.964 120.874 119.950 -0.068 0.000 2.480 110 F HA 0.491 5.019 4.527 0.000 0.000 0.329 110 F C 0.167 175.920 175.800 -0.078 0.000 1.091 110 F CA -0.624 57.322 58.000 -0.089 0.000 0.972 110 F CB 1.865 40.859 39.000 -0.010 0.000 1.150 110 F HN 0.544 nan 8.300 nan 0.000 0.467 111 D N 2.077 122.492 120.400 0.025 0.000 2.329 111 D HA 0.097 4.737 4.640 0.000 0.000 0.232 111 D C 0.540 176.921 176.300 0.136 0.000 1.088 111 D CA -0.398 53.638 54.000 0.060 0.000 0.835 111 D CB 0.711 41.434 40.800 -0.130 0.000 1.078 111 D HN 0.562 nan 8.370 nan 0.000 0.495 112 N N 3.372 122.179 118.700 0.179 0.000 2.412 112 N HA -0.110 4.630 4.740 0.000 0.000 0.184 112 N C 0.692 176.257 175.510 0.091 0.000 1.101 112 N CA 0.473 53.601 53.050 0.129 0.000 0.881 112 N CB 0.260 38.834 38.487 0.145 0.000 0.969 112 N HN 0.380 nan 8.380 nan 0.000 0.459 113 Q N 1.126 120.987 119.800 0.102 0.000 2.134 113 Q HA 0.124 4.464 4.340 0.000 0.000 0.195 113 Q C 1.482 177.516 176.000 0.057 0.000 0.958 113 Q CA 0.956 56.806 55.803 0.078 0.000 0.840 113 Q CB -0.076 28.718 28.738 0.094 0.000 0.918 113 Q HN 0.456 nan 8.270 nan 0.000 0.467 114 K N 0.890 121.324 120.400 0.057 0.000 2.288 114 K HA -0.061 4.259 4.320 0.000 0.000 0.201 114 K C 0.299 176.914 176.600 0.025 0.000 1.048 114 K CA 0.081 56.388 56.287 0.033 0.000 0.956 114 K CB 0.100 32.609 32.500 0.016 0.000 0.746 114 K HN 0.193 nan 8.250 nan 0.000 0.461 115 Q N 0.763 120.584 119.800 0.036 0.000 2.454 115 Q HA -0.190 4.150 4.340 0.000 0.000 0.341 115 Q C -1.663 174.355 176.000 0.029 0.000 1.437 115 Q CA 0.090 55.911 55.803 0.029 0.000 0.935 115 Q CB -0.942 27.803 28.738 0.012 0.000 1.164 115 Q HN 0.114 nan 8.270 nan 0.000 0.373 116 V N 1.122 121.065 119.914 0.049 0.000 3.048 116 V HA 0.313 4.433 4.120 0.000 0.000 0.303 116 V C -0.884 175.274 176.094 0.105 0.000 1.214 116 V CA -0.519 61.814 62.300 0.055 0.000 0.984 116 V CB 2.140 33.959 31.823 -0.006 0.000 1.054 116 V HN 0.492 nan 8.190 nan 0.000 0.430 117 Q N 2.589 122.480 119.800 0.153 0.000 2.300 117 Q HA 0.171 4.511 4.340 0.000 0.000 0.280 117 Q C 0.061 175.942 176.000 -0.199 0.000 1.033 117 Q CA 0.552 56.344 55.803 -0.019 0.000 0.903 117 Q CB 0.950 29.648 28.738 -0.066 0.000 1.195 117 Q HN 0.743 nan 8.270 nan 0.000 0.386 118 I N 4.042 124.388 120.570 -0.374 0.000 4.181 118 I HA 0.146 4.316 4.170 0.000 0.000 0.331 118 I C -0.649 175.212 176.117 -0.427 0.000 1.312 118 I CA 0.109 61.096 61.300 -0.522 0.000 1.146 118 I CB 0.690 38.051 38.000 -1.066 0.000 1.074 118 I HN 0.796 nan 8.210 nan 0.000 0.402 119 M N -1.437 117.970 119.600 -0.321 0.000 2.833 119 M HA 0.810 5.290 4.480 0.000 0.000 0.270 119 M C -0.692 175.510 176.300 -0.163 0.000 1.209 119 M CA -0.380 54.829 55.300 -0.152 0.000 0.826 119 M CB 1.277 33.902 32.600 0.042 0.000 1.657 119 M HN -0.188 nan 8.290 nan 0.000 0.492 120 G N 0.728 109.487 108.800 -0.068 0.000 2.429 120 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 120 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 120 G C -2.053 172.873 174.900 0.044 0.000 1.598 120 G CA -0.428 44.589 45.100 -0.138 0.000 0.863 120 G HN 1.952 nan 8.290 nan 0.000 0.614 121 F N -0.548 119.372 119.950 -0.050 0.000 2.725 121 F HA 0.724 5.251 4.527 0.000 0.000 0.309 121 F C -1.314 174.498 175.800 0.021 0.000 1.132 121 F CA -1.551 56.462 58.000 0.022 0.000 0.957 121 F CB 1.153 40.270 39.000 0.195 0.000 1.286 121 F HN 0.585 nan 8.300 nan 0.000 0.440 122 L N 2.835 124.174 121.223 0.195 0.000 2.455 122 L HA 0.437 4.777 4.340 0.000 0.000 0.272 122 L C 0.731 177.674 176.870 0.122 0.000 1.174 122 L CA 0.312 55.170 54.840 0.030 0.000 0.869 122 L CB 1.474 43.450 42.059 -0.138 0.000 1.130 122 L HN 0.810 nan 8.230 nan 0.000 0.474 123 V N 1.032 120.949 119.914 0.005 0.000 3.570 123 V HA 0.315 4.435 4.120 0.000 0.000 0.257 123 V C 0.267 176.341 176.094 -0.034 0.000 1.272 123 V CA 0.174 62.492 62.300 0.031 0.000 1.079 123 V CB -0.273 31.536 31.823 -0.024 0.000 0.829 123 V HN 0.842 nan 8.190 nan 0.000 0.454 124 Q N 1.697 121.448 119.800 -0.081 0.000 2.315 124 Q HA 0.553 4.893 4.340 0.000 0.000 0.273 124 Q C -1.004 174.845 176.000 -0.251 0.000 1.053 124 Q CA -0.800 54.916 55.803 -0.146 0.000 0.817 124 Q CB 2.582 31.238 28.738 -0.137 0.000 1.326 124 Q HN 0.705 nan 8.270 nan 0.000 0.423 125 R N 2.517 122.802 120.500 -0.358 0.000 2.778 125 R HA 0.700 5.040 4.340 0.000 0.000 0.277 125 R C -2.616 173.372 176.300 -0.521 0.000 0.977 125 R CA -1.854 53.851 56.100 -0.659 0.000 0.950 125 R CB 1.359 31.290 30.300 -0.615 0.000 1.165 125 R HN 0.343 nan 8.270 nan 0.000 0.474 126 P HA 0.023 nan 4.420 nan 0.000 0.266 126 P C -0.528 176.669 177.300 -0.171 0.000 1.195 126 P CA -0.110 62.797 63.100 -0.323 0.000 0.768 126 P CB 0.743 32.266 31.700 -0.295 0.000 0.838 127 K N 0.662 121.008 120.400 -0.091 0.000 2.360 127 K HA -0.080 4.240 4.320 0.000 0.000 0.201 127 K C 1.679 178.294 176.600 0.025 0.000 1.046 127 K CA 1.700 57.975 56.287 -0.020 0.000 0.945 127 K CB -0.429 32.059 32.500 -0.019 0.000 0.750 127 K HN 0.625 nan 8.250 nan 0.000 0.464 128 T N -1.759 112.803 114.554 0.014 0.000 3.088 128 T HA 0.185 4.535 4.350 0.000 0.000 0.259 128 T C 0.798 175.556 174.700 0.097 0.000 1.122 128 T CA -0.087 62.040 62.100 0.045 0.000 1.095 128 T CB 0.002 68.890 68.868 0.033 0.000 0.930 128 T HN 0.072 nan 8.240 nan 0.000 0.508 129 A N 1.526 124.426 122.820 0.132 0.000 2.524 129 A HA 0.466 4.787 4.320 0.000 0.000 0.250 129 A C 0.990 178.766 177.584 0.319 0.000 1.078 129 A CA -0.394 51.799 52.037 0.260 0.000 0.761 129 A CB -0.011 19.162 19.000 0.289 0.000 1.012 129 A HN 0.538 nan 8.150 nan 0.000 0.500 130 R N 0.831 121.471 120.500 0.234 0.000 2.572 130 R HA 0.088 4.428 4.340 0.000 0.000 0.370 130 R C -0.361 175.981 176.300 0.070 0.000 1.005 130 R CA 0.360 56.514 56.100 0.090 0.000 1.146 130 R CB 0.586 30.913 30.300 0.044 0.000 1.390 130 R HN 0.839 nan 8.270 nan 0.000 0.553 131 D N 0.292 120.824 120.400 0.221 0.000 2.424 131 D HA 0.001 4.641 4.640 0.000 0.000 0.220 131 D C 0.139 176.588 176.300 0.249 0.000 1.150 131 D CA -0.293 53.818 54.000 0.185 0.000 0.831 131 D CB -0.151 40.776 40.800 0.211 0.000 0.981 131 D HN 0.167 nan 8.370 nan 0.000 0.500 132 F N -0.947 119.057 119.950 0.090 0.000 2.620 132 F HA 0.734 5.261 4.527 0.000 0.000 0.320 132 F C -0.951 174.854 175.800 0.010 0.000 1.069 132 F CA -1.122 56.923 58.000 0.076 0.000 0.953 132 F CB 1.425 40.520 39.000 0.157 0.000 1.322 132 F HN -0.367 nan 8.300 nan 0.000 0.479 133 Q N 2.444 122.201 119.800 -0.071 0.000 2.365 133 Q HA 0.458 4.798 4.340 0.000 0.000 0.269 133 Q C -2.690 173.284 176.000 -0.044 0.000 1.061 133 Q CA -2.158 53.516 55.803 -0.214 0.000 0.816 133 Q CB 2.111 30.725 28.738 -0.207 0.000 1.325 133 Q HN 0.470 nan 8.270 nan 0.000 0.446 134 P HA 0.042 nan 4.420 nan 0.000 0.269 134 P C 0.091 177.382 177.300 -0.016 0.000 1.215 134 P CA 0.123 63.233 63.100 0.016 0.000 0.780 134 P CB 0.701 32.386 31.700 -0.024 0.000 0.898 135 A N 3.447 126.281 122.820 0.022 0.000 1.927 135 A HA -0.248 4.072 4.320 0.000 0.000 0.220 135 A C 1.690 179.263 177.584 -0.020 0.000 1.185 135 A CA 2.133 54.178 52.037 0.013 0.000 0.639 135 A CB -1.325 17.707 19.000 0.052 0.000 0.820 135 A HN 0.755 nan 8.150 nan 0.000 0.451 136 N N -1.460 117.227 118.700 -0.022 0.000 2.521 136 N HA -0.038 4.702 4.740 0.000 0.000 0.188 136 N C 0.668 176.137 175.510 -0.068 0.000 1.146 136 N CA 0.644 53.676 53.050 -0.030 0.000 0.893 136 N CB 0.012 38.490 38.487 -0.015 0.000 0.975 136 N HN 0.313 nan 8.380 nan 0.000 0.451 137 K N 0.322 120.657 120.400 -0.108 0.000 2.387 137 K HA 0.244 4.564 4.320 0.000 0.000 0.203 137 K C 1.180 177.635 176.600 -0.242 0.000 1.030 137 K CA -0.177 56.021 56.287 -0.148 0.000 1.099 137 K CB 0.676 33.091 32.500 -0.141 0.000 0.863 137 K HN 0.185 nan 8.250 nan 0.000 0.529 138 R N 0.871 121.181 120.500 -0.317 0.000 2.148 138 R HA -0.014 4.326 4.340 0.000 0.000 0.223 138 R C 0.800 176.624 176.300 -0.794 0.000 1.088 138 R CA 0.784 56.491 56.100 -0.654 0.000 0.985 138 R CB 0.203 30.030 30.300 -0.788 0.000 0.880 138 R HN 0.057 nan 8.270 nan 0.000 0.451 139 S N -0.653 114.820 115.700 -0.378 0.000 2.568 139 S HA 0.646 5.116 4.470 0.000 0.000 0.293 139 S C -0.253 174.293 174.600 -0.092 0.000 1.089 139 S CA -0.937 57.161 58.200 -0.170 0.000 0.945 139 S CB 2.248 65.487 63.200 0.065 0.000 1.077 139 S HN -0.001 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.885 119.914 -0.048 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 140 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556