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 1d8u_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALVEDNNAVA VSFSEEQEAL VLKSWAILKK DSANIALRFF LKIFEVAPSA DATA SEQUENCE SQMFSFLRNS DVPLEKNPKL KTHAMSVFVM TCEAAAQLRK AGKVTVRDTT DATA SEQUENCE LKRLGATHLK YGVGDAHFEV VKFALLDTIK EEVPADMWSP AMKSAWSEAY DATA SEQUENCE DHLVAAIKQE MKPAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 L N 1.233 122.461 121.223 0.009 0.000 2.855 2 L HA 0.070 4.412 4.340 0.003 0.000 0.257 2 L C 0.781 177.647 176.870 -0.007 0.000 1.206 2 L CA 0.118 54.959 54.840 0.003 0.000 1.042 2 L CB -0.185 41.876 42.059 0.003 0.000 1.321 2 L HN 0.596 nan 8.230 nan 0.000 0.417 3 V N -3.244 116.665 119.914 -0.007 0.000 2.455 3 V HA 0.122 4.244 4.120 0.003 0.000 0.273 3 V C 1.294 177.365 176.094 -0.039 0.000 1.045 3 V CA -0.610 61.681 62.300 -0.016 0.000 0.976 3 V CB 1.200 33.018 31.823 -0.007 0.000 0.993 3 V HN 0.443 nan 8.190 nan 0.000 0.475 4 E N 2.772 122.940 120.200 -0.053 0.000 2.340 4 E HA -0.313 4.039 4.350 0.003 0.000 0.246 4 E C 0.699 177.208 176.600 -0.152 0.000 1.077 4 E CA 2.791 59.135 56.400 -0.093 0.000 1.060 4 E CB 0.149 29.798 29.700 -0.086 0.000 0.935 4 E HN 1.004 nan 8.360 nan 0.000 0.495 5 D N -2.149 118.183 120.400 -0.113 0.000 2.758 5 D HA 0.387 5.029 4.640 0.003 0.000 0.262 5 D C -1.397 174.904 176.300 0.002 0.000 1.113 5 D CA -0.641 53.296 54.000 -0.104 0.000 1.114 5 D CB 1.113 41.861 40.800 -0.087 0.000 1.363 5 D HN 0.017 nan 8.370 nan 0.000 0.617 6 N N 0.177 118.916 118.700 0.065 0.000 2.685 6 N HA 0.173 4.915 4.740 0.003 0.000 0.252 6 N C -0.283 175.252 175.510 0.041 0.000 1.261 6 N CA -0.301 52.782 53.050 0.056 0.000 0.768 6 N CB 0.720 39.255 38.487 0.080 0.000 1.304 6 N HN 0.285 nan 8.380 nan 0.000 0.536 7 N N 1.763 120.472 118.700 0.016 0.000 2.251 7 N HA -0.299 4.443 4.740 0.003 0.000 0.196 7 N C 0.776 176.287 175.510 0.001 0.000 0.993 7 N CA 2.250 55.302 53.050 0.004 0.000 0.896 7 N CB 0.284 38.769 38.487 -0.003 0.000 0.994 7 N HN 0.606 nan 8.380 nan 0.000 0.452 8 A N -2.548 120.274 122.820 0.004 0.000 2.552 8 A HA 0.164 4.486 4.320 0.003 0.000 0.177 8 A C 0.484 178.067 177.584 -0.002 0.000 1.677 8 A CA 0.165 52.200 52.037 -0.004 0.000 1.096 8 A CB -0.504 18.492 19.000 -0.007 0.000 1.174 8 A HN 0.133 nan 8.150 nan 0.000 0.435 9 V N -1.494 118.423 119.914 0.006 0.000 3.751 9 V HA 0.765 4.886 4.120 0.003 0.000 0.274 9 V C 1.163 177.263 176.094 0.010 0.000 0.960 9 V CA -0.573 61.732 62.300 0.008 0.000 0.960 9 V CB -0.312 31.518 31.823 0.011 0.000 1.244 9 V HN 1.496 nan 8.190 nan 0.000 0.417 10 A N -0.225 122.603 122.820 0.012 0.000 2.591 10 A HA 0.439 4.761 4.320 0.003 0.000 0.244 10 A C -0.091 177.507 177.584 0.023 0.000 1.031 10 A CA 0.600 52.645 52.037 0.014 0.000 0.767 10 A CB -0.998 18.011 19.000 0.016 0.000 0.942 10 A HN 1.613 nan 8.150 nan 0.000 0.514 11 V N 2.717 122.635 119.914 0.007 0.000 2.822 11 V HA 0.149 4.271 4.120 0.003 0.000 0.275 11 V C -0.025 176.068 176.094 -0.003 0.000 1.267 11 V CA -0.064 62.234 62.300 -0.004 0.000 0.933 11 V CB 1.721 33.488 31.823 -0.094 0.000 1.082 11 V HN 1.059 nan 8.190 nan 0.000 0.465 12 S N 5.515 121.228 115.700 0.022 0.000 3.170 12 S HA 0.486 4.958 4.470 0.003 0.000 0.257 12 S C -0.736 173.892 174.600 0.046 0.000 1.284 12 S CA -0.303 57.910 58.200 0.022 0.000 0.973 12 S CB -0.321 62.878 63.200 -0.001 0.000 1.330 12 S HN 0.534 nan 8.310 nan 0.000 0.493 13 F N 5.243 125.134 119.950 -0.097 0.000 2.371 13 F HA 0.436 4.965 4.527 0.003 0.000 0.363 13 F C 0.699 176.449 175.800 -0.083 0.000 1.122 13 F CA -0.572 57.368 58.000 -0.101 0.000 1.129 13 F CB 0.701 39.617 39.000 -0.140 0.000 1.173 13 F HN 0.530 nan 8.300 nan 0.000 0.489 14 S N 3.355 118.848 115.700 -0.344 0.000 2.624 14 S HA 0.125 4.597 4.470 0.003 0.000 0.263 14 S C 1.183 175.644 174.600 -0.232 0.000 1.287 14 S CA -0.398 57.662 58.200 -0.234 0.000 0.990 14 S CB 1.212 64.277 63.200 -0.224 0.000 0.950 14 S HN 0.849 nan 8.310 nan 0.000 0.561 15 E N 0.348 120.477 120.200 -0.119 0.000 2.150 15 E HA -0.181 4.170 4.350 0.003 0.000 0.193 15 E C 1.487 178.016 176.600 -0.118 0.000 0.985 15 E CA 1.254 57.608 56.400 -0.077 0.000 0.814 15 E CB -0.118 29.554 29.700 -0.047 0.000 0.752 15 E HN 0.772 nan 8.360 nan 0.000 0.466 16 E N 0.641 120.749 120.200 -0.154 0.000 2.051 16 E HA -0.198 4.154 4.350 0.003 0.000 0.192 16 E C 2.099 178.570 176.600 -0.216 0.000 0.991 16 E CA 1.285 57.594 56.400 -0.152 0.000 0.799 16 E CB -0.113 29.503 29.700 -0.141 0.000 0.748 16 E HN 0.295 nan 8.360 nan 0.000 0.449 17 Q N 0.228 119.796 119.800 -0.387 0.000 2.096 17 Q HA -0.226 4.115 4.340 0.003 0.000 0.204 17 Q C 2.270 178.049 176.000 -0.369 0.000 0.982 17 Q CA 1.523 56.988 55.803 -0.564 0.000 0.850 17 Q CB -0.146 27.852 28.738 -1.233 0.000 0.901 17 Q HN 0.363 nan 8.270 nan 0.000 0.422 18 E N 0.383 120.455 120.200 -0.214 0.000 2.077 18 E HA -0.211 4.141 4.350 0.003 0.000 0.193 18 E C 1.919 178.510 176.600 -0.016 0.000 0.989 18 E CA 0.946 57.410 56.400 0.106 0.000 0.800 18 E CB -0.056 29.745 29.700 0.170 0.000 0.746 18 E HN 0.339 nan 8.360 nan 0.000 0.452 19 A N 1.271 124.063 122.820 -0.048 0.000 1.902 19 A HA -0.165 4.157 4.320 0.003 0.000 0.217 19 A C 2.240 179.812 177.584 -0.020 0.000 1.181 19 A CA 1.230 53.252 52.037 -0.025 0.000 0.623 19 A CB -0.714 18.266 19.000 -0.033 0.000 0.818 19 A HN 0.318 nan 8.150 nan 0.000 0.443 20 L N -0.587 120.601 121.223 -0.058 0.000 2.042 20 L HA -0.196 4.146 4.340 0.003 0.000 0.210 20 L C 2.549 179.412 176.870 -0.012 0.000 1.076 20 L CA 1.329 56.153 54.840 -0.026 0.000 0.749 20 L CB -0.594 41.422 42.059 -0.072 0.000 0.893 20 L HN 0.266 nan 8.230 nan 0.000 0.432 21 V N -0.131 119.664 119.914 -0.199 0.000 2.358 21 V HA -0.266 3.856 4.120 0.003 0.000 0.246 21 V C 2.369 178.425 176.094 -0.063 0.000 1.047 21 V CA 1.519 63.521 62.300 -0.496 0.000 1.035 21 V CB -0.335 30.995 31.823 -0.822 0.000 0.658 21 V HN 0.325 nan 8.190 nan 0.000 0.452 22 L N 0.508 121.739 121.223 0.013 0.000 2.017 22 L HA -0.217 4.125 4.340 0.003 0.000 0.208 22 L C 2.685 179.666 176.870 0.185 0.000 1.073 22 L CA 2.285 57.209 54.840 0.140 0.000 0.745 22 L CB -0.686 41.424 42.059 0.084 0.000 0.894 22 L HN 0.466 nan 8.230 nan 0.000 0.432 23 K N -0.154 120.328 120.400 0.136 0.000 2.155 23 K HA -0.088 4.234 4.320 0.003 0.000 0.203 23 K C 2.116 178.826 176.600 0.182 0.000 1.052 23 K CA 1.487 57.848 56.287 0.124 0.000 0.948 23 K CB -0.320 32.231 32.500 0.085 0.000 0.728 23 K HN 0.293 nan 8.250 nan 0.000 0.448 24 S N 0.685 116.562 115.700 0.296 0.000 2.387 24 S HA -0.152 4.320 4.470 0.003 0.000 0.226 24 S C 1.871 176.740 174.600 0.450 0.000 1.026 24 S CA 0.295 58.728 58.200 0.388 0.000 0.972 24 S CB -1.128 62.433 63.200 0.602 0.000 0.814 24 S HN 0.625 nan 8.310 nan 0.000 0.477 25 W N 2.543 124.048 121.300 0.342 0.000 2.358 25 W HA -0.111 4.551 4.660 0.002 0.000 0.303 25 W C 2.428 179.008 176.519 0.101 0.000 1.208 25 W CA 0.932 58.440 57.345 0.271 0.000 1.274 25 W CB -0.315 29.335 29.460 0.317 0.000 1.138 25 W HN 0.452 nan 8.180 nan 0.000 0.515 26 A N 1.212 124.039 122.820 0.012 0.000 1.892 26 A HA -0.256 4.066 4.320 0.003 0.000 0.218 26 A C 1.945 179.413 177.584 -0.192 0.000 1.188 26 A CA 2.156 54.097 52.037 -0.160 0.000 0.631 26 A CB -1.167 17.815 19.000 -0.030 0.000 0.822 26 A HN 0.397 nan 8.150 nan 0.000 0.447 27 I N -0.539 119.985 120.570 -0.077 0.000 2.315 27 I HA -0.230 3.942 4.170 0.003 0.000 0.248 27 I C 2.293 178.318 176.117 -0.154 0.000 1.117 27 I CA 1.010 62.261 61.300 -0.082 0.000 1.404 27 I CB -0.276 37.720 38.000 -0.007 0.000 1.071 27 I HN 0.303 nan 8.210 nan 0.000 0.419 28 L N 0.206 121.324 121.223 -0.176 0.000 2.131 28 L HA -0.203 4.139 4.340 0.003 0.000 0.210 28 L C 2.577 179.168 176.870 -0.464 0.000 1.092 28 L CA 1.043 55.726 54.840 -0.261 0.000 0.759 28 L CB -0.628 41.338 42.059 -0.155 0.000 0.903 28 L HN 0.140 nan 8.230 nan 0.000 0.435 29 K N 0.484 120.442 120.400 -0.737 0.000 2.057 29 K HA -0.129 4.193 4.320 0.003 0.000 0.207 29 K C 1.843 178.229 176.600 -0.356 0.000 1.049 29 K CA 1.060 56.917 56.287 -0.716 0.000 0.931 29 K CB -0.277 31.742 32.500 -0.801 0.000 0.714 29 K HN 0.230 nan 8.250 nan 0.000 0.440 30 K N 0.928 121.164 120.400 -0.272 0.000 2.589 30 K HA -0.157 4.165 4.320 0.003 0.000 0.195 30 K C 0.378 176.897 176.600 -0.136 0.000 1.042 30 K CA 0.830 57.017 56.287 -0.167 0.000 0.940 30 K CB -0.047 32.377 32.500 -0.127 0.000 0.776 30 K HN 0.135 nan 8.250 nan 0.000 0.487 31 D N -0.832 119.472 120.400 -0.159 0.000 3.279 31 D HA 0.126 4.768 4.640 0.003 0.000 0.336 31 D C 0.462 176.698 176.300 -0.107 0.000 1.512 31 D CA -0.043 53.891 54.000 -0.110 0.000 0.754 31 D CB 0.113 40.859 40.800 -0.090 0.000 1.278 31 D HN -0.258 nan 8.370 nan 0.000 0.553 32 S N -0.297 115.328 115.700 -0.124 0.000 2.380 32 S HA -0.281 4.191 4.470 0.003 0.000 0.229 32 S C 2.101 176.704 174.600 0.005 0.000 1.050 32 S CA 1.876 60.032 58.200 -0.073 0.000 1.100 32 S CB -0.029 63.146 63.200 -0.041 0.000 0.984 32 S HN 0.556 nan 8.310 nan 0.000 0.434 33 A N 1.920 124.745 122.820 0.008 0.000 1.892 33 A HA -0.210 4.112 4.320 0.003 0.000 0.218 33 A C 1.953 179.560 177.584 0.038 0.000 1.188 33 A CA 2.049 54.105 52.037 0.031 0.000 0.631 33 A CB -0.850 18.158 19.000 0.013 0.000 0.822 33 A HN 0.503 nan 8.150 nan 0.000 0.447 34 N N 0.054 118.762 118.700 0.013 0.000 2.142 34 N HA -0.111 4.631 4.740 0.003 0.000 0.186 34 N C 1.777 177.311 175.510 0.039 0.000 1.023 34 N CA 1.663 54.723 53.050 0.017 0.000 0.852 34 N CB -0.513 37.969 38.487 -0.008 0.000 0.998 34 N HN 0.778 nan 8.380 nan 0.000 0.424 35 I N -1.750 118.832 120.570 0.020 0.000 2.439 35 I HA 0.025 4.197 4.170 0.003 0.000 0.251 35 I C 2.007 178.243 176.117 0.198 0.000 1.139 35 I CA 1.026 62.349 61.300 0.039 0.000 1.438 35 I CB -0.290 37.648 38.000 -0.103 0.000 1.085 35 I HN -0.091 nan 8.210 nan 0.000 0.427 36 A N 1.703 124.660 122.820 0.229 0.000 1.902 36 A HA -0.160 4.162 4.320 0.003 0.000 0.217 36 A C 2.284 180.088 177.584 0.367 0.000 1.181 36 A CA 1.935 54.215 52.037 0.404 0.000 0.623 36 A CB -0.926 18.265 19.000 0.318 0.000 0.818 36 A HN 0.560 nan 8.150 nan 0.000 0.443 37 L N 0.052 121.402 121.223 0.213 0.000 1.994 37 L HA -0.131 4.211 4.340 0.003 0.000 0.208 37 L C 2.488 179.462 176.870 0.172 0.000 1.071 37 L CA 2.594 57.526 54.840 0.153 0.000 0.745 37 L CB -0.672 41.433 42.059 0.076 0.000 0.892 37 L HN 0.481 nan 8.230 nan 0.000 0.431 38 R N -1.431 119.162 120.500 0.156 0.000 2.105 38 R HA -0.247 4.095 4.340 0.003 0.000 0.239 38 R C 2.315 178.742 176.300 0.211 0.000 1.135 38 R CA 1.833 58.015 56.100 0.137 0.000 0.967 38 R CB -0.608 29.743 30.300 0.084 0.000 0.861 38 R HN 0.452 nan 8.270 nan 0.000 0.442 39 F N 0.537 120.533 119.950 0.077 0.000 2.102 39 F HA -0.129 4.400 4.527 0.003 0.000 0.298 39 F C 1.529 177.298 175.800 -0.051 0.000 1.105 39 F CA 1.278 59.290 58.000 0.021 0.000 1.239 39 F CB -0.752 38.315 39.000 0.112 0.000 0.991 39 F HN -0.034 nan 8.300 nan 0.000 0.474 40 F N -0.116 119.776 119.950 -0.096 0.000 2.367 40 F HA -0.043 4.486 4.527 0.003 0.000 0.298 40 F C 2.218 177.977 175.800 -0.069 0.000 1.094 40 F CA 0.674 58.525 58.000 -0.247 0.000 1.409 40 F CB -0.303 38.538 39.000 -0.266 0.000 1.064 40 F HN -0.104 nan 8.300 nan 0.000 0.528 41 L N -0.353 120.968 121.223 0.163 0.000 2.201 41 L HA -0.211 4.131 4.340 0.003 0.000 0.212 41 L C 2.303 179.284 176.870 0.184 0.000 1.105 41 L CA 1.056 55.993 54.840 0.163 0.000 0.775 41 L CB -0.388 41.738 42.059 0.111 0.000 0.913 41 L HN -0.001 nan 8.230 nan 0.000 0.440 42 K N 0.742 121.215 120.400 0.121 0.000 2.116 42 K HA -0.044 4.277 4.320 0.003 0.000 0.203 42 K C 1.836 178.494 176.600 0.097 0.000 1.052 42 K CA 1.178 57.530 56.287 0.108 0.000 0.952 42 K CB -0.127 32.428 32.500 0.091 0.000 0.729 42 K HN 0.140 nan 8.250 nan 0.000 0.446 43 I N -0.110 120.465 120.570 0.008 0.000 2.179 43 I HA -0.232 3.940 4.170 0.003 0.000 0.242 43 I C 2.016 178.193 176.117 0.100 0.000 1.088 43 I CA 1.207 62.497 61.300 -0.017 0.000 1.357 43 I CB -0.269 37.576 38.000 -0.259 0.000 1.051 43 I HN 0.116 nan 8.210 nan 0.000 0.409 44 F N 1.630 121.594 119.950 0.023 0.000 2.171 44 F HA -0.245 4.283 4.527 0.003 0.000 0.300 44 F C 2.509 178.325 175.800 0.026 0.000 1.090 44 F CA 1.832 59.855 58.000 0.038 0.000 1.293 44 F CB -0.150 38.871 39.000 0.036 0.000 1.013 44 F HN 0.059 nan 8.300 nan 0.000 0.486 45 E N -0.116 120.091 120.200 0.012 0.000 2.072 45 E HA -0.158 4.194 4.350 0.003 0.000 0.191 45 E C 2.115 178.650 176.600 -0.109 0.000 0.985 45 E CA 1.619 57.971 56.400 -0.079 0.000 0.801 45 E CB -0.096 29.639 29.700 0.058 0.000 0.750 45 E HN 0.355 nan 8.360 nan 0.000 0.452 46 V N 0.490 120.385 119.914 -0.030 0.000 2.407 46 V HA 0.002 4.124 4.120 0.003 0.000 0.245 46 V C 1.036 177.074 176.094 -0.094 0.000 1.041 46 V CA 1.336 63.610 62.300 -0.043 0.000 1.040 46 V CB 0.209 32.049 31.823 0.029 0.000 0.671 46 V HN 0.344 nan 8.190 nan 0.000 0.455 47 A N -0.604 122.168 122.820 -0.080 0.000 2.943 47 A HA 0.623 4.945 4.320 0.003 0.000 0.327 47 A C -1.929 175.609 177.584 -0.076 0.000 1.141 47 A CA -0.919 51.072 52.037 -0.076 0.000 0.773 47 A CB 0.773 19.754 19.000 -0.031 0.000 1.143 47 A HN 0.236 nan 8.150 nan 0.000 0.463 48 P HA -0.241 nan 4.420 nan 0.000 0.216 48 P C 1.936 179.247 177.300 0.019 0.000 1.150 48 P CA 2.257 65.194 63.100 -0.271 0.000 0.843 48 P CB 0.202 31.642 31.700 -0.432 0.000 0.787 49 S N -0.859 114.852 115.700 0.018 0.000 2.419 49 S HA -0.176 4.296 4.470 0.003 0.000 0.235 49 S C 1.973 176.657 174.600 0.140 0.000 1.019 49 S CA 1.230 59.477 58.200 0.079 0.000 0.982 49 S CB -1.294 61.948 63.200 0.070 0.000 0.789 49 S HN 0.137 nan 8.310 nan 0.000 0.490 50 A N 2.037 124.962 122.820 0.175 0.000 1.832 50 A HA 0.036 4.358 4.320 0.003 0.000 0.214 50 A C 2.468 180.215 177.584 0.271 0.000 1.200 50 A CA 1.730 53.907 52.037 0.234 0.000 0.610 50 A CB -1.379 17.772 19.000 0.252 0.000 0.842 50 A HN 0.571 nan 8.150 nan 0.000 0.444 51 S N 0.084 115.994 115.700 0.351 0.000 2.493 51 S HA -0.179 4.293 4.470 0.003 0.000 0.243 51 S C 1.697 176.493 174.600 0.327 0.000 0.991 51 S CA 1.355 59.817 58.200 0.437 0.000 0.957 51 S CB -0.338 63.109 63.200 0.410 0.000 0.756 51 S HN 0.659 nan 8.310 nan 0.000 0.521 52 Q N 0.036 119.966 119.800 0.217 0.000 2.482 52 Q HA 0.200 4.542 4.340 0.003 0.000 0.209 52 Q C 1.593 177.644 176.000 0.085 0.000 0.961 52 Q CA 0.459 56.343 55.803 0.133 0.000 0.945 52 Q CB -0.215 28.586 28.738 0.105 0.000 1.012 52 Q HN 0.593 nan 8.270 nan 0.000 0.515 53 M N -0.905 118.711 119.600 0.025 0.000 2.506 53 M HA 0.029 4.511 4.480 0.003 0.000 0.260 53 M C 0.408 176.541 176.300 -0.278 0.000 1.104 53 M CA 0.839 56.045 55.300 -0.156 0.000 1.112 53 M CB 0.289 32.666 32.600 -0.373 0.000 1.401 53 M HN 0.125 nan 8.290 nan 0.000 0.473 54 F N -0.582 119.333 119.950 -0.058 0.000 2.383 54 F HA 0.232 4.761 4.527 0.003 0.000 0.241 54 F C 0.921 176.699 175.800 -0.037 0.000 1.184 54 F CA -0.123 57.811 58.000 -0.110 0.000 0.992 54 F CB -0.435 38.438 39.000 -0.212 0.000 1.036 54 F HN -0.258 nan 8.300 nan 0.000 0.605 55 S N -1.101 114.714 115.700 0.191 0.000 2.564 55 S HA 0.329 4.801 4.470 0.003 0.000 0.274 55 S C -0.353 174.308 174.600 0.103 0.000 1.124 55 S CA -0.684 57.591 58.200 0.126 0.000 0.869 55 S CB 1.900 65.154 63.200 0.090 0.000 1.105 55 S HN 0.194 nan 8.310 nan 0.000 0.472 56 F N 1.810 121.762 119.950 0.002 0.000 2.022 56 F HA 0.428 4.957 4.527 0.003 0.000 0.293 56 F C 0.293 176.065 175.800 -0.048 0.000 1.425 56 F CA 0.631 58.621 58.000 -0.016 0.000 1.145 56 F CB 0.126 39.123 39.000 -0.005 0.000 0.961 56 F HN 0.441 nan 8.300 nan 0.000 0.514 57 L N 0.910 122.482 121.223 0.582 0.000 2.476 57 L HA 0.521 4.863 4.340 0.003 0.000 0.269 57 L C -1.633 175.328 176.870 0.151 0.000 0.965 57 L CA -0.508 54.491 54.840 0.266 0.000 0.845 57 L CB 1.239 43.459 42.059 0.269 0.000 1.259 57 L HN 0.491 nan 8.230 nan 0.000 0.403 58 R N 4.641 125.180 120.500 0.065 0.000 2.868 58 R HA 0.265 4.607 4.340 0.003 0.000 0.262 58 R C -0.868 175.437 176.300 0.010 0.000 1.163 58 R CA -0.419 55.699 56.100 0.029 0.000 1.105 58 R CB 1.328 31.640 30.300 0.021 0.000 1.270 58 R HN 0.773 nan 8.270 nan 0.000 0.437 59 N N 0.318 119.019 118.700 0.003 0.000 2.670 59 N HA -0.022 4.720 4.740 0.003 0.000 0.375 59 N C -0.940 174.568 175.510 -0.004 0.000 0.688 59 N CA 0.037 53.084 53.050 -0.004 0.000 1.787 59 N CB 0.788 39.267 38.487 -0.013 0.000 0.939 59 N HN 0.286 nan 8.380 nan 0.000 1.817 60 S N 1.303 117.000 115.700 -0.005 0.000 2.235 60 S HA 0.256 4.728 4.470 0.003 0.000 0.152 60 S C -1.370 173.228 174.600 -0.004 0.000 1.649 60 S CA -0.125 58.073 58.200 -0.004 0.000 1.277 60 S CB -0.726 62.471 63.200 -0.005 0.000 1.299 60 S HN 0.385 nan 8.310 nan 0.000 0.388 61 D N 1.411 121.810 120.400 -0.002 0.000 2.916 61 D HA -0.163 4.479 4.640 0.003 0.000 0.211 61 D C -0.784 175.516 176.300 -0.001 0.000 1.260 61 D CA 1.198 55.198 54.000 -0.000 0.000 0.711 61 D CB -0.748 40.052 40.800 -0.001 0.000 0.915 61 D HN 0.292 nan 8.370 nan 0.000 0.391 62 V N 1.834 121.748 119.914 -0.001 0.000 2.950 62 V HA 0.255 4.377 4.120 0.003 0.000 0.295 62 V C -1.481 174.608 176.094 -0.008 0.000 1.297 62 V CA -1.208 61.089 62.300 -0.005 0.000 0.962 62 V CB 1.923 33.740 31.823 -0.010 0.000 1.081 62 V HN -0.000 nan 8.190 nan 0.000 0.432 63 P HA -0.038 nan 4.420 nan 0.000 0.213 63 P C 0.650 177.919 177.300 -0.051 0.000 1.170 63 P CA 0.453 63.541 63.100 -0.020 0.000 0.893 63 P CB 0.118 31.808 31.700 -0.017 0.000 0.784 64 L N 1.298 122.491 121.223 -0.049 0.000 2.628 64 L HA -0.085 4.257 4.340 0.003 0.000 0.292 64 L C 0.357 177.182 176.870 -0.075 0.000 1.250 64 L CA 0.382 55.184 54.840 -0.063 0.000 0.892 64 L CB -0.342 41.692 42.059 -0.040 0.000 1.138 64 L HN 0.025 nan 8.230 nan 0.000 0.502 65 E N 5.830 125.966 120.200 -0.107 0.000 2.351 65 E HA -0.098 4.254 4.350 0.003 0.000 0.241 65 E C 0.317 176.864 176.600 -0.088 0.000 1.243 65 E CA 0.559 56.884 56.400 -0.125 0.000 0.963 65 E CB -0.151 29.444 29.700 -0.174 0.000 1.042 65 E HN 0.529 nan 8.360 nan 0.000 0.468 66 K N 1.354 121.712 120.400 -0.070 0.000 2.358 66 K HA 0.018 4.340 4.320 0.003 0.000 0.197 66 K C 0.635 177.203 176.600 -0.053 0.000 1.025 66 K CA -0.359 55.900 56.287 -0.048 0.000 1.104 66 K CB 0.321 32.803 32.500 -0.030 0.000 0.855 66 K HN 0.143 nan 8.250 nan 0.000 0.531 67 N N 2.973 121.625 118.700 -0.079 0.000 2.418 67 N HA -0.032 4.710 4.740 0.003 0.000 0.277 67 N C -2.077 173.382 175.510 -0.084 0.000 1.317 67 N CA -1.084 51.917 53.050 -0.082 0.000 0.922 67 N CB 1.052 39.467 38.487 -0.120 0.000 1.194 67 N HN -0.091 nan 8.380 nan 0.000 0.485 68 P HA -0.144 nan 4.420 nan 0.000 0.223 68 P C 1.099 178.384 177.300 -0.025 0.000 1.144 68 P CA 1.065 64.151 63.100 -0.023 0.000 0.783 68 P CB 0.257 31.956 31.700 -0.002 0.000 0.771 69 K N -0.244 120.125 120.400 -0.051 0.000 2.148 69 K HA -0.083 4.239 4.320 0.003 0.000 0.204 69 K C 1.849 178.378 176.600 -0.117 0.000 1.050 69 K CA 0.880 57.143 56.287 -0.041 0.000 0.942 69 K CB -0.421 32.061 32.500 -0.030 0.000 0.724 69 K HN 0.120 nan 8.250 nan 0.000 0.446 70 L N 0.930 121.981 121.223 -0.286 0.000 1.988 70 L HA -0.172 4.170 4.340 0.003 0.000 0.207 70 L C 2.362 179.149 176.870 -0.139 0.000 1.071 70 L CA 1.518 56.026 54.840 -0.554 0.000 0.744 70 L CB -0.435 41.184 42.059 -0.732 0.000 0.893 70 L HN 0.177 nan 8.230 nan 0.000 0.433 71 K N -0.624 119.755 120.400 -0.034 0.000 2.113 71 K HA -0.187 4.135 4.320 0.003 0.000 0.208 71 K C 1.955 178.651 176.600 0.159 0.000 1.047 71 K CA 1.928 58.277 56.287 0.104 0.000 0.928 71 K CB -0.352 32.188 32.500 0.068 0.000 0.716 71 K HN 0.356 nan 8.250 nan 0.000 0.446 72 T N 0.024 114.646 114.554 0.113 0.000 2.737 72 T HA -0.172 4.179 4.350 0.003 0.000 0.265 72 T C 1.719 176.539 174.700 0.199 0.000 1.038 72 T CA 1.082 63.268 62.100 0.142 0.000 1.144 72 T CB -0.316 68.617 68.868 0.109 0.000 0.866 72 T HN 0.349 nan 8.240 nan 0.000 0.434 73 H N 1.233 120.399 119.070 0.160 0.000 2.357 73 H HA 0.046 4.604 4.556 0.003 0.000 0.301 73 H C 2.429 177.990 175.328 0.388 0.000 1.082 73 H CA 1.588 57.798 56.048 0.270 0.000 1.342 73 H CB -0.313 29.622 29.762 0.289 0.000 1.389 73 H HN 0.337 nan 8.280 nan 0.000 0.511 74 A N 1.482 124.657 122.820 0.591 0.000 1.883 74 A HA -0.199 4.123 4.320 0.003 0.000 0.217 74 A C 2.568 180.487 177.584 0.558 0.000 1.186 74 A CA 1.959 54.403 52.037 0.678 0.000 0.624 74 A CB -0.563 18.898 19.000 0.769 0.000 0.822 74 A HN 0.349 nan 8.150 nan 0.000 0.444 75 M N 0.028 119.885 119.600 0.429 0.000 2.159 75 M HA -0.087 4.395 4.480 0.003 0.000 0.263 75 M C 2.313 178.765 176.300 0.252 0.000 1.063 75 M CA 1.702 57.235 55.300 0.388 0.000 1.110 75 M CB -1.601 31.182 32.600 0.306 0.000 1.374 75 M HN 0.431 nan 8.290 nan 0.000 0.411 76 S N 0.425 116.213 115.700 0.145 0.000 2.382 76 S HA -0.075 4.397 4.470 0.003 0.000 0.228 76 S C 2.136 176.740 174.600 0.007 0.000 1.027 76 S CA 1.120 59.349 58.200 0.049 0.000 0.991 76 S CB -0.333 62.852 63.200 -0.025 0.000 0.823 76 S HN 0.290 nan 8.310 nan 0.000 0.469 77 V N 0.963 120.875 119.914 -0.004 0.000 2.358 77 V HA -0.130 3.992 4.120 0.003 0.000 0.246 77 V C 1.910 177.947 176.094 -0.094 0.000 1.047 77 V CA 1.584 63.876 62.300 -0.014 0.000 1.035 77 V CB -0.837 31.043 31.823 0.095 0.000 0.658 77 V HN 0.339 nan 8.190 nan 0.000 0.452 78 F N 0.267 120.143 119.950 -0.124 0.000 2.031 78 F HA -0.154 4.374 4.527 0.003 0.000 0.295 78 F C 2.411 177.902 175.800 -0.514 0.000 1.133 78 F CA 1.876 59.629 58.000 -0.412 0.000 1.188 78 F CB -1.040 37.521 39.000 -0.733 0.000 0.974 78 F HN -0.115 nan 8.300 nan 0.000 0.473 79 V N 0.202 119.993 119.914 -0.205 0.000 2.282 79 V HA -0.384 3.738 4.120 0.003 0.000 0.249 79 V C 2.356 178.401 176.094 -0.083 0.000 1.057 79 V CA 2.198 64.418 62.300 -0.134 0.000 1.032 79 V CB -0.674 31.206 31.823 0.095 0.000 0.645 79 V HN 0.354 nan 8.190 nan 0.000 0.447 80 M N -0.790 118.785 119.600 -0.042 0.000 2.229 80 M HA -0.130 4.352 4.480 0.003 0.000 0.264 80 M C 2.203 178.461 176.300 -0.069 0.000 1.063 80 M CA 1.735 57.009 55.300 -0.043 0.000 1.114 80 M CB -0.646 31.936 32.600 -0.029 0.000 1.387 80 M HN 0.387 nan 8.290 nan 0.000 0.420 81 T N -0.331 114.194 114.554 -0.048 0.000 2.857 81 T HA -0.147 4.205 4.350 0.003 0.000 0.266 81 T C 1.867 176.508 174.700 -0.097 0.000 1.048 81 T CA 1.155 63.250 62.100 -0.009 0.000 1.139 81 T CB -0.432 68.544 68.868 0.180 0.000 0.874 81 T HN 0.521 nan 8.240 nan 0.000 0.455 82 C N 1.787 121.002 119.300 -0.142 0.000 2.422 82 C HA -0.024 4.438 4.460 0.003 0.000 0.279 82 C C 2.588 177.476 174.990 -0.170 0.000 1.305 82 C CA 0.777 59.644 59.018 -0.252 0.000 1.757 82 C CB -1.067 26.463 27.740 -0.351 0.000 1.962 82 C HN 0.577 nan 8.230 nan 0.000 0.499 83 E N 0.366 120.494 120.200 -0.119 0.000 2.158 83 E HA -0.036 4.316 4.350 0.003 0.000 0.191 83 E C 2.353 178.874 176.600 -0.133 0.000 0.982 83 E CA 1.042 57.390 56.400 -0.087 0.000 0.823 83 E CB -0.194 29.478 29.700 -0.047 0.000 0.766 83 E HN 0.729 nan 8.360 nan 0.000 0.468 84 A N 1.469 124.190 122.820 -0.165 0.000 1.969 84 A HA -0.067 4.255 4.320 0.003 0.000 0.218 84 A C 2.341 179.702 177.584 -0.373 0.000 1.169 84 A CA 1.470 53.378 52.037 -0.216 0.000 0.635 84 A CB -0.446 18.441 19.000 -0.188 0.000 0.810 84 A HN 0.282 nan 8.150 nan 0.000 0.445 85 A N 0.042 122.603 122.820 -0.433 0.000 1.873 85 A HA 0.184 4.506 4.320 0.003 0.000 0.215 85 A C 2.524 179.862 177.584 -0.410 0.000 1.186 85 A CA 1.994 53.591 52.037 -0.734 0.000 0.616 85 A CB -1.108 17.636 19.000 -0.427 0.000 0.823 85 A HN 1.051 nan 8.150 nan 0.000 0.442 86 A N -0.674 122.036 122.820 -0.183 0.000 1.940 86 A HA -0.243 4.079 4.320 0.003 0.000 0.219 86 A C 2.115 179.645 177.584 -0.090 0.000 1.176 86 A CA 1.839 53.833 52.037 -0.072 0.000 0.631 86 A CB -0.591 18.384 19.000 -0.042 0.000 0.814 86 A HN 0.670 nan 8.150 nan 0.000 0.446 87 Q N -0.587 119.129 119.800 -0.141 0.000 2.119 87 Q HA 0.009 4.351 4.340 0.003 0.000 0.201 87 Q C 2.008 177.919 176.000 -0.148 0.000 0.972 87 Q CA 1.209 56.938 55.803 -0.123 0.000 0.847 87 Q CB -0.260 28.405 28.738 -0.122 0.000 0.903 87 Q HN 0.679 nan 8.270 nan 0.000 0.433 88 L N 0.213 121.278 121.223 -0.264 0.000 2.093 88 L HA -0.147 4.195 4.340 0.003 0.000 0.208 88 L C 2.516 179.346 176.870 -0.068 0.000 1.085 88 L CA 0.791 55.469 54.840 -0.270 0.000 0.755 88 L CB -0.246 41.461 42.059 -0.587 0.000 0.904 88 L HN 0.136 nan 8.230 nan 0.000 0.435 89 R N 1.075 121.588 120.500 0.022 0.000 2.075 89 R HA -0.179 4.163 4.340 0.003 0.000 0.232 89 R C 2.148 178.473 176.300 0.042 0.000 1.126 89 R CA 1.854 58.039 56.100 0.142 0.000 0.963 89 R CB -0.298 30.120 30.300 0.197 0.000 0.858 89 R HN 0.231 nan 8.270 nan 0.000 0.435 90 K N -1.354 119.048 120.400 0.003 0.000 2.128 90 K HA 0.135 4.457 4.320 0.003 0.000 0.202 90 K C 1.440 178.030 176.600 -0.016 0.000 1.050 90 K CA 1.061 57.344 56.287 -0.006 0.000 0.966 90 K CB 0.007 32.501 32.500 -0.011 0.000 0.759 90 K HN 0.209 nan 8.250 nan 0.000 0.454 91 A N -0.383 122.418 122.820 -0.032 0.000 2.229 91 A HA 0.314 4.636 4.320 0.003 0.000 0.211 91 A C 1.215 178.775 177.584 -0.040 0.000 1.193 91 A CA 0.601 52.618 52.037 -0.034 0.000 0.879 91 A CB 0.305 19.282 19.000 -0.038 0.000 0.911 91 A HN 0.486 nan 8.150 nan 0.000 0.492 92 G N 0.055 108.823 108.800 -0.053 0.000 2.136 92 G HA2 -0.248 3.714 3.960 0.003 0.000 0.242 92 G HA3 -0.248 3.714 3.960 0.003 0.000 0.242 92 G C -0.003 174.842 174.900 -0.091 0.000 0.989 92 G CA 0.870 45.933 45.100 -0.062 0.000 0.682 92 G HN 1.365 nan 8.290 nan 0.000 0.522 93 K N -2.098 118.238 120.400 -0.107 0.000 2.660 93 K HA 0.609 4.931 4.320 0.003 0.000 0.285 93 K C -0.569 175.968 176.600 -0.105 0.000 0.997 93 K CA -1.098 55.130 56.287 -0.099 0.000 0.861 93 K CB 1.129 33.600 32.500 -0.049 0.000 1.469 93 K HN 0.338 nan 8.250 nan 0.000 0.395 94 V N 1.834 121.695 119.914 -0.089 0.000 2.655 94 V HA 0.141 4.263 4.120 0.003 0.000 0.300 94 V C 0.513 176.570 176.094 -0.063 0.000 1.044 94 V CA 0.682 62.929 62.300 -0.088 0.000 1.095 94 V CB 0.927 32.708 31.823 -0.070 0.000 0.952 94 V HN 0.933 nan 8.190 nan 0.000 0.485 95 T N 1.712 116.229 114.554 -0.061 0.000 3.444 95 T HA 0.439 4.791 4.350 0.003 0.000 0.265 95 T C -0.589 174.091 174.700 -0.033 0.000 1.537 95 T CA -0.480 61.595 62.100 -0.041 0.000 1.530 95 T CB 0.210 69.055 68.868 -0.037 0.000 0.958 95 T HN 0.214 nan 8.240 nan 0.000 0.684 96 V N 2.585 122.480 119.914 -0.031 0.000 2.546 96 V HA 0.361 4.482 4.120 0.003 0.000 0.284 96 V C 1.070 177.159 176.094 -0.010 0.000 1.050 96 V CA -0.978 61.310 62.300 -0.020 0.000 0.981 96 V CB 0.765 32.574 31.823 -0.022 0.000 0.990 96 V HN 0.688 nan 8.190 nan 0.000 0.474 97 R N 2.609 123.108 120.500 -0.002 0.000 2.523 97 R HA -0.098 4.244 4.340 0.003 0.000 0.281 97 R C 1.129 177.432 176.300 0.006 0.000 0.969 97 R CA 0.076 56.178 56.100 0.003 0.000 1.093 97 R CB 0.093 30.398 30.300 0.009 0.000 0.917 97 R HN 0.799 nan 8.270 nan 0.000 0.408 98 D N 1.849 122.252 120.400 0.005 0.000 2.157 98 D HA -0.221 4.421 4.640 0.003 0.000 0.191 98 D C 1.734 178.042 176.300 0.013 0.000 1.004 98 D CA 2.551 56.555 54.000 0.007 0.000 0.854 98 D CB 0.083 40.887 40.800 0.006 0.000 0.936 98 D HN 0.727 nan 8.370 nan 0.000 0.446 99 T N -3.302 111.261 114.554 0.015 0.000 2.788 99 T HA -0.123 4.228 4.350 0.003 0.000 0.268 99 T C 2.067 176.783 174.700 0.027 0.000 1.044 99 T CA 2.049 64.161 62.100 0.020 0.000 1.139 99 T CB -0.953 67.927 68.868 0.020 0.000 0.867 99 T HN 0.011 nan 8.240 nan 0.000 0.454 100 T N 2.012 116.581 114.554 0.026 0.000 2.821 100 T HA 0.173 4.525 4.350 0.003 0.000 0.267 100 T C 1.870 176.595 174.700 0.041 0.000 1.046 100 T CA 0.986 63.106 62.100 0.034 0.000 1.139 100 T CB -0.400 68.485 68.868 0.028 0.000 0.871 100 T HN 0.294 nan 8.240 nan 0.000 0.454 101 L N 0.394 121.636 121.223 0.030 0.000 2.072 101 L HA -0.040 4.302 4.340 0.003 0.000 0.205 101 L C 2.753 179.652 176.870 0.048 0.000 1.079 101 L CA 1.003 55.862 54.840 0.032 0.000 0.752 101 L CB -0.366 41.699 42.059 0.011 0.000 0.906 101 L HN 0.096 nan 8.230 nan 0.000 0.436 102 K N 0.105 120.529 120.400 0.040 0.000 2.063 102 K HA -0.216 4.106 4.320 0.003 0.000 0.208 102 K C 2.113 178.748 176.600 0.058 0.000 1.048 102 K CA 1.262 57.575 56.287 0.043 0.000 0.928 102 K CB -0.335 32.184 32.500 0.032 0.000 0.713 102 K HN 0.257 nan 8.250 nan 0.000 0.442 103 R N 0.941 121.476 120.500 0.058 0.000 2.115 103 R HA -0.010 4.332 4.340 0.003 0.000 0.230 103 R C 2.340 178.696 176.300 0.093 0.000 1.111 103 R CA 0.700 56.838 56.100 0.064 0.000 0.976 103 R CB -0.057 30.276 30.300 0.055 0.000 0.870 103 R HN 0.096 nan 8.270 nan 0.000 0.445 104 L N -0.776 120.524 121.223 0.128 0.000 2.109 104 L HA 0.021 4.363 4.340 0.003 0.000 0.207 104 L C 2.493 179.557 176.870 0.324 0.000 1.086 104 L CA 1.090 56.076 54.840 0.244 0.000 0.760 104 L CB -0.549 41.646 42.059 0.227 0.000 0.910 104 L HN 0.381 nan 8.230 nan 0.000 0.437 105 G N -0.136 108.779 108.800 0.191 0.000 2.433 105 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 105 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 105 G C 1.792 176.790 174.900 0.162 0.000 1.186 105 G CA 0.823 46.028 45.100 0.174 0.000 0.779 105 G HN 0.430 nan 8.290 nan 0.000 0.543 106 A N 0.234 123.119 122.820 0.109 0.000 1.883 106 A HA -0.075 4.247 4.320 0.003 0.000 0.217 106 A C 2.536 180.168 177.584 0.080 0.000 1.186 106 A CA 2.667 54.751 52.037 0.079 0.000 0.624 106 A CB -1.150 17.884 19.000 0.055 0.000 0.822 106 A HN 0.317 nan 8.150 nan 0.000 0.444 107 T N -0.763 113.829 114.554 0.065 0.000 2.708 107 T HA -0.159 4.193 4.350 0.003 0.000 0.266 107 T C 1.760 176.452 174.700 -0.013 0.000 1.037 107 T CA 2.086 64.192 62.100 0.010 0.000 1.146 107 T CB -0.459 68.323 68.868 -0.143 0.000 0.865 107 T HN 0.747 nan 8.240 nan 0.000 0.435 108 H N 0.071 119.224 119.070 0.138 0.000 2.428 108 H HA 0.135 4.692 4.556 0.003 0.000 0.296 108 H C 1.993 177.380 175.328 0.098 0.000 1.062 108 H CA 0.682 56.792 56.048 0.104 0.000 1.350 108 H CB -0.237 29.610 29.762 0.142 0.000 1.403 108 H HN 0.089 nan 8.280 nan 0.000 0.533 109 L N 1.253 122.589 121.223 0.189 0.000 2.056 109 L HA -0.116 4.226 4.340 0.003 0.000 0.207 109 L C 2.158 179.059 176.870 0.052 0.000 1.078 109 L CA 1.724 56.633 54.840 0.115 0.000 0.749 109 L CB -0.414 41.702 42.059 0.094 0.000 0.901 109 L HN 0.098 nan 8.230 nan 0.000 0.433 110 K N -1.627 118.796 120.400 0.038 0.000 2.209 110 K HA -0.214 4.107 4.320 0.003 0.000 0.204 110 K C 1.087 177.559 176.600 -0.214 0.000 1.048 110 K CA 1.501 57.740 56.287 -0.079 0.000 0.940 110 K CB -0.149 32.297 32.500 -0.090 0.000 0.729 110 K HN 0.419 nan 8.250 nan 0.000 0.451 111 Y N -0.225 119.999 120.300 -0.125 0.000 2.524 111 Y HA 0.221 4.773 4.550 0.003 0.000 0.266 111 Y C 1.068 176.855 175.900 -0.188 0.000 1.180 111 Y CA 0.310 58.301 58.100 -0.182 0.000 1.244 111 Y CB 0.925 39.219 38.460 -0.277 0.000 1.125 111 Y HN 0.269 nan 8.280 nan 0.000 0.524 112 G N 0.633 109.418 108.800 -0.025 0.000 2.198 112 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 112 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 112 G C -0.130 174.699 174.900 -0.119 0.000 1.025 112 G CA 0.265 45.338 45.100 -0.045 0.000 0.769 112 G HN 0.126 nan 8.290 nan 0.000 0.507 113 V N 0.660 120.496 119.914 -0.131 0.000 2.439 113 V HA 0.567 4.689 4.120 0.003 0.000 0.271 113 V C 1.314 177.389 176.094 -0.032 0.000 1.040 113 V CA 0.716 62.846 62.300 -0.284 0.000 1.002 113 V CB 0.882 32.519 31.823 -0.309 0.000 1.000 113 V HN 0.689 nan 8.190 nan 0.000 0.477 114 G N 2.874 111.827 108.800 0.255 0.000 2.887 114 G HA2 0.381 4.343 3.960 0.003 0.000 0.277 114 G HA3 0.381 4.343 3.960 0.003 0.000 0.277 114 G C 0.236 175.325 174.900 0.315 0.000 1.346 114 G CA -0.337 44.935 45.100 0.288 0.000 1.058 114 G HN 0.545 nan 8.290 nan 0.000 0.535 115 D N 0.010 120.573 120.400 0.271 0.000 2.104 115 D HA -0.123 4.519 4.640 0.003 0.000 0.194 115 D C 2.669 179.073 176.300 0.173 0.000 0.994 115 D CA 1.730 55.890 54.000 0.267 0.000 0.830 115 D CB -0.439 40.449 40.800 0.147 0.000 0.959 115 D HN 0.366 nan 8.370 nan 0.000 0.452 116 A N 0.330 123.161 122.820 0.018 0.000 1.940 116 A HA -0.232 4.090 4.320 0.003 0.000 0.219 116 A C 1.834 179.346 177.584 -0.120 0.000 1.176 116 A CA 1.740 53.719 52.037 -0.097 0.000 0.631 116 A CB -0.931 17.935 19.000 -0.222 0.000 0.814 116 A HN 0.356 nan 8.150 nan 0.000 0.446 117 H N -1.848 117.228 119.070 0.010 0.000 2.326 117 H HA -0.026 4.533 4.556 0.003 0.000 0.301 117 H C 1.763 177.093 175.328 0.003 0.000 1.081 117 H CA 2.015 58.031 56.048 -0.053 0.000 1.334 117 H CB -0.350 29.302 29.762 -0.183 0.000 1.385 117 H HN 0.552 nan 8.280 nan 0.000 0.504 118 F N 1.109 121.194 119.950 0.225 0.000 2.161 118 F HA -0.173 4.356 4.527 0.003 0.000 0.300 118 F C 2.288 178.234 175.800 0.243 0.000 1.089 118 F CA 1.209 59.354 58.000 0.240 0.000 1.282 118 F CB -0.010 39.092 39.000 0.169 0.000 1.010 118 F HN 0.234 nan 8.300 nan 0.000 0.485 119 E N -0.241 120.151 120.200 0.320 0.000 2.072 119 E HA -0.153 4.199 4.350 0.003 0.000 0.191 119 E C 2.301 178.983 176.600 0.138 0.000 0.985 119 E CA 1.213 57.729 56.400 0.193 0.000 0.801 119 E CB -0.268 29.500 29.700 0.114 0.000 0.750 119 E HN 0.161 nan 8.360 nan 0.000 0.452 120 V N 0.804 120.781 119.914 0.105 0.000 2.343 120 V HA -0.219 3.903 4.120 0.003 0.000 0.247 120 V C 2.273 178.455 176.094 0.146 0.000 1.051 120 V CA 1.214 63.575 62.300 0.102 0.000 1.036 120 V CB -0.231 31.616 31.823 0.039 0.000 0.654 120 V HN 0.143 nan 8.190 nan 0.000 0.451 121 V N 0.040 120.030 119.914 0.127 0.000 2.343 121 V HA -0.306 3.816 4.120 0.003 0.000 0.247 121 V C 2.446 178.551 176.094 0.018 0.000 1.051 121 V CA 2.449 64.815 62.300 0.110 0.000 1.036 121 V CB -0.624 31.328 31.823 0.215 0.000 0.654 121 V HN 0.590 nan 8.190 nan 0.000 0.451 122 K N -0.435 119.859 120.400 -0.176 0.000 2.026 122 K HA -0.247 4.075 4.320 0.003 0.000 0.208 122 K C 2.178 178.661 176.600 -0.195 0.000 1.048 122 K CA 2.086 58.028 56.287 -0.575 0.000 0.929 122 K CB -0.358 31.835 32.500 -0.512 0.000 0.713 122 K HN 0.390 nan 8.250 nan 0.000 0.439 123 F N 1.307 121.180 119.950 -0.128 0.000 2.126 123 F HA -0.163 4.366 4.527 0.003 0.000 0.299 123 F C 1.967 177.736 175.800 -0.051 0.000 1.096 123 F CA 1.640 59.601 58.000 -0.066 0.000 1.255 123 F CB -0.435 38.546 39.000 -0.032 0.000 0.997 123 F HN 0.115 nan 8.300 nan 0.000 0.479 124 A N 0.144 122.978 122.820 0.024 0.000 1.969 124 A HA -0.089 4.233 4.320 0.003 0.000 0.218 124 A C 2.076 179.631 177.584 -0.048 0.000 1.169 124 A CA 1.461 53.511 52.037 0.022 0.000 0.635 124 A CB -1.120 18.001 19.000 0.202 0.000 0.810 124 A HN 0.516 nan 8.150 nan 0.000 0.445 125 L N -0.023 121.085 121.223 -0.192 0.000 1.976 125 L HA -0.100 4.242 4.340 0.003 0.000 0.209 125 L C 2.294 178.825 176.870 -0.565 0.000 1.071 125 L CA 1.791 56.174 54.840 -0.762 0.000 0.746 125 L CB -0.538 41.026 42.059 -0.826 0.000 0.890 125 L HN 0.391 nan 8.230 nan 0.000 0.432 126 L N -0.426 120.555 121.223 -0.403 0.000 2.042 126 L HA -0.259 4.083 4.340 0.003 0.000 0.210 126 L C 2.325 178.975 176.870 -0.367 0.000 1.076 126 L CA 1.873 56.562 54.840 -0.250 0.000 0.749 126 L CB -0.877 41.134 42.059 -0.080 0.000 0.893 126 L HN 0.434 nan 8.230 nan 0.000 0.432 127 D N -0.666 119.444 120.400 -0.484 0.000 2.117 127 D HA -0.169 4.473 4.640 0.003 0.000 0.197 127 D C 1.987 178.039 176.300 -0.413 0.000 0.987 127 D CA 1.558 55.248 54.000 -0.515 0.000 0.829 127 D CB 0.235 40.663 40.800 -0.620 0.000 0.961 127 D HN 0.130 nan 8.370 nan 0.000 0.460 128 T N -0.163 114.198 114.554 -0.321 0.000 2.777 128 T HA -0.073 4.279 4.350 0.003 0.000 0.266 128 T C 2.002 176.543 174.700 -0.265 0.000 1.040 128 T CA 0.837 62.808 62.100 -0.214 0.000 1.141 128 T CB -0.187 68.617 68.868 -0.106 0.000 0.868 128 T HN 0.195 nan 8.240 nan 0.000 0.444 129 I N 0.887 121.249 120.570 -0.347 0.000 2.202 129 I HA -0.156 4.016 4.170 0.003 0.000 0.242 129 I C 2.642 178.472 176.117 -0.478 0.000 1.091 129 I CA 1.252 62.359 61.300 -0.322 0.000 1.368 129 I CB -0.324 37.465 38.000 -0.351 0.000 1.058 129 I HN 0.170 nan 8.210 nan 0.000 0.410 130 K N 1.057 120.851 120.400 -1.010 0.000 2.063 130 K HA -0.272 4.049 4.320 0.003 0.000 0.208 130 K C 2.046 178.211 176.600 -0.725 0.000 1.048 130 K CA 1.891 57.251 56.287 -1.544 0.000 0.928 130 K CB -0.016 31.352 32.500 -1.887 0.000 0.713 130 K HN 0.091 nan 8.250 nan 0.000 0.442 131 E N 0.418 120.323 120.200 -0.492 0.000 2.204 131 E HA -0.130 4.222 4.350 0.003 0.000 0.194 131 E C 1.529 178.010 176.600 -0.199 0.000 0.989 131 E CA 1.154 57.380 56.400 -0.290 0.000 0.824 131 E CB 0.253 29.823 29.700 -0.217 0.000 0.756 131 E HN 0.290 nan 8.360 nan 0.000 0.477 132 E N -0.377 119.708 120.200 -0.192 0.000 2.276 132 E HA 0.030 4.382 4.350 0.003 0.000 0.193 132 E C 0.644 177.200 176.600 -0.073 0.000 0.983 132 E CA 0.428 56.759 56.400 -0.116 0.000 0.861 132 E CB 0.250 29.886 29.700 -0.108 0.000 0.817 132 E HN 0.232 nan 8.360 nan 0.000 0.485 133 V N 0.827 120.708 119.914 -0.054 0.000 2.785 133 V HA 0.381 4.502 4.120 0.003 0.000 0.300 133 V C -2.335 173.777 176.094 0.030 0.000 1.062 133 V CA -2.143 60.175 62.300 0.031 0.000 1.029 133 V CB 0.854 32.763 31.823 0.143 0.000 1.024 133 V HN -0.135 nan 8.190 nan 0.000 0.477 134 P HA 0.133 nan 4.420 nan 0.000 0.268 134 P C 0.722 178.072 177.300 0.083 0.000 1.205 134 P CA 0.436 63.563 63.100 0.045 0.000 0.771 134 P CB 1.190 32.915 31.700 0.042 0.000 0.858 135 A N 3.422 126.280 122.820 0.064 0.000 2.032 135 A HA -0.239 4.083 4.320 0.003 0.000 0.221 135 A C 1.591 179.248 177.584 0.122 0.000 1.165 135 A CA 2.176 54.271 52.037 0.097 0.000 0.645 135 A CB -1.346 17.689 19.000 0.059 0.000 0.807 135 A HN 0.675 nan 8.150 nan 0.000 0.453 136 D N -0.575 119.878 120.400 0.088 0.000 2.312 136 D HA -0.144 4.498 4.640 0.003 0.000 0.211 136 D C 1.649 178.003 176.300 0.091 0.000 0.964 136 D CA 1.349 55.395 54.000 0.076 0.000 0.877 136 D CB -0.423 40.407 40.800 0.051 0.000 0.924 136 D HN 0.677 nan 8.370 nan 0.000 0.515 137 M N -2.624 117.053 119.600 0.129 0.000 2.491 137 M HA 0.184 4.665 4.480 0.003 0.000 0.259 137 M C 0.537 176.956 176.300 0.199 0.000 1.163 137 M CA -0.668 54.715 55.300 0.137 0.000 1.109 137 M CB 0.346 33.027 32.600 0.135 0.000 1.353 137 M HN 0.051 nan 8.290 nan 0.000 0.500 138 W N 4.318 125.643 121.300 0.042 0.000 2.158 138 W HA 0.410 5.072 4.660 0.003 0.000 0.339 138 W C -0.782 175.761 176.519 0.040 0.000 1.294 138 W CA 0.935 58.308 57.345 0.046 0.000 1.231 138 W CB 0.860 30.335 29.460 0.026 0.000 1.143 138 W HN 0.483 nan 8.180 nan 0.000 0.571 139 S N 3.570 118.861 115.700 -0.680 0.000 2.615 139 S HA 0.333 4.805 4.470 0.003 0.000 0.268 139 S C -2.536 171.639 174.600 -0.708 0.000 1.146 139 S CA -1.149 56.758 58.200 -0.488 0.000 0.818 139 S CB 2.180 65.245 63.200 -0.225 0.000 1.111 139 S HN 0.229 nan 8.310 nan 0.000 0.465 140 P HA 0.050 nan 4.420 nan 0.000 0.218 140 P C 1.628 178.759 177.300 -0.281 0.000 1.149 140 P CA 2.067 64.990 63.100 -0.295 0.000 0.817 140 P CB -0.193 31.427 31.700 -0.133 0.000 0.785 141 A N -0.693 121.984 122.820 -0.238 0.000 1.902 141 A HA -0.213 4.109 4.320 0.003 0.000 0.217 141 A C 2.256 179.721 177.584 -0.199 0.000 1.181 141 A CA 1.878 53.806 52.037 -0.182 0.000 0.623 141 A CB -1.455 17.455 19.000 -0.149 0.000 0.818 141 A HN 0.154 nan 8.150 nan 0.000 0.443 142 M N -0.695 118.735 119.600 -0.283 0.000 2.175 142 M HA -0.140 4.342 4.480 0.003 0.000 0.264 142 M C 2.154 178.373 176.300 -0.135 0.000 1.063 142 M CA 2.252 57.441 55.300 -0.185 0.000 1.119 142 M CB -0.174 32.315 32.600 -0.186 0.000 1.377 142 M HN 0.442 nan 8.290 nan 0.000 0.415 143 K N -0.468 119.622 120.400 -0.517 0.000 2.026 143 K HA -0.136 4.186 4.320 0.003 0.000 0.208 143 K C 1.799 178.424 176.600 0.042 0.000 1.048 143 K CA 1.985 58.114 56.287 -0.264 0.000 0.929 143 K CB -0.103 32.201 32.500 -0.327 0.000 0.713 143 K HN 0.291 nan 8.250 nan 0.000 0.439 144 S N 0.261 115.949 115.700 -0.020 0.000 2.402 144 S HA -0.082 4.390 4.470 0.003 0.000 0.229 144 S C 1.886 176.558 174.600 0.121 0.000 1.021 144 S CA 0.966 59.197 58.200 0.052 0.000 0.974 144 S CB -0.166 63.033 63.200 -0.000 0.000 0.800 144 S HN 0.522 nan 8.310 nan 0.000 0.484 145 A N 0.545 123.410 122.820 0.075 0.000 1.877 145 A HA -0.122 4.200 4.320 0.003 0.000 0.216 145 A C 1.821 179.567 177.584 0.269 0.000 1.186 145 A CA 1.275 53.376 52.037 0.107 0.000 0.620 145 A CB -1.057 17.885 19.000 -0.096 0.000 0.822 145 A HN 0.668 nan 8.150 nan 0.000 0.443 146 W N 0.550 121.946 121.300 0.161 0.000 2.358 146 W HA -0.132 4.530 4.660 0.003 0.000 0.303 146 W C 2.861 179.464 176.519 0.141 0.000 1.208 146 W CA 1.583 59.014 57.345 0.144 0.000 1.274 146 W CB -0.306 29.223 29.460 0.115 0.000 1.138 146 W HN 0.283 nan 8.180 nan 0.000 0.515 147 S N -0.063 115.856 115.700 0.366 0.000 2.368 147 S HA -0.192 4.280 4.470 0.003 0.000 0.225 147 S C 1.605 176.372 174.600 0.279 0.000 1.030 147 S CA 1.358 59.719 58.200 0.267 0.000 0.999 147 S CB -0.403 62.909 63.200 0.186 0.000 0.844 147 S HN 0.233 nan 8.310 nan 0.000 0.459 148 E N 1.498 121.870 120.200 0.287 0.000 2.077 148 E HA -0.076 4.276 4.350 0.003 0.000 0.193 148 E C 2.403 179.167 176.600 0.273 0.000 0.989 148 E CA 1.139 57.734 56.400 0.325 0.000 0.800 148 E CB -0.524 29.419 29.700 0.404 0.000 0.746 148 E HN 0.471 nan 8.360 nan 0.000 0.452 149 A N 0.700 123.591 122.820 0.118 0.000 1.858 149 A HA -0.229 4.093 4.320 0.003 0.000 0.216 149 A C 2.197 179.815 177.584 0.058 0.000 1.190 149 A CA 1.686 53.664 52.037 -0.099 0.000 0.617 149 A CB -1.093 17.791 19.000 -0.194 0.000 0.827 149 A HN 0.367 nan 8.150 nan 0.000 0.443 150 Y N 1.078 121.411 120.300 0.055 0.000 2.097 150 Y HA -0.277 4.275 4.550 0.003 0.000 0.282 150 Y C 2.032 177.928 175.900 -0.007 0.000 1.152 150 Y CA 2.270 60.392 58.100 0.037 0.000 1.136 150 Y CB -0.245 38.261 38.460 0.076 0.000 0.975 150 Y HN 0.367 nan 8.280 nan 0.000 0.498 151 D N -0.889 119.625 120.400 0.190 0.000 2.123 151 D HA -0.199 4.443 4.640 0.003 0.000 0.196 151 D C 1.908 178.076 176.300 -0.220 0.000 0.992 151 D CA 2.074 56.067 54.000 -0.011 0.000 0.833 151 D CB -0.499 40.295 40.800 -0.010 0.000 0.954 151 D HN 0.540 nan 8.370 nan 0.000 0.455 152 H N -0.506 118.496 119.070 -0.112 0.000 2.389 152 H HA -0.001 4.557 4.556 0.003 0.000 0.299 152 H C 1.861 177.070 175.328 -0.198 0.000 1.081 152 H CA 0.619 56.582 56.048 -0.142 0.000 1.345 152 H CB -0.127 29.553 29.762 -0.136 0.000 1.393 152 H HN 0.025 nan 8.280 nan 0.000 0.520 153 L N 0.116 121.254 121.223 -0.140 0.000 2.017 153 L HA -0.135 4.207 4.340 0.003 0.000 0.208 153 L C 2.058 178.736 176.870 -0.321 0.000 1.073 153 L CA 1.240 55.952 54.840 -0.215 0.000 0.745 153 L CB -0.652 41.258 42.059 -0.247 0.000 0.894 153 L HN 0.102 nan 8.230 nan 0.000 0.432 154 V N 0.178 119.798 119.914 -0.490 0.000 2.343 154 V HA -0.303 3.819 4.120 0.003 0.000 0.247 154 V C 2.812 178.596 176.094 -0.517 0.000 1.051 154 V CA 1.689 63.587 62.300 -0.670 0.000 1.036 154 V CB -1.265 30.069 31.823 -0.816 0.000 0.654 154 V HN 0.633 nan 8.190 nan 0.000 0.451 155 A N -0.266 122.338 122.820 -0.359 0.000 1.933 155 A HA -0.097 4.225 4.320 0.003 0.000 0.218 155 A C 2.399 179.871 177.584 -0.187 0.000 1.175 155 A CA 2.001 53.883 52.037 -0.258 0.000 0.628 155 A CB -0.663 18.203 19.000 -0.223 0.000 0.814 155 A HN 0.574 nan 8.150 nan 0.000 0.444 156 A N 0.036 122.757 122.820 -0.165 0.000 1.898 156 A HA -0.051 4.271 4.320 0.003 0.000 0.216 156 A C 2.114 179.636 177.584 -0.103 0.000 1.181 156 A CA 1.460 53.433 52.037 -0.106 0.000 0.620 156 A CB -0.563 18.385 19.000 -0.086 0.000 0.819 156 A HN 0.492 nan 8.150 nan 0.000 0.442 157 I N -0.493 119.987 120.570 -0.151 0.000 2.179 157 I HA -0.262 3.909 4.170 0.003 0.000 0.242 157 I C 2.367 178.439 176.117 -0.076 0.000 1.088 157 I CA 1.529 62.768 61.300 -0.102 0.000 1.357 157 I CB -0.334 37.574 38.000 -0.152 0.000 1.051 157 I HN 0.269 nan 8.210 nan 0.000 0.409 158 K N 0.350 120.650 120.400 -0.167 0.000 2.211 158 K HA -0.249 4.073 4.320 0.003 0.000 0.204 158 K C 2.118 178.696 176.600 -0.036 0.000 1.047 158 K CA 1.188 57.420 56.287 -0.092 0.000 0.935 158 K CB -0.166 32.240 32.500 -0.157 0.000 0.728 158 K HN 0.400 nan 8.250 nan 0.000 0.452 159 Q N 0.539 120.310 119.800 -0.050 0.000 2.167 159 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 159 Q C 0.734 176.733 176.000 -0.002 0.000 0.970 159 Q CA 0.989 56.776 55.803 -0.026 0.000 0.855 159 Q CB 0.396 29.114 28.738 -0.033 0.000 0.911 159 Q HN 0.175 nan 8.270 nan 0.000 0.438 160 E N -0.655 119.550 120.200 0.009 0.000 2.394 160 E HA 0.053 4.405 4.350 0.003 0.000 0.191 160 E C 0.419 177.049 176.600 0.050 0.000 1.044 160 E CA 0.190 56.607 56.400 0.028 0.000 0.939 160 E CB 0.359 30.080 29.700 0.035 0.000 1.089 160 E HN 0.437 nan 8.360 nan 0.000 0.456 161 M N -0.239 119.392 119.600 0.052 0.000 2.347 161 M HA 0.166 4.648 4.480 0.003 0.000 0.302 161 M C -0.123 176.211 176.300 0.056 0.000 1.051 161 M CA 0.312 55.657 55.300 0.075 0.000 0.988 161 M CB 0.752 33.421 32.600 0.114 0.000 1.475 161 M HN -0.240 nan 8.290 nan 0.000 0.530 162 K N 0.139 120.561 120.400 0.037 0.000 2.536 162 K HA 0.539 4.861 4.320 0.003 0.000 0.269 162 K C -2.732 173.881 176.600 0.020 0.000 0.965 162 K CA -1.742 54.562 56.287 0.028 0.000 0.860 162 K CB 1.539 34.053 32.500 0.023 0.000 1.423 162 K HN -0.238 nan 8.250 nan 0.000 0.438 163 P HA -0.077 nan 4.420 nan 0.000 0.267 163 P C -0.730 176.576 177.300 0.010 0.000 1.195 163 P CA 0.091 63.199 63.100 0.013 0.000 0.773 163 P CB 0.331 32.038 31.700 0.011 0.000 0.837 164 A N 2.467 125.292 122.820 0.008 0.000 2.639 164 A HA -0.077 4.245 4.320 0.003 0.000 0.229 164 A C 0.530 178.117 177.584 0.004 0.000 1.062 164 A CA 0.210 52.250 52.037 0.006 0.000 0.761 164 A CB -0.358 18.646 19.000 0.005 0.000 0.988 164 A HN 0.599 nan 8.150 nan 0.000 0.510 165 E N 0.000 120.201 120.200 0.002 0.000 2.725 165 E HA 0.000 4.352 4.350 0.003 0.000 0.291 165 E CA 0.000 56.400 56.400 0.000 0.000 0.976 165 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440