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 1av1_1_B DATA FIRST_RESID 43 DATA SEQUENCE MLKLLDNWDS VTSTFSKLRE QLGPVTQEFW DNLEKETEGL RQEMSKDLEE DATA SEQUENCE VKAKVQPYLD DFQKKWQEEM ELYRQKVEPL RAELQEGARQ KLHELQEKLS DATA SEQUENCE PLGEEMRDRA RAHVDALRTH LAPYSDELRQ RLAARLEALK ENGGARLAEY DATA SEQUENCE HAKATEHLST LSEKAKPALE DLRQGLLPVL ESFKVSFLSA LEEYTKKLNT DATA SEQUENCE Q 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 43 M HA 0.000 nan 4.480 nan 0.000 0.227 43 M C 0.000 176.313 176.300 0.022 0.000 1.140 43 M CA 0.000 55.310 55.300 0.016 0.000 0.988 43 M CB 0.000 32.609 32.600 0.015 0.000 1.302 44 L N 1.897 123.136 121.223 0.027 0.000 2.625 44 L HA 0.316 4.657 4.340 0.001 0.000 0.255 44 L C 0.340 177.235 176.870 0.042 0.000 1.493 44 L CA -0.072 54.791 54.840 0.038 0.000 0.796 44 L CB 0.681 42.768 42.059 0.048 0.000 1.064 44 L HN 0.461 nan 8.230 nan 0.000 0.516 45 K N 0.008 120.428 120.400 0.033 0.000 2.360 45 K HA -0.066 4.255 4.320 0.001 0.000 0.201 45 K C 1.544 178.167 176.600 0.039 0.000 1.046 45 K CA 1.148 57.454 56.287 0.032 0.000 0.945 45 K CB 0.103 32.617 32.500 0.023 0.000 0.750 45 K HN 0.482 nan 8.250 nan 0.000 0.464 46 L N 0.283 121.532 121.223 0.044 0.000 2.418 46 L HA 0.002 4.343 4.340 0.001 0.000 0.218 46 L C 1.975 178.893 176.870 0.079 0.000 1.125 46 L CA -0.018 54.850 54.840 0.047 0.000 0.835 46 L CB -0.383 41.699 42.059 0.039 0.000 0.953 46 L HN 0.132 nan 8.230 nan 0.000 0.454 47 L N 1.075 122.357 121.223 0.098 0.000 2.151 47 L HA -0.279 4.062 4.340 0.001 0.000 0.215 47 L C 1.862 178.842 176.870 0.183 0.000 1.084 47 L CA 1.853 56.786 54.840 0.154 0.000 0.764 47 L CB -0.620 41.502 42.059 0.104 0.000 0.891 47 L HN 0.408 nan 8.230 nan 0.000 0.435 48 D N -1.294 119.175 120.400 0.116 0.000 2.379 48 D HA -0.128 4.513 4.640 0.001 0.000 0.243 48 D C 1.135 177.496 176.300 0.102 0.000 1.088 48 D CA 0.270 54.334 54.000 0.107 0.000 0.925 48 D CB -0.543 40.296 40.800 0.066 0.000 0.888 48 D HN 0.472 nan 8.370 nan 0.000 0.529 49 N N 0.530 119.289 118.700 0.098 0.000 2.171 49 N HA -0.128 4.613 4.740 0.001 0.000 0.184 49 N C 1.428 176.937 175.510 -0.001 0.000 1.021 49 N CA 0.693 53.744 53.050 0.001 0.000 0.854 49 N CB -0.510 37.923 38.487 -0.090 0.000 0.994 49 N HN 0.408 nan 8.380 nan 0.000 0.426 50 W N 1.704 123.023 121.300 0.033 0.000 2.465 50 W HA -0.050 4.611 4.660 0.001 0.000 0.268 50 W C 1.649 178.194 176.519 0.044 0.000 1.242 50 W CA 0.376 57.743 57.345 0.038 0.000 1.248 50 W CB -0.227 29.247 29.460 0.024 0.000 1.118 50 W HN 0.045 nan 8.180 nan 0.000 0.587 51 D N -0.436 120.107 120.400 0.239 0.000 2.117 51 D HA -0.179 4.462 4.640 0.001 0.000 0.197 51 D C 2.346 178.712 176.300 0.110 0.000 0.987 51 D CA 2.160 56.248 54.000 0.147 0.000 0.829 51 D CB -0.591 40.270 40.800 0.101 0.000 0.961 51 D HN 0.094 nan 8.370 nan 0.000 0.460 52 S N -0.606 115.146 115.700 0.086 0.000 2.436 52 S HA -0.043 4.428 4.470 0.001 0.000 0.228 52 S C 2.119 176.768 174.600 0.082 0.000 1.014 52 S CA 0.369 58.600 58.200 0.051 0.000 0.950 52 S CB -0.369 62.844 63.200 0.022 0.000 0.784 52 S HN 0.080 nan 8.310 nan 0.000 0.504 53 V N 3.173 123.171 119.914 0.140 0.000 2.307 53 V HA -0.151 3.970 4.120 0.001 0.000 0.245 53 V C 3.200 179.505 176.094 0.352 0.000 1.045 53 V CA 2.089 64.558 62.300 0.282 0.000 1.024 53 V CB -1.630 30.250 31.823 0.094 0.000 0.651 53 V HN 0.825 nan 8.190 nan 0.000 0.449 54 T N -2.501 112.199 114.554 0.242 0.000 2.701 54 T HA -0.158 4.193 4.350 0.001 0.000 0.263 54 T C 1.837 176.615 174.700 0.130 0.000 1.040 54 T CA 1.668 63.889 62.100 0.202 0.000 1.147 54 T CB -0.620 68.355 68.868 0.178 0.000 0.865 54 T HN 0.324 nan 8.240 nan 0.000 0.426 55 S N 0.958 116.708 115.700 0.083 0.000 2.653 55 S HA 0.072 4.543 4.470 0.001 0.000 0.233 55 S C 1.544 176.132 174.600 -0.020 0.000 0.970 55 S CA 0.796 59.015 58.200 0.032 0.000 0.947 55 S CB -0.537 62.676 63.200 0.022 0.000 0.771 55 S HN 0.689 nan 8.310 nan 0.000 0.538 56 T N 0.383 114.906 114.554 -0.053 0.000 3.286 56 T HA 0.261 4.612 4.350 0.001 0.000 0.237 56 T C 1.143 175.687 174.700 -0.259 0.000 0.969 56 T CA 0.078 62.038 62.100 -0.234 0.000 1.298 56 T CB -0.337 68.252 68.868 -0.464 0.000 1.053 56 T HN 0.261 nan 8.240 nan 0.000 0.402 57 F N 1.831 121.785 119.950 0.007 0.000 2.009 57 F HA 0.015 4.543 4.527 0.001 0.000 0.293 57 F C 2.977 178.785 175.800 0.014 0.000 1.156 57 F CA 1.226 59.230 58.000 0.008 0.000 1.168 57 F CB -1.028 37.977 39.000 0.007 0.000 0.981 57 F HN 0.110 nan 8.300 nan 0.000 0.475 58 S N -0.271 115.580 115.700 0.253 0.000 2.465 58 S HA -0.200 4.271 4.470 0.001 0.000 0.241 58 S C 2.063 176.714 174.600 0.085 0.000 1.000 58 S CA 1.217 59.502 58.200 0.141 0.000 0.964 58 S CB -0.445 62.830 63.200 0.125 0.000 0.763 58 S HN 0.311 nan 8.310 nan 0.000 0.512 59 K N 0.235 120.674 120.400 0.065 0.000 1.991 59 K HA -0.040 4.281 4.320 0.001 0.000 0.207 59 K C 2.075 178.683 176.600 0.015 0.000 1.045 59 K CA 1.383 57.688 56.287 0.028 0.000 0.937 59 K CB -0.435 32.069 32.500 0.007 0.000 0.720 59 K HN 0.379 nan 8.250 nan 0.000 0.438 60 L N 2.450 123.674 121.223 0.002 0.000 2.129 60 L HA -0.226 4.115 4.340 0.001 0.000 0.212 60 L C 2.437 179.313 176.870 0.011 0.000 1.087 60 L CA 1.651 56.489 54.840 -0.003 0.000 0.757 60 L CB -0.622 41.428 42.059 -0.015 0.000 0.896 60 L HN 0.204 nan 8.230 nan 0.000 0.434 61 R N 0.157 120.673 120.500 0.027 0.000 2.096 61 R HA -0.239 4.102 4.340 0.001 0.000 0.240 61 R C 1.951 178.263 176.300 0.020 0.000 1.139 61 R CA 2.288 58.406 56.100 0.030 0.000 0.952 61 R CB -0.593 29.733 30.300 0.044 0.000 0.854 61 R HN 0.587 nan 8.270 nan 0.000 0.436 62 E N 0.188 120.399 120.200 0.018 0.000 2.204 62 E HA -0.155 4.195 4.350 0.001 0.000 0.195 62 E C 2.157 178.761 176.600 0.006 0.000 0.990 62 E CA 0.823 57.230 56.400 0.012 0.000 0.821 62 E CB 0.046 29.753 29.700 0.013 0.000 0.750 62 E HN 0.467 nan 8.360 nan 0.000 0.477 63 Q N -0.125 119.677 119.800 0.003 0.000 2.297 63 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 63 Q C 1.534 177.531 176.000 -0.005 0.000 0.962 63 Q CA 0.746 56.547 55.803 -0.004 0.000 0.879 63 Q CB 0.168 28.901 28.738 -0.009 0.000 0.947 63 Q HN 0.259 nan 8.270 nan 0.000 0.462 64 L N -0.307 120.916 121.223 -0.000 0.000 2.592 64 L HA 0.122 4.463 4.340 0.001 0.000 0.227 64 L C 1.996 178.872 176.870 0.009 0.000 1.127 64 L CA 0.481 55.321 54.840 -0.000 0.000 0.884 64 L CB -0.332 41.730 42.059 0.005 0.000 1.065 64 L HN 0.115 nan 8.230 nan 0.000 0.457 65 G N 0.603 109.408 108.800 0.009 0.000 2.450 65 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 65 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 65 G C -0.637 174.275 174.900 0.019 0.000 1.130 65 G CA 0.451 45.558 45.100 0.011 0.000 0.760 65 G HN 0.292 nan 8.290 nan 0.000 0.557 66 P HA -0.022 nan 4.420 nan 0.000 0.229 66 P C 1.881 179.201 177.300 0.034 0.000 1.150 66 P CA 0.250 63.361 63.100 0.019 0.000 0.765 66 P CB 0.069 31.768 31.700 -0.002 0.000 0.783 67 V N -0.457 119.480 119.914 0.038 0.000 2.255 67 V HA -0.261 3.859 4.120 0.001 0.000 0.247 67 V C 2.107 178.312 176.094 0.184 0.000 1.051 67 V CA 2.628 64.975 62.300 0.078 0.000 1.018 67 V CB -1.592 30.285 31.823 0.089 0.000 0.641 67 V HN 0.206 nan 8.190 nan 0.000 0.445 68 T N -0.655 113.980 114.554 0.136 0.000 3.035 68 T HA -0.191 4.159 4.350 0.001 0.000 0.268 68 T C 1.741 176.525 174.700 0.140 0.000 1.109 68 T CA 1.417 63.600 62.100 0.139 0.000 1.119 68 T CB -0.104 68.769 68.868 0.008 0.000 0.900 68 T HN 0.636 nan 8.240 nan 0.000 0.503 69 Q N 0.833 120.697 119.800 0.106 0.000 2.061 69 Q HA -0.032 4.308 4.340 0.001 0.000 0.195 69 Q C 2.336 178.406 176.000 0.117 0.000 0.967 69 Q CA 0.984 56.840 55.803 0.088 0.000 0.829 69 Q CB -0.004 28.764 28.738 0.050 0.000 0.900 69 Q HN 0.540 nan 8.270 nan 0.000 0.450 70 E N -0.833 119.439 120.200 0.121 0.000 2.075 70 E HA -0.077 4.274 4.350 0.001 0.000 0.190 70 E C 1.742 178.509 176.600 0.278 0.000 0.969 70 E CA 0.203 56.685 56.400 0.137 0.000 0.815 70 E CB 0.014 29.746 29.700 0.053 0.000 0.776 70 E HN 0.247 nan 8.360 nan 0.000 0.457 71 F N 0.845 120.846 119.950 0.085 0.000 2.016 71 F HA -0.167 4.361 4.527 0.001 0.000 0.290 71 F C 2.358 178.234 175.800 0.127 0.000 1.166 71 F CA 0.796 58.848 58.000 0.087 0.000 1.156 71 F CB -1.391 37.663 39.000 0.091 0.000 0.995 71 F HN 0.256 nan 8.300 nan 0.000 0.477 72 W N 1.521 122.928 121.300 0.177 0.000 2.350 72 W HA -0.251 4.409 4.660 0.000 0.000 0.289 72 W C 2.029 178.574 176.519 0.043 0.000 1.215 72 W CA 2.202 59.582 57.345 0.058 0.000 1.236 72 W CB -0.872 28.622 29.460 0.056 0.000 1.130 72 W HN 0.251 nan 8.180 nan 0.000 0.541 73 D N -0.391 120.215 120.400 0.342 0.000 2.084 73 D HA -0.215 4.426 4.640 0.001 0.000 0.196 73 D C 1.880 178.270 176.300 0.150 0.000 0.985 73 D CA 1.497 55.631 54.000 0.222 0.000 0.826 73 D CB -0.362 40.531 40.800 0.155 0.000 0.978 73 D HN -0.149 nan 8.370 nan 0.000 0.456 74 N N -0.021 118.760 118.700 0.135 0.000 2.381 74 N HA -0.091 4.650 4.740 0.001 0.000 0.182 74 N C 1.580 177.107 175.510 0.029 0.000 1.025 74 N CA 0.106 53.207 53.050 0.085 0.000 0.888 74 N CB -0.169 38.383 38.487 0.109 0.000 0.965 74 N HN 0.208 nan 8.380 nan 0.000 0.438 75 L N 1.430 122.652 121.223 -0.002 0.000 1.948 75 L HA -0.101 4.240 4.340 0.001 0.000 0.212 75 L C 2.023 178.833 176.870 -0.100 0.000 1.074 75 L CA 1.849 56.607 54.840 -0.137 0.000 0.753 75 L CB -1.288 40.588 42.059 -0.304 0.000 0.888 75 L HN 0.254 nan 8.230 nan 0.000 0.432 76 E N -0.285 119.890 120.200 -0.041 0.000 2.130 76 E HA -0.308 4.043 4.350 0.001 0.000 0.196 76 E C 2.215 178.830 176.600 0.025 0.000 0.998 76 E CA 1.729 58.141 56.400 0.020 0.000 0.806 76 E CB 0.000 29.801 29.700 0.169 0.000 0.738 76 E HN 0.365 nan 8.360 nan 0.000 0.459 77 K N 0.543 120.966 120.400 0.039 0.000 2.001 77 K HA -0.253 4.068 4.320 0.001 0.000 0.214 77 K C 2.011 178.617 176.600 0.010 0.000 1.050 77 K CA 2.033 58.338 56.287 0.031 0.000 0.934 77 K CB -0.040 32.484 32.500 0.040 0.000 0.718 77 K HN 0.109 nan 8.250 nan 0.000 0.443 78 E N -0.529 119.669 120.200 -0.004 0.000 2.028 78 E HA -0.106 4.245 4.350 0.001 0.000 0.190 78 E C 2.014 178.599 176.600 -0.025 0.000 0.984 78 E CA 1.452 57.844 56.400 -0.014 0.000 0.800 78 E CB -0.058 29.631 29.700 -0.020 0.000 0.758 78 E HN 0.364 nan 8.360 nan 0.000 0.448 79 T N 1.077 115.604 114.554 -0.044 0.000 2.481 79 T HA -0.304 4.047 4.350 0.001 0.000 0.252 79 T C 1.810 176.491 174.700 -0.033 0.000 1.242 79 T CA 2.154 64.221 62.100 -0.054 0.000 1.170 79 T CB -0.416 68.402 68.868 -0.084 0.000 0.860 79 T HN 0.245 nan 8.240 nan 0.000 0.422 80 E N 0.030 120.218 120.200 -0.020 0.000 2.285 80 E HA 0.017 4.368 4.350 0.001 0.000 0.194 80 E C 2.336 178.934 176.600 -0.003 0.000 0.997 80 E CA 0.667 57.063 56.400 -0.007 0.000 0.845 80 E CB -0.403 29.301 29.700 0.007 0.000 0.782 80 E HN 0.532 nan 8.360 nan 0.000 0.491 81 G N 0.719 109.518 108.800 -0.003 0.000 2.408 81 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 81 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 81 G C 1.440 176.338 174.900 -0.004 0.000 1.150 81 G CA 0.484 45.584 45.100 0.000 0.000 0.776 81 G HN 0.189 nan 8.290 nan 0.000 0.542 82 L N -0.430 120.787 121.223 -0.010 0.000 2.249 82 L HA 0.172 4.513 4.340 0.001 0.000 0.207 82 L C 2.764 179.627 176.870 -0.012 0.000 1.090 82 L CA 0.445 55.278 54.840 -0.011 0.000 0.802 82 L CB -0.388 41.661 42.059 -0.016 0.000 0.947 82 L HN 0.149 nan 8.230 nan 0.000 0.453 83 R N 0.916 121.408 120.500 -0.014 0.000 2.103 83 R HA -0.276 4.065 4.340 0.001 0.000 0.242 83 R C 2.287 178.582 176.300 -0.009 0.000 1.142 83 R CA 2.151 58.243 56.100 -0.013 0.000 0.960 83 R CB -0.239 30.053 30.300 -0.013 0.000 0.858 83 R HN 0.418 nan 8.270 nan 0.000 0.439 84 Q N 0.450 120.246 119.800 -0.006 0.000 2.030 84 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 84 Q C 1.900 177.898 176.000 -0.004 0.000 0.986 84 Q CA 2.162 57.963 55.803 -0.003 0.000 0.843 84 Q CB -0.111 28.627 28.738 -0.000 0.000 0.904 84 Q HN 0.501 nan 8.270 nan 0.000 0.420 85 E N -0.573 119.624 120.200 -0.005 0.000 2.265 85 E HA -0.213 4.137 4.350 0.001 0.000 0.196 85 E C 1.816 178.412 176.600 -0.007 0.000 0.996 85 E CA 1.019 57.416 56.400 -0.005 0.000 0.832 85 E CB 0.016 29.713 29.700 -0.005 0.000 0.756 85 E HN 0.329 nan 8.360 nan 0.000 0.491 86 M N 0.146 119.741 119.600 -0.009 0.000 2.074 86 M HA -0.093 4.388 4.480 0.001 0.000 0.258 86 M C 2.309 178.604 176.300 -0.009 0.000 1.083 86 M CA 2.028 57.322 55.300 -0.010 0.000 1.128 86 M CB -1.033 31.559 32.600 -0.012 0.000 1.301 86 M HN 0.021 nan 8.290 nan 0.000 0.417 87 S N 0.272 115.967 115.700 -0.009 0.000 2.421 87 S HA -0.321 4.150 4.470 0.001 0.000 0.239 87 S C 2.077 176.672 174.600 -0.007 0.000 1.054 87 S CA 2.357 60.552 58.200 -0.008 0.000 1.035 87 S CB -0.700 62.496 63.200 -0.007 0.000 0.840 87 S HN 0.586 nan 8.310 nan 0.000 0.475 88 K N 0.464 120.860 120.400 -0.006 0.000 2.052 88 K HA -0.253 4.068 4.320 0.001 0.000 0.215 88 K C 1.524 178.121 176.600 -0.006 0.000 1.053 88 K CA 2.375 58.659 56.287 -0.006 0.000 0.934 88 K CB -0.581 31.916 32.500 -0.005 0.000 0.717 88 K HN 0.416 nan 8.250 nan 0.000 0.450 89 D N 0.645 121.041 120.400 -0.007 0.000 2.103 89 D HA -0.217 4.424 4.640 0.001 0.000 0.190 89 D C 1.880 178.175 176.300 -0.008 0.000 0.997 89 D CA 1.381 55.377 54.000 -0.007 0.000 0.833 89 D CB -0.306 40.489 40.800 -0.008 0.000 0.961 89 D HN 0.148 nan 8.370 nan 0.000 0.447 90 L N 0.760 121.978 121.223 -0.009 0.000 2.051 90 L HA -0.258 4.083 4.340 0.001 0.000 0.214 90 L C 2.085 178.950 176.870 -0.010 0.000 1.076 90 L CA 1.881 56.715 54.840 -0.010 0.000 0.758 90 L CB -0.324 41.728 42.059 -0.011 0.000 0.890 90 L HN 0.082 nan 8.230 nan 0.000 0.433 91 E N -1.156 119.039 120.200 -0.009 0.000 2.152 91 E HA -0.193 4.158 4.350 0.001 0.000 0.192 91 E C 1.913 178.508 176.600 -0.009 0.000 0.983 91 E CA 0.962 57.357 56.400 -0.009 0.000 0.818 91 E CB 0.043 29.739 29.700 -0.007 0.000 0.758 91 E HN 0.630 nan 8.360 nan 0.000 0.467 92 E N 0.187 120.383 120.200 -0.008 0.000 2.001 92 E HA -0.196 4.155 4.350 0.001 0.000 0.193 92 E C 2.390 178.986 176.600 -0.007 0.000 0.994 92 E CA 1.711 58.106 56.400 -0.007 0.000 0.815 92 E CB -0.354 29.343 29.700 -0.006 0.000 0.770 92 E HN 0.293 nan 8.360 nan 0.000 0.453 93 V N 0.726 120.637 119.914 -0.005 0.000 2.317 93 V HA -0.370 3.751 4.120 0.001 0.000 0.251 93 V C 2.297 178.389 176.094 -0.004 0.000 1.065 93 V CA 2.431 64.730 62.300 -0.002 0.000 1.049 93 V CB -0.762 31.059 31.823 -0.002 0.000 0.651 93 V HN 0.143 nan 8.190 nan 0.000 0.450 94 K N 1.065 121.460 120.400 -0.008 0.000 2.052 94 K HA -0.257 4.064 4.320 0.001 0.000 0.215 94 K C 2.217 178.807 176.600 -0.016 0.000 1.053 94 K CA 2.460 58.740 56.287 -0.011 0.000 0.934 94 K CB -0.938 31.555 32.500 -0.012 0.000 0.717 94 K HN 0.685 nan 8.250 nan 0.000 0.450 95 A N 1.061 123.870 122.820 -0.018 0.000 1.842 95 A HA -0.252 4.069 4.320 0.001 0.000 0.217 95 A C 1.922 179.481 177.584 -0.042 0.000 1.206 95 A CA 2.269 54.289 52.037 -0.028 0.000 0.630 95 A CB -0.713 18.273 19.000 -0.024 0.000 0.839 95 A HN 0.396 nan 8.150 nan 0.000 0.447 96 K N -0.635 119.746 120.400 -0.031 0.000 2.362 96 K HA -0.083 4.238 4.320 0.001 0.000 0.202 96 K C 1.645 178.230 176.600 -0.023 0.000 1.045 96 K CA 1.254 57.520 56.287 -0.034 0.000 0.936 96 K CB -0.275 32.227 32.500 0.003 0.000 0.747 96 K HN 0.369 nan 8.250 nan 0.000 0.467 97 V N 0.367 120.279 119.914 -0.004 0.000 2.575 97 V HA -0.119 4.002 4.120 0.001 0.000 0.242 97 V C 2.240 178.337 176.094 0.005 0.000 1.045 97 V CA 0.915 63.237 62.300 0.036 0.000 1.065 97 V CB -0.153 31.683 31.823 0.021 0.000 0.717 97 V HN 0.220 nan 8.190 nan 0.000 0.467 98 Q N 0.242 120.025 119.800 -0.028 0.000 2.096 98 Q HA -0.191 4.150 4.340 0.001 0.000 0.208 98 Q C 0.222 176.192 176.000 -0.050 0.000 0.993 98 Q CA 2.661 58.446 55.803 -0.029 0.000 0.862 98 Q CB -1.693 27.026 28.738 -0.032 0.000 0.915 98 Q HN 0.500 nan 8.270 nan 0.000 0.416 99 P HA -0.211 nan 4.420 nan 0.000 0.215 99 P C 1.159 178.368 177.300 -0.152 0.000 1.163 99 P CA 1.650 64.618 63.100 -0.221 0.000 0.894 99 P CB -0.422 31.007 31.700 -0.451 0.000 0.791 100 Y N -0.358 119.955 120.300 0.021 0.000 2.133 100 Y HA -0.108 4.443 4.550 0.002 0.000 0.287 100 Y C 2.710 178.641 175.900 0.052 0.000 1.134 100 Y CA 0.497 58.615 58.100 0.030 0.000 1.133 100 Y CB -1.783 36.672 38.460 -0.007 0.000 0.987 100 Y HN -0.171 nan 8.280 nan 0.000 0.502 101 L N 0.485 121.802 121.223 0.157 0.000 2.051 101 L HA -0.255 4.086 4.340 0.001 0.000 0.214 101 L C 1.736 178.712 176.870 0.176 0.000 1.076 101 L CA 2.072 56.968 54.840 0.094 0.000 0.758 101 L CB -0.913 41.163 42.059 0.027 0.000 0.890 101 L HN 0.141 nan 8.230 nan 0.000 0.433 102 D N -0.711 119.764 120.400 0.125 0.000 2.103 102 D HA -0.190 4.450 4.640 0.001 0.000 0.199 102 D C 1.857 178.249 176.300 0.153 0.000 0.978 102 D CA 1.329 55.399 54.000 0.117 0.000 0.829 102 D CB -0.330 40.505 40.800 0.058 0.000 0.981 102 D HN 0.456 nan 8.370 nan 0.000 0.464 103 D N 0.015 120.513 120.400 0.162 0.000 2.149 103 D HA -0.215 4.426 4.640 0.001 0.000 0.194 103 D C 1.964 178.391 176.300 0.213 0.000 1.001 103 D CA 0.713 54.816 54.000 0.172 0.000 0.849 103 D CB -0.355 40.575 40.800 0.218 0.000 0.939 103 D HN 0.142 nan 8.370 nan 0.000 0.449 104 F N 0.789 120.796 119.950 0.095 0.000 2.084 104 F HA -0.156 4.372 4.527 0.001 0.000 0.296 104 F C 2.557 178.421 175.800 0.108 0.000 1.111 104 F CA 1.672 59.727 58.000 0.091 0.000 1.224 104 F CB -0.699 38.340 39.000 0.065 0.000 0.991 104 F HN -0.080 nan 8.300 nan 0.000 0.471 105 Q N 1.166 121.137 119.800 0.285 0.000 2.029 105 Q HA -0.278 4.063 4.340 0.001 0.000 0.209 105 Q C 2.135 178.215 176.000 0.134 0.000 0.999 105 Q CA 2.434 58.348 55.803 0.185 0.000 0.857 105 Q CB -0.452 28.384 28.738 0.162 0.000 0.926 105 Q HN 0.399 nan 8.270 nan 0.000 0.415 106 K N -0.144 120.315 120.400 0.099 0.000 2.127 106 K HA -0.220 4.101 4.320 0.001 0.000 0.208 106 K C 2.200 178.821 176.600 0.036 0.000 1.047 106 K CA 1.594 57.920 56.287 0.066 0.000 0.927 106 K CB -0.160 32.372 32.500 0.054 0.000 0.716 106 K HN 0.163 nan 8.250 nan 0.000 0.450 107 K N 0.383 120.784 120.400 0.002 0.000 1.991 107 K HA -0.151 4.170 4.320 0.001 0.000 0.207 107 K C 1.973 178.546 176.600 -0.046 0.000 1.045 107 K CA 1.100 57.358 56.287 -0.048 0.000 0.937 107 K CB -0.258 32.179 32.500 -0.105 0.000 0.720 107 K HN 0.338 nan 8.250 nan 0.000 0.438 108 W N 2.249 123.367 121.300 -0.303 0.000 2.290 108 W HA -0.344 4.317 4.660 0.002 0.000 0.311 108 W C 1.424 177.868 176.519 -0.125 0.000 1.238 108 W CA 1.585 58.777 57.345 -0.254 0.000 1.255 108 W CB -0.251 29.050 29.460 -0.265 0.000 1.145 108 W HN 0.223 nan 8.180 nan 0.000 0.506 109 Q N 0.543 120.301 119.800 -0.070 0.000 2.020 109 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 109 Q C 2.070 177.952 176.000 -0.197 0.000 0.982 109 Q CA 1.845 57.529 55.803 -0.198 0.000 0.838 109 Q CB -1.074 27.664 28.738 0.000 0.000 0.899 109 Q HN 0.467 nan 8.270 nan 0.000 0.423 110 E N 0.598 120.736 120.200 -0.103 0.000 2.169 110 E HA -0.236 4.115 4.350 0.001 0.000 0.202 110 E C 1.856 178.385 176.600 -0.118 0.000 1.016 110 E CA 1.067 57.416 56.400 -0.085 0.000 0.817 110 E CB 0.069 29.737 29.700 -0.053 0.000 0.736 110 E HN 0.374 nan 8.360 nan 0.000 0.462 111 E N 0.299 120.396 120.200 -0.171 0.000 2.075 111 E HA -0.030 4.320 4.350 0.001 0.000 0.190 111 E C 2.181 178.636 176.600 -0.241 0.000 0.969 111 E CA 0.183 56.479 56.400 -0.174 0.000 0.815 111 E CB -0.037 29.571 29.700 -0.153 0.000 0.776 111 E HN 0.220 nan 8.360 nan 0.000 0.457 112 M N 0.739 120.059 119.600 -0.467 0.000 2.108 112 M HA -0.237 4.243 4.480 0.001 0.000 0.257 112 M C 2.045 178.211 176.300 -0.224 0.000 1.071 112 M CA 1.698 56.688 55.300 -0.516 0.000 1.093 112 M CB -0.295 31.837 32.600 -0.780 0.000 1.345 112 M HN 0.089 nan 8.290 nan 0.000 0.403 113 E N 0.185 120.276 120.200 -0.182 0.000 2.130 113 E HA -0.255 4.096 4.350 0.001 0.000 0.196 113 E C 1.866 178.436 176.600 -0.050 0.000 0.998 113 E CA 1.462 57.807 56.400 -0.093 0.000 0.806 113 E CB -0.360 29.293 29.700 -0.079 0.000 0.738 113 E HN 0.426 nan 8.360 nan 0.000 0.459 114 L N 0.166 121.355 121.223 -0.056 0.000 1.990 114 L HA -0.246 4.095 4.340 0.001 0.000 0.213 114 L C 2.140 179.007 176.870 -0.005 0.000 1.072 114 L CA 1.902 56.721 54.840 -0.035 0.000 0.755 114 L CB -1.122 40.911 42.059 -0.043 0.000 0.889 114 L HN 0.071 nan 8.230 nan 0.000 0.432 115 Y N 0.793 121.016 120.300 -0.129 0.000 2.014 115 Y HA -0.356 4.195 4.550 0.002 0.000 0.270 115 Y C 3.056 178.904 175.900 -0.086 0.000 1.145 115 Y CA 2.958 60.992 58.100 -0.111 0.000 1.106 115 Y CB -0.578 37.792 38.460 -0.149 0.000 0.968 115 Y HN 0.315 nan 8.280 nan 0.000 0.484 116 R N 0.077 120.685 120.500 0.180 0.000 2.168 116 R HA -0.373 3.968 4.340 0.001 0.000 0.242 116 R C 2.172 178.493 176.300 0.035 0.000 1.123 116 R CA 2.807 58.960 56.100 0.089 0.000 0.928 116 R CB -0.692 29.620 30.300 0.020 0.000 0.873 116 R HN 0.503 nan 8.270 nan 0.000 0.434 117 Q N 0.007 119.811 119.800 0.005 0.000 2.197 117 Q HA -0.141 4.200 4.340 0.001 0.000 0.207 117 Q C 1.783 177.768 176.000 -0.025 0.000 0.984 117 Q CA 1.843 57.639 55.803 -0.012 0.000 0.869 117 Q CB -0.027 28.699 28.738 -0.019 0.000 0.906 117 Q HN 0.305 nan 8.270 nan 0.000 0.426 118 K N -0.359 120.014 120.400 -0.044 0.000 2.551 118 K HA 0.005 4.326 4.320 0.001 0.000 0.192 118 K C 0.718 177.273 176.600 -0.074 0.000 1.027 118 K CA 0.173 56.416 56.287 -0.073 0.000 1.059 118 K CB 0.446 32.876 32.500 -0.118 0.000 0.831 118 K HN 0.060 nan 8.250 nan 0.000 0.508 119 V N -0.420 119.470 119.914 -0.039 0.000 2.911 119 V HA -0.066 4.055 4.120 0.001 0.000 0.237 119 V C 1.730 177.821 176.094 -0.005 0.000 1.156 119 V CA 0.290 62.578 62.300 -0.021 0.000 1.180 119 V CB 0.130 31.970 31.823 0.028 0.000 0.932 119 V HN 0.194 nan 8.190 nan 0.000 0.483 120 E N 0.883 121.084 120.200 0.002 0.000 2.217 120 E HA -0.273 4.077 4.350 0.001 0.000 0.219 120 E C -0.217 176.383 176.600 -0.001 0.000 1.070 120 E CA 2.530 58.931 56.400 0.003 0.000 0.889 120 E CB -1.548 28.151 29.700 -0.000 0.000 0.768 120 E HN 0.508 nan 8.360 nan 0.000 0.465 121 P HA -0.172 nan 4.420 nan 0.000 0.217 121 P C 1.735 179.032 177.300 -0.005 0.000 1.148 121 P CA 1.265 64.360 63.100 -0.008 0.000 0.828 121 P CB -0.240 31.452 31.700 -0.014 0.000 0.783 122 L N -0.788 120.433 121.223 -0.005 0.000 2.141 122 L HA -0.060 4.281 4.340 0.001 0.000 0.209 122 L C 2.929 179.802 176.870 0.004 0.000 1.094 122 L CA 1.070 55.909 54.840 -0.001 0.000 0.763 122 L CB -0.748 41.311 42.059 -0.001 0.000 0.908 122 L HN -0.098 nan 8.230 nan 0.000 0.437 123 R N 0.244 120.748 120.500 0.006 0.000 2.159 123 R HA -0.152 4.188 4.340 0.001 0.000 0.237 123 R C 2.280 178.584 176.300 0.007 0.000 1.131 123 R CA 1.332 57.437 56.100 0.009 0.000 0.982 123 R CB -0.400 29.906 30.300 0.009 0.000 0.868 123 R HN 0.395 nan 8.270 nan 0.000 0.453 124 A N 1.068 123.891 122.820 0.004 0.000 1.850 124 A HA -0.138 4.182 4.320 0.001 0.000 0.212 124 A C 1.992 179.578 177.584 0.004 0.000 1.208 124 A CA 0.846 52.886 52.037 0.004 0.000 0.609 124 A CB -0.446 18.555 19.000 0.001 0.000 0.860 124 A HN 0.298 nan 8.150 nan 0.000 0.448 125 E N -0.107 120.094 120.200 0.002 0.000 2.233 125 E HA -0.234 4.117 4.350 0.001 0.000 0.199 125 E C 1.877 178.480 176.600 0.005 0.000 1.004 125 E CA 1.587 57.988 56.400 0.002 0.000 0.819 125 E CB -0.239 29.460 29.700 -0.001 0.000 0.738 125 E HN 0.691 nan 8.360 nan 0.000 0.478 126 L N -1.041 120.186 121.223 0.006 0.000 2.200 126 L HA 0.037 4.378 4.340 0.001 0.000 0.200 126 L C 2.536 179.413 176.870 0.011 0.000 1.072 126 L CA 0.872 55.717 54.840 0.008 0.000 0.787 126 L CB -0.444 41.621 42.059 0.009 0.000 0.957 126 L HN 0.031 nan 8.230 nan 0.000 0.459 127 Q N 0.306 120.112 119.800 0.011 0.000 2.197 127 Q HA -0.275 4.065 4.340 0.001 0.000 0.207 127 Q C 2.061 178.071 176.000 0.016 0.000 0.984 127 Q CA 2.218 58.029 55.803 0.013 0.000 0.869 127 Q CB -0.050 28.696 28.738 0.012 0.000 0.906 127 Q HN 0.656 nan 8.270 nan 0.000 0.426 128 E N -1.118 119.091 120.200 0.014 0.000 2.007 128 E HA -0.164 4.187 4.350 0.001 0.000 0.194 128 E C 1.888 178.500 176.600 0.019 0.000 0.999 128 E CA 0.981 57.390 56.400 0.015 0.000 0.811 128 E CB -0.352 29.354 29.700 0.009 0.000 0.762 128 E HN 0.565 nan 8.360 nan 0.000 0.450 129 G N 0.781 109.590 108.800 0.015 0.000 2.475 129 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 129 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 129 G C 1.561 176.474 174.900 0.021 0.000 1.125 129 G CA 1.131 46.241 45.100 0.016 0.000 0.755 129 G HN 0.378 nan 8.290 nan 0.000 0.565 130 A N 0.803 123.635 122.820 0.021 0.000 1.845 130 A HA -0.017 4.304 4.320 0.001 0.000 0.215 130 A C 2.318 179.921 177.584 0.033 0.000 1.195 130 A CA 1.859 53.908 52.037 0.021 0.000 0.616 130 A CB -0.574 18.435 19.000 0.016 0.000 0.832 130 A HN 0.343 nan 8.150 nan 0.000 0.443 131 R N -0.493 120.034 120.500 0.045 0.000 2.127 131 R HA -0.198 4.143 4.340 0.001 0.000 0.238 131 R C 2.320 178.693 176.300 0.123 0.000 1.134 131 R CA 1.739 57.889 56.100 0.082 0.000 0.975 131 R CB -0.317 30.032 30.300 0.082 0.000 0.865 131 R HN 0.734 nan 8.270 nan 0.000 0.447 132 Q N 0.489 120.335 119.800 0.077 0.000 1.948 132 Q HA -0.211 4.130 4.340 0.001 0.000 0.205 132 Q C 1.968 178.023 176.000 0.091 0.000 0.992 132 Q CA 2.282 58.129 55.803 0.072 0.000 0.849 132 Q CB -0.037 28.724 28.738 0.038 0.000 0.918 132 Q HN 0.339 nan 8.270 nan 0.000 0.421 133 K N 0.514 120.948 120.400 0.057 0.000 2.281 133 K HA -0.175 4.146 4.320 0.001 0.000 0.203 133 K C 2.041 178.664 176.600 0.038 0.000 1.046 133 K CA 0.720 57.032 56.287 0.043 0.000 0.938 133 K CB -0.285 32.228 32.500 0.022 0.000 0.737 133 K HN 0.128 nan 8.250 nan 0.000 0.458 134 L N 1.078 122.324 121.223 0.037 0.000 2.034 134 L HA -0.268 4.073 4.340 0.001 0.000 0.217 134 L C 1.638 178.410 176.870 -0.164 0.000 1.077 134 L CA 2.075 56.876 54.840 -0.064 0.000 0.769 134 L CB -0.609 41.400 42.059 -0.083 0.000 0.890 134 L HN 0.215 nan 8.230 nan 0.000 0.435 135 H N -1.267 117.803 119.070 0.000 0.000 2.525 135 H HA 0.058 4.615 4.556 0.001 0.000 0.275 135 H C 2.075 177.403 175.328 0.000 0.000 0.984 135 H CA 0.876 56.924 56.048 0.000 0.000 1.264 135 H CB -0.018 29.745 29.762 0.000 0.000 1.432 135 H HN 0.533 nan 8.280 nan 0.000 0.549 136 E N 0.818 121.079 120.200 0.102 0.000 2.130 136 E HA -0.166 4.185 4.350 0.001 0.000 0.196 136 E C 1.157 177.775 176.600 0.029 0.000 0.998 136 E CA 1.325 57.758 56.400 0.055 0.000 0.806 136 E CB 0.041 29.765 29.700 0.040 0.000 0.738 136 E HN 0.482 nan 8.360 nan 0.000 0.459 137 L N -0.656 120.572 121.223 0.009 0.000 2.425 137 L HA 0.094 4.435 4.340 0.001 0.000 0.215 137 L C 2.623 179.479 176.870 -0.023 0.000 1.065 137 L CA 0.237 55.072 54.840 -0.010 0.000 0.842 137 L CB -0.300 41.747 42.059 -0.019 0.000 1.033 137 L HN 0.076 nan 8.230 nan 0.000 0.474 138 Q N 1.034 120.804 119.800 -0.051 0.000 2.079 138 Q HA -0.190 4.151 4.340 0.001 0.000 0.200 138 Q C 1.705 177.699 176.000 -0.011 0.000 0.974 138 Q CA 1.709 57.472 55.803 -0.066 0.000 0.840 138 Q CB 0.249 28.882 28.738 -0.174 0.000 0.898 138 Q HN 0.542 nan 8.270 nan 0.000 0.430 139 E N -0.584 119.632 120.200 0.026 0.000 2.364 139 E HA -0.027 4.323 4.350 0.001 0.000 0.196 139 E C 1.560 178.175 176.600 0.026 0.000 0.990 139 E CA 0.129 56.552 56.400 0.039 0.000 0.886 139 E CB 0.266 30.010 29.700 0.072 0.000 0.866 139 E HN 0.139 nan 8.360 nan 0.000 0.493 140 K N 0.976 121.389 120.400 0.021 0.000 2.243 140 K HA -0.044 4.277 4.320 0.001 0.000 0.201 140 K C 2.088 178.692 176.600 0.007 0.000 1.051 140 K CA 0.333 56.629 56.287 0.015 0.000 0.970 140 K CB 0.248 32.756 32.500 0.014 0.000 0.755 140 K HN 0.049 nan 8.250 nan 0.000 0.465 141 L N 0.135 121.359 121.223 0.002 0.000 2.127 141 L HA 0.054 4.395 4.340 0.001 0.000 0.203 141 L C 2.023 178.891 176.870 -0.003 0.000 1.080 141 L CA 1.409 56.247 54.840 -0.003 0.000 0.768 141 L CB -0.728 41.325 42.059 -0.009 0.000 0.924 141 L HN 0.016 nan 8.230 nan 0.000 0.444 142 S N 0.471 116.170 115.700 -0.002 0.000 2.408 142 S HA -0.174 4.297 4.470 0.001 0.000 0.241 142 S C -0.364 174.236 174.600 -0.000 0.000 1.080 142 S CA 2.312 60.511 58.200 -0.001 0.000 1.109 142 S CB -1.282 61.921 63.200 0.005 0.000 0.966 142 S HN 0.564 nan 8.310 nan 0.000 0.449 143 P HA -0.058 nan 4.420 nan 0.000 0.218 143 P C 1.329 178.629 177.300 -0.001 0.000 1.149 143 P CA 1.061 64.162 63.100 0.002 0.000 0.817 143 P CB -0.205 31.498 31.700 0.004 0.000 0.785 144 L N -1.036 120.186 121.223 -0.002 0.000 2.240 144 L HA 0.108 4.449 4.340 0.001 0.000 0.211 144 L C 2.795 179.660 176.870 -0.008 0.000 1.106 144 L CA 1.180 56.018 54.840 -0.005 0.000 0.793 144 L CB -1.446 40.611 42.059 -0.004 0.000 0.927 144 L HN 0.010 nan 8.230 nan 0.000 0.446 145 G N -0.169 108.626 108.800 -0.008 0.000 2.509 145 G HA2 -0.165 3.796 3.960 0.001 0.000 0.218 145 G HA3 -0.165 3.796 3.960 0.001 0.000 0.218 145 G C 1.473 176.365 174.900 -0.012 0.000 1.124 145 G CA 0.360 45.453 45.100 -0.011 0.000 0.776 145 G HN 0.298 nan 8.290 nan 0.000 0.547 146 E N 0.262 120.456 120.200 -0.009 0.000 2.166 146 E HA 0.010 4.360 4.350 0.001 0.000 0.192 146 E C 2.091 178.684 176.600 -0.012 0.000 0.967 146 E CA -0.062 56.333 56.400 -0.009 0.000 0.840 146 E CB -0.273 29.424 29.700 -0.005 0.000 0.795 146 E HN 0.344 nan 8.360 nan 0.000 0.470 147 E N 1.074 121.268 120.200 -0.010 0.000 2.068 147 E HA -0.218 4.133 4.350 0.001 0.000 0.207 147 E C 2.022 178.610 176.600 -0.020 0.000 1.032 147 E CA 1.660 58.054 56.400 -0.010 0.000 0.839 147 E CB -0.108 29.588 29.700 -0.008 0.000 0.758 147 E HN 0.252 nan 8.360 nan 0.000 0.457 148 M N -0.500 119.084 119.600 -0.028 0.000 2.236 148 M HA -0.060 4.421 4.480 0.001 0.000 0.266 148 M C 2.423 178.692 176.300 -0.052 0.000 1.070 148 M CA 1.009 56.281 55.300 -0.047 0.000 1.137 148 M CB -0.318 32.255 32.600 -0.045 0.000 1.378 148 M HN -0.008 nan 8.290 nan 0.000 0.426 149 R N 1.132 121.611 120.500 -0.034 0.000 2.153 149 R HA -0.225 4.116 4.340 0.001 0.000 0.252 149 R C 0.991 177.273 176.300 -0.031 0.000 1.158 149 R CA 2.257 58.339 56.100 -0.029 0.000 0.975 149 R CB -0.319 29.970 30.300 -0.018 0.000 0.871 149 R HN 0.461 nan 8.270 nan 0.000 0.450 150 D N -1.012 119.370 120.400 -0.029 0.000 2.379 150 D HA 0.007 4.648 4.640 0.001 0.000 0.218 150 D C 1.745 178.022 176.300 -0.038 0.000 1.006 150 D CA 0.011 53.998 54.000 -0.022 0.000 0.893 150 D CB -0.018 40.778 40.800 -0.007 0.000 1.019 150 D HN 0.245 nan 8.370 nan 0.000 0.503 151 R N 1.073 121.539 120.500 -0.057 0.000 2.159 151 R HA -0.081 4.260 4.340 0.001 0.000 0.237 151 R C 2.041 178.181 176.300 -0.267 0.000 1.131 151 R CA 1.106 57.150 56.100 -0.094 0.000 0.982 151 R CB -0.010 30.243 30.300 -0.078 0.000 0.868 151 R HN 0.086 nan 8.270 nan 0.000 0.453 152 A N 0.526 123.203 122.820 -0.238 0.000 1.887 152 A HA -0.085 4.236 4.320 0.001 0.000 0.212 152 A C 2.050 179.536 177.584 -0.163 0.000 1.198 152 A CA 0.601 52.446 52.037 -0.320 0.000 0.628 152 A CB -0.354 18.541 19.000 -0.175 0.000 0.847 152 A HN 0.181 nan 8.150 nan 0.000 0.449 153 R N -0.035 120.425 120.500 -0.066 0.000 2.165 153 R HA -0.272 4.069 4.340 0.001 0.000 0.254 153 R C 2.188 178.518 176.300 0.050 0.000 1.153 153 R CA 1.943 58.041 56.100 -0.003 0.000 0.971 153 R CB -0.481 29.820 30.300 0.001 0.000 0.878 153 R HN 0.477 nan 8.270 nan 0.000 0.449 154 A N 0.417 123.289 122.820 0.087 0.000 1.841 154 A HA -0.240 4.081 4.320 0.001 0.000 0.216 154 A C 1.835 179.560 177.584 0.234 0.000 1.199 154 A CA 1.996 54.133 52.037 0.167 0.000 0.621 154 A CB -1.152 17.983 19.000 0.226 0.000 0.835 154 A HN 0.570 nan 8.150 nan 0.000 0.445 155 H N -0.292 118.791 119.070 0.022 0.000 2.325 155 H HA -0.151 4.405 4.556 0.001 0.000 0.293 155 H C 2.077 177.424 175.328 0.031 0.000 1.106 155 H CA 1.518 57.581 56.048 0.025 0.000 1.247 155 H CB -1.294 28.477 29.762 0.014 0.000 1.359 155 H HN 0.224 nan 8.280 nan 0.000 0.488 156 V N 1.207 121.226 119.914 0.174 0.000 2.214 156 V HA -0.272 3.849 4.120 0.001 0.000 0.244 156 V C 2.152 178.300 176.094 0.091 0.000 1.045 156 V CA 2.244 64.605 62.300 0.101 0.000 0.993 156 V CB -0.545 31.315 31.823 0.061 0.000 0.633 156 V HN 0.465 nan 8.190 nan 0.000 0.449 157 D N 0.060 120.506 120.400 0.077 0.000 2.254 157 D HA -0.227 4.414 4.640 0.001 0.000 0.201 157 D C 2.037 178.380 176.300 0.071 0.000 0.998 157 D CA 1.698 55.735 54.000 0.062 0.000 0.885 157 D CB -0.061 40.770 40.800 0.051 0.000 0.915 157 D HN 0.505 nan 8.370 nan 0.000 0.460 158 A N 1.318 124.194 122.820 0.092 0.000 1.825 158 A HA -0.115 4.205 4.320 0.001 0.000 0.214 158 A C 2.291 179.970 177.584 0.159 0.000 1.206 158 A CA 0.839 52.941 52.037 0.109 0.000 0.609 158 A CB -1.034 18.026 19.000 0.100 0.000 0.851 158 A HN 0.233 nan 8.150 nan 0.000 0.445 159 L N -0.124 121.193 121.223 0.156 0.000 2.189 159 L HA -0.222 4.119 4.340 0.001 0.000 0.214 159 L C 2.600 179.568 176.870 0.162 0.000 1.097 159 L CA 2.087 57.031 54.840 0.173 0.000 0.764 159 L CB -0.334 41.779 42.059 0.090 0.000 0.900 159 L HN 0.518 nan 8.230 nan 0.000 0.436 160 R N -0.621 119.944 120.500 0.108 0.000 2.097 160 R HA -0.208 4.133 4.340 0.001 0.000 0.236 160 R C 1.960 178.304 176.300 0.072 0.000 1.135 160 R CA 2.559 58.705 56.100 0.078 0.000 0.934 160 R CB -0.889 29.443 30.300 0.053 0.000 0.846 160 R HN 0.466 nan 8.270 nan 0.000 0.431 161 T N -0.484 114.104 114.554 0.056 0.000 2.746 161 T HA -0.151 4.200 4.350 0.001 0.000 0.267 161 T C 1.717 176.425 174.700 0.013 0.000 1.039 161 T CA 1.780 63.884 62.100 0.006 0.000 1.142 161 T CB -0.591 68.260 68.868 -0.027 0.000 0.866 161 T HN 0.542 nan 8.240 nan 0.000 0.444 162 H N 0.273 119.365 119.070 0.038 0.000 2.489 162 H HA 0.081 4.638 4.556 0.001 0.000 0.295 162 H C 1.831 177.248 175.328 0.147 0.000 1.082 162 H CA 0.983 57.077 56.048 0.077 0.000 1.295 162 H CB -0.080 29.728 29.762 0.077 0.000 1.380 162 H HN 0.258 nan 8.280 nan 0.000 0.548 163 L N -1.841 119.531 121.223 0.248 0.000 2.500 163 L HA 0.211 4.552 4.340 0.001 0.000 0.219 163 L C 2.664 179.612 176.870 0.130 0.000 1.057 163 L CA 0.564 55.578 54.840 0.290 0.000 0.854 163 L CB -0.370 41.817 42.059 0.213 0.000 1.078 163 L HN 0.235 nan 8.230 nan 0.000 0.480 164 A N 1.952 124.793 122.820 0.035 0.000 1.957 164 A HA -0.242 4.079 4.320 0.001 0.000 0.224 164 A C 0.064 177.581 177.584 -0.112 0.000 1.287 164 A CA 2.670 54.690 52.037 -0.028 0.000 0.682 164 A CB -2.131 16.844 19.000 -0.040 0.000 0.833 164 A HN 0.315 nan 8.150 nan 0.000 0.482 165 P HA -0.212 nan 4.420 nan 0.000 0.214 165 P C 1.100 178.180 177.300 -0.367 0.000 1.163 165 P CA 1.986 64.822 63.100 -0.439 0.000 0.889 165 P CB -0.402 30.803 31.700 -0.825 0.000 0.790 166 Y N 0.593 120.904 120.300 0.019 0.000 2.184 166 Y HA -0.075 4.476 4.550 0.001 0.000 0.290 166 Y C 3.149 179.058 175.900 0.015 0.000 1.129 166 Y CA 1.304 59.415 58.100 0.017 0.000 1.144 166 Y CB -1.812 36.662 38.460 0.023 0.000 0.995 166 Y HN 0.013 nan 8.280 nan 0.000 0.513 167 S N -0.328 115.462 115.700 0.150 0.000 2.407 167 S HA -0.262 4.209 4.470 0.001 0.000 0.235 167 S C 1.805 176.432 174.600 0.044 0.000 1.036 167 S CA 2.108 60.361 58.200 0.087 0.000 1.013 167 S CB -0.408 62.832 63.200 0.067 0.000 0.820 167 S HN 0.567 nan 8.310 nan 0.000 0.476 168 D N -0.314 120.094 120.400 0.013 0.000 2.379 168 D HA 0.032 4.672 4.640 0.001 0.000 0.218 168 D C 1.895 178.199 176.300 0.007 0.000 1.006 168 D CA 0.356 54.355 54.000 -0.000 0.000 0.893 168 D CB -0.062 40.723 40.800 -0.025 0.000 1.019 168 D HN 0.645 nan 8.370 nan 0.000 0.503 169 E N 0.353 120.560 120.200 0.013 0.000 2.130 169 E HA -0.206 4.145 4.350 0.001 0.000 0.196 169 E C 1.826 178.449 176.600 0.038 0.000 0.998 169 E CA 0.846 57.263 56.400 0.028 0.000 0.806 169 E CB 0.228 29.967 29.700 0.066 0.000 0.738 169 E HN 0.113 nan 8.360 nan 0.000 0.459 170 L N 0.668 121.920 121.223 0.049 0.000 2.102 170 L HA -0.053 4.288 4.340 0.001 0.000 0.202 170 L C 2.441 179.327 176.870 0.027 0.000 1.076 170 L CA 1.135 56.000 54.840 0.040 0.000 0.761 170 L CB -1.021 41.067 42.059 0.048 0.000 0.921 170 L HN 0.022 nan 8.230 nan 0.000 0.444 171 R N 0.258 120.772 120.500 0.024 0.000 2.154 171 R HA -0.201 4.140 4.340 0.001 0.000 0.236 171 R C 2.040 178.347 176.300 0.011 0.000 1.121 171 R CA 1.579 57.688 56.100 0.016 0.000 0.915 171 R CB -1.038 29.269 30.300 0.012 0.000 0.856 171 R HN 0.491 nan 8.270 nan 0.000 0.431 172 Q N -0.017 119.788 119.800 0.008 0.000 2.224 172 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 172 Q C 2.133 178.138 176.000 0.008 0.000 0.970 172 Q CA 0.882 56.688 55.803 0.006 0.000 0.865 172 Q CB -0.256 28.483 28.738 0.001 0.000 0.922 172 Q HN 0.322 nan 8.270 nan 0.000 0.445 173 R N 1.246 121.754 120.500 0.013 0.000 2.075 173 R HA -0.163 4.177 4.340 0.001 0.000 0.230 173 R C 2.434 178.741 176.300 0.012 0.000 1.140 173 R CA 1.491 57.599 56.100 0.014 0.000 0.928 173 R CB -0.356 29.955 30.300 0.020 0.000 0.834 173 R HN 0.275 nan 8.270 nan 0.000 0.429 174 L N -0.340 120.891 121.223 0.013 0.000 2.275 174 L HA 0.159 4.499 4.340 0.001 0.000 0.215 174 L C 2.169 179.044 176.870 0.008 0.000 1.119 174 L CA 1.812 56.658 54.840 0.010 0.000 0.790 174 L CB -0.816 41.250 42.059 0.011 0.000 0.919 174 L HN 0.202 nan 8.230 nan 0.000 0.443 175 A N 0.852 123.676 122.820 0.008 0.000 1.849 175 A HA -0.100 4.221 4.320 0.001 0.000 0.217 175 A C 2.566 180.153 177.584 0.005 0.000 1.202 175 A CA 2.511 54.552 52.037 0.006 0.000 0.629 175 A CB -1.414 17.590 19.000 0.005 0.000 0.834 175 A HN 0.637 nan 8.150 nan 0.000 0.447 176 A N -0.876 121.947 122.820 0.005 0.000 1.969 176 A HA -0.123 4.197 4.320 0.001 0.000 0.218 176 A C 2.219 179.806 177.584 0.005 0.000 1.169 176 A CA 1.693 53.732 52.037 0.005 0.000 0.635 176 A CB -0.455 18.547 19.000 0.004 0.000 0.810 176 A HN 0.568 nan 8.150 nan 0.000 0.445 177 R N -1.133 119.371 120.500 0.006 0.000 2.189 177 R HA -0.026 4.315 4.340 0.001 0.000 0.223 177 R C 1.621 177.924 176.300 0.005 0.000 1.092 177 R CA 0.918 57.022 56.100 0.006 0.000 0.989 177 R CB -0.232 30.072 30.300 0.007 0.000 0.876 177 R HN 0.400 nan 8.270 nan 0.000 0.457 178 L N 0.814 122.041 121.223 0.005 0.000 2.162 178 L HA -0.024 4.317 4.340 0.001 0.000 0.205 178 L C 1.996 178.869 176.870 0.004 0.000 1.086 178 L CA 1.556 56.399 54.840 0.005 0.000 0.778 178 L CB -0.254 41.807 42.059 0.005 0.000 0.928 178 L HN 0.095 nan 8.230 nan 0.000 0.446 179 E N -0.282 119.921 120.200 0.004 0.000 2.160 179 E HA -0.222 4.129 4.350 0.001 0.000 0.195 179 E C 2.177 178.780 176.600 0.004 0.000 0.991 179 E CA 1.233 57.636 56.400 0.004 0.000 0.810 179 E CB -0.238 29.464 29.700 0.003 0.000 0.742 179 E HN 0.516 nan 8.360 nan 0.000 0.466 180 A N 1.155 123.978 122.820 0.004 0.000 1.902 180 A HA -0.172 4.149 4.320 0.001 0.000 0.217 180 A C 2.269 179.856 177.584 0.005 0.000 1.181 180 A CA 1.246 53.286 52.037 0.005 0.000 0.623 180 A CB -0.623 18.380 19.000 0.005 0.000 0.818 180 A HN 0.238 nan 8.150 nan 0.000 0.443 181 L N 0.035 121.261 121.223 0.004 0.000 1.970 181 L HA -0.188 4.153 4.340 0.001 0.000 0.212 181 L C 2.420 179.293 176.870 0.005 0.000 1.071 181 L CA 2.764 57.607 54.840 0.004 0.000 0.751 181 L CB -0.525 41.536 42.059 0.003 0.000 0.889 181 L HN 0.486 nan 8.230 nan 0.000 0.432 182 K N -0.603 119.799 120.400 0.004 0.000 2.020 182 K HA -0.289 4.032 4.320 0.001 0.000 0.212 182 K C 2.124 178.727 176.600 0.005 0.000 1.050 182 K CA 2.101 58.391 56.287 0.005 0.000 0.929 182 K CB -0.325 32.177 32.500 0.004 0.000 0.714 182 K HN 0.523 nan 8.250 nan 0.000 0.443 183 E N 0.677 120.880 120.200 0.005 0.000 2.013 183 E HA -0.277 4.074 4.350 0.001 0.000 0.202 183 E C 1.682 178.286 176.600 0.007 0.000 1.018 183 E CA 2.137 58.540 56.400 0.005 0.000 0.834 183 E CB -0.265 29.438 29.700 0.004 0.000 0.770 183 E HN 0.586 nan 8.360 nan 0.000 0.459 184 N N -0.353 118.351 118.700 0.007 0.000 2.453 184 N HA -0.056 4.685 4.740 0.001 0.000 0.183 184 N C 1.738 177.255 175.510 0.012 0.000 1.041 184 N CA 1.306 54.362 53.050 0.010 0.000 0.900 184 N CB -0.550 37.942 38.487 0.008 0.000 0.961 184 N HN 0.202 nan 8.380 nan 0.000 0.443 185 G N 0.361 109.168 108.800 0.011 0.000 2.484 185 G HA2 -0.178 3.783 3.960 0.001 0.000 0.215 185 G HA3 -0.178 3.783 3.960 0.001 0.000 0.215 185 G C 1.575 176.487 174.900 0.019 0.000 1.219 185 G CA 0.724 45.831 45.100 0.013 0.000 0.791 185 G HN 0.450 nan 8.290 nan 0.000 0.550 186 G N 1.111 109.921 108.800 0.016 0.000 2.517 186 G HA2 -0.029 3.932 3.960 0.001 0.000 0.222 186 G HA3 -0.029 3.932 3.960 0.001 0.000 0.222 186 G C 1.971 176.886 174.900 0.025 0.000 1.109 186 G CA 1.670 46.782 45.100 0.019 0.000 0.746 186 G HN 0.724 nan 8.290 nan 0.000 0.576 187 A N 1.109 123.942 122.820 0.023 0.000 1.845 187 A HA -0.052 4.269 4.320 0.001 0.000 0.215 187 A C 2.436 180.045 177.584 0.041 0.000 1.195 187 A CA 1.625 53.678 52.037 0.027 0.000 0.616 187 A CB -0.411 18.602 19.000 0.021 0.000 0.832 187 A HN 0.381 nan 8.150 nan 0.000 0.443 188 R N -0.660 119.864 120.500 0.041 0.000 2.237 188 R HA -0.011 4.330 4.340 0.001 0.000 0.219 188 R C 2.054 178.403 176.300 0.083 0.000 1.080 188 R CA 1.032 57.164 56.100 0.054 0.000 0.995 188 R CB -0.554 29.769 30.300 0.038 0.000 0.875 188 R HN 0.613 nan 8.270 nan 0.000 0.462 189 L N 0.601 121.870 121.223 0.078 0.000 2.005 189 L HA -0.028 4.313 4.340 0.001 0.000 0.207 189 L C 2.369 179.328 176.870 0.148 0.000 1.072 189 L CA 2.003 56.908 54.840 0.110 0.000 0.744 189 L CB -0.629 41.474 42.059 0.073 0.000 0.895 189 L HN 0.047 nan 8.230 nan 0.000 0.433 190 A N -0.422 122.460 122.820 0.104 0.000 1.986 190 A HA -0.272 4.048 4.320 0.001 0.000 0.220 190 A C 2.129 179.820 177.584 0.179 0.000 1.171 190 A CA 2.122 54.232 52.037 0.121 0.000 0.640 190 A CB -0.782 18.257 19.000 0.065 0.000 0.811 190 A HN 0.728 nan 8.150 nan 0.000 0.451 191 E N -1.790 118.491 120.200 0.136 0.000 2.031 191 E HA -0.215 4.135 4.350 0.001 0.000 0.193 191 E C 1.898 178.575 176.600 0.127 0.000 0.994 191 E CA 1.481 57.950 56.400 0.115 0.000 0.800 191 E CB -0.343 29.415 29.700 0.096 0.000 0.752 191 E HN 0.780 nan 8.360 nan 0.000 0.447 192 Y N 1.272 121.603 120.300 0.052 0.000 2.403 192 Y HA -0.223 4.328 4.550 0.001 0.000 0.291 192 Y C 2.243 178.170 175.900 0.045 0.000 1.143 192 Y CA 1.618 59.739 58.100 0.036 0.000 1.257 192 Y CB -0.180 38.300 38.460 0.034 0.000 0.984 192 Y HN 0.205 nan 8.280 nan 0.000 0.550 193 H N -0.805 118.218 119.070 -0.078 0.000 2.355 193 H HA 0.011 4.567 4.556 0.001 0.000 0.303 193 H C 2.097 177.351 175.328 -0.124 0.000 1.061 193 H CA 1.313 57.284 56.048 -0.128 0.000 1.368 193 H CB -0.407 29.338 29.762 -0.029 0.000 1.412 193 H HN 0.302 nan 8.280 nan 0.000 0.523 194 A N 1.498 124.140 122.820 -0.296 0.000 1.940 194 A HA -0.158 4.163 4.320 0.001 0.000 0.219 194 A C 2.516 179.952 177.584 -0.246 0.000 1.176 194 A CA 1.749 53.620 52.037 -0.276 0.000 0.631 194 A CB -0.565 18.453 19.000 0.030 0.000 0.814 194 A HN 0.482 nan 8.150 nan 0.000 0.446 195 K N -0.768 119.516 120.400 -0.192 0.000 2.167 195 K HA 0.094 4.415 4.320 0.001 0.000 0.203 195 K C 2.095 178.579 176.600 -0.193 0.000 1.052 195 K CA 0.822 57.022 56.287 -0.146 0.000 0.956 195 K CB -0.185 32.267 32.500 -0.080 0.000 0.735 195 K HN 0.404 nan 8.250 nan 0.000 0.451 196 A N 0.664 123.270 122.820 -0.357 0.000 1.898 196 A HA -0.110 4.211 4.320 0.001 0.000 0.214 196 A C 2.088 179.541 177.584 -0.220 0.000 1.183 196 A CA 1.902 53.749 52.037 -0.317 0.000 0.622 196 A CB -0.960 17.728 19.000 -0.519 0.000 0.824 196 A HN 0.510 nan 8.150 nan 0.000 0.444 197 T N -2.015 112.344 114.554 -0.324 0.000 2.833 197 T HA -0.159 4.191 4.350 0.001 0.000 0.269 197 T C 1.670 176.281 174.700 -0.148 0.000 1.054 197 T CA 1.583 63.532 62.100 -0.251 0.000 1.135 197 T CB -0.219 68.433 68.868 -0.359 0.000 0.869 197 T HN 0.593 nan 8.240 nan 0.000 0.466 198 E N 0.145 120.270 120.200 -0.125 0.000 2.086 198 E HA -0.124 4.227 4.350 0.001 0.000 0.190 198 E C 2.159 178.749 176.600 -0.017 0.000 0.975 198 E CA 0.305 56.669 56.400 -0.060 0.000 0.813 198 E CB -0.186 29.488 29.700 -0.044 0.000 0.768 198 E HN 0.705 nan 8.360 nan 0.000 0.457 199 H N 0.319 119.327 119.070 -0.104 0.000 2.521 199 H HA -0.041 4.516 4.556 0.001 0.000 0.286 199 H C 2.005 177.292 175.328 -0.069 0.000 1.034 199 H CA 0.456 56.458 56.048 -0.077 0.000 1.278 199 H CB 0.313 30.027 29.762 -0.080 0.000 1.386 199 H HN 0.199 nan 8.280 nan 0.000 0.567 200 L N -0.688 120.440 121.223 -0.158 0.000 2.102 200 L HA -0.108 4.233 4.340 0.001 0.000 0.202 200 L C 2.729 179.515 176.870 -0.141 0.000 1.076 200 L CA 0.859 55.594 54.840 -0.176 0.000 0.761 200 L CB -0.301 41.687 42.059 -0.118 0.000 0.921 200 L HN 0.149 nan 8.230 nan 0.000 0.444 201 S N -0.775 114.865 115.700 -0.099 0.000 2.474 201 S HA -0.137 4.334 4.470 0.001 0.000 0.235 201 S C 1.837 176.395 174.600 -0.070 0.000 0.997 201 S CA 1.475 59.632 58.200 -0.072 0.000 0.949 201 S CB -0.285 62.884 63.200 -0.052 0.000 0.766 201 S HN 0.617 nan 8.310 nan 0.000 0.517 202 T N -0.671 113.831 114.554 -0.086 0.000 3.160 202 T HA 0.088 4.439 4.350 0.001 0.000 0.257 202 T C 1.452 176.101 174.700 -0.085 0.000 1.147 202 T CA 0.380 62.440 62.100 -0.066 0.000 1.064 202 T CB -0.168 68.680 68.868 -0.034 0.000 0.949 202 T HN 0.261 nan 8.240 nan 0.000 0.526 203 L N 2.375 123.530 121.223 -0.114 0.000 2.162 203 L HA 0.187 4.528 4.340 0.001 0.000 0.205 203 L C 2.608 179.440 176.870 -0.062 0.000 1.086 203 L CA 1.654 56.433 54.840 -0.102 0.000 0.778 203 L CB -0.665 41.321 42.059 -0.123 0.000 0.928 203 L HN 0.459 nan 8.230 nan 0.000 0.446 204 S N -1.712 113.956 115.700 -0.054 0.000 2.584 204 S HA -0.147 4.324 4.470 0.001 0.000 0.240 204 S C 1.743 176.325 174.600 -0.029 0.000 0.975 204 S CA 1.029 59.207 58.200 -0.037 0.000 0.949 204 S CB -0.427 62.753 63.200 -0.033 0.000 0.761 204 S HN 0.609 nan 8.310 nan 0.000 0.536 205 E N 1.594 121.775 120.200 -0.031 0.000 2.110 205 E HA 0.094 4.445 4.350 0.001 0.000 0.193 205 E C 1.474 178.062 176.600 -0.019 0.000 0.950 205 E CA 0.384 56.771 56.400 -0.022 0.000 0.840 205 E CB -0.139 29.549 29.700 -0.020 0.000 0.809 205 E HN 0.507 nan 8.360 nan 0.000 0.465 206 K N 0.463 120.849 120.400 -0.023 0.000 2.569 206 K HA 0.086 4.407 4.320 0.001 0.000 0.193 206 K C 1.284 177.874 176.600 -0.018 0.000 1.026 206 K CA 0.306 56.583 56.287 -0.017 0.000 1.093 206 K CB 0.132 32.623 32.500 -0.015 0.000 0.849 206 K HN 0.087 nan 8.250 nan 0.000 0.509 207 A N 1.098 123.906 122.820 -0.020 0.000 1.843 207 A HA -0.103 4.218 4.320 0.001 0.000 0.213 207 A C 1.876 179.452 177.584 -0.013 0.000 1.239 207 A CA 0.945 52.971 52.037 -0.018 0.000 0.606 207 A CB -0.390 18.598 19.000 -0.021 0.000 0.903 207 A HN 0.267 nan 8.150 nan 0.000 0.455 208 K N 0.011 120.404 120.400 -0.012 0.000 2.127 208 K HA -0.193 4.128 4.320 0.001 0.000 0.212 208 K C -0.666 175.930 176.600 -0.007 0.000 1.050 208 K CA 2.106 58.388 56.287 -0.009 0.000 0.929 208 K CB -0.909 31.586 32.500 -0.009 0.000 0.715 208 K HN 0.429 nan 8.250 nan 0.000 0.457 209 P HA -0.192 nan 4.420 nan 0.000 0.214 209 P C 1.159 178.456 177.300 -0.005 0.000 1.163 209 P CA 2.156 65.253 63.100 -0.005 0.000 0.883 209 P CB -0.161 31.536 31.700 -0.004 0.000 0.788 210 A N 0.247 123.064 122.820 -0.005 0.000 1.948 210 A HA -0.184 4.137 4.320 0.001 0.000 0.220 210 A C 2.510 180.091 177.584 -0.005 0.000 1.177 210 A CA 1.797 53.831 52.037 -0.005 0.000 0.636 210 A CB -1.740 17.257 19.000 -0.006 0.000 0.815 210 A HN 0.154 nan 8.150 nan 0.000 0.449 211 L N -0.645 120.575 121.223 -0.006 0.000 2.046 211 L HA -0.200 4.141 4.340 0.001 0.000 0.208 211 L C 2.581 179.448 176.870 -0.005 0.000 1.077 211 L CA 1.374 56.211 54.840 -0.006 0.000 0.747 211 L CB -0.665 41.391 42.059 -0.006 0.000 0.896 211 L HN 0.304 nan 8.230 nan 0.000 0.432 212 E N -0.029 120.168 120.200 -0.004 0.000 2.072 212 E HA -0.180 4.171 4.350 0.001 0.000 0.191 212 E C 1.830 178.428 176.600 -0.003 0.000 0.985 212 E CA 1.002 57.399 56.400 -0.004 0.000 0.801 212 E CB -0.505 29.193 29.700 -0.003 0.000 0.750 212 E HN 0.454 nan 8.360 nan 0.000 0.452 213 D N 0.692 121.090 120.400 -0.003 0.000 2.182 213 D HA -0.139 4.501 4.640 0.001 0.000 0.201 213 D C 2.089 178.387 176.300 -0.003 0.000 0.986 213 D CA 0.541 54.539 54.000 -0.003 0.000 0.847 213 D CB -0.058 40.741 40.800 -0.003 0.000 0.942 213 D HN 0.091 nan 8.370 nan 0.000 0.467 214 L N 1.496 122.717 121.223 -0.004 0.000 1.961 214 L HA -0.159 4.182 4.340 0.001 0.000 0.210 214 L C 2.435 179.303 176.870 -0.004 0.000 1.072 214 L CA 1.739 56.577 54.840 -0.004 0.000 0.749 214 L CB -0.630 41.426 42.059 -0.004 0.000 0.889 214 L HN -0.171 nan 8.230 nan 0.000 0.432 215 R N -0.673 119.825 120.500 -0.004 0.000 2.136 215 R HA -0.317 4.023 4.340 0.001 0.000 0.242 215 R C 2.431 178.729 176.300 -0.003 0.000 1.131 215 R CA 2.567 58.665 56.100 -0.004 0.000 0.937 215 R CB -0.683 29.614 30.300 -0.003 0.000 0.863 215 R HN 0.682 nan 8.270 nan 0.000 0.435 216 Q N -0.899 118.899 119.800 -0.003 0.000 1.998 216 Q HA -0.174 4.167 4.340 0.001 0.000 0.209 216 Q C 2.015 178.013 176.000 -0.003 0.000 1.002 216 Q CA 2.238 58.039 55.803 -0.003 0.000 0.858 216 Q CB -0.571 28.166 28.738 -0.002 0.000 0.932 216 Q HN 0.614 nan 8.270 nan 0.000 0.416 217 G N 0.103 108.901 108.800 -0.003 0.000 2.499 217 G HA2 -0.222 3.739 3.960 0.001 0.000 0.221 217 G HA3 -0.222 3.739 3.960 0.001 0.000 0.221 217 G C 1.143 176.040 174.900 -0.004 0.000 1.109 217 G CA 0.819 45.917 45.100 -0.004 0.000 0.749 217 G HN 0.212 nan 8.290 nan 0.000 0.568 218 L N 0.445 121.666 121.223 -0.004 0.000 2.049 218 L HA 0.264 4.605 4.340 0.001 0.000 0.203 218 L C 1.785 178.652 176.870 -0.005 0.000 1.074 218 L CA 0.213 55.050 54.840 -0.005 0.000 0.749 218 L CB -1.252 40.804 42.059 -0.004 0.000 0.907 218 L HN 0.134 nan 8.230 nan 0.000 0.439 219 L N 1.604 122.824 121.223 -0.004 0.000 2.558 219 L HA -0.044 4.297 4.340 0.001 0.000 0.301 219 L C -1.401 175.466 176.870 -0.005 0.000 1.267 219 L CA -0.982 53.855 54.840 -0.004 0.000 0.854 219 L CB -0.929 41.128 42.059 -0.003 0.000 1.103 219 L HN 0.180 nan 8.230 nan 0.000 0.522 220 P HA 0.014 nan 4.420 nan 0.000 0.271 220 P C -0.867 176.429 177.300 -0.006 0.000 1.233 220 P CA -0.181 62.915 63.100 -0.007 0.000 0.795 220 P CB 0.673 32.370 31.700 -0.006 0.000 0.936 221 V N 1.526 121.435 119.914 -0.008 0.000 2.439 221 V HA 0.133 4.254 4.120 0.001 0.000 0.277 221 V C 0.591 176.681 176.094 -0.008 0.000 1.008 221 V CA -0.372 61.923 62.300 -0.007 0.000 0.846 221 V CB 1.019 32.836 31.823 -0.010 0.000 1.031 221 V HN 0.357 nan 8.190 nan 0.000 0.441 222 L N 3.044 124.266 121.223 -0.002 0.000 2.650 222 L HA 0.230 4.571 4.340 0.001 0.000 0.239 222 L C 1.107 177.982 176.870 0.009 0.000 1.412 222 L CA 0.245 55.086 54.840 0.002 0.000 1.219 222 L CB -0.495 41.568 42.059 0.007 0.000 1.534 222 L HN 0.685 nan 8.230 nan 0.000 0.430 223 E N 1.965 122.166 120.200 0.001 0.000 2.924 223 E HA -0.069 4.282 4.350 0.001 0.000 0.236 223 E C 0.324 176.955 176.600 0.052 0.000 1.028 223 E CA -0.353 56.054 56.400 0.013 0.000 0.952 223 E CB 0.457 30.146 29.700 -0.018 0.000 0.918 223 E HN 0.547 nan 8.360 nan 0.000 0.536 224 S N 4.076 119.818 115.700 0.069 0.000 2.558 224 S HA 0.084 4.555 4.470 0.001 0.000 0.288 224 S C -0.381 174.344 174.600 0.208 0.000 1.318 224 S CA -0.558 57.701 58.200 0.098 0.000 1.056 224 S CB 0.574 63.809 63.200 0.057 0.000 0.853 224 S HN 0.413 nan 8.310 nan 0.000 0.505 225 F N 2.281 122.213 119.950 -0.029 0.000 2.507 225 F HA 0.541 5.069 4.527 0.001 0.000 0.328 225 F C 0.265 176.033 175.800 -0.052 0.000 1.136 225 F CA -1.432 56.542 58.000 -0.043 0.000 0.930 225 F CB 1.637 40.613 39.000 -0.041 0.000 1.166 225 F HN 0.760 nan 8.300 nan 0.000 0.436 226 K N 3.368 123.357 120.400 -0.684 0.000 4.324 226 K HA 0.847 5.168 4.320 0.001 0.000 0.228 226 K C -1.112 174.824 176.600 -1.107 0.000 1.063 226 K CA -0.436 55.469 56.287 -0.635 0.000 1.901 226 K CB 0.517 32.814 32.500 -0.338 0.000 2.896 226 K HN 0.343 nan 8.250 nan 0.000 0.708 227 V N -2.399 117.019 119.914 -0.826 0.000 3.155 227 V HA 0.080 4.201 4.120 0.001 0.000 0.272 227 V C 0.630 176.290 176.094 -0.724 0.000 1.639 227 V CA -0.868 60.833 62.300 -0.999 0.000 1.006 227 V CB 1.275 32.334 31.823 -1.273 0.000 1.244 227 V HN 0.621 nan 8.190 nan 0.000 0.458 228 S N 0.712 115.965 115.700 -0.744 0.000 2.383 228 S HA -0.090 4.381 4.470 0.001 0.000 0.229 228 S C 1.561 176.074 174.600 -0.145 0.000 1.030 228 S CA 2.655 60.679 58.200 -0.293 0.000 1.002 228 S CB -0.596 62.549 63.200 -0.092 0.000 0.829 228 S HN 0.831 nan 8.310 nan 0.000 0.467 229 F N 1.262 121.182 119.950 -0.051 0.000 2.091 229 F HA -0.013 4.515 4.527 0.001 0.000 0.299 229 F C 2.087 177.853 175.800 -0.056 0.000 1.103 229 F CA 0.336 58.304 58.000 -0.053 0.000 1.228 229 F CB -1.614 37.351 39.000 -0.059 0.000 0.984 229 F HN 0.238 nan 8.300 nan 0.000 0.477 230 L N 0.128 121.337 121.223 -0.023 0.000 2.005 230 L HA -0.116 4.224 4.340 0.001 0.000 0.207 230 L C 2.737 179.586 176.870 -0.035 0.000 1.072 230 L CA 1.962 56.778 54.840 -0.040 0.000 0.744 230 L CB -1.335 40.650 42.059 -0.124 0.000 0.895 230 L HN 0.255 nan 8.230 nan 0.000 0.433 231 S N -0.723 114.927 115.700 -0.083 0.000 2.407 231 S HA -0.257 4.214 4.470 0.001 0.000 0.235 231 S C 2.127 176.735 174.600 0.013 0.000 1.036 231 S CA 1.476 59.650 58.200 -0.044 0.000 1.013 231 S CB -0.436 62.724 63.200 -0.066 0.000 0.820 231 S HN 0.591 nan 8.310 nan 0.000 0.476 232 A N 1.348 124.188 122.820 0.034 0.000 1.877 232 A HA 0.085 4.406 4.320 0.001 0.000 0.216 232 A C 2.294 179.943 177.584 0.109 0.000 1.186 232 A CA 1.455 53.537 52.037 0.074 0.000 0.620 232 A CB -0.842 18.208 19.000 0.085 0.000 0.822 232 A HN 0.573 nan 8.150 nan 0.000 0.443 233 L N -0.648 120.627 121.223 0.085 0.000 1.994 233 L HA -0.227 4.113 4.340 0.001 0.000 0.208 233 L C 2.715 179.678 176.870 0.156 0.000 1.071 233 L CA 1.722 56.636 54.840 0.123 0.000 0.745 233 L CB -0.709 41.392 42.059 0.069 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 E N -0.006 120.243 120.200 0.082 0.000 2.026 234 E HA -0.357 3.994 4.350 0.001 0.000 0.206 234 E C 2.023 178.661 176.600 0.064 0.000 1.028 234 E CA 2.034 58.468 56.400 0.055 0.000 0.845 234 E CB -0.292 29.421 29.700 0.022 0.000 0.772 234 E HN 0.454 nan 8.360 nan 0.000 0.462 235 E N -0.043 120.195 120.200 0.064 0.000 2.114 235 E HA -0.273 4.078 4.350 0.001 0.000 0.199 235 E C 2.031 178.673 176.600 0.070 0.000 1.008 235 E CA 1.399 57.832 56.400 0.056 0.000 0.810 235 E CB -0.238 29.498 29.700 0.060 0.000 0.739 235 E HN 0.287 nan 8.360 nan 0.000 0.456 236 Y N 1.707 122.010 120.300 0.006 0.000 2.062 236 Y HA -0.255 4.296 4.550 0.001 0.000 0.272 236 Y C 2.629 178.531 175.900 0.004 0.000 1.117 236 Y CA 2.927 61.031 58.100 0.007 0.000 1.095 236 Y CB -1.018 37.448 38.460 0.010 0.000 0.985 236 Y HN 0.122 nan 8.280 nan 0.000 0.479 237 T N -0.049 114.425 114.554 -0.133 0.000 2.822 237 T HA -0.311 4.040 4.350 0.001 0.000 0.270 237 T C 1.825 176.416 174.700 -0.182 0.000 1.064 237 T CA 1.803 63.776 62.100 -0.213 0.000 1.131 237 T CB -0.608 68.283 68.868 0.038 0.000 0.858 237 T HN 0.536 nan 8.240 nan 0.000 0.483 238 K N 1.816 122.151 120.400 -0.108 0.000 2.063 238 K HA -0.154 4.166 4.320 0.001 0.000 0.208 238 K C 1.981 178.515 176.600 -0.109 0.000 1.048 238 K CA 1.363 57.604 56.287 -0.077 0.000 0.928 238 K CB -0.149 32.330 32.500 -0.036 0.000 0.713 238 K HN 0.337 nan 8.250 nan 0.000 0.442 239 K N 0.829 121.131 120.400 -0.163 0.000 2.459 239 K HA 0.028 4.349 4.320 0.001 0.000 0.193 239 K C 1.758 178.241 176.600 -0.195 0.000 1.030 239 K CA 0.375 56.569 56.287 -0.155 0.000 1.026 239 K CB 0.076 32.494 32.500 -0.137 0.000 0.809 239 K HN 0.292 nan 8.250 nan 0.000 0.504 240 L N 1.167 122.229 121.223 -0.269 0.000 2.591 240 L HA 0.081 4.422 4.340 0.001 0.000 0.228 240 L C -0.084 176.712 176.870 -0.123 0.000 1.133 240 L CA 0.333 55.034 54.840 -0.232 0.000 0.880 240 L CB 0.164 42.022 42.059 -0.334 0.000 1.033 240 L HN 0.107 nan 8.230 nan 0.000 0.450 241 N N -0.497 118.143 118.700 -0.098 0.000 2.644 241 N HA 0.049 4.790 4.740 0.001 0.000 0.313 241 N C 0.510 175.991 175.510 -0.048 0.000 1.863 241 N CA 0.314 53.328 53.050 -0.061 0.000 0.918 241 N CB 0.187 38.644 38.487 -0.050 0.000 1.320 241 N HN 0.241 nan 8.380 nan 0.000 0.490 242 T N -1.853 112.672 114.554 -0.049 0.000 2.896 242 T HA 0.079 4.430 4.350 0.001 0.000 0.238 242 T C 0.845 175.529 174.700 -0.026 0.000 1.045 242 T CA 0.756 62.834 62.100 -0.037 0.000 1.248 242 T CB 0.043 68.888 68.868 -0.038 0.000 0.955 242 T HN 0.168 nan 8.240 nan 0.000 0.416 243 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 243 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 243 Q CA 0.000 55.792 55.803 -0.017 0.000 1.022 243 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481