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 1gc1_1_G DATA FIRST_RESID 90 DATA SEQUENCE TENFNMWKND MVEQMHEDII SLWDQSLKPc VKLTPLcVGA XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGScNTS VITQAcPKVS FEPIPIHYcA PAGFAILKcN NKTFNGTGPc DATA SEQUENCE TNVSTVQcTH GIRPVVSTQL LLNGSLAEEE VVIRSVNFTD NAKTIIVQLN DATA SEQUENCE TSVEINcTGA XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG HcNISRAKWN DATA SEQUENCE NTLKQIASKL REQFGNNKTI IFKQSSGGDP EIVTHSFNcG GEFFYcNSTQ DATA SEQUENCE LFNSTWFXXX XXXXXXXXXX GSDTITLPcR IKQIINMWQK VGKAMYAPPI DATA SEQUENCE SGQIRcSSNI TGLLLTRDGG NSNNESEIFR PGGGDMRDNW RSELYKYKVV DATA SEQUENCE KIE 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.696 174.700 -0.007 0.000 1.109 90 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 90 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 91 E N 1.234 121.423 120.200 -0.018 0.000 2.513 91 E HA -0.151 4.199 4.350 0.000 0.000 0.156 91 E C -0.890 175.725 176.600 0.025 0.000 1.740 91 E CA 0.859 57.257 56.400 -0.003 0.000 0.646 91 E CB -1.382 28.321 29.700 0.006 0.000 1.080 91 E HN 0.556 nan 8.360 nan 0.000 0.345 92 N N 1.274 119.987 118.700 0.022 0.000 2.653 92 N HA 0.640 5.380 4.740 0.000 0.000 0.294 92 N C -1.117 174.484 175.510 0.153 0.000 1.305 92 N CA -0.587 52.510 53.050 0.079 0.000 0.827 92 N CB 0.676 39.192 38.487 0.048 0.000 1.415 92 N HN 0.163 nan 8.380 nan 0.000 0.546 93 F N 0.788 120.767 119.950 0.048 0.000 2.508 93 F HA 0.512 5.039 4.527 0.000 0.000 0.325 93 F C -0.982 174.900 175.800 0.136 0.000 1.090 93 F CA -0.398 57.661 58.000 0.097 0.000 0.945 93 F CB 1.043 40.097 39.000 0.091 0.000 1.156 93 F HN 0.435 nan 8.300 nan 0.000 0.463 94 N N 4.632 122.819 118.700 -0.855 0.000 2.571 94 N HA 0.831 5.571 4.740 0.000 0.000 0.273 94 N C -1.295 173.693 175.510 -0.870 0.000 1.340 94 N CA -0.605 52.108 53.050 -0.561 0.000 0.789 94 N CB 2.157 40.677 38.487 0.054 0.000 1.514 94 N HN 0.751 nan 8.380 nan 0.000 0.499 95 M N -2.344 117.022 119.600 -0.392 0.000 3.493 95 M HA 0.424 4.904 4.480 0.000 0.000 0.300 95 M C -1.677 174.612 176.300 -0.019 0.000 1.288 95 M CA -0.669 54.535 55.300 -0.160 0.000 0.867 95 M CB 1.320 33.922 32.600 0.003 0.000 1.735 95 M HN 0.478 nan 8.290 nan 0.000 0.518 96 W N 2.123 123.395 121.300 -0.047 0.000 2.888 96 W HA 0.272 4.932 4.660 0.000 0.000 0.412 96 W C 0.936 177.455 176.519 -0.000 0.000 0.916 96 W CA 0.477 57.804 57.345 -0.030 0.000 2.070 96 W CB -0.161 29.274 29.460 -0.042 0.000 0.838 96 W HN 0.684 nan 8.180 nan 0.000 0.717 97 K N 0.935 121.400 120.400 0.108 0.000 2.758 97 K HA 0.248 4.568 4.320 0.000 0.000 0.247 97 K C 0.572 177.198 176.600 0.042 0.000 1.155 97 K CA 1.284 57.630 56.287 0.100 0.000 1.011 97 K CB -0.174 32.397 32.500 0.118 0.000 1.633 97 K HN 0.228 nan 8.250 nan 0.000 0.438 98 N N -2.510 116.206 118.700 0.026 0.000 3.667 98 N HA 0.269 5.009 4.740 0.000 0.000 0.347 98 N C -0.724 174.790 175.510 0.007 0.000 1.550 98 N CA 0.073 53.129 53.050 0.011 0.000 0.731 98 N CB 1.354 39.849 38.487 0.013 0.000 2.741 98 N HN 0.216 nan 8.380 nan 0.000 0.555 99 D N -2.838 117.553 120.400 -0.014 0.000 1.829 99 D HA -0.032 4.608 4.640 0.000 0.000 0.456 99 D C -0.566 175.666 176.300 -0.113 0.000 0.360 99 D CA 0.283 54.267 54.000 -0.027 0.000 0.843 99 D CB -0.402 40.417 40.800 0.031 0.000 2.417 99 D HN 0.400 nan 8.370 nan 0.000 0.559 100 M N 1.051 120.571 119.600 -0.133 0.000 2.313 100 M HA 0.310 4.790 4.480 0.000 0.000 0.400 100 M C 1.146 177.357 176.300 -0.148 0.000 0.989 100 M CA 0.184 55.316 55.300 -0.281 0.000 0.977 100 M CB 1.038 33.298 32.600 -0.567 0.000 1.808 100 M HN 0.130 nan 8.290 nan 0.000 0.613 101 V N 0.764 120.674 119.914 -0.008 0.000 2.233 101 V HA -0.242 3.878 4.120 0.000 0.000 0.247 101 V C 2.144 178.339 176.094 0.169 0.000 1.050 101 V CA 2.115 64.492 62.300 0.128 0.000 1.010 101 V CB -0.462 31.410 31.823 0.080 0.000 0.637 101 V HN 0.349 nan 8.190 nan 0.000 0.444 102 E N -0.643 119.607 120.200 0.083 0.000 2.106 102 E HA -0.152 4.198 4.350 0.000 0.000 0.192 102 E C 2.273 178.929 176.600 0.094 0.000 0.984 102 E CA 0.771 57.239 56.400 0.114 0.000 0.806 102 E CB -0.312 29.425 29.700 0.062 0.000 0.750 102 E HN 0.438 nan 8.360 nan 0.000 0.458 103 Q N -0.093 119.688 119.800 -0.032 0.000 1.967 103 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 103 Q C 2.264 178.192 176.000 -0.120 0.000 0.985 103 Q CA 1.449 57.183 55.803 -0.115 0.000 0.839 103 Q CB -0.459 28.112 28.738 -0.277 0.000 0.906 103 Q HN 0.347 nan 8.270 nan 0.000 0.423 104 M N -0.392 119.041 119.600 -0.279 0.000 2.088 104 M HA -0.309 4.171 4.480 0.000 0.000 0.256 104 M C 2.146 178.356 176.300 -0.150 0.000 1.071 104 M CA 2.285 57.410 55.300 -0.292 0.000 1.097 104 M CB -0.449 31.869 32.600 -0.469 0.000 1.315 104 M HN 0.324 nan 8.290 nan 0.000 0.406 105 H N 0.486 119.538 119.070 -0.030 0.000 2.325 105 H HA -0.198 4.358 4.556 0.000 0.000 0.293 105 H C 1.811 177.298 175.328 0.265 0.000 1.106 105 H CA 2.402 58.706 56.048 0.427 0.000 1.247 105 H CB -0.117 29.969 29.762 0.541 0.000 1.359 105 H HN 0.427 nan 8.280 nan 0.000 0.488 106 E N -0.014 120.288 120.200 0.170 0.000 2.208 106 E HA -0.110 4.240 4.350 0.000 0.000 0.193 106 E C 1.862 178.499 176.600 0.060 0.000 0.988 106 E CA 0.709 57.148 56.400 0.065 0.000 0.828 106 E CB -0.060 29.677 29.700 0.063 0.000 0.763 106 E HN 0.655 nan 8.360 nan 0.000 0.478 107 D N 0.459 120.902 120.400 0.072 0.000 2.103 107 D HA -0.091 4.549 4.640 0.000 0.000 0.199 107 D C 1.919 178.290 176.300 0.119 0.000 0.978 107 D CA 0.556 54.615 54.000 0.097 0.000 0.829 107 D CB 0.230 41.124 40.800 0.158 0.000 0.981 107 D HN 0.108 nan 8.370 nan 0.000 0.464 108 I N 1.585 122.221 120.570 0.109 0.000 2.226 108 I HA -0.194 3.977 4.170 0.000 0.000 0.245 108 I C 2.602 178.930 176.117 0.352 0.000 1.100 108 I CA 0.751 62.193 61.300 0.236 0.000 1.374 108 I CB -1.080 36.994 38.000 0.123 0.000 1.057 108 I HN 0.045 nan 8.210 nan 0.000 0.413 109 I N 0.585 121.276 120.570 0.203 0.000 2.286 109 I HA -0.253 3.917 4.170 0.000 0.000 0.248 109 I C 2.221 178.382 176.117 0.074 0.000 1.115 109 I CA 1.261 62.556 61.300 -0.009 0.000 1.392 109 I CB -0.281 37.571 38.000 -0.246 0.000 1.065 109 I HN 0.136 nan 8.210 nan 0.000 0.418 110 S N 0.448 116.203 115.700 0.092 0.000 2.561 110 S HA 0.025 4.495 4.470 0.000 0.000 0.225 110 S C 1.765 176.453 174.600 0.147 0.000 0.977 110 S CA 0.491 58.746 58.200 0.092 0.000 0.926 110 S CB 0.050 63.288 63.200 0.064 0.000 0.769 110 S HN 0.355 nan 8.310 nan 0.000 0.533 111 L N -0.758 120.606 121.223 0.234 0.000 2.145 111 L HA 0.146 4.486 4.340 0.000 0.000 0.201 111 L C 1.896 178.954 176.870 0.313 0.000 1.075 111 L CA 0.804 55.806 54.840 0.270 0.000 0.773 111 L CB -0.110 42.146 42.059 0.328 0.000 0.936 111 L HN 0.300 nan 8.230 nan 0.000 0.451 112 W N 1.004 122.367 121.300 0.104 0.000 2.335 112 W HA -0.220 4.440 4.660 0.000 0.000 0.311 112 W C 2.285 178.805 176.519 0.003 0.000 1.213 112 W CA 1.508 58.848 57.345 -0.008 0.000 1.274 112 W CB -0.664 28.845 29.460 0.081 0.000 1.148 112 W HN 0.233 nan 8.180 nan 0.000 0.498 113 D N -0.548 120.001 120.400 0.248 0.000 2.106 113 D HA -0.275 4.365 4.640 0.000 0.000 0.191 113 D C 2.104 178.459 176.300 0.091 0.000 0.997 113 D CA 2.253 56.332 54.000 0.131 0.000 0.834 113 D CB -0.994 39.852 40.800 0.076 0.000 0.956 113 D HN 0.451 nan 8.370 nan 0.000 0.448 114 Q N -0.128 119.727 119.800 0.091 0.000 2.291 114 Q HA -0.058 4.282 4.340 0.000 0.000 0.205 114 Q C 1.846 177.882 176.000 0.061 0.000 0.970 114 Q CA 1.450 57.294 55.803 0.068 0.000 0.876 114 Q CB 0.067 28.846 28.738 0.070 0.000 0.935 114 Q HN 0.109 nan 8.270 nan 0.000 0.455 115 S N 0.317 116.049 115.700 0.054 0.000 2.460 115 S HA 0.209 4.679 4.470 0.000 0.000 0.185 115 S C 0.697 175.292 174.600 -0.008 0.000 0.908 115 S CA -0.485 57.732 58.200 0.028 0.000 0.894 115 S CB -0.123 63.113 63.200 0.059 0.000 0.855 115 S HN 0.356 nan 8.310 nan 0.000 0.574 116 L N 2.934 124.080 121.223 -0.128 0.000 2.451 116 L HA 0.215 4.555 4.340 0.000 0.000 0.272 116 L C -0.216 176.788 176.870 0.223 0.000 1.258 116 L CA 0.024 54.857 54.840 -0.012 0.000 1.132 116 L CB -0.247 41.653 42.059 -0.265 0.000 1.361 116 L HN 0.222 nan 8.230 nan 0.000 0.438 117 K N 4.570 125.064 120.400 0.157 0.000 2.297 117 K HA 0.270 4.590 4.320 0.000 0.000 0.286 117 K C -1.985 174.617 176.600 0.002 0.000 1.053 117 K CA -1.228 55.111 56.287 0.087 0.000 0.940 117 K CB 1.141 33.663 32.500 0.037 0.000 1.019 117 K HN 0.189 nan 8.250 nan 0.000 0.475 118 P HA 0.354 nan 4.420 nan 0.000 0.328 118 P C -0.830 176.277 177.300 -0.323 0.000 1.257 118 P CA -0.344 62.386 63.100 -0.616 0.000 0.795 118 P CB 1.013 32.036 31.700 -1.128 0.000 1.903 119 c N 0.441 118.840 118.600 -0.334 0.000 3.362 119 c HA 0.360 4.931 4.570 0.000 0.000 0.276 119 c C 0.245 174.228 174.090 -0.180 0.000 1.102 119 c CA -0.437 55.777 56.329 -0.192 0.000 1.361 119 c CB -0.462 41.956 42.510 -0.154 0.000 1.822 119 c HN 0.140 nan 8.230 nan 0.000 0.538 120 V N 1.943 121.766 119.914 -0.152 0.000 3.287 120 V HA 0.304 4.424 4.120 0.000 0.000 0.306 120 V C 0.285 176.326 176.094 -0.088 0.000 1.103 120 V CA 0.207 62.436 62.300 -0.118 0.000 1.159 120 V CB 0.740 32.507 31.823 -0.094 0.000 1.036 120 V HN 0.746 nan 8.190 nan 0.000 0.487 121 K N 2.676 123.030 120.400 -0.076 0.000 2.707 121 K HA 0.463 4.783 4.320 0.000 0.000 0.283 121 K C -1.511 175.057 176.600 -0.053 0.000 1.105 121 K CA -0.485 55.766 56.287 -0.059 0.000 1.018 121 K CB 1.067 33.533 32.500 -0.056 0.000 1.315 121 K HN 0.696 nan 8.250 nan 0.000 0.495 122 L N 0.339 121.533 121.223 -0.048 0.000 2.354 122 L HA 0.727 5.067 4.340 0.000 0.000 0.269 122 L C -0.172 176.677 176.870 -0.035 0.000 1.005 122 L CA -0.839 53.975 54.840 -0.044 0.000 0.819 122 L CB 1.910 43.939 42.059 -0.051 0.000 1.311 122 L HN 0.399 nan 8.230 nan 0.000 0.423 123 T N -0.012 114.524 114.554 -0.030 0.000 2.762 123 T HA 0.572 4.922 4.350 0.000 0.000 0.303 123 T C -2.355 172.333 174.700 -0.020 0.000 0.977 123 T CA -1.286 60.800 62.100 -0.023 0.000 0.961 123 T CB 0.521 69.377 68.868 -0.020 0.000 0.944 123 T HN 0.594 nan 8.240 nan 0.000 0.481 124 P HA 0.363 nan 4.420 nan 0.000 0.301 124 P C -0.423 176.869 177.300 -0.012 0.000 1.348 124 P CA -0.774 62.317 63.100 -0.015 0.000 0.826 124 P CB 1.203 32.894 31.700 -0.016 0.000 0.945 125 L N 3.261 124.478 121.223 -0.010 0.000 2.397 125 L HA 0.142 4.482 4.340 0.000 0.000 0.271 125 L C 1.180 178.045 176.870 -0.007 0.000 1.148 125 L CA 0.034 54.869 54.840 -0.008 0.000 0.825 125 L CB 0.750 42.805 42.059 -0.007 0.000 1.117 125 L HN 0.555 nan 8.230 nan 0.000 0.456 126 c N 2.807 121.402 118.600 -0.007 0.000 2.905 126 c HA 0.116 4.686 4.570 0.000 0.000 0.371 126 c C 1.892 175.979 174.090 -0.005 0.000 1.299 126 c CA -0.416 55.909 56.329 -0.006 0.000 2.016 126 c CB 0.489 42.995 42.510 -0.006 0.000 2.596 126 c HN 0.759 nan 8.230 nan 0.000 0.747 127 V N -0.442 119.470 119.914 -0.005 0.000 3.415 127 V HA 0.585 4.705 4.120 0.000 0.000 0.204 127 V C 0.764 176.856 176.094 -0.004 0.000 1.365 127 V CA 1.108 63.405 62.300 -0.004 0.000 1.310 127 V CB -0.140 31.681 31.823 -0.004 0.000 1.231 127 V HN 1.380 nan 8.190 nan 0.000 0.538 128 G N -0.742 108.056 108.800 -0.004 0.000 2.302 128 G HA2 0.560 4.520 3.960 0.000 0.000 0.276 128 G HA3 0.560 4.520 3.960 0.000 0.000 0.276 128 G C -0.068 174.829 174.900 -0.004 0.000 1.316 128 G CA -0.012 45.085 45.100 -0.004 0.000 0.988 128 G HN 1.804 nan 8.290 nan 0.000 0.479 195 S N 0.341 116.038 115.700 -0.006 0.000 2.411 195 S HA 0.585 5.055 4.470 0.000 0.000 0.294 195 S C -0.670 173.925 174.600 -0.007 0.000 1.115 195 S CA -0.286 57.910 58.200 -0.006 0.000 1.071 195 S CB 0.225 63.421 63.200 -0.006 0.000 0.967 195 S HN 0.441 nan 8.310 nan 0.000 0.488 196 c N 6.274 124.869 118.600 -0.008 0.000 2.833 196 c HA 0.394 4.964 4.570 0.000 0.000 0.383 196 c C -0.494 173.590 174.090 -0.011 0.000 1.058 196 c CA -1.399 54.924 56.329 -0.009 0.000 1.259 196 c CB 0.490 42.994 42.510 -0.009 0.000 1.726 196 c HN 0.989 nan 8.230 nan 0.000 0.484 197 N N 1.172 119.866 118.700 -0.011 0.000 2.515 197 N HA 0.604 5.344 4.740 0.000 0.000 0.279 197 N C -0.727 174.774 175.510 -0.015 0.000 1.164 197 N CA -0.203 52.839 53.050 -0.013 0.000 0.982 197 N CB 0.786 39.265 38.487 -0.013 0.000 1.170 197 N HN 0.531 nan 8.380 nan 0.000 0.474 198 T N -0.476 114.067 114.554 -0.018 0.000 3.888 198 T HA 0.109 4.459 4.350 0.000 0.000 0.274 198 T C -0.968 173.717 174.700 -0.024 0.000 0.639 198 T CA -0.781 61.306 62.100 -0.021 0.000 1.047 198 T CB -0.472 68.384 68.868 -0.020 0.000 1.111 198 T HN 0.669 nan 8.240 nan 0.000 0.497 199 S N 1.845 117.530 115.700 -0.026 0.000 2.481 199 S HA 0.454 4.924 4.470 0.000 0.000 0.282 199 S C 0.688 175.267 174.600 -0.035 0.000 1.243 199 S CA -0.743 57.440 58.200 -0.029 0.000 1.078 199 S CB 0.348 63.530 63.200 -0.029 0.000 0.916 199 S HN 0.833 nan 8.310 nan 0.000 0.495 200 V N 1.925 121.818 119.914 -0.035 0.000 2.547 200 V HA 0.756 4.876 4.120 0.000 0.000 0.299 200 V C -0.489 175.579 176.094 -0.042 0.000 1.040 200 V CA -1.052 61.223 62.300 -0.041 0.000 0.913 200 V CB 0.979 32.779 31.823 -0.038 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.467 124.006 120.570 -0.052 0.000 2.478 201 I HA 0.385 4.555 4.170 0.000 0.000 0.287 201 I C -0.290 175.791 176.117 -0.060 0.000 1.042 201 I CA -0.298 60.971 61.300 -0.051 0.000 1.067 201 I CB 2.522 40.491 38.000 -0.051 0.000 1.233 201 I HN 0.689 nan 8.210 nan 0.000 0.431 202 T N 5.768 120.292 114.554 -0.050 0.000 3.016 202 T HA 0.342 4.692 4.350 0.000 0.000 0.335 202 T C -0.130 174.542 174.700 -0.046 0.000 1.176 202 T CA -0.481 61.589 62.100 -0.051 0.000 0.987 202 T CB 0.244 69.088 68.868 -0.040 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.234 121.001 119.800 -0.056 0.000 2.193 203 Q HA 0.671 5.012 4.340 0.000 0.000 0.246 203 Q C 0.190 176.166 176.000 -0.039 0.000 0.959 203 Q CA -0.991 54.786 55.803 -0.044 0.000 0.904 203 Q CB 1.081 29.790 28.738 -0.048 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.023 123.829 122.820 -0.023 0.000 2.899 204 A HA 0.097 4.417 4.320 0.000 0.000 0.287 204 A C -0.239 177.339 177.584 -0.011 0.000 1.715 204 A CA -0.398 51.631 52.037 -0.015 0.000 1.393 204 A CB -0.916 18.081 19.000 -0.006 0.000 1.070 204 A HN 0.761 nan 8.150 nan 0.000 0.587 205 c N 4.956 123.542 118.600 -0.025 0.000 2.421 205 c HA 0.222 4.792 4.570 0.000 0.000 0.401 205 c C -1.271 172.835 174.090 0.026 0.000 1.493 205 c CA -0.169 56.148 56.329 -0.020 0.000 1.416 205 c CB -1.079 41.404 42.510 -0.045 0.000 2.451 205 c HN 0.715 nan 8.230 nan 0.000 0.624 206 P HA 0.322 nan 4.420 nan 0.000 0.298 206 P C -1.160 176.190 177.300 0.084 0.000 1.334 206 P CA -0.669 62.465 63.100 0.057 0.000 0.942 206 P CB 1.123 32.849 31.700 0.043 0.000 1.162 207 K N 1.661 122.100 120.400 0.065 0.000 2.111 207 K HA 0.294 4.614 4.320 0.000 0.000 0.249 207 K C 0.122 176.750 176.600 0.047 0.000 1.157 207 K CA -0.367 55.958 56.287 0.064 0.000 1.048 207 K CB -0.365 32.164 32.500 0.049 0.000 1.498 207 K HN 0.257 nan 8.250 nan 0.000 0.344 208 V N 1.032 120.977 119.914 0.051 0.000 3.211 208 V HA 0.428 4.548 4.120 0.000 0.000 0.319 208 V C -0.422 175.689 176.094 0.027 0.000 1.096 208 V CA -0.657 61.666 62.300 0.037 0.000 1.029 208 V CB 1.983 33.831 31.823 0.042 0.000 1.137 208 V HN 0.707 nan 8.190 nan 0.000 0.453 209 S N 2.828 118.541 115.700 0.022 0.000 2.530 209 S HA 0.517 4.987 4.470 0.000 0.000 0.322 209 S C -0.877 173.743 174.600 0.034 0.000 1.085 209 S CA -0.374 57.833 58.200 0.011 0.000 1.096 209 S CB 1.000 64.194 63.200 -0.010 0.000 0.988 209 S HN 0.600 nan 8.310 nan 0.000 0.466 210 F N 3.735 123.585 119.950 -0.167 0.000 2.424 210 F HA 0.426 4.953 4.527 0.000 0.000 0.356 210 F C 0.287 175.989 175.800 -0.164 0.000 1.110 210 F CA -1.044 56.826 58.000 -0.217 0.000 1.161 210 F CB 0.547 39.319 39.000 -0.380 0.000 1.115 210 F HN 0.796 nan 8.300 nan 0.000 0.507 211 E N 7.575 127.388 120.200 -0.645 0.000 2.248 211 E HA 0.554 4.904 4.350 0.000 0.000 0.267 211 E C -3.026 173.147 176.600 -0.711 0.000 0.877 211 E CA -2.348 53.720 56.400 -0.554 0.000 0.759 211 E CB 1.653 31.186 29.700 -0.278 0.000 1.182 211 E HN 0.356 nan 8.360 nan 0.000 0.418 212 P HA 0.262 nan 4.420 nan 0.000 0.287 212 P C -0.728 176.421 177.300 -0.252 0.000 1.294 212 P CA -0.426 62.441 63.100 -0.388 0.000 0.776 212 P CB 0.682 32.229 31.700 -0.254 0.000 0.889 213 I N 6.190 126.627 120.570 -0.222 0.000 2.321 213 I HA 0.253 4.423 4.170 0.000 0.000 0.291 213 I C -2.162 173.828 176.117 -0.212 0.000 0.998 213 I CA -2.952 58.232 61.300 -0.193 0.000 1.227 213 I CB 1.374 39.272 38.000 -0.170 0.000 1.368 213 I HN 0.119 nan 8.210 nan 0.000 0.466 214 P HA 0.095 nan 4.420 nan 0.000 0.260 214 P C -0.392 176.651 177.300 -0.428 0.000 1.185 214 P CA 0.208 63.129 63.100 -0.297 0.000 0.763 214 P CB 0.077 31.597 31.700 -0.299 0.000 0.776 215 I N 0.836 121.175 120.570 -0.384 0.000 2.336 215 I HA 0.423 4.593 4.170 0.000 0.000 0.292 215 I C -0.210 175.635 176.117 -0.454 0.000 0.991 215 I CA -0.705 60.325 61.300 -0.450 0.000 1.227 215 I CB 0.941 38.696 38.000 -0.409 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.516 124.373 119.070 -0.355 0.000 2.489 216 H HA 0.399 4.955 4.556 0.000 0.000 0.322 216 H C -1.383 173.699 175.328 -0.410 0.000 1.091 216 H CA -0.430 55.449 56.048 -0.282 0.000 1.291 216 H CB 1.231 30.888 29.762 -0.174 0.000 1.436 216 H HN 0.560 nan 8.280 nan 0.000 0.480 217 Y N 1.671 121.966 120.300 -0.008 0.000 2.356 217 Y HA 0.210 4.760 4.550 0.000 0.000 0.334 217 Y C 0.320 176.169 175.900 -0.085 0.000 0.958 217 Y CA -0.264 57.797 58.100 -0.066 0.000 1.196 217 Y CB 0.847 39.241 38.460 -0.111 0.000 1.137 217 Y HN 0.573 nan 8.280 nan 0.000 0.485 218 c N 1.409 120.066 118.600 0.096 0.000 2.464 218 c HA 0.808 5.379 4.570 0.000 0.000 0.398 218 c C 0.650 174.773 174.090 0.055 0.000 1.451 218 c CA -1.177 55.176 56.329 0.040 0.000 1.986 218 c CB 0.626 43.148 42.510 0.020 0.000 2.004 218 c HN 0.899 nan 8.230 nan 0.000 0.530 219 A N 2.584 125.431 122.820 0.046 0.000 2.524 219 A HA 0.417 4.737 4.320 0.000 0.000 0.250 219 A C -2.003 175.627 177.584 0.078 0.000 1.078 219 A CA -0.228 51.850 52.037 0.069 0.000 0.761 219 A CB -0.584 18.464 19.000 0.080 0.000 1.012 219 A HN 0.745 nan 8.150 nan 0.000 0.500 220 P HA 0.484 nan 4.420 nan 0.000 0.291 220 P C 0.424 177.826 177.300 0.170 0.000 1.378 220 P CA 0.871 63.998 63.100 0.045 0.000 0.853 220 P CB 0.819 32.455 31.700 -0.107 0.000 1.002 221 A N 4.292 127.207 122.820 0.159 0.000 5.695 221 A HA -0.181 4.139 4.320 0.000 0.000 0.297 221 A C 1.170 178.893 177.584 0.231 0.000 1.947 221 A CA 0.958 53.114 52.037 0.198 0.000 0.717 221 A CB -2.219 16.922 19.000 0.235 0.000 1.252 221 A HN 0.651 nan 8.150 nan 0.000 0.378 222 G N -1.543 107.377 108.800 0.201 0.000 3.263 222 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 222 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 222 G C -0.214 174.589 174.900 -0.162 0.000 0.982 222 G CA 0.652 45.761 45.100 0.015 0.000 1.897 222 G HN 0.654 nan 8.290 nan 0.000 0.624 223 F N -0.645 119.316 119.950 0.019 0.000 2.650 223 F HA 0.769 5.296 4.527 0.000 0.000 0.320 223 F C 0.151 175.963 175.800 0.021 0.000 1.091 223 F CA -1.021 56.992 58.000 0.022 0.000 0.962 223 F CB 2.189 41.203 39.000 0.023 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.279 124.233 122.820 0.224 0.000 2.486 224 A HA 0.780 5.100 4.320 0.000 0.000 0.300 224 A C -1.288 176.373 177.584 0.128 0.000 1.048 224 A CA -0.580 51.536 52.037 0.132 0.000 0.696 224 A CB 1.001 20.047 19.000 0.078 0.000 1.278 224 A HN 0.639 nan 8.150 nan 0.000 0.405 225 I N 1.779 122.406 120.570 0.095 0.000 2.395 225 I HA 0.232 4.402 4.170 0.000 0.000 0.289 225 I C -0.913 175.267 176.117 0.104 0.000 1.023 225 I CA -0.408 60.948 61.300 0.094 0.000 1.350 225 I CB 1.202 39.233 38.000 0.051 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.620 128.915 121.223 0.120 0.000 2.324 226 L HA 0.307 4.647 4.340 0.000 0.000 0.274 226 L C 0.093 177.011 176.870 0.081 0.000 1.012 226 L CA -0.158 54.731 54.840 0.083 0.000 0.859 226 L CB 0.982 43.074 42.059 0.054 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.781 123.227 120.400 0.076 0.000 2.297 227 K HA 0.220 4.541 4.320 0.000 0.000 0.286 227 K C -0.456 176.050 176.600 -0.157 0.000 1.053 227 K CA -0.404 55.851 56.287 -0.052 0.000 0.940 227 K CB 0.802 33.317 32.500 0.025 0.000 1.019 227 K HN 0.625 nan 8.250 nan 0.000 0.475 228 c N 5.050 123.493 118.600 -0.262 0.000 2.415 228 c HA 0.269 4.839 4.570 0.000 0.000 0.369 228 c C 0.646 174.595 174.090 -0.234 0.000 1.279 228 c CA -0.546 55.612 56.329 -0.285 0.000 1.886 228 c CB -1.150 41.095 42.510 -0.442 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.821 121.411 118.700 -0.182 0.000 2.336 229 N HA 0.028 4.768 4.740 0.000 0.000 0.189 229 N C 0.085 175.542 175.510 -0.088 0.000 1.113 229 N CA -0.035 52.944 53.050 -0.119 0.000 0.858 229 N CB -0.142 38.293 38.487 -0.087 0.000 0.970 229 N HN 0.693 nan 8.380 nan 0.000 0.471 230 N N 2.521 121.148 118.700 -0.121 0.000 2.418 230 N HA -0.089 4.651 4.740 0.000 0.000 0.277 230 N C 0.997 176.529 175.510 0.036 0.000 1.317 230 N CA 0.232 53.247 53.050 -0.058 0.000 0.922 230 N CB 0.528 38.947 38.487 -0.113 0.000 1.194 230 N HN 0.344 nan 8.380 nan 0.000 0.485 231 K N 1.448 121.865 120.400 0.029 0.000 2.189 231 K HA -0.154 4.166 4.320 0.000 0.000 0.207 231 K C 0.107 176.761 176.600 0.090 0.000 1.046 231 K CA 1.528 57.845 56.287 0.050 0.000 0.928 231 K CB -0.188 32.330 32.500 0.030 0.000 0.720 231 K HN 0.353 nan 8.250 nan 0.000 0.458 232 T N 1.117 115.737 114.554 0.110 0.000 3.483 232 T HA 0.179 4.529 4.350 0.000 0.000 0.258 232 T C -0.946 173.884 174.700 0.217 0.000 1.013 232 T CA -0.743 61.433 62.100 0.127 0.000 1.078 232 T CB -0.239 68.681 68.868 0.085 0.000 1.111 232 T HN 0.143 nan 8.240 nan 0.000 0.538 233 F N 3.777 123.770 119.950 0.072 0.000 2.538 233 F HA 0.360 4.887 4.527 0.000 0.000 0.371 233 F C 0.452 176.309 175.800 0.095 0.000 1.087 233 F CA -1.449 56.601 58.000 0.084 0.000 1.250 233 F CB 0.228 39.283 39.000 0.092 0.000 1.110 233 F HN 0.196 nan 8.300 nan 0.000 0.570 234 N N 4.708 123.414 118.700 0.011 0.000 2.898 234 N HA 0.437 5.177 4.740 0.000 0.000 0.245 234 N C 0.452 175.807 175.510 -0.259 0.000 1.185 234 N CA 0.548 53.531 53.050 -0.111 0.000 0.879 234 N CB 0.370 38.894 38.487 0.062 0.000 1.157 234 N HN 0.955 nan 8.380 nan 0.000 0.503 235 G N 1.628 110.154 108.800 -0.457 0.000 2.602 235 G HA2 -0.339 3.621 3.960 0.000 0.000 0.310 235 G HA3 -0.339 3.621 3.960 0.000 0.000 0.310 235 G C -0.093 174.573 174.900 -0.390 0.000 1.183 235 G CA 0.641 45.567 45.100 -0.290 0.000 0.979 235 G HN 0.580 nan 8.290 nan 0.000 0.545 236 T N 1.687 116.242 114.554 0.002 0.000 2.910 236 T HA 0.653 5.004 4.350 0.000 0.000 0.293 236 T C 0.618 175.424 174.700 0.177 0.000 1.015 236 T CA 1.305 63.452 62.100 0.078 0.000 1.094 236 T CB 1.090 70.099 68.868 0.235 0.000 0.968 236 T HN 2.404 nan 8.240 nan 0.000 0.521 237 G N 2.442 111.420 108.800 0.297 0.000 2.339 237 G HA2 0.237 4.197 3.960 0.000 0.000 0.381 237 G HA3 0.237 4.197 3.960 0.000 0.000 0.381 237 G C -3.381 171.782 174.900 0.439 0.000 1.400 237 G CA -1.207 44.145 45.100 0.420 0.000 1.002 237 G HN 0.531 nan 8.290 nan 0.000 0.633 238 P HA 0.358 nan 4.420 nan 0.000 0.274 238 P C 0.572 177.898 177.300 0.043 0.000 1.470 238 P CA -0.093 63.145 63.100 0.230 0.000 1.001 238 P CB 0.580 32.389 31.700 0.181 0.000 1.332 239 c N 4.801 123.316 118.600 -0.140 0.000 2.633 239 c HA 0.091 4.661 4.570 0.000 0.000 0.415 239 c C 2.226 176.178 174.090 -0.229 0.000 1.393 239 c CA 0.678 56.727 56.329 -0.466 0.000 1.700 239 c CB -1.031 40.999 42.510 -0.800 0.000 2.541 239 c HN 0.738 nan 8.230 nan 0.000 0.603 240 T N 3.169 117.607 114.554 -0.192 0.000 2.671 240 T HA -0.057 4.293 4.350 0.000 0.000 0.250 240 T C 0.872 175.502 174.700 -0.117 0.000 1.068 240 T CA 0.596 62.631 62.100 -0.108 0.000 1.177 240 T CB -0.566 68.259 68.868 -0.071 0.000 0.876 240 T HN 0.738 nan 8.240 nan 0.000 0.405 241 N N 2.098 120.722 118.700 -0.128 0.000 2.416 241 N HA 0.314 5.054 4.740 0.000 0.000 0.265 241 N C -1.113 174.310 175.510 -0.145 0.000 1.195 241 N CA -0.050 52.934 53.050 -0.109 0.000 0.943 241 N CB 0.654 39.087 38.487 -0.089 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.185 122.032 119.914 -0.111 0.000 3.120 242 V HA 0.776 4.896 4.120 0.000 0.000 0.303 242 V C -1.408 174.648 176.094 -0.062 0.000 1.238 242 V CA -0.448 61.786 62.300 -0.111 0.000 1.008 242 V CB 2.119 33.867 31.823 -0.125 0.000 1.064 242 V HN 0.844 nan 8.190 nan 0.000 0.434 243 S N 2.188 117.860 115.700 -0.046 0.000 2.550 243 S HA 0.604 5.074 4.470 0.000 0.000 0.270 243 S C -0.678 173.924 174.600 0.004 0.000 1.145 243 S CA -0.659 57.529 58.200 -0.019 0.000 0.852 243 S CB 1.644 64.833 63.200 -0.019 0.000 1.119 243 S HN 0.923 nan 8.310 nan 0.000 0.465 244 T N 1.997 116.558 114.554 0.013 0.000 2.919 244 T HA 0.575 4.925 4.350 0.000 0.000 0.302 244 T C 0.208 174.926 174.700 0.031 0.000 1.031 244 T CA -0.180 61.937 62.100 0.029 0.000 1.127 244 T CB 0.506 69.389 68.868 0.025 0.000 0.952 244 T HN 1.294 nan 8.240 nan 0.000 0.540 245 V N 1.648 121.588 119.914 0.044 0.000 3.078 245 V HA 0.554 4.674 4.120 0.000 0.000 0.311 245 V C 0.628 176.735 176.094 0.023 0.000 1.138 245 V CA -1.013 61.308 62.300 0.034 0.000 1.007 245 V CB 2.038 33.895 31.823 0.057 0.000 1.045 245 V HN 0.610 nan 8.190 nan 0.000 0.432 246 Q N 0.810 120.613 119.800 0.004 0.000 2.137 246 Q HA 0.259 4.599 4.340 0.000 0.000 0.198 246 Q C 0.303 176.295 176.000 -0.014 0.000 0.960 246 Q CA 1.614 57.416 55.803 -0.001 0.000 0.847 246 Q CB 0.066 28.798 28.738 -0.011 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.516 117.059 118.600 -0.041 0.000 3.086 247 c HA 0.423 4.993 4.570 0.000 0.000 0.311 247 c C 1.425 175.449 174.090 -0.110 0.000 1.260 247 c CA -0.411 55.875 56.329 -0.072 0.000 1.426 247 c CB 1.155 43.603 42.510 -0.103 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.130 114.297 114.554 -0.211 0.000 2.472 248 T HA -0.011 4.339 4.350 0.000 0.000 0.249 248 T C 0.454 175.181 174.700 0.046 0.000 1.205 248 T CA 2.208 64.035 62.100 -0.455 0.000 1.268 248 T CB -0.394 67.978 68.868 -0.827 0.000 0.872 248 T HN 1.097 nan 8.240 nan 0.000 0.393 249 H N -0.884 118.137 119.070 -0.081 0.000 2.849 249 H HA 0.422 4.978 4.556 0.000 0.000 0.271 249 H C -0.192 175.275 175.328 0.231 0.000 1.461 249 H CA -0.849 55.229 56.048 0.050 0.000 1.146 249 H CB 0.788 30.635 29.762 0.142 0.000 1.834 249 H HN 0.621 nan 8.280 nan 0.000 0.555 250 G N 1.438 110.319 108.800 0.136 0.000 2.605 250 G HA2 0.454 4.414 3.960 0.000 0.000 0.301 250 G HA3 0.454 4.414 3.960 0.000 0.000 0.301 250 G C -0.009 174.731 174.900 -0.268 0.000 0.881 250 G CA -0.468 44.673 45.100 0.069 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.941 122.326 120.570 -0.310 0.000 2.312 251 I HA 0.251 4.421 4.170 0.000 0.000 0.291 251 I C 0.751 176.771 176.117 -0.162 0.000 1.031 251 I CA -0.483 60.659 61.300 -0.264 0.000 1.293 251 I CB 1.171 39.077 38.000 -0.157 0.000 1.403 251 I HN 0.184 nan 8.210 nan 0.000 0.484 252 R N 7.968 128.411 120.500 -0.095 0.000 2.205 252 R HA 0.273 4.614 4.340 0.000 0.000 0.342 252 R C -2.187 174.117 176.300 0.007 0.000 1.058 252 R CA -1.569 54.492 56.100 -0.064 0.000 0.904 252 R CB 0.856 31.128 30.300 -0.046 0.000 1.089 252 R HN 0.379 nan 8.270 nan 0.000 0.471 253 P HA 0.041 nan 4.420 nan 0.000 0.263 253 P C -0.604 176.834 177.300 0.231 0.000 1.601 253 P CA -0.021 63.104 63.100 0.042 0.000 1.161 253 P CB 0.550 32.188 31.700 -0.105 0.000 1.730 254 V N 4.959 125.051 119.914 0.297 0.000 2.370 254 V HA 0.166 4.286 4.120 0.000 0.000 0.279 254 V C 0.639 176.908 176.094 0.290 0.000 1.029 254 V CA -0.742 61.718 62.300 0.267 0.000 0.870 254 V CB 2.014 33.927 31.823 0.149 0.000 0.984 254 V HN 0.195 nan 8.190 nan 0.000 0.451 255 V N 5.696 125.786 119.914 0.292 0.000 2.432 255 V HA 0.755 4.875 4.120 0.000 0.000 0.275 255 V C 0.204 176.315 176.094 0.029 0.000 1.043 255 V CA 0.243 62.544 62.300 0.002 0.000 0.925 255 V CB 1.246 32.944 31.823 -0.208 0.000 0.985 255 V HN 1.161 nan 8.190 nan 0.000 0.466 256 S N 2.619 118.276 115.700 -0.072 0.000 2.645 256 S HA 0.581 5.051 4.470 0.000 0.000 0.268 256 S C -0.648 173.951 174.600 -0.002 0.000 1.110 256 S CA -0.554 57.662 58.200 0.026 0.000 0.823 256 S CB 1.801 65.087 63.200 0.142 0.000 1.091 256 S HN 0.875 nan 8.310 nan 0.000 0.466 257 T N -1.353 113.244 114.554 0.072 0.000 2.950 257 T HA 0.628 4.978 4.350 0.000 0.000 0.288 257 T C 0.827 175.648 174.700 0.202 0.000 1.035 257 T CA -0.025 62.124 62.100 0.081 0.000 1.028 257 T CB 1.286 70.178 68.868 0.041 0.000 1.109 257 T HN 1.639 nan 8.240 nan 0.000 0.514 258 Q N -0.449 119.405 119.800 0.089 0.000 2.069 258 Q HA -0.264 4.076 4.340 0.000 0.000 0.180 258 Q C -0.521 175.533 176.000 0.089 0.000 0.651 258 Q CA 1.586 57.422 55.803 0.056 0.000 1.519 258 Q CB -1.971 26.767 28.738 -0.000 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.861 122.146 121.223 0.103 0.000 2.491 259 L HA 0.541 4.881 4.340 0.000 0.000 0.267 259 L C -0.519 176.371 176.870 0.034 0.000 0.971 259 L CA -0.821 54.020 54.840 0.002 0.000 0.857 259 L CB 1.629 43.487 42.059 -0.335 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.690 125.929 121.223 0.026 0.000 2.367 260 L HA 0.481 4.821 4.340 0.000 0.000 0.275 260 L C -0.331 176.549 176.870 0.016 0.000 1.129 260 L CA -0.013 54.844 54.840 0.027 0.000 0.839 260 L CB 0.784 42.856 42.059 0.022 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.777 124.015 121.223 0.024 0.000 2.309 261 L HA 0.507 4.847 4.340 0.000 0.000 0.261 261 L C 0.245 177.122 176.870 0.011 0.000 1.021 261 L CA -1.120 53.718 54.840 -0.005 0.000 0.823 261 L CB 1.412 43.447 42.059 -0.040 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.286 118.982 118.700 -0.007 0.000 2.710 262 N HA -0.166 4.574 4.740 0.000 0.000 0.249 262 N C -0.162 175.360 175.510 0.019 0.000 1.059 262 N CA 1.122 54.170 53.050 -0.003 0.000 0.720 262 N CB -0.775 37.701 38.487 -0.017 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.930 106.892 108.800 0.037 0.000 3.209 263 G HA2 0.582 4.542 3.960 0.000 0.000 0.236 263 G HA3 0.582 4.542 3.960 0.000 0.000 0.236 263 G C -0.800 174.150 174.900 0.083 0.000 1.329 263 G CA -0.122 45.018 45.100 0.067 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.792 114.988 115.700 0.134 0.000 2.523 264 S HA 0.504 4.975 4.470 0.000 0.000 0.275 264 S C 0.191 174.856 174.600 0.107 0.000 1.281 264 S CA -0.597 57.700 58.200 0.161 0.000 1.050 264 S CB -0.226 63.147 63.200 0.288 0.000 0.937 264 S HN 0.366 nan 8.310 nan 0.000 0.492 265 L N 3.286 124.557 121.223 0.079 0.000 2.400 265 L HA 0.684 5.024 4.340 0.000 0.000 0.264 265 L C 0.612 177.506 176.870 0.040 0.000 1.061 265 L CA -1.058 53.806 54.840 0.040 0.000 0.799 265 L CB 0.892 42.967 42.059 0.025 0.000 1.240 265 L HN 0.722 nan 8.230 nan 0.000 0.461 266 A N 0.103 122.929 122.820 0.009 0.000 2.331 266 A HA 0.268 4.588 4.320 0.000 0.000 0.283 266 A C 0.730 178.324 177.584 0.017 0.000 1.142 266 A CA -0.440 51.603 52.037 0.009 0.000 0.812 266 A CB 0.275 19.264 19.000 -0.018 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.152 121.369 120.200 0.030 0.000 2.442 267 E HA -0.019 4.331 4.350 0.000 0.000 0.195 267 E C 0.448 177.058 176.600 0.017 0.000 1.030 267 E CA 0.471 56.886 56.400 0.025 0.000 0.869 267 E CB 0.283 30.001 29.700 0.030 0.000 0.857 267 E HN 0.683 nan 8.360 nan 0.000 0.505 268 E N 0.944 121.155 120.200 0.018 0.000 2.184 268 E HA 0.217 4.567 4.350 0.000 0.000 0.194 268 E C 0.220 176.826 176.600 0.010 0.000 0.978 268 E CA 0.515 56.925 56.400 0.016 0.000 0.998 268 E CB 0.529 30.244 29.700 0.026 0.000 1.240 268 E HN 0.154 nan 8.360 nan 0.000 0.492 269 E N -0.247 119.960 120.200 0.012 0.000 2.431 269 E HA 0.379 4.729 4.350 0.000 0.000 0.268 269 E C -0.964 175.625 176.600 -0.019 0.000 0.953 269 E CA -0.756 55.645 56.400 0.001 0.000 0.810 269 E CB 2.430 32.152 29.700 0.036 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.805 121.688 119.914 -0.051 0.000 2.529 270 V HA 0.100 4.220 4.120 0.000 0.000 0.292 270 V C -0.276 175.786 176.094 -0.053 0.000 1.028 270 V CA -0.026 62.226 62.300 -0.080 0.000 1.074 270 V CB 0.379 32.119 31.823 -0.138 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.707 126.590 119.914 -0.051 0.000 2.495 271 V HA 0.561 4.681 4.120 0.000 0.000 0.298 271 V C -0.031 176.045 176.094 -0.030 0.000 1.031 271 V CA -0.533 61.750 62.300 -0.028 0.000 0.871 271 V CB 1.709 33.503 31.823 -0.048 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.205 122.797 120.570 0.036 0.000 2.750 272 I HA 0.856 5.026 4.170 0.000 0.000 0.308 272 I C -0.434 175.821 176.117 0.229 0.000 1.016 272 I CA -0.952 60.413 61.300 0.108 0.000 1.098 272 I CB 2.141 40.230 38.000 0.149 0.000 1.279 272 I HN 0.523 nan 8.210 nan 0.000 0.454 273 R N 1.923 122.575 120.500 0.253 0.000 2.604 273 R HA 0.647 4.987 4.340 0.000 0.000 0.270 273 R C -1.430 174.960 176.300 0.150 0.000 1.052 273 R CA -0.590 55.709 56.100 0.332 0.000 0.902 273 R CB 2.275 32.750 30.300 0.292 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.643 116.058 115.700 -0.474 0.000 2.547 274 S HA 0.240 4.710 4.470 0.000 0.000 0.270 274 S C 0.424 174.039 174.600 -1.642 0.000 1.150 274 S CA -0.710 56.715 58.200 -1.292 0.000 0.850 274 S CB 1.864 64.148 63.200 -1.526 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.257 121.068 119.914 -1.838 0.000 2.358 275 V HA 0.154 4.274 4.120 0.000 0.000 0.246 275 V C 0.870 176.605 176.094 -0.598 0.000 1.047 275 V CA 1.427 63.036 62.300 -1.152 0.000 1.035 275 V CB -0.630 30.743 31.823 -0.750 0.000 0.658 275 V HN 0.782 nan 8.190 nan 0.000 0.452 276 N N -1.160 117.200 118.700 -0.567 0.000 2.599 276 N HA 0.245 4.985 4.740 0.000 0.000 0.283 276 N C -0.240 175.116 175.510 -0.257 0.000 1.160 276 N CA -0.425 52.460 53.050 -0.275 0.000 0.869 276 N CB 1.212 39.591 38.487 -0.179 0.000 1.448 276 N HN 0.073 nan 8.380 nan 0.000 0.535 277 F N 0.721 120.604 119.950 -0.111 0.000 2.546 277 F HA -0.021 4.507 4.527 0.000 0.000 0.298 277 F C 2.132 177.912 175.800 -0.035 0.000 1.120 277 F CA 0.849 58.815 58.000 -0.057 0.000 1.456 277 F CB 0.234 39.222 39.000 -0.019 0.000 1.088 277 F HN 0.370 nan 8.300 nan 0.000 0.572 278 T N -2.072 112.547 114.554 0.108 0.000 2.894 278 T HA -0.112 4.238 4.350 0.000 0.000 0.258 278 T C 0.603 175.306 174.700 0.005 0.000 1.043 278 T CA 0.560 62.693 62.100 0.055 0.000 1.141 278 T CB -0.253 68.637 68.868 0.038 0.000 0.873 278 T HN -0.025 nan 8.240 nan 0.000 0.449 279 D N 2.685 123.066 120.400 -0.031 0.000 2.342 279 D HA 0.044 4.684 4.640 0.000 0.000 0.260 279 D C 1.040 177.305 176.300 -0.059 0.000 1.278 279 D CA -0.404 53.566 54.000 -0.050 0.000 0.910 279 D CB 0.249 41.006 40.800 -0.072 0.000 1.079 279 D HN 0.174 nan 8.370 nan 0.000 0.496 280 N N 3.635 122.307 118.700 -0.046 0.000 2.430 280 N HA -0.213 4.527 4.740 0.000 0.000 0.186 280 N C 1.393 176.869 175.510 -0.056 0.000 1.032 280 N CA 1.273 54.292 53.050 -0.051 0.000 0.893 280 N CB -0.422 38.031 38.487 -0.058 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.146 122.639 122.820 -0.059 0.000 2.119 281 A HA -0.012 4.308 4.320 0.000 0.000 0.217 281 A C 0.759 178.299 177.584 -0.073 0.000 1.153 281 A CA 0.372 52.376 52.037 -0.056 0.000 0.692 281 A CB -0.249 18.722 19.000 -0.049 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.293 121.627 120.400 -0.109 0.000 2.234 282 K HA 0.335 4.655 4.320 0.000 0.000 0.282 282 K C -0.481 176.023 176.600 -0.161 0.000 1.039 282 K CA -0.283 55.906 56.287 -0.163 0.000 0.928 282 K CB 0.884 33.226 32.500 -0.263 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.115 117.594 114.554 -0.126 0.000 2.946 283 T HA 0.072 4.422 4.350 0.000 0.000 0.311 283 T C 0.478 175.117 174.700 -0.101 0.000 1.063 283 T CA 0.237 62.302 62.100 -0.059 0.000 1.139 283 T CB 0.139 69.018 68.868 0.019 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.597 124.156 120.570 -0.018 0.000 2.410 284 I HA 0.400 4.570 4.170 0.000 0.000 0.286 284 I C -0.012 176.152 176.117 0.080 0.000 1.009 284 I CA -0.675 60.619 61.300 -0.010 0.000 1.111 284 I CB 1.291 39.326 38.000 0.058 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.384 127.039 120.570 0.141 0.000 2.499 285 I HA 0.427 4.597 4.170 0.000 0.000 0.296 285 I C -0.398 175.747 176.117 0.048 0.000 0.992 285 I CA -0.884 60.470 61.300 0.090 0.000 1.297 285 I CB 1.789 39.831 38.000 0.070 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.186 125.104 119.914 0.006 0.000 2.531 286 V HA 0.285 4.406 4.120 0.000 0.000 0.301 286 V C -0.333 175.729 176.094 -0.053 0.000 1.034 286 V CA -0.633 61.652 62.300 -0.024 0.000 0.865 286 V CB 1.605 33.408 31.823 -0.034 0.000 0.995 286 V HN 0.736 nan 8.190 nan 0.000 0.424 287 Q N 4.240 123.993 119.800 -0.080 0.000 2.314 287 Q HA 0.604 4.944 4.340 0.000 0.000 0.259 287 Q C -1.154 174.800 176.000 -0.078 0.000 0.951 287 Q CA -0.503 55.247 55.803 -0.088 0.000 0.909 287 Q CB 1.419 30.073 28.738 -0.140 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.330 124.513 121.223 -0.066 0.000 2.439 288 L HA 0.182 4.522 4.340 0.000 0.000 0.261 288 L C 1.154 177.987 176.870 -0.062 0.000 1.153 288 L CA -0.567 54.225 54.840 -0.080 0.000 0.808 288 L CB 0.640 42.651 42.059 -0.080 0.000 1.126 288 L HN 0.780 nan 8.230 nan 0.000 0.460 289 N N 0.101 118.756 118.700 -0.075 0.000 2.148 289 N HA -0.023 4.717 4.740 0.000 0.000 0.186 289 N C 0.063 175.549 175.510 -0.040 0.000 1.031 289 N CA 0.900 53.918 53.050 -0.054 0.000 0.848 289 N CB 0.325 38.772 38.487 -0.067 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.181 114.342 114.554 -0.052 0.000 2.887 290 T HA 0.407 4.758 4.350 0.000 0.000 0.288 290 T C -0.208 174.473 174.700 -0.031 0.000 1.021 290 T CA -0.660 61.419 62.100 -0.035 0.000 1.000 290 T CB 2.217 71.063 68.868 -0.038 0.000 1.034 290 T HN -0.128 nan 8.240 nan 0.000 0.467 291 S N 1.315 117.007 115.700 -0.014 0.000 2.585 291 S HA 0.502 4.972 4.470 0.000 0.000 0.273 291 S C 0.042 174.646 174.600 0.006 0.000 1.339 291 S CA -0.681 57.517 58.200 -0.004 0.000 1.028 291 S CB 0.449 63.648 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.935 121.865 119.914 0.027 0.000 3.001 292 V HA 0.496 4.616 4.120 0.000 0.000 0.314 292 V C -0.398 175.709 176.094 0.022 0.000 1.099 292 V CA -0.942 61.395 62.300 0.061 0.000 0.989 292 V CB 2.054 33.991 31.823 0.190 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.946 122.150 120.200 0.007 0.000 2.207 293 E HA 0.686 5.036 4.350 0.000 0.000 0.270 293 E C -1.038 175.522 176.600 -0.066 0.000 0.927 293 E CA -0.596 55.785 56.400 -0.032 0.000 0.799 293 E CB 3.010 32.695 29.700 -0.024 0.000 1.172 293 E HN 0.646 nan 8.360 nan 0.000 0.404 294 I N 2.589 123.099 120.570 -0.099 0.000 2.517 294 I HA 0.297 4.467 4.170 0.000 0.000 0.280 294 I C -1.717 174.336 176.117 -0.106 0.000 1.061 294 I CA -0.725 60.497 61.300 -0.130 0.000 1.091 294 I CB 0.692 38.565 38.000 -0.213 0.000 1.205 294 I HN 0.413 nan 8.210 nan 0.000 0.459 295 N N 6.747 125.415 118.700 -0.055 0.000 2.426 295 N HA 0.555 5.295 4.740 0.000 0.000 0.275 295 N C -1.264 174.258 175.510 0.020 0.000 1.019 295 N CA -0.253 52.783 53.050 -0.023 0.000 0.941 295 N CB 1.500 39.989 38.487 0.004 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.331 118.935 118.600 0.006 0.000 2.994 296 c HA 0.855 5.425 4.570 0.000 0.000 0.304 296 c C -0.152 173.974 174.090 0.058 0.000 1.273 296 c CA -0.733 55.634 56.329 0.064 0.000 1.537 296 c CB 1.594 44.117 42.510 0.022 0.000 2.001 296 c HN 0.850 nan 8.230 nan 0.000 0.471 297 T N -1.646 112.989 114.554 0.135 0.000 2.883 297 T HA 0.541 4.891 4.350 0.000 0.000 0.301 297 T C 0.901 175.784 174.700 0.305 0.000 1.158 297 T CA 0.134 62.316 62.100 0.137 0.000 1.007 297 T CB 1.442 70.312 68.868 0.003 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.175 109.134 108.800 0.265 0.000 2.470 298 G HA2 0.262 4.222 3.960 0.000 0.000 0.220 298 G HA3 0.262 4.222 3.960 0.000 0.000 0.220 298 G C 0.803 175.650 174.900 -0.088 0.000 1.121 298 G CA 0.443 45.597 45.100 0.091 0.000 0.766 298 G HN 1.195 nan 8.290 nan 0.000 0.553 330 H N -1.900 117.267 119.070 0.162 0.000 2.946 330 H HA 0.822 5.378 4.556 0.000 0.000 0.365 330 H C -1.227 174.209 175.328 0.179 0.000 1.197 330 H CA -1.420 54.718 56.048 0.150 0.000 1.131 330 H CB 1.394 31.209 29.762 0.089 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.247 121.039 118.600 0.321 0.000 2.446 331 c HA 0.516 5.086 4.570 0.000 0.000 0.329 331 c C -0.658 173.496 174.090 0.107 0.000 1.166 331 c CA -0.796 55.656 56.329 0.205 0.000 1.341 331 c CB -0.252 42.367 42.510 0.183 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.879 121.619 118.700 0.067 0.000 2.321 332 N HA 0.782 5.522 4.740 0.000 0.000 0.299 332 N C -0.989 174.494 175.510 -0.045 0.000 1.048 332 N CA -0.634 52.413 53.050 -0.005 0.000 0.836 332 N CB 1.414 39.893 38.487 -0.014 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.768 121.286 120.570 -0.086 0.000 2.582 333 I HA 0.463 4.633 4.170 0.000 0.000 0.292 333 I C -0.916 175.166 176.117 -0.058 0.000 1.066 333 I CA -0.755 60.485 61.300 -0.101 0.000 1.053 333 I CB 2.115 39.982 38.000 -0.221 0.000 1.241 333 I HN 0.605 nan 8.210 nan 0.000 0.421 334 S N 6.658 122.350 115.700 -0.013 0.000 2.575 334 S HA 0.010 4.480 4.470 0.000 0.000 0.295 334 S C 1.151 175.780 174.600 0.048 0.000 1.267 334 S CA -0.095 58.115 58.200 0.017 0.000 1.074 334 S CB 0.653 63.870 63.200 0.029 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.910 123.433 120.500 0.038 0.000 2.081 335 R HA -0.147 4.193 4.340 0.000 0.000 0.235 335 R C 2.145 178.504 176.300 0.098 0.000 1.131 335 R CA 1.557 57.695 56.100 0.062 0.000 0.960 335 R CB -0.509 29.812 30.300 0.035 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.170 124.033 122.820 0.072 0.000 1.872 336 A HA -0.098 4.222 4.320 0.000 0.000 0.214 336 A C 2.012 179.640 177.584 0.072 0.000 1.187 336 A CA 1.333 53.412 52.037 0.069 0.000 0.614 336 A CB -0.340 18.687 19.000 0.045 0.000 0.826 336 A HN 0.318 nan 8.150 nan 0.000 0.442 337 K N -1.902 118.541 120.400 0.071 0.000 2.044 337 K HA -0.242 4.078 4.320 0.000 0.000 0.210 337 K C 1.799 178.444 176.600 0.074 0.000 1.049 337 K CA 1.881 58.204 56.287 0.060 0.000 0.927 337 K CB -0.269 32.272 32.500 0.068 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.663 122.927 121.300 -0.060 0.000 2.476 338 W HA -0.001 4.659 4.660 0.000 0.000 0.281 338 W C 1.831 178.313 176.519 -0.063 0.000 1.230 338 W CA 0.787 58.076 57.345 -0.092 0.000 1.287 338 W CB -0.130 29.252 29.460 -0.130 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.223 119.016 118.700 0.154 0.000 2.309 339 N HA -0.209 4.531 4.740 0.000 0.000 0.182 339 N C 1.630 177.174 175.510 0.057 0.000 1.018 339 N CA 0.999 54.163 53.050 0.190 0.000 0.876 339 N CB -0.525 38.113 38.487 0.251 0.000 0.972 339 N HN 0.287 nan 8.380 nan 0.000 0.434 340 N N 0.605 119.282 118.700 -0.039 0.000 2.106 340 N HA -0.135 4.605 4.740 0.000 0.000 0.188 340 N C 1.656 177.002 175.510 -0.274 0.000 1.029 340 N CA 1.906 54.893 53.050 -0.106 0.000 0.848 340 N CB -0.174 38.273 38.487 -0.066 0.000 1.007 340 N HN 0.314 nan 8.380 nan 0.000 0.423 341 T N -0.486 113.842 114.554 -0.377 0.000 2.881 341 T HA -0.055 4.295 4.350 0.000 0.000 0.270 341 T C 2.260 176.572 174.700 -0.645 0.000 1.068 341 T CA 0.656 62.458 62.100 -0.496 0.000 1.131 341 T CB -0.402 68.100 68.868 -0.611 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.192 121.956 121.223 -0.766 0.000 2.027 342 L HA -0.023 4.317 4.340 0.000 0.000 0.206 342 L C 2.915 179.185 176.870 -0.999 0.000 1.074 342 L CA 1.931 56.255 54.840 -0.861 0.000 0.745 342 L CB -0.426 41.270 42.059 -0.605 0.000 0.898 342 L HN 0.443 nan 8.230 nan 0.000 0.433 343 K N -0.495 119.207 120.400 -1.162 0.000 2.288 343 K HA -0.160 4.160 4.320 0.000 0.000 0.201 343 K C 1.842 178.112 176.600 -0.550 0.000 1.048 343 K CA 1.019 56.681 56.287 -1.042 0.000 0.956 343 K CB -0.153 32.000 32.500 -0.579 0.000 0.746 343 K HN 0.364 nan 8.250 nan 0.000 0.461 344 Q N 0.962 120.490 119.800 -0.454 0.000 2.020 344 Q HA -0.003 4.338 4.340 0.000 0.000 0.198 344 Q C 2.214 177.996 176.000 -0.364 0.000 0.974 344 Q CA 1.513 57.112 55.803 -0.340 0.000 0.829 344 Q CB -0.163 28.406 28.738 -0.282 0.000 0.894 344 Q HN 0.356 nan 8.270 nan 0.000 0.433 345 I N 0.876 121.219 120.570 -0.377 0.000 2.361 345 I HA -0.251 3.919 4.170 0.000 0.000 0.251 345 I C 2.330 178.246 176.117 -0.335 0.000 1.133 345 I CA 0.862 61.974 61.300 -0.312 0.000 1.413 345 I CB -0.375 37.468 38.000 -0.261 0.000 1.073 345 I HN 0.151 nan 8.210 nan 0.000 0.424 346 A N -0.125 122.457 122.820 -0.398 0.000 2.015 346 A HA -0.105 4.215 4.320 0.000 0.000 0.219 346 A C 2.119 179.479 177.584 -0.373 0.000 1.163 346 A CA 1.249 53.017 52.037 -0.448 0.000 0.646 346 A CB -0.467 18.156 19.000 -0.629 0.000 0.806 346 A HN 0.352 nan 8.150 nan 0.000 0.448 347 S N -0.032 115.434 115.700 -0.389 0.000 2.942 347 S HA 0.112 4.582 4.470 0.000 0.000 0.244 347 S C 0.776 174.971 174.600 -0.675 0.000 1.011 347 S CA 0.878 58.827 58.200 -0.418 0.000 1.102 347 S CB -0.457 62.514 63.200 -0.380 0.000 0.812 347 S HN 0.823 nan 8.310 nan 0.000 0.486 348 K N -0.891 119.191 120.400 -0.530 0.000 2.430 348 K HA 0.132 4.452 4.320 0.000 0.000 0.158 348 K C -0.318 176.107 176.600 -0.292 0.000 1.655 348 K CA -0.287 55.684 56.287 -0.526 0.000 1.051 348 K CB -0.699 31.385 32.500 -0.693 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.319 123.354 121.223 -0.312 0.000 2.499 349 L HA 0.142 4.482 4.340 0.000 0.000 0.281 349 L C 1.941 178.808 176.870 -0.004 0.000 1.234 349 L CA -0.194 54.452 54.840 -0.323 0.000 0.839 349 L CB 0.254 41.796 42.059 -0.861 0.000 1.104 349 L HN 0.281 nan 8.230 nan 0.000 0.500 350 R N 1.472 122.099 120.500 0.212 0.000 2.586 350 R HA -0.387 3.953 4.340 0.000 0.000 0.190 350 R C 1.729 178.093 176.300 0.107 0.000 0.775 350 R CA 2.774 59.047 56.100 0.288 0.000 0.624 350 R CB -0.924 29.622 30.300 0.410 0.000 0.780 350 R HN 0.845 nan 8.270 nan 0.000 0.363 351 E N 0.066 120.326 120.200 0.102 0.000 2.253 351 E HA -0.218 4.132 4.350 0.000 0.000 0.202 351 E C -0.277 176.316 176.600 -0.012 0.000 1.014 351 E CA 1.449 57.876 56.400 0.045 0.000 0.823 351 E CB 0.088 29.820 29.700 0.053 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.133 117.631 119.800 -0.060 0.000 2.199 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.282 352 Q C -0.590 175.432 176.000 0.038 0.000 1.163 352 Q CA 0.819 56.536 55.803 -0.143 0.000 0.581 352 Q CB -2.161 26.445 28.738 -0.220 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.414 118.449 119.950 -0.144 0.000 3.084 353 F HA -0.246 4.281 4.527 0.000 0.000 0.286 353 F C 0.980 176.737 175.800 -0.072 0.000 0.855 353 F CA 1.513 59.450 58.000 -0.105 0.000 1.091 353 F CB -0.880 38.059 39.000 -0.102 0.000 1.177 353 F HN 0.558 nan 8.300 nan 0.000 0.542 354 G N 1.693 110.564 108.800 0.118 0.000 2.257 354 G HA2 -0.126 3.834 3.960 0.000 0.000 0.235 354 G HA3 -0.126 3.834 3.960 0.000 0.000 0.235 354 G C 1.014 175.983 174.900 0.115 0.000 1.225 354 G CA 0.187 45.342 45.100 0.091 0.000 0.878 354 G HN 0.714 nan 8.290 nan 0.000 0.505 355 N N 1.112 119.869 118.700 0.095 0.000 2.137 355 N HA -0.139 4.601 4.740 0.000 0.000 0.190 355 N C 0.592 176.150 175.510 0.080 0.000 1.017 355 N CA 1.184 54.287 53.050 0.088 0.000 0.859 355 N CB 0.013 38.532 38.487 0.053 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.922 117.821 118.700 0.072 0.000 4.851 356 N HA 0.067 4.807 4.740 0.000 0.000 0.190 356 N C -2.025 173.540 175.510 0.091 0.000 1.101 356 N CA -0.287 52.812 53.050 0.082 0.000 0.958 356 N CB 1.111 39.648 38.487 0.082 0.000 1.570 356 N HN 0.236 nan 8.380 nan 0.000 0.601 357 K N -1.483 118.993 120.400 0.127 0.000 3.073 357 K HA 0.347 4.667 4.320 0.000 0.000 0.300 357 K C -1.537 175.176 176.600 0.189 0.000 1.082 357 K CA -0.755 55.619 56.287 0.145 0.000 0.803 357 K CB -0.095 32.461 32.500 0.093 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.459 116.108 114.554 0.159 0.000 2.761 358 T HA 0.408 4.758 4.350 0.000 0.000 0.296 358 T C -0.288 174.370 174.700 -0.069 0.000 0.934 358 T CA -0.305 61.787 62.100 -0.013 0.000 1.091 358 T CB -0.039 68.806 68.868 -0.039 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.224 124.720 120.570 -0.124 0.000 2.339 359 I HA 0.411 4.581 4.170 0.000 0.000 0.290 359 I C -0.165 175.874 176.117 -0.129 0.000 0.994 359 I CA -0.384 60.871 61.300 -0.076 0.000 1.191 359 I CB 0.936 38.834 38.000 -0.171 0.000 1.343 359 I HN 0.569 nan 8.210 nan 0.000 0.458 360 I N 6.193 126.709 120.570 -0.090 0.000 2.433 360 I HA 0.369 4.539 4.170 0.000 0.000 0.292 360 I C -1.058 175.063 176.117 0.007 0.000 1.001 360 I CA -0.620 60.648 61.300 -0.054 0.000 1.119 360 I CB 1.396 39.376 38.000 -0.033 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.733 125.872 119.950 0.316 0.000 2.361 361 F HA 0.510 5.037 4.527 0.000 0.000 0.364 361 F C 0.373 176.339 175.800 0.278 0.000 1.117 361 F CA -0.605 57.612 58.000 0.362 0.000 1.071 361 F CB 0.991 40.263 39.000 0.453 0.000 1.188 361 F HN 0.295 nan 8.300 nan 0.000 0.464 362 K N 1.272 121.922 120.400 0.418 0.000 2.312 362 K HA 0.494 4.814 4.320 0.000 0.000 0.236 362 K C -0.401 176.378 176.600 0.298 0.000 1.079 362 K CA -1.065 55.389 56.287 0.279 0.000 0.900 362 K CB 1.901 34.495 32.500 0.158 0.000 1.297 362 K HN 0.445 nan 8.250 nan 0.000 0.498 363 Q N 0.232 120.159 119.800 0.211 0.000 2.385 363 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 363 Q C -0.631 175.421 176.000 0.087 0.000 1.050 363 Q CA -0.431 55.476 55.803 0.174 0.000 0.903 363 Q CB 2.003 30.863 28.738 0.204 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.208 115.523 115.700 0.052 0.000 2.573 364 S HA -0.044 4.426 4.470 0.000 0.000 0.297 364 S C 0.973 175.597 174.600 0.039 0.000 1.280 364 S CA 0.184 58.402 58.200 0.030 0.000 1.061 364 S CB 0.323 63.540 63.200 0.029 0.000 0.812 364 S HN 0.590 nan 8.310 nan 0.000 0.500 365 S N 3.050 118.765 115.700 0.026 0.000 2.387 365 S HA 0.322 4.792 4.470 0.000 0.000 0.226 365 S C 0.958 175.573 174.600 0.025 0.000 1.026 365 S CA 0.562 58.776 58.200 0.023 0.000 0.972 365 S CB -0.305 62.902 63.200 0.011 0.000 0.814 365 S HN 1.157 nan 8.310 nan 0.000 0.477 366 G N -1.401 107.415 108.800 0.026 0.000 2.341 366 G HA2 0.513 4.473 3.960 0.000 0.000 0.293 366 G HA3 0.513 4.473 3.960 0.000 0.000 0.293 366 G C -0.480 174.438 174.900 0.029 0.000 1.298 366 G CA -0.053 45.065 45.100 0.029 0.000 0.868 366 G HN 1.003 nan 8.290 nan 0.000 0.540 367 G N -0.885 107.934 108.800 0.031 0.000 2.373 367 G HA2 0.419 4.379 3.960 0.000 0.000 0.634 367 G HA3 0.419 4.379 3.960 0.000 0.000 0.634 367 G C -0.686 174.241 174.900 0.046 0.000 1.267 367 G CA 0.261 45.381 45.100 0.033 0.000 1.008 367 G HN 1.249 nan 8.290 nan 0.000 0.497 368 D N 1.063 121.494 120.400 0.051 0.000 2.515 368 D HA 0.257 4.897 4.640 0.000 0.000 0.230 368 D C -0.972 175.394 176.300 0.110 0.000 1.181 368 D CA 0.178 54.221 54.000 0.072 0.000 0.875 368 D CB 0.637 41.484 40.800 0.079 0.000 1.213 368 D HN 0.141 nan 8.370 nan 0.000 0.478 369 P HA -0.121 nan 4.420 nan 0.000 0.216 369 P C 0.723 178.243 177.300 0.366 0.000 1.153 369 P CA 1.165 64.407 63.100 0.238 0.000 0.848 369 P CB 0.229 32.013 31.700 0.139 0.000 0.787 370 E N -1.069 119.343 120.200 0.354 0.000 2.204 370 E HA -0.132 4.218 4.350 0.000 0.000 0.195 370 E C 1.752 178.400 176.600 0.080 0.000 0.990 370 E CA 0.882 57.374 56.400 0.154 0.000 0.821 370 E CB -0.731 29.056 29.700 0.145 0.000 0.750 370 E HN 0.215 nan 8.360 nan 0.000 0.477 371 I N -0.414 120.214 120.570 0.098 0.000 2.494 371 I HA -0.080 4.090 4.170 0.000 0.000 0.250 371 I C 1.902 178.057 176.117 0.063 0.000 1.112 371 I CA 0.589 61.926 61.300 0.062 0.000 1.438 371 I CB -0.653 37.378 38.000 0.051 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.718 120.685 119.914 0.088 0.000 2.970 372 V HA -0.064 4.056 4.120 0.000 0.000 0.260 372 V C 1.044 177.210 176.094 0.119 0.000 1.100 372 V CA 1.327 63.681 62.300 0.090 0.000 1.122 372 V CB -1.104 30.774 31.823 0.092 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.393 111.248 114.554 0.145 0.000 2.906 373 T HA 0.418 4.768 4.350 0.000 0.000 0.295 373 T C -0.473 174.329 174.700 0.170 0.000 1.075 373 T CA -0.608 61.599 62.100 0.178 0.000 1.005 373 T CB 1.638 70.639 68.868 0.222 0.000 1.136 373 T HN 0.206 nan 8.240 nan 0.000 0.498 374 H N 1.634 120.793 119.070 0.149 0.000 3.356 374 H HA 0.449 5.005 4.556 0.000 0.000 0.260 374 H C -0.259 175.215 175.328 0.244 0.000 1.570 374 H CA -0.163 55.995 56.048 0.184 0.000 1.547 374 H CB -0.929 28.955 29.762 0.202 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.213 120.811 115.700 -0.170 0.000 2.562 375 S HA 0.517 4.987 4.470 0.000 0.000 0.275 375 S C -0.758 173.703 174.600 -0.232 0.000 1.281 375 S CA -0.329 57.604 58.200 -0.445 0.000 1.045 375 S CB 0.331 63.123 63.200 -0.679 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.677 119.080 119.950 -0.322 0.000 2.773 376 F HA 0.502 5.029 4.527 0.000 0.000 0.314 376 F C -1.100 174.619 175.800 -0.136 0.000 1.160 376 F CA -1.213 56.660 58.000 -0.212 0.000 0.920 376 F CB 1.104 39.905 39.000 -0.332 0.000 1.323 376 F HN 0.411 nan 8.300 nan 0.000 0.457 377 N N 1.486 120.197 118.700 0.017 0.000 2.527 377 N HA 0.286 5.026 4.740 0.000 0.000 0.236 377 N C -1.621 173.860 175.510 -0.047 0.000 0.999 377 N CA -0.096 52.800 53.050 -0.257 0.000 0.935 377 N CB 1.311 39.568 38.487 -0.384 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 c N 3.055 121.591 118.600 -0.108 0.000 2.273 378 c HA 0.579 5.149 4.570 0.000 0.000 0.328 378 c C 1.540 175.608 174.090 -0.036 0.000 1.275 378 c CA 0.446 56.700 56.329 -0.125 0.000 1.704 378 c CB -1.044 41.091 42.510 -0.626 0.000 2.326 378 c HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.336 113.113 108.800 -0.038 0.000 2.321 379 G HA2 0.133 4.093 3.960 0.000 0.000 0.287 379 G HA3 0.133 4.093 3.960 0.000 0.000 0.287 379 G C 1.272 176.166 174.900 -0.010 0.000 1.018 379 G CA 1.278 46.371 45.100 -0.011 0.000 0.855 379 G HN 2.705 nan 8.290 nan 0.000 0.507 380 G N -1.710 107.055 108.800 -0.059 0.000 2.336 380 G HA2 -0.252 3.709 3.960 0.000 0.000 0.233 380 G HA3 -0.252 3.709 3.960 0.000 0.000 0.233 380 G C 0.343 175.118 174.900 -0.209 0.000 1.053 380 G CA 0.788 45.821 45.100 -0.111 0.000 0.625 380 G HN 0.942 nan 8.290 nan 0.000 0.511 381 E N 0.075 120.228 120.200 -0.079 0.000 2.349 381 E HA 0.566 4.916 4.350 0.000 0.000 0.262 381 E C -0.618 175.914 176.600 -0.114 0.000 1.088 381 E CA -0.485 55.904 56.400 -0.020 0.000 0.899 381 E CB 0.495 30.266 29.700 0.118 0.000 1.044 381 E HN 0.210 nan 8.360 nan 0.000 0.420 382 F N 1.481 121.439 119.950 0.013 0.000 2.361 382 F HA 0.256 4.783 4.527 0.000 0.000 0.364 382 F C -0.032 175.763 175.800 -0.008 0.000 1.120 382 F CA -0.506 57.503 58.000 0.016 0.000 1.102 382 F CB 0.364 39.408 39.000 0.073 0.000 1.183 382 F HN 0.210 nan 8.300 nan 0.000 0.476 383 F N 2.809 122.491 119.950 -0.447 0.000 2.399 383 F HA 0.381 4.908 4.527 0.000 0.000 0.334 383 F C -0.602 174.887 175.800 -0.519 0.000 1.097 383 F CA -1.101 56.575 58.000 -0.540 0.000 1.076 383 F CB 0.830 39.128 39.000 -1.170 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.735 121.987 120.300 -0.079 0.000 2.646 384 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 384 Y C -0.401 175.549 175.900 0.083 0.000 1.004 384 Y CA -0.951 57.151 58.100 0.004 0.000 1.301 384 Y CB 1.175 39.636 38.460 0.003 0.000 1.093 384 Y HN 0.450 nan 8.280 nan 0.000 0.530 385 c N 3.592 122.337 118.600 0.240 0.000 2.394 385 c HA 0.223 4.793 4.570 0.000 0.000 0.362 385 c C 0.650 174.890 174.090 0.251 0.000 1.268 385 c CA -0.789 55.719 56.329 0.300 0.000 1.828 385 c CB -0.930 41.852 42.510 0.454 0.000 2.442 385 c HN 0.758 nan 8.230 nan 0.000 0.549 386 N N 2.240 121.057 118.700 0.195 0.000 2.431 386 N HA 0.012 4.752 4.740 0.000 0.000 0.265 386 N C 0.746 176.341 175.510 0.143 0.000 1.184 386 N CA 0.281 53.427 53.050 0.159 0.000 0.943 386 N CB 0.796 39.357 38.487 0.123 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.195 116.997 115.700 0.169 0.000 2.575 387 S HA 0.052 4.523 4.470 0.000 0.000 0.237 387 S C 1.124 175.822 174.600 0.163 0.000 0.975 387 S CA -0.403 57.886 58.200 0.149 0.000 0.960 387 S CB -0.266 63.095 63.200 0.269 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.944 117.584 114.554 0.144 0.000 2.760 388 T HA -0.199 4.151 4.350 0.000 0.000 0.269 388 T C 1.618 176.376 174.700 0.096 0.000 1.047 388 T CA 1.847 64.035 62.100 0.145 0.000 1.139 388 T CB -0.362 68.570 68.868 0.105 0.000 0.855 388 T HN 0.611 nan 8.240 nan 0.000 0.471 389 Q N -0.166 119.644 119.800 0.016 0.000 2.436 389 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 389 Q C 1.984 177.896 176.000 -0.147 0.000 0.965 389 Q CA 0.558 56.337 55.803 -0.041 0.000 0.910 389 Q CB -0.100 28.604 28.738 -0.056 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.324 119.700 121.223 -0.331 0.000 2.357 390 L HA 0.109 4.449 4.340 0.000 0.000 0.211 390 L C 0.090 176.595 176.870 -0.609 0.000 1.075 390 L CA 0.237 54.591 54.840 -0.810 0.000 0.830 390 L CB 0.425 41.504 42.059 -1.633 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.203 120.229 119.950 0.127 0.000 2.389 391 F HA 0.340 4.867 4.527 0.000 0.000 0.327 391 F C -0.134 175.803 175.800 0.228 0.000 1.204 391 F CA -0.655 57.474 58.000 0.215 0.000 1.209 391 F CB 0.188 39.302 39.000 0.189 0.000 1.460 391 F HN -0.102 nan 8.300 nan 0.000 0.537 392 N N 1.508 120.405 118.700 0.329 0.000 2.976 392 N HA 0.369 5.109 4.740 0.000 0.000 0.220 392 N C -1.345 174.278 175.510 0.188 0.000 1.428 392 N CA -0.021 53.173 53.050 0.239 0.000 0.748 392 N CB 0.707 39.286 38.487 0.154 0.000 1.484 392 N HN 0.318 nan 8.380 nan 0.000 0.578 393 S N -0.269 115.571 115.700 0.234 0.000 2.636 393 S HA 0.703 5.173 4.470 0.000 0.000 0.268 393 S C -1.242 173.341 174.600 -0.028 0.000 1.159 393 S CA -0.774 57.459 58.200 0.055 0.000 0.815 393 S CB 1.853 65.099 63.200 0.077 0.000 1.130 393 S HN 0.088 nan 8.310 nan 0.000 0.471 394 T N 1.030 115.353 114.554 -0.385 0.000 2.912 394 T HA 0.746 5.096 4.350 0.000 0.000 0.299 394 T C -1.622 172.644 174.700 -0.725 0.000 1.052 394 T CA -0.440 61.421 62.100 -0.398 0.000 0.996 394 T CB 0.803 69.487 68.868 -0.306 0.000 1.070 394 T HN 0.710 nan 8.240 nan 0.000 0.465 395 W N 0.709 121.772 121.300 -0.395 0.000 3.018 395 W HA 0.804 5.464 4.660 0.000 0.000 0.382 395 W C -1.374 174.727 176.519 -0.697 0.000 1.161 395 W CA -0.951 56.182 57.345 -0.352 0.000 1.144 395 W CB 0.806 30.179 29.460 -0.145 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 411 S N 2.014 117.715 115.700 0.002 0.000 2.327 411 S HA 0.351 4.821 4.470 0.000 0.000 0.203 411 S C -1.149 173.450 174.600 -0.002 0.000 1.326 411 S CA -0.453 57.747 58.200 0.001 0.000 1.248 411 S CB -0.224 62.975 63.200 -0.002 0.000 1.199 411 S HN 0.334 nan 8.310 nan 0.000 0.422 412 D N 3.480 123.880 120.400 0.001 0.000 2.346 412 D HA 0.135 4.775 4.640 0.000 0.000 0.260 412 D C 0.303 176.601 176.300 -0.003 0.000 1.252 412 D CA 0.559 54.559 54.000 -0.001 0.000 0.895 412 D CB 1.168 41.971 40.800 0.005 0.000 1.097 412 D HN 0.512 nan 8.370 nan 0.000 0.489 413 T N -0.322 114.224 114.554 -0.014 0.000 2.855 413 T HA 0.489 4.839 4.350 0.000 0.000 0.281 413 T C 0.599 175.280 174.700 -0.033 0.000 1.007 413 T CA -0.876 61.211 62.100 -0.022 0.000 1.009 413 T CB 1.485 70.337 68.868 -0.028 0.000 0.983 413 T HN 0.180 nan 8.240 nan 0.000 0.455 414 I N 3.083 123.626 120.570 -0.045 0.000 2.329 414 I HA 0.123 4.293 4.170 0.000 0.000 0.295 414 I C 0.472 176.547 176.117 -0.069 0.000 1.109 414 I CA -0.234 61.025 61.300 -0.067 0.000 1.297 414 I CB 0.171 38.100 38.000 -0.118 0.000 1.433 414 I HN 0.684 nan 8.210 nan 0.000 0.509 415 T N 7.569 122.093 114.554 -0.049 0.000 2.749 415 T HA 0.363 4.713 4.350 0.000 0.000 0.295 415 T C -0.184 174.514 174.700 -0.004 0.000 0.936 415 T CA -0.272 61.808 62.100 -0.033 0.000 1.060 415 T CB 0.660 69.495 68.868 -0.054 0.000 0.904 415 T HN 0.117 nan 8.240 nan 0.000 0.500 416 L N 7.158 128.401 121.223 0.034 0.000 2.313 416 L HA 0.470 4.810 4.340 0.000 0.000 0.283 416 L C -2.257 174.693 176.870 0.134 0.000 1.013 416 L CA -2.610 52.267 54.840 0.062 0.000 0.816 416 L CB 1.408 43.497 42.059 0.051 0.000 1.236 416 L HN 0.362 nan 8.230 nan 0.000 0.419 417 P HA 0.196 nan 4.420 nan 0.000 0.271 417 P C -0.803 176.593 177.300 0.160 0.000 1.216 417 P CA -0.270 62.911 63.100 0.135 0.000 0.771 417 P CB 0.865 32.623 31.700 0.097 0.000 0.864 418 c N 3.689 122.386 118.600 0.161 0.000 2.994 418 c HA 0.730 5.300 4.570 0.000 0.000 0.304 418 c C -0.663 173.463 174.090 0.059 0.000 1.273 418 c CA -0.342 56.091 56.329 0.173 0.000 1.537 418 c CB 1.645 44.330 42.510 0.291 0.000 2.001 418 c HN 0.620 nan 8.230 nan 0.000 0.471 419 R N 2.737 123.251 120.500 0.023 0.000 2.604 419 R HA 0.663 5.003 4.340 0.000 0.000 0.281 419 R C -1.733 174.478 176.300 -0.148 0.000 1.020 419 R CA -0.511 55.547 56.100 -0.071 0.000 0.899 419 R CB 1.130 31.417 30.300 -0.022 0.000 1.205 419 R HN 0.752 nan 8.270 nan 0.000 0.450 420 I N 4.538 124.946 120.570 -0.270 0.000 2.297 420 I HA 0.294 4.464 4.170 0.000 0.000 0.291 420 I C -0.013 176.040 176.117 -0.106 0.000 1.033 420 I CA -0.447 60.689 61.300 -0.274 0.000 1.253 420 I CB 1.292 39.052 38.000 -0.400 0.000 1.396 420 I HN 0.344 nan 8.210 nan 0.000 0.476 421 K N 4.969 125.359 120.400 -0.017 0.000 2.118 421 K HA 0.418 4.739 4.320 0.000 0.000 0.254 421 K C -0.020 176.586 176.600 0.011 0.000 0.961 421 K CA -0.648 55.579 56.287 -0.100 0.000 0.876 421 K CB 1.953 34.220 32.500 -0.388 0.000 1.077 421 K HN 0.432 nan 8.250 nan 0.000 0.440 422 Q N 0.387 120.181 119.800 -0.010 0.000 2.423 422 Q HA 0.202 4.542 4.340 0.000 0.000 0.231 422 Q C -0.013 176.018 176.000 0.052 0.000 0.894 422 Q CA 0.484 56.326 55.803 0.065 0.000 0.938 422 Q CB 0.664 29.436 28.738 0.056 0.000 1.079 422 Q HN 0.414 nan 8.270 nan 0.000 0.552 423 I N 3.078 123.631 120.570 -0.027 0.000 2.304 423 I HA 0.309 4.479 4.170 0.000 0.000 0.291 423 I C -0.053 176.020 176.117 -0.073 0.000 1.018 423 I CA -0.460 60.814 61.300 -0.043 0.000 1.260 423 I CB -0.047 37.917 38.000 -0.059 0.000 1.390 423 I HN 0.169 nan 8.210 nan 0.000 0.475 424 I N 3.633 124.172 120.570 -0.051 0.000 2.785 424 I HA 0.569 4.739 4.170 0.000 0.000 0.302 424 I C -0.292 175.823 176.117 -0.004 0.000 1.069 424 I CA -0.959 60.320 61.300 -0.035 0.000 1.045 424 I CB 2.110 40.042 38.000 -0.112 0.000 1.236 424 I HN 0.257 nan 8.210 nan 0.000 0.429 425 N N 4.783 123.507 118.700 0.040 0.000 2.488 425 N HA 0.395 5.135 4.740 0.000 0.000 0.274 425 N C -0.611 174.931 175.510 0.052 0.000 1.111 425 N CA -0.234 52.837 53.050 0.036 0.000 0.974 425 N CB 1.468 39.989 38.487 0.056 0.000 1.089 425 N HN 0.607 nan 8.380 nan 0.000 0.465 426 M N 1.512 121.117 119.600 0.008 0.000 2.240 426 M HA 0.099 4.579 4.480 0.000 0.000 0.333 426 M C 1.506 177.809 176.300 0.005 0.000 1.110 426 M CA -0.080 55.200 55.300 -0.033 0.000 1.173 426 M CB 0.984 33.504 32.600 -0.134 0.000 1.458 426 M HN 0.695 nan 8.290 nan 0.000 0.458 427 W N 0.692 121.962 121.300 -0.050 0.000 2.872 427 W HA 0.091 4.752 4.660 0.000 0.000 0.266 427 W C 0.903 177.385 176.519 -0.060 0.000 1.276 427 W CA 0.066 57.372 57.345 -0.064 0.000 1.471 427 W CB -0.453 28.936 29.460 -0.118 0.000 1.071 427 W HN 0.631 nan 8.180 nan 0.000 0.619 428 Q N 2.132 121.298 119.800 -1.055 0.000 2.020 428 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 428 Q C 0.880 176.650 176.000 -0.382 0.000 0.982 428 Q CA 2.392 57.572 55.803 -1.037 0.000 0.838 428 Q CB -0.130 28.005 28.738 -1.005 0.000 0.899 428 Q HN 0.356 nan 8.270 nan 0.000 0.423 429 K N -1.997 118.245 120.400 -0.263 0.000 2.499 429 K HA 0.412 4.732 4.320 0.000 0.000 0.277 429 K C -1.055 175.495 176.600 -0.083 0.000 1.025 429 K CA -0.818 55.396 56.287 -0.123 0.000 0.900 429 K CB 1.200 33.629 32.500 -0.119 0.000 1.494 429 K HN -0.230 nan 8.250 nan 0.000 0.442 430 V N 1.671 121.559 119.914 -0.044 0.000 2.324 430 V HA 0.290 4.410 4.120 0.000 0.000 0.244 430 V C 0.368 176.439 176.094 -0.039 0.000 1.144 430 V CA 0.927 63.211 62.300 -0.028 0.000 1.158 430 V CB -0.650 31.165 31.823 -0.014 0.000 1.254 430 V HN 0.811 nan 8.190 nan 0.000 0.492 431 G N 3.872 112.645 108.800 -0.046 0.000 2.827 431 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 431 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 431 G C -1.471 173.405 174.900 -0.041 0.000 1.362 431 G CA -0.806 44.264 45.100 -0.050 0.000 0.809 431 G HN 0.434 nan 8.290 nan 0.000 0.522 432 K N -1.148 119.225 120.400 -0.046 0.000 2.426 432 K HA 0.832 5.152 4.320 0.000 0.000 0.251 432 K C -0.860 175.704 176.600 -0.061 0.000 0.941 432 K CA -0.186 56.075 56.287 -0.043 0.000 0.808 432 K CB 2.089 34.565 32.500 -0.041 0.000 1.265 432 K HN 1.169 nan 8.250 nan 0.000 0.432 433 A N 3.017 125.801 122.820 -0.060 0.000 2.587 433 A HA 0.784 5.104 4.320 0.000 0.000 0.293 433 A C -1.663 175.856 177.584 -0.108 0.000 1.087 433 A CA -0.801 51.168 52.037 -0.115 0.000 0.692 433 A CB 1.556 20.491 19.000 -0.109 0.000 1.291 433 A HN 0.729 nan 8.150 nan 0.000 0.407 434 M N 1.636 121.107 119.600 -0.215 0.000 2.263 434 M HA 0.693 5.173 4.480 0.000 0.000 0.295 434 M C -2.200 173.969 176.300 -0.219 0.000 1.028 434 M CA -0.360 54.871 55.300 -0.115 0.000 0.921 434 M CB 1.353 33.903 32.600 -0.084 0.000 1.601 434 M HN 0.733 nan 8.290 nan 0.000 0.440 435 Y N 1.818 122.113 120.300 -0.010 0.000 2.567 435 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 435 Y C 0.543 176.461 175.900 0.030 0.000 1.106 435 Y CA -0.641 57.480 58.100 0.035 0.000 1.157 435 Y CB 1.544 40.070 38.460 0.109 0.000 1.277 435 Y HN 0.790 nan 8.280 nan 0.000 0.490 436 A N 2.051 124.989 122.820 0.197 0.000 2.406 436 A HA 0.461 4.782 4.320 0.000 0.000 0.243 436 A C -2.458 175.192 177.584 0.109 0.000 1.082 436 A CA -1.147 50.957 52.037 0.111 0.000 0.786 436 A CB -0.538 18.514 19.000 0.087 0.000 1.029 436 A HN 0.492 nan 8.150 nan 0.000 0.495 437 P HA 0.329 nan 4.420 nan 0.000 0.274 437 P C -2.449 174.874 177.300 0.039 0.000 1.256 437 P CA -1.037 62.088 63.100 0.042 0.000 0.795 437 P CB -0.213 31.499 31.700 0.019 0.000 1.038 438 P HA 0.102 nan 4.420 nan 0.000 0.270 438 P C 0.320 177.631 177.300 0.018 0.000 1.223 438 P CA 0.257 63.368 63.100 0.019 0.000 0.785 438 P CB 0.210 31.909 31.700 -0.000 0.000 0.923 439 I N -2.829 117.753 120.570 0.021 0.000 4.433 439 I HA 0.228 4.398 4.170 0.000 0.000 0.322 439 I C 0.653 176.779 176.117 0.016 0.000 1.284 439 I CA 0.073 61.384 61.300 0.018 0.000 1.269 439 I CB 0.196 38.208 38.000 0.020 0.000 1.219 439 I HN 0.150 nan 8.210 nan 0.000 0.436 440 S N 1.487 117.199 115.700 0.019 0.000 2.586 440 S HA 0.592 5.062 4.470 0.000 0.000 0.274 440 S C 0.861 175.472 174.600 0.018 0.000 1.281 440 S CA 0.061 58.273 58.200 0.020 0.000 1.035 440 S CB 1.389 64.604 63.200 0.025 0.000 0.962 440 S HN 0.424 nan 8.310 nan 0.000 0.512 441 G N 1.914 110.724 108.800 0.017 0.000 3.575 441 G HA2 0.232 4.192 3.960 0.000 0.000 0.273 441 G HA3 0.232 4.192 3.960 0.000 0.000 0.273 441 G C 0.098 175.010 174.900 0.021 0.000 1.053 441 G CA -0.153 44.956 45.100 0.015 0.000 0.803 441 G HN 0.572 nan 8.290 nan 0.000 0.528 442 Q N 1.155 120.972 119.800 0.028 0.000 3.316 442 Q HA 0.198 4.538 4.340 0.000 0.000 0.295 442 Q C -0.610 175.417 176.000 0.046 0.000 0.805 442 Q CA -0.331 55.492 55.803 0.033 0.000 0.914 442 Q CB 0.688 29.441 28.738 0.025 0.000 1.514 442 Q HN 0.179 nan 8.270 nan 0.000 0.387 443 I N 2.701 123.315 120.570 0.073 0.000 2.436 443 I HA 0.148 4.319 4.170 0.000 0.000 0.289 443 I C 0.551 176.729 176.117 0.102 0.000 1.083 443 I CA 0.374 61.741 61.300 0.112 0.000 1.372 443 I CB 0.058 38.190 38.000 0.220 0.000 1.408 443 I HN 0.218 nan 8.210 nan 0.000 0.516 444 R N 5.075 125.603 120.500 0.047 0.000 2.502 444 R HA 0.708 5.048 4.340 0.000 0.000 0.298 444 R C -1.612 174.672 176.300 -0.026 0.000 1.018 444 R CA -0.578 55.532 56.100 0.017 0.000 0.899 444 R CB 1.006 31.317 30.300 0.018 0.000 1.181 444 R HN 0.422 nan 8.270 nan 0.000 0.444 445 c N 1.296 119.858 118.600 -0.062 0.000 2.614 445 c HA 0.732 5.302 4.570 0.000 0.000 0.320 445 c C -0.232 173.806 174.090 -0.086 0.000 1.200 445 c CA -0.628 55.646 56.329 -0.092 0.000 1.700 445 c CB 2.126 44.546 42.510 -0.150 0.000 2.275 445 c HN 0.895 nan 8.230 nan 0.000 0.492 446 S N 1.670 117.318 115.700 -0.085 0.000 2.652 446 S HA 0.461 4.931 4.470 0.000 0.000 0.252 446 S C -0.594 173.952 174.600 -0.090 0.000 1.219 446 S CA -0.231 57.923 58.200 -0.077 0.000 1.151 446 S CB 1.265 64.435 63.200 -0.049 0.000 1.080 446 S HN 0.739 nan 8.310 nan 0.000 0.481 447 S N 2.552 118.180 115.700 -0.121 0.000 2.621 447 S HA 0.512 4.982 4.470 0.000 0.000 0.302 447 S C -0.393 174.151 174.600 -0.094 0.000 1.093 447 S CA -0.886 57.243 58.200 -0.118 0.000 1.017 447 S CB 0.816 63.912 63.200 -0.173 0.000 1.077 447 S HN 0.610 nan 8.310 nan 0.000 0.517 448 N N 2.149 120.808 118.700 -0.068 0.000 2.469 448 N HA 0.362 5.102 4.740 0.000 0.000 0.253 448 N C -0.745 174.742 175.510 -0.039 0.000 0.970 448 N CA -0.219 52.805 53.050 -0.044 0.000 0.940 448 N CB 0.879 39.351 38.487 -0.025 0.000 1.128 448 N HN 0.530 nan 8.380 nan 0.000 0.503 449 I N 1.648 122.197 120.570 -0.035 0.000 2.598 449 I HA -0.061 4.109 4.170 0.000 0.000 0.284 449 I C 1.334 177.457 176.117 0.009 0.000 1.140 449 I CA 0.662 61.954 61.300 -0.014 0.000 1.420 449 I CB 0.482 38.507 38.000 0.042 0.000 1.387 449 I HN 0.417 nan 8.210 nan 0.000 0.553 450 T N 3.931 118.490 114.554 0.008 0.000 2.975 450 T HA 0.293 4.643 4.350 0.000 0.000 0.257 450 T C 0.499 175.202 174.700 0.005 0.000 1.003 450 T CA 0.201 62.307 62.100 0.010 0.000 0.932 450 T CB 0.689 69.570 68.868 0.022 0.000 1.087 450 T HN 0.890 nan 8.240 nan 0.000 0.512 451 G N 0.192 109.000 108.800 0.014 0.000 2.664 451 G HA2 0.706 4.666 3.960 0.000 0.000 0.303 451 G HA3 0.706 4.666 3.960 0.000 0.000 0.303 451 G C -2.326 172.599 174.900 0.042 0.000 1.243 451 G CA -0.503 44.602 45.100 0.008 0.000 0.826 451 G HN 0.221 nan 8.290 nan 0.000 0.498 452 L N -0.623 120.622 121.223 0.037 0.000 2.612 452 L HA 0.565 4.905 4.340 0.000 0.000 0.256 452 L C -1.700 175.195 176.870 0.041 0.000 0.949 452 L CA -0.731 54.155 54.840 0.077 0.000 0.867 452 L CB 2.340 44.461 42.059 0.103 0.000 1.417 452 L HN 0.463 nan 8.230 nan 0.000 0.414 453 L N 4.419 125.662 121.223 0.033 0.000 2.372 453 L HA 0.552 4.892 4.340 0.000 0.000 0.273 453 L C -0.637 176.236 176.870 0.006 0.000 0.989 453 L CA -0.176 54.675 54.840 0.018 0.000 0.841 453 L CB 1.632 43.689 42.059 -0.003 0.000 1.225 453 L HN 0.455 nan 8.230 nan 0.000 0.414 454 L N 1.621 122.869 121.223 0.042 0.000 2.491 454 L HA 0.796 5.136 4.340 0.000 0.000 0.264 454 L C -0.008 176.909 176.870 0.078 0.000 1.053 454 L CA -0.617 54.264 54.840 0.069 0.000 0.858 454 L CB 2.040 44.205 42.059 0.177 0.000 1.519 454 L HN 0.385 nan 8.230 nan 0.000 0.508 455 T N -0.454 114.176 114.554 0.126 0.000 2.957 455 T HA 0.391 4.741 4.350 0.000 0.000 0.336 455 T C -1.594 173.155 174.700 0.082 0.000 1.462 455 T CA -0.783 61.363 62.100 0.076 0.000 1.073 455 T CB 1.977 70.852 68.868 0.012 0.000 1.319 455 T HN 0.652 nan 8.240 nan 0.000 0.485 456 R N 1.400 121.889 120.500 -0.019 0.000 2.637 456 R HA 0.761 5.101 4.340 0.000 0.000 0.291 456 R C -1.270 174.910 176.300 -0.201 0.000 0.963 456 R CA -0.880 55.078 56.100 -0.238 0.000 0.901 456 R CB 0.901 31.005 30.300 -0.327 0.000 1.160 456 R HN 0.288 nan 8.270 nan 0.000 0.457 457 D N 1.398 121.648 120.400 -0.250 0.000 2.399 457 D HA 0.253 4.893 4.640 0.000 0.000 0.241 457 D C 0.396 176.609 176.300 -0.145 0.000 1.133 457 D CA 0.606 54.511 54.000 -0.157 0.000 0.890 457 D CB 1.387 42.101 40.800 -0.142 0.000 1.201 457 D HN 0.705 nan 8.370 nan 0.000 0.432 458 G N -0.805 107.940 108.800 -0.093 0.000 2.990 458 G HA2 0.490 4.450 3.960 0.000 0.000 0.208 458 G HA3 0.490 4.450 3.960 0.000 0.000 0.208 458 G C 0.678 175.544 174.900 -0.057 0.000 1.334 458 G CA -0.149 44.907 45.100 -0.073 0.000 1.024 458 G HN 0.773 nan 8.290 nan 0.000 0.574 459 G N -0.883 107.892 108.800 -0.041 0.000 2.180 459 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 459 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 459 G C 0.475 175.357 174.900 -0.030 0.000 0.989 459 G CA 1.221 46.303 45.100 -0.031 0.000 0.692 459 G HN 1.122 nan 8.290 nan 0.000 0.526 460 N N -0.698 117.979 118.700 -0.038 0.000 2.547 460 N HA 0.285 5.025 4.740 0.000 0.000 0.285 460 N C 0.255 175.746 175.510 -0.032 0.000 1.600 460 N CA 0.631 53.660 53.050 -0.035 0.000 0.872 460 N CB 0.587 39.046 38.487 -0.047 0.000 1.412 460 N HN 0.225 nan 8.380 nan 0.000 0.489 461 S N 0.719 116.403 115.700 -0.025 0.000 2.563 461 S HA -0.008 4.462 4.470 0.000 0.000 0.294 461 S C 0.759 175.355 174.600 -0.006 0.000 1.279 461 S CA 0.519 58.710 58.200 -0.016 0.000 1.069 461 S CB -0.039 63.155 63.200 -0.010 0.000 0.828 461 S HN 0.581 nan 8.310 nan 0.000 0.497 462 N N 0.849 119.549 118.700 0.001 0.000 2.809 462 N HA -0.245 4.495 4.740 0.000 0.000 0.244 462 N C 0.004 175.520 175.510 0.010 0.000 1.018 462 N CA 1.260 54.316 53.050 0.009 0.000 0.917 462 N CB -1.560 36.933 38.487 0.010 0.000 1.130 462 N HN 0.679 nan 8.380 nan 0.000 0.591 463 N N 1.449 120.151 118.700 0.004 0.000 2.322 463 N HA 0.068 4.808 4.740 0.000 0.000 0.270 463 N C 1.203 176.723 175.510 0.017 0.000 1.286 463 N CA -0.011 53.043 53.050 0.008 0.000 0.948 463 N CB 0.471 38.958 38.487 -0.000 0.000 1.164 463 N HN -0.082 nan 8.380 nan 0.000 0.551 464 E N -0.693 119.523 120.200 0.025 0.000 2.209 464 E HA -0.046 4.304 4.350 0.000 0.000 0.196 464 E C -0.075 176.552 176.600 0.046 0.000 0.993 464 E CA 0.978 57.405 56.400 0.045 0.000 0.819 464 E CB -0.177 29.557 29.700 0.057 0.000 0.745 464 E HN 0.341 nan 8.360 nan 0.000 0.477 465 S N 0.110 115.819 115.700 0.015 0.000 2.599 465 S HA 0.420 4.890 4.470 0.000 0.000 0.294 465 S C -0.639 173.932 174.600 -0.048 0.000 1.094 465 S CA -0.788 57.407 58.200 -0.008 0.000 0.931 465 S CB 2.238 65.425 63.200 -0.023 0.000 1.093 465 S HN -0.088 nan 8.310 nan 0.000 0.488 466 E N 1.684 121.841 120.200 -0.071 0.000 2.265 466 E HA 0.385 4.735 4.350 0.000 0.000 0.262 466 E C -1.298 175.074 176.600 -0.380 0.000 0.889 466 E CA -0.463 55.799 56.400 -0.231 0.000 0.789 466 E CB 1.667 31.285 29.700 -0.137 0.000 1.221 466 E HN 0.366 nan 8.360 nan 0.000 0.414 467 I N 2.703 123.005 120.570 -0.447 0.000 2.396 467 I HA 0.313 4.483 4.170 0.000 0.000 0.292 467 I C -0.311 175.462 176.117 -0.573 0.000 0.999 467 I CA -0.148 60.965 61.300 -0.311 0.000 1.310 467 I CB 0.289 38.202 38.000 -0.144 0.000 1.404 467 I HN 0.275 nan 8.210 nan 0.000 0.496 468 F N 5.071 125.047 119.950 0.043 0.000 2.518 468 F HA 0.644 5.171 4.527 0.000 0.000 0.323 468 F C 0.206 176.136 175.800 0.217 0.000 1.129 468 F CA -0.707 57.370 58.000 0.128 0.000 0.920 468 F CB 1.399 40.511 39.000 0.186 0.000 1.160 468 F HN 0.267 nan 8.300 nan 0.000 0.440 469 R N 2.950 123.587 120.500 0.228 0.000 2.832 469 R HA 0.542 4.882 4.340 0.000 0.000 0.271 469 R C -2.729 173.518 176.300 -0.088 0.000 0.996 469 R CA -2.150 54.001 56.100 0.086 0.000 0.977 469 R CB 1.615 31.936 30.300 0.034 0.000 1.168 469 R HN 0.279 nan 8.270 nan 0.000 0.482 470 P HA 0.074 nan 4.420 nan 0.000 0.270 470 P C -0.539 176.633 177.300 -0.215 0.000 1.223 470 P CA 0.075 62.840 63.100 -0.559 0.000 0.785 470 P CB 1.065 32.170 31.700 -0.992 0.000 0.923 471 G N -1.034 107.682 108.800 -0.139 0.000 3.085 471 G HA2 0.731 4.691 3.960 0.000 0.000 0.264 471 G HA3 0.731 4.691 3.960 0.000 0.000 0.264 471 G C -0.438 174.439 174.900 -0.038 0.000 1.206 471 G CA -0.376 44.687 45.100 -0.061 0.000 0.809 471 G HN 0.823 nan 8.290 nan 0.000 0.592 472 G N -3.272 105.510 108.800 -0.029 0.000 2.371 472 G HA2 0.550 4.510 3.960 0.000 0.000 0.663 472 G HA3 0.550 4.510 3.960 0.000 0.000 0.663 472 G C 0.600 175.481 174.900 -0.032 0.000 1.311 472 G CA 0.957 46.034 45.100 -0.038 0.000 0.985 472 G HN 2.543 nan 8.290 nan 0.000 0.566 473 G N -0.778 107.992 108.800 -0.051 0.000 3.031 473 G HA2 0.010 3.970 3.960 0.000 0.000 0.198 473 G HA3 0.010 3.970 3.960 0.000 0.000 0.198 473 G C 0.091 174.974 174.900 -0.029 0.000 1.242 473 G CA 1.034 46.124 45.100 -0.017 0.000 0.878 473 G HN 1.565 nan 8.290 nan 0.000 0.493 474 D N 1.456 121.815 120.400 -0.069 0.000 2.352 474 D HA 0.486 5.126 4.640 0.000 0.000 0.245 474 D C 1.579 177.721 176.300 -0.263 0.000 1.224 474 D CA -0.434 53.503 54.000 -0.105 0.000 0.879 474 D CB 1.047 41.789 40.800 -0.097 0.000 1.057 474 D HN 0.065 nan 8.370 nan 0.000 0.491 475 M N 3.453 122.876 119.600 -0.295 0.000 2.446 475 M HA -0.031 4.449 4.480 0.000 0.000 0.263 475 M C 1.783 177.343 176.300 -1.232 0.000 1.066 475 M CA 1.012 55.868 55.300 -0.739 0.000 1.087 475 M CB -0.114 32.082 32.600 -0.674 0.000 1.406 475 M HN 0.335 nan 8.290 nan 0.000 0.459 476 R N -0.414 119.578 120.500 -0.846 0.000 2.081 476 R HA -0.134 4.206 4.340 0.000 0.000 0.235 476 R C 1.292 177.303 176.300 -0.481 0.000 1.131 476 R CA 1.397 57.076 56.100 -0.702 0.000 0.960 476 R CB -0.485 29.566 30.300 -0.416 0.000 0.856 476 R HN 0.319 nan 8.270 nan 0.000 0.436 477 D N -0.034 120.147 120.400 -0.365 0.000 2.351 477 D HA -0.093 4.548 4.640 0.000 0.000 0.216 477 D C 1.063 177.208 176.300 -0.258 0.000 0.968 477 D CA 0.870 54.734 54.000 -0.226 0.000 0.899 477 D CB -0.172 40.565 40.800 -0.106 0.000 0.907 477 D HN 0.331 nan 8.370 nan 0.000 0.514 478 N N -1.039 117.388 118.700 -0.455 0.000 2.402 478 N HA -0.016 4.724 4.740 0.000 0.000 0.174 478 N C 1.550 177.077 175.510 0.029 0.000 1.027 478 N CA 0.232 53.075 53.050 -0.346 0.000 0.891 478 N CB 0.156 38.215 38.487 -0.714 0.000 1.016 478 N HN 0.332 nan 8.380 nan 0.000 0.439 479 W N 1.472 122.755 121.300 -0.027 0.000 2.453 479 W HA 0.109 4.769 4.660 0.000 0.000 0.289 479 W C 2.445 178.959 176.519 -0.008 0.000 1.215 479 W CA -0.522 56.827 57.345 0.006 0.000 1.297 479 W CB -0.106 29.360 29.460 0.010 0.000 1.113 479 W HN -0.035 nan 8.180 nan 0.000 0.551 480 R N 1.475 122.031 120.500 0.093 0.000 2.127 480 R HA -0.191 4.149 4.340 0.000 0.000 0.238 480 R C 2.336 178.613 176.300 -0.038 0.000 1.134 480 R CA 2.071 58.124 56.100 -0.078 0.000 0.975 480 R CB -0.363 29.738 30.300 -0.332 0.000 0.865 480 R HN 0.137 nan 8.270 nan 0.000 0.447 481 S N -0.360 115.341 115.700 0.001 0.000 2.447 481 S HA -0.049 4.422 4.470 0.000 0.000 0.233 481 S C 1.459 176.226 174.600 0.280 0.000 1.006 481 S CA 0.737 58.956 58.200 0.032 0.000 0.957 481 S CB 0.098 63.299 63.200 0.002 0.000 0.773 481 S HN 0.316 nan 8.310 nan 0.000 0.507 482 E N 0.869 121.269 120.200 0.334 0.000 2.251 482 E HA 0.275 4.625 4.350 0.000 0.000 0.194 482 E C 1.635 178.502 176.600 0.444 0.000 0.964 482 E CA 0.319 56.981 56.400 0.437 0.000 0.868 482 E CB 0.011 29.921 29.700 0.350 0.000 0.828 482 E HN 0.521 nan 8.360 nan 0.000 0.481 483 L N 1.253 122.676 121.223 0.333 0.000 2.607 483 L HA 0.021 4.362 4.340 0.000 0.000 0.228 483 L C 2.118 179.025 176.870 0.061 0.000 1.123 483 L CA -0.085 54.933 54.840 0.298 0.000 0.890 483 L CB -0.391 41.791 42.059 0.206 0.000 1.103 483 L HN 0.136 nan 8.230 nan 0.000 0.468 484 Y N 1.488 121.757 120.300 -0.052 0.000 2.102 484 Y HA -0.315 4.235 4.550 0.000 0.000 0.280 484 Y C 2.122 177.922 175.900 -0.166 0.000 1.178 484 Y CA 1.586 59.566 58.100 -0.200 0.000 1.146 484 Y CB -1.077 37.207 38.460 -0.293 0.000 0.968 484 Y HN 0.211 nan 8.280 nan 0.000 0.504 485 K N -0.857 118.820 120.400 -1.204 0.000 2.569 485 K HA 0.080 4.400 4.320 0.000 0.000 0.193 485 K C -1.112 175.046 176.600 -0.736 0.000 1.026 485 K CA 0.047 55.826 56.287 -0.848 0.000 1.093 485 K CB -0.434 31.355 32.500 -1.186 0.000 0.849 485 K HN 0.345 nan 8.250 nan 0.000 0.509 486 Y N 1.665 121.855 120.300 -0.182 0.000 2.587 486 Y HA 0.413 4.963 4.550 0.000 0.000 0.337 486 Y C -0.422 175.448 175.900 -0.050 0.000 1.065 486 Y CA -1.135 56.907 58.100 -0.096 0.000 1.126 486 Y CB 1.983 40.395 38.460 -0.079 0.000 1.279 486 Y HN 0.032 nan 8.280 nan 0.000 0.489 487 K N -0.981 119.521 120.400 0.170 0.000 2.589 487 K HA 0.644 4.964 4.320 0.000 0.000 0.265 487 K C -2.542 174.125 176.600 0.112 0.000 0.935 487 K CA -0.863 55.486 56.287 0.103 0.000 0.850 487 K CB 1.753 34.297 32.500 0.074 0.000 1.372 487 K HN 0.449 nan 8.250 nan 0.000 0.420 488 V N 3.074 123.051 119.914 0.104 0.000 2.370 488 V HA 0.444 4.564 4.120 0.000 0.000 0.279 488 V C -0.990 175.256 176.094 0.252 0.000 1.029 488 V CA -0.539 61.850 62.300 0.149 0.000 0.870 488 V CB 1.465 33.311 31.823 0.039 0.000 0.984 488 V HN 0.578 nan 8.190 nan 0.000 0.451 489 V N 7.013 127.084 119.914 0.262 0.000 2.628 489 V HA 0.524 4.644 4.120 0.000 0.000 0.306 489 V C 0.092 176.269 176.094 0.139 0.000 1.045 489 V CA -0.957 61.465 62.300 0.204 0.000 0.905 489 V CB 2.009 33.899 31.823 0.111 0.000 0.997 489 V HN 0.926 nan 8.190 nan 0.000 0.436 490 K N 5.562 125.928 120.400 -0.057 0.000 2.379 490 K HA 0.343 4.663 4.320 0.000 0.000 0.284 490 K C -0.677 175.773 176.600 -0.250 0.000 1.044 490 K CA -0.156 55.848 56.287 -0.471 0.000 0.974 490 K CB 0.410 32.619 32.500 -0.486 0.000 0.962 490 K HN 0.502 nan 8.250 nan 0.000 0.474 491 I N 3.554 123.966 120.570 -0.264 0.000 2.493 491 I HA 0.204 4.374 4.170 0.000 0.000 0.298 491 I C 0.423 176.461 176.117 -0.132 0.000 0.998 491 I CA -0.516 60.708 61.300 -0.127 0.000 1.137 491 I CB 1.920 39.887 38.000 -0.055 0.000 1.310 491 I HN 0.760 nan 8.210 nan 0.000 0.445 492 E N 0.000 120.151 120.200 -0.082 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 492 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440