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 3e8w_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLPVEKcNLE DSAcMTSAFQ QALPTFVAGL PDHGVEVMDV LDLDDFAFDL DATA SEQUENCE SGLQFTLKEG KLKGLKGAVI DNVKWDLKKK NIEVDFHLDA TVKGHYTAGG DATA SEQUENCE RILILPITGD GQMKLKLKNI HIHLVVSYEM EKDAEGVDHV IFKKYTVTFD DATA SEQUENCE VKDNAQFGLT NLFNGNKELS DTMLTFLNQN WKQVSEEFGK PVMEAAAKKI DATA SEQUENCE FKNIKHFLAK VPIAEIANV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.029 0.000 1.182 2 V CA 0.000 62.314 62.300 0.023 0.000 1.235 2 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 3 L N 3.327 124.590 121.223 0.066 0.000 2.365 3 L HA 0.797 5.207 4.340 0.117 0.000 0.273 3 L C -2.665 174.209 176.870 0.007 0.000 1.000 3 L CA -1.620 53.230 54.840 0.016 0.000 0.819 3 L CB 2.001 44.072 42.059 0.019 0.000 1.284 3 L HN 0.120 nan 8.230 nan 0.000 0.418 4 P HA 0.243 nan 4.420 nan 0.000 0.280 4 P C -1.255 176.037 177.300 -0.013 0.000 1.386 4 P CA -0.139 62.956 63.100 -0.009 0.000 0.899 4 P CB 1.003 32.696 31.700 -0.011 0.000 1.098 5 V N 2.832 122.743 119.914 -0.006 0.000 2.668 5 V HA 0.344 4.534 4.120 0.117 0.000 0.304 5 V C -0.485 175.610 176.094 0.002 0.000 1.071 5 V CA -0.815 61.482 62.300 -0.004 0.000 0.894 5 V CB 2.108 33.922 31.823 -0.014 0.000 1.008 5 V HN 0.329 nan 8.190 nan 0.000 0.425 6 E N 4.219 124.424 120.200 0.009 0.000 2.373 6 E HA 0.289 4.709 4.350 0.117 0.000 0.267 6 E C -0.635 175.967 176.600 0.004 0.000 1.032 6 E CA -0.242 56.161 56.400 0.006 0.000 0.889 6 E CB 0.969 30.675 29.700 0.009 0.000 0.984 6 E HN 0.598 nan 8.360 nan 0.000 0.425 7 K N 2.217 122.612 120.400 -0.009 0.000 2.312 7 K HA 0.206 4.596 4.320 0.117 0.000 0.287 7 K C -0.917 175.666 176.600 -0.029 0.000 1.062 7 K CA -0.409 55.864 56.287 -0.023 0.000 0.934 7 K CB 0.535 33.015 32.500 -0.033 0.000 1.027 7 K HN 0.428 nan 8.250 nan 0.000 0.478 8 c N 2.563 121.139 118.600 -0.040 0.000 2.399 8 c HA 0.344 4.984 4.570 0.117 0.000 0.348 8 c C 0.158 174.188 174.090 -0.100 0.000 1.183 8 c CA -1.313 54.985 56.329 -0.052 0.000 2.023 8 c CB 0.752 43.241 42.510 -0.035 0.000 2.361 8 c HN 0.770 nan 8.230 nan 0.000 0.521 9 N N 1.378 120.020 118.700 -0.096 0.000 2.518 9 N HA 0.153 4.963 4.740 0.117 0.000 0.266 9 N C 0.902 176.298 175.510 -0.190 0.000 1.196 9 N CA -0.104 52.866 53.050 -0.133 0.000 0.947 9 N CB 0.638 39.071 38.487 -0.090 0.000 1.098 9 N HN 0.550 nan 8.380 nan 0.000 0.450 10 L N 1.193 122.220 121.223 -0.326 0.000 2.141 10 L HA -0.092 4.318 4.340 0.117 0.000 0.209 10 L C 1.549 178.268 176.870 -0.252 0.000 1.094 10 L CA 1.259 55.762 54.840 -0.562 0.000 0.763 10 L CB -0.162 41.215 42.059 -1.137 0.000 0.908 10 L HN 0.550 nan 8.230 nan 0.000 0.437 11 E N -0.633 119.486 120.200 -0.135 0.000 2.489 11 E HA -0.088 4.331 4.350 0.117 0.000 0.193 11 E C 0.089 176.690 176.600 0.001 0.000 1.057 11 E CA -0.135 56.259 56.400 -0.010 0.000 0.866 11 E CB 0.156 29.859 29.700 0.005 0.000 0.916 11 E HN 0.178 nan 8.360 nan 0.000 0.500 12 D N 0.264 120.650 120.400 -0.023 0.000 2.453 12 D HA -0.013 4.697 4.640 0.117 0.000 0.223 12 D C 1.030 177.333 176.300 0.005 0.000 1.183 12 D CA -0.045 53.949 54.000 -0.009 0.000 0.933 12 D CB 0.699 41.486 40.800 -0.020 0.000 1.038 12 D HN -0.004 nan 8.370 nan 0.000 0.513 13 S N 2.863 118.575 115.700 0.019 0.000 2.428 13 S HA -0.084 4.456 4.470 0.117 0.000 0.230 13 S C 2.002 176.607 174.600 0.009 0.000 1.014 13 S CA 0.692 58.903 58.200 0.019 0.000 0.957 13 S CB -0.067 63.151 63.200 0.030 0.000 0.784 13 S HN 0.376 nan 8.310 nan 0.000 0.499 14 A N 0.972 123.800 122.820 0.014 0.000 1.877 14 A HA -0.105 4.285 4.320 0.117 0.000 0.216 14 A C 2.633 180.228 177.584 0.018 0.000 1.186 14 A CA 1.510 53.557 52.037 0.017 0.000 0.620 14 A CB -1.664 17.346 19.000 0.017 0.000 0.822 14 A HN 0.739 nan 8.150 nan 0.000 0.443 15 c N -0.820 117.790 118.600 0.015 0.000 2.436 15 c HA -0.108 4.532 4.570 0.117 0.000 0.277 15 c C 2.772 176.886 174.090 0.040 0.000 1.241 15 c CA 1.642 57.984 56.329 0.021 0.000 1.721 15 c CB -1.062 41.453 42.510 0.008 0.000 2.043 15 c HN 0.590 nan 8.230 nan 0.000 0.472 16 M N 0.454 120.072 119.600 0.030 0.000 2.149 16 M HA -0.106 4.444 4.480 0.117 0.000 0.261 16 M C 2.052 178.348 176.300 -0.006 0.000 1.064 16 M CA 1.934 57.260 55.300 0.044 0.000 1.102 16 M CB -2.045 30.558 32.600 0.005 0.000 1.369 16 M HN 0.472 nan 8.290 nan 0.000 0.408 17 T N -0.315 114.221 114.554 -0.031 0.000 2.821 17 T HA -0.090 4.330 4.350 0.117 0.000 0.267 17 T C 2.109 176.848 174.700 0.065 0.000 1.046 17 T CA 1.727 63.815 62.100 -0.021 0.000 1.139 17 T CB -0.153 68.714 68.868 -0.001 0.000 0.871 17 T HN 0.384 nan 8.240 nan 0.000 0.454 18 S N 0.617 116.358 115.700 0.067 0.000 2.371 18 S HA 0.054 4.594 4.470 0.117 0.000 0.224 18 S C 2.390 177.050 174.600 0.099 0.000 1.029 18 S CA 1.034 59.277 58.200 0.072 0.000 0.978 18 S CB -0.436 62.793 63.200 0.049 0.000 0.833 18 S HN 0.507 nan 8.310 nan 0.000 0.466 19 A N 0.782 123.684 122.820 0.137 0.000 1.877 19 A HA 0.031 4.420 4.320 0.117 0.000 0.216 19 A C 1.837 179.534 177.584 0.188 0.000 1.186 19 A CA 1.463 53.590 52.037 0.151 0.000 0.620 19 A CB -1.103 18.005 19.000 0.180 0.000 0.822 19 A HN 0.552 nan 8.150 nan 0.000 0.443 20 F N -0.089 119.855 119.950 -0.009 0.000 2.126 20 F HA -0.206 4.391 4.527 0.116 0.000 0.299 20 F C 2.586 178.350 175.800 -0.059 0.000 1.096 20 F CA 1.848 59.823 58.000 -0.042 0.000 1.255 20 F CB -0.750 38.231 39.000 -0.031 0.000 0.997 20 F HN 0.318 nan 8.300 nan 0.000 0.479 21 Q N 0.159 120.055 119.800 0.159 0.000 2.119 21 Q HA -0.178 4.232 4.340 0.117 0.000 0.201 21 Q C 2.069 178.083 176.000 0.023 0.000 0.972 21 Q CA 1.671 57.514 55.803 0.066 0.000 0.847 21 Q CB -0.256 28.518 28.738 0.060 0.000 0.903 21 Q HN 0.473 nan 8.270 nan 0.000 0.433 22 Q N -1.089 118.726 119.800 0.025 0.000 2.096 22 Q HA 0.013 4.423 4.340 0.117 0.000 0.197 22 Q C 2.038 178.023 176.000 -0.025 0.000 0.964 22 Q CA 0.964 56.768 55.803 0.001 0.000 0.838 22 Q CB -0.123 28.620 28.738 0.009 0.000 0.906 22 Q HN 0.480 nan 8.270 nan 0.000 0.444 23 A N 1.266 124.056 122.820 -0.050 0.000 1.877 23 A HA -0.206 4.184 4.320 0.117 0.000 0.216 23 A C 2.098 179.627 177.584 -0.092 0.000 1.186 23 A CA 1.245 53.219 52.037 -0.105 0.000 0.620 23 A CB -0.839 18.036 19.000 -0.208 0.000 0.822 23 A HN 0.350 nan 8.150 nan 0.000 0.443 24 L N 0.500 121.665 121.223 -0.097 0.000 2.010 24 L HA -0.161 4.249 4.340 0.117 0.000 0.219 24 L C -0.671 176.192 176.870 -0.012 0.000 1.077 24 L CA 2.891 57.692 54.840 -0.066 0.000 0.773 24 L CB -1.141 40.868 42.059 -0.083 0.000 0.892 24 L HN 0.212 nan 8.230 nan 0.000 0.436 25 P HA -0.101 nan 4.420 nan 0.000 0.216 25 P C 1.620 178.895 177.300 -0.042 0.000 1.153 25 P CA 1.893 64.974 63.100 -0.033 0.000 0.848 25 P CB -0.179 31.503 31.700 -0.030 0.000 0.787 26 T N -0.786 113.745 114.554 -0.038 0.000 2.746 26 T HA -0.171 4.249 4.350 0.117 0.000 0.267 26 T C 1.456 176.108 174.700 -0.080 0.000 1.039 26 T CA 1.141 63.208 62.100 -0.055 0.000 1.142 26 T CB -1.005 67.833 68.868 -0.050 0.000 0.866 26 T HN 0.025 nan 8.240 nan 0.000 0.444 27 F N 2.409 122.218 119.950 -0.234 0.000 2.113 27 F HA -0.098 4.500 4.527 0.118 0.000 0.297 27 F C 2.318 177.976 175.800 -0.237 0.000 1.103 27 F CA 1.098 58.906 58.000 -0.320 0.000 1.248 27 F CB -0.539 38.225 39.000 -0.394 0.000 0.999 27 F HN 0.052 nan 8.300 nan 0.000 0.475 28 V N -0.867 118.920 119.914 -0.212 0.000 2.970 28 V HA 0.056 4.246 4.120 0.117 0.000 0.260 28 V C 2.259 178.218 176.094 -0.224 0.000 1.100 28 V CA 1.249 63.399 62.300 -0.249 0.000 1.122 28 V CB -1.741 30.027 31.823 -0.091 0.000 0.721 28 V HN 0.340 nan 8.190 nan 0.000 0.483 29 A N 0.704 123.415 122.820 -0.182 0.000 2.019 29 A HA 0.415 4.805 4.320 0.117 0.000 0.219 29 A C 1.643 179.123 177.584 -0.174 0.000 1.164 29 A CA 1.431 53.382 52.037 -0.143 0.000 0.644 29 A CB -1.073 17.866 19.000 -0.102 0.000 0.805 29 A HN 2.059 nan 8.150 nan 0.000 0.449 30 G N -2.481 106.157 108.800 -0.269 0.000 2.650 30 G HA2 0.103 4.133 3.960 0.117 0.000 0.686 30 G HA3 0.103 4.133 3.960 0.117 0.000 0.686 30 G C -0.784 173.999 174.900 -0.194 0.000 1.205 30 G CA -0.409 44.530 45.100 -0.269 0.000 0.781 30 G HN 0.718 nan 8.290 nan 0.000 0.648 31 L N 2.629 123.759 121.223 -0.155 0.000 2.480 31 L HA 0.293 4.703 4.340 0.117 0.000 0.253 31 L C -1.482 175.427 176.870 0.066 0.000 1.324 31 L CA -1.814 53.019 54.840 -0.013 0.000 0.916 31 L CB 2.162 44.215 42.059 -0.011 0.000 1.160 31 L HN 0.379 nan 8.230 nan 0.000 0.503 32 P HA -0.198 nan 4.420 nan 0.000 0.215 32 P C 0.704 178.019 177.300 0.024 0.000 1.163 32 P CA 1.431 64.536 63.100 0.009 0.000 0.894 32 P CB 0.314 32.011 31.700 -0.006 0.000 0.791 33 D N -2.453 117.960 120.400 0.022 0.000 2.263 33 D HA -0.146 4.564 4.640 0.117 0.000 0.208 33 D C 1.538 177.746 176.300 -0.153 0.000 0.971 33 D CA 1.060 55.010 54.000 -0.083 0.000 0.867 33 D CB -0.675 40.034 40.800 -0.151 0.000 0.929 33 D HN 0.420 nan 8.370 nan 0.000 0.492 34 H N -0.965 118.155 119.070 0.084 0.000 2.551 34 H HA 0.283 4.908 4.556 0.116 0.000 0.271 34 H C 1.144 176.608 175.328 0.226 0.000 0.984 34 H CA 0.669 56.811 56.048 0.156 0.000 1.164 34 H CB 0.723 30.618 29.762 0.222 0.000 1.437 34 H HN 0.120 nan 8.280 nan 0.000 0.550 35 G N 1.448 110.354 108.800 0.176 0.000 2.212 35 G HA2 -0.244 3.785 3.960 0.117 0.000 0.255 35 G HA3 -0.244 3.785 3.960 0.117 0.000 0.255 35 G C -0.187 174.705 174.900 -0.012 0.000 1.062 35 G CA 0.287 45.407 45.100 0.033 0.000 0.815 35 G HN 0.203 nan 8.290 nan 0.000 0.497 36 V N 0.368 120.302 119.914 0.033 0.000 2.378 36 V HA 0.402 4.592 4.120 0.117 0.000 0.288 36 V C 0.582 176.589 176.094 -0.145 0.000 1.016 36 V CA -0.942 61.322 62.300 -0.061 0.000 0.840 36 V CB 1.529 33.285 31.823 -0.113 0.000 0.994 36 V HN 0.478 nan 8.190 nan 0.000 0.431 37 E N 2.463 122.569 120.200 -0.156 0.000 2.408 37 E HA 0.277 4.697 4.350 0.117 0.000 0.259 37 E C -0.385 176.096 176.600 -0.198 0.000 1.110 37 E CA -0.496 55.819 56.400 -0.141 0.000 0.929 37 E CB 1.043 30.683 29.700 -0.101 0.000 0.971 37 E HN 0.491 nan 8.360 nan 0.000 0.438 38 V N 2.987 122.811 119.914 -0.149 0.000 2.599 38 V HA -0.088 4.102 4.120 0.117 0.000 0.300 38 V C 0.740 176.752 176.094 -0.137 0.000 1.034 38 V CA 0.985 63.196 62.300 -0.149 0.000 1.115 38 V CB 0.249 32.015 31.823 -0.095 0.000 0.934 38 V HN 0.736 nan 8.190 nan 0.000 0.485 39 M N 2.614 122.119 119.600 -0.158 0.000 2.347 39 M HA 0.342 4.892 4.480 0.117 0.000 0.324 39 M C -0.337 175.921 176.300 -0.069 0.000 1.028 39 M CA 0.257 55.491 55.300 -0.110 0.000 0.988 39 M CB 0.675 33.190 32.600 -0.141 0.000 1.528 39 M HN 0.682 nan 8.290 nan 0.000 0.550 40 D N 0.690 121.048 120.400 -0.070 0.000 2.333 40 D HA 0.193 4.903 4.640 0.117 0.000 0.225 40 D C -1.243 175.031 176.300 -0.043 0.000 1.345 40 D CA -0.053 53.921 54.000 -0.043 0.000 0.971 40 D CB 1.525 42.302 40.800 -0.038 0.000 1.451 40 D HN -0.206 nan 8.370 nan 0.000 0.561 41 V N 3.302 123.198 119.914 -0.031 0.000 2.555 41 V HA 0.206 4.396 4.120 0.117 0.000 0.286 41 V C 0.650 176.733 176.094 -0.019 0.000 1.044 41 V CA -0.543 61.747 62.300 -0.017 0.000 1.026 41 V CB 1.083 32.902 31.823 -0.007 0.000 0.981 41 V HN 0.501 nan 8.190 nan 0.000 0.480 42 L N 4.889 126.107 121.223 -0.008 0.000 2.281 42 L HA 0.410 4.820 4.340 0.117 0.000 0.285 42 L C 0.077 176.960 176.870 0.020 0.000 1.074 42 L CA 0.227 55.065 54.840 -0.003 0.000 0.817 42 L CB 0.726 42.788 42.059 0.005 0.000 1.168 42 L HN 0.567 nan 8.230 nan 0.000 0.434 43 D N 6.381 126.791 120.400 0.016 0.000 2.338 43 D HA 0.189 4.899 4.640 0.117 0.000 0.255 43 D C -0.171 176.165 176.300 0.060 0.000 1.237 43 D CA 0.240 54.263 54.000 0.037 0.000 0.883 43 D CB 0.754 41.569 40.800 0.023 0.000 1.087 43 D HN 0.470 nan 8.370 nan 0.000 0.485 44 L N 2.631 123.913 121.223 0.098 0.000 2.371 44 L HA 0.163 4.573 4.340 0.117 0.000 0.272 44 L C 0.880 177.849 176.870 0.165 0.000 1.124 44 L CA -0.727 54.199 54.840 0.143 0.000 0.816 44 L CB 0.712 42.905 42.059 0.223 0.000 1.129 44 L HN 0.124 nan 8.230 nan 0.000 0.448 45 D N 1.230 121.730 120.400 0.167 0.000 2.357 45 D HA 0.066 4.776 4.640 0.117 0.000 0.242 45 D C -0.402 176.055 176.300 0.262 0.000 1.153 45 D CA -0.219 53.880 54.000 0.167 0.000 0.918 45 D CB 0.616 41.495 40.800 0.131 0.000 1.181 45 D HN 0.346 nan 8.370 nan 0.000 0.435 46 D N 0.269 120.769 120.400 0.167 0.000 2.455 46 D HA 0.235 4.945 4.640 0.117 0.000 0.241 46 D C 0.009 176.454 176.300 0.241 0.000 1.138 46 D CA 0.484 54.554 54.000 0.116 0.000 0.877 46 D CB 0.113 40.932 40.800 0.033 0.000 1.187 46 D HN 0.261 nan 8.370 nan 0.000 0.451 47 F N -0.836 119.142 119.950 0.047 0.000 2.711 47 F HA 0.801 5.387 4.527 0.099 0.000 0.313 47 F C -1.458 174.371 175.800 0.049 0.000 1.141 47 F CA -1.264 56.782 58.000 0.077 0.000 0.941 47 F CB 1.086 40.170 39.000 0.140 0.000 1.349 47 F HN 0.328 nan 8.300 nan 0.000 0.464 48 A N 1.296 124.258 122.820 0.237 0.000 2.556 48 A HA 0.920 5.310 4.320 0.117 0.000 0.294 48 A C -1.878 175.936 177.584 0.384 0.000 1.091 48 A CA -0.627 51.461 52.037 0.084 0.000 0.704 48 A CB 1.704 20.698 19.000 -0.011 0.000 1.300 48 A HN 1.548 nan 8.150 nan 0.000 0.406 49 F N -0.483 119.632 119.950 0.275 0.000 2.631 49 F HA 0.796 5.388 4.527 0.108 0.000 0.308 49 F C -1.571 174.347 175.800 0.198 0.000 1.097 49 F CA -1.306 56.850 58.000 0.260 0.000 0.952 49 F CB 1.738 40.934 39.000 0.326 0.000 1.307 49 F HN 0.406 nan 8.300 nan 0.000 0.450 50 D N 3.192 123.898 120.400 0.510 0.000 2.421 50 D HA 0.584 5.294 4.640 0.117 0.000 0.254 50 D C -1.690 174.857 176.300 0.412 0.000 1.238 50 D CA 0.052 54.264 54.000 0.353 0.000 0.919 50 D CB 1.112 42.027 40.800 0.192 0.000 1.152 50 D HN 0.721 nan 8.370 nan 0.000 0.552 51 L N 1.716 123.258 121.223 0.531 0.000 2.464 51 L HA 0.332 4.742 4.340 0.117 0.000 0.266 51 L C 0.577 177.719 176.870 0.454 0.000 0.965 51 L CA -0.923 54.167 54.840 0.417 0.000 0.833 51 L CB 2.189 44.453 42.059 0.342 0.000 1.296 51 L HN 0.262 nan 8.230 nan 0.000 0.405 52 S N 1.799 117.660 115.700 0.268 0.000 3.521 52 S HA -0.214 4.326 4.470 0.117 0.000 0.362 52 S C 1.101 175.855 174.600 0.255 0.000 1.044 52 S CA 1.181 59.511 58.200 0.217 0.000 1.091 52 S CB -1.214 62.076 63.200 0.150 0.000 0.908 52 S HN 1.440 nan 8.310 nan 0.000 0.473 53 G N -1.125 107.807 108.800 0.220 0.000 2.175 53 G HA2 -0.254 3.776 3.960 0.117 0.000 0.244 53 G HA3 -0.254 3.776 3.960 0.117 0.000 0.244 53 G C -0.183 174.817 174.900 0.168 0.000 0.982 53 G CA 0.170 45.372 45.100 0.171 0.000 0.641 53 G HN 1.255 nan 8.290 nan 0.000 0.527 54 L N 0.998 122.357 121.223 0.226 0.000 2.298 54 L HA 0.845 5.255 4.340 0.117 0.000 0.284 54 L C -0.209 176.708 176.870 0.077 0.000 1.013 54 L CA -0.974 53.931 54.840 0.109 0.000 0.824 54 L CB 1.534 43.571 42.059 -0.037 0.000 1.221 54 L HN 0.104 nan 8.230 nan 0.000 0.418 55 Q N 4.898 124.697 119.800 -0.003 0.000 2.349 55 Q HA 0.434 4.844 4.340 0.117 0.000 0.254 55 Q C -1.332 174.564 176.000 -0.173 0.000 0.980 55 Q CA 0.380 56.142 55.803 -0.068 0.000 0.924 55 Q CB 1.127 29.836 28.738 -0.049 0.000 1.209 55 Q HN 0.584 nan 8.270 nan 0.000 0.445 56 F N 1.647 121.236 119.950 -0.601 0.000 2.532 56 F HA 0.709 5.284 4.527 0.080 0.000 0.321 56 F C -0.441 175.012 175.800 -0.579 0.000 1.089 56 F CA -0.483 57.088 58.000 -0.716 0.000 0.926 56 F CB 1.646 39.858 39.000 -1.313 0.000 1.168 56 F HN 0.488 nan 8.300 nan 0.000 0.459 57 T N 4.092 117.933 114.554 -1.187 0.000 2.906 57 T HA 0.743 5.163 4.350 0.117 0.000 0.295 57 T C -1.909 171.976 174.700 -1.359 0.000 1.061 57 T CA -0.800 60.693 62.100 -1.012 0.000 1.000 57 T CB 1.778 70.290 68.868 -0.592 0.000 1.103 57 T HN 0.721 nan 8.240 nan 0.000 0.486 58 L N 1.258 121.856 121.223 -1.041 0.000 2.409 58 L HA 0.713 5.123 4.340 0.117 0.000 0.272 58 L C -1.030 175.588 176.870 -0.420 0.000 0.980 58 L CA -0.421 53.996 54.840 -0.703 0.000 0.826 58 L CB 1.793 43.524 42.059 -0.547 0.000 1.268 58 L HN 0.829 nan 8.230 nan 0.000 0.407 59 K N 3.583 123.859 120.400 -0.207 0.000 2.385 59 K HA 0.521 4.911 4.320 0.117 0.000 0.248 59 K C -0.611 176.000 176.600 0.018 0.000 0.955 59 K CA -0.786 55.461 56.287 -0.066 0.000 0.816 59 K CB 1.970 34.453 32.500 -0.028 0.000 1.250 59 K HN 0.656 nan 8.250 nan 0.000 0.434 60 E N -0.406 119.812 120.200 0.031 0.000 2.476 60 E HA -0.189 4.231 4.350 0.117 0.000 0.251 60 E C 0.135 176.774 176.600 0.065 0.000 1.130 60 E CA 0.382 56.808 56.400 0.042 0.000 0.736 60 E CB -1.699 28.021 29.700 0.033 0.000 1.298 60 E HN 0.833 nan 8.360 nan 0.000 0.400 61 G N 0.853 109.706 108.800 0.088 0.000 2.432 61 G HA2 0.252 4.281 3.960 0.117 0.000 0.239 61 G HA3 0.252 4.281 3.960 0.117 0.000 0.239 61 G C 0.020 174.988 174.900 0.113 0.000 1.291 61 G CA -0.156 45.024 45.100 0.133 0.000 0.863 61 G HN -0.056 nan 8.290 nan 0.000 0.560 62 K N 0.938 121.402 120.400 0.107 0.000 2.427 62 K HA 0.439 4.829 4.320 0.117 0.000 0.252 62 K C -1.430 175.215 176.600 0.074 0.000 0.931 62 K CA -0.973 55.359 56.287 0.074 0.000 0.793 62 K CB 2.621 35.152 32.500 0.052 0.000 1.211 62 K HN 0.357 nan 8.250 nan 0.000 0.426 63 L N 1.514 122.770 121.223 0.055 0.000 2.349 63 L HA 0.492 4.902 4.340 0.117 0.000 0.278 63 L C -0.796 176.087 176.870 0.022 0.000 0.996 63 L CA -0.216 54.648 54.840 0.041 0.000 0.825 63 L CB 1.344 43.429 42.059 0.043 0.000 1.243 63 L HN 0.546 nan 8.230 nan 0.000 0.412 64 K N 3.156 123.565 120.400 0.015 0.000 2.203 64 K HA 0.787 5.177 4.320 0.117 0.000 0.251 64 K C 0.516 177.118 176.600 0.005 0.000 0.944 64 K CA 0.143 56.433 56.287 0.005 0.000 0.829 64 K CB 1.609 34.111 32.500 0.002 0.000 1.125 64 K HN 0.808 nan 8.250 nan 0.000 0.430 65 G N 1.888 110.689 108.800 0.001 0.000 2.380 65 G HA2 -0.226 3.804 3.960 0.117 0.000 0.197 65 G HA3 -0.226 3.804 3.960 0.117 0.000 0.197 65 G C 0.428 175.334 174.900 0.011 0.000 1.001 65 G CA 0.058 45.160 45.100 0.004 0.000 0.668 65 G HN 0.526 nan 8.290 nan 0.000 0.483 66 L N 1.556 122.789 121.223 0.016 0.000 2.187 66 L HA 0.243 4.653 4.340 0.117 0.000 0.213 66 L C 2.469 179.332 176.870 -0.012 0.000 1.100 66 L CA 2.866 57.718 54.840 0.020 0.000 0.765 66 L CB -0.338 41.731 42.059 0.018 0.000 0.904 66 L HN 0.430 nan 8.230 nan 0.000 0.437 67 K N -1.135 119.253 120.400 -0.020 0.000 2.283 67 K HA -0.054 4.336 4.320 0.117 0.000 0.202 67 K C 1.579 178.163 176.600 -0.028 0.000 1.048 67 K CA 1.103 57.372 56.287 -0.030 0.000 0.948 67 K CB -0.241 32.239 32.500 -0.032 0.000 0.742 67 K HN 0.424 nan 8.250 nan 0.000 0.458 68 G N -0.308 108.479 108.800 -0.022 0.000 3.337 68 G HA2 0.266 4.296 3.960 0.117 0.000 0.246 68 G HA3 0.266 4.296 3.960 0.117 0.000 0.246 68 G C -0.084 174.792 174.900 -0.040 0.000 1.131 68 G CA 0.037 45.120 45.100 -0.027 0.000 0.773 68 G HN 0.334 nan 8.290 nan 0.000 0.544 69 A N 0.275 123.078 122.820 -0.029 0.000 2.565 69 A HA 0.434 4.823 4.320 0.117 0.000 0.237 69 A C 0.153 177.686 177.584 -0.084 0.000 1.053 69 A CA 0.190 52.212 52.037 -0.024 0.000 0.755 69 A CB 0.445 19.467 19.000 0.037 0.000 0.980 69 A HN 0.344 nan 8.150 nan 0.000 0.506 70 V N 4.908 124.696 119.914 -0.210 0.000 2.350 70 V HA 0.184 4.374 4.120 0.117 0.000 0.276 70 V C 0.060 176.122 176.094 -0.054 0.000 1.028 70 V CA -0.670 61.509 62.300 -0.201 0.000 0.860 70 V CB 1.001 32.597 31.823 -0.378 0.000 0.990 70 V HN 0.643 nan 8.190 nan 0.000 0.453 71 I N 4.230 124.832 120.570 0.052 0.000 2.436 71 I HA 0.169 4.409 4.170 0.117 0.000 0.289 71 I C 1.229 177.439 176.117 0.156 0.000 1.083 71 I CA 0.170 61.556 61.300 0.143 0.000 1.372 71 I CB 0.514 38.579 38.000 0.108 0.000 1.408 71 I HN 0.634 nan 8.210 nan 0.000 0.516 72 D N 4.288 124.825 120.400 0.228 0.000 2.194 72 D HA -0.042 4.668 4.640 0.117 0.000 0.204 72 D C 0.580 176.959 176.300 0.132 0.000 0.964 72 D CA 1.245 55.371 54.000 0.210 0.000 0.846 72 D CB 0.399 41.361 40.800 0.271 0.000 0.962 72 D HN 0.570 nan 8.370 nan 0.000 0.490 73 N N -1.062 117.702 118.700 0.106 0.000 2.928 73 N HA 0.109 4.919 4.740 0.117 0.000 0.247 73 N C -2.155 173.343 175.510 -0.019 0.000 1.141 73 N CA -0.339 52.739 53.050 0.047 0.000 0.977 73 N CB 1.642 40.168 38.487 0.065 0.000 1.663 73 N HN -0.343 nan 8.380 nan 0.000 0.509 74 V N 2.755 122.613 119.914 -0.095 0.000 2.409 74 V HA 0.468 4.658 4.120 0.117 0.000 0.290 74 V C -0.445 175.607 176.094 -0.069 0.000 1.017 74 V CA -0.670 61.505 62.300 -0.208 0.000 0.841 74 V CB 1.451 32.940 31.823 -0.558 0.000 1.003 74 V HN 0.573 nan 8.190 nan 0.000 0.426 75 K N 4.855 125.240 120.400 -0.024 0.000 2.389 75 K HA 0.284 4.674 4.320 0.117 0.000 0.261 75 K C -1.327 175.338 176.600 0.108 0.000 1.014 75 K CA -0.597 55.724 56.287 0.057 0.000 0.920 75 K CB 1.034 33.564 32.500 0.049 0.000 1.149 75 K HN 0.667 nan 8.250 nan 0.000 0.444 76 W N 4.917 126.210 121.300 -0.012 0.000 2.314 76 W HA 0.178 4.909 4.660 0.118 0.000 0.310 76 W C -0.749 175.808 176.519 0.063 0.000 1.075 76 W CA -0.716 56.647 57.345 0.031 0.000 1.253 76 W CB 1.109 30.577 29.460 0.014 0.000 1.238 76 W HN 0.569 nan 8.180 nan 0.000 0.440 77 D N 5.605 126.210 120.400 0.341 0.000 2.485 77 D HA 0.125 4.835 4.640 0.117 0.000 0.221 77 D C 1.198 177.708 176.300 0.351 0.000 1.112 77 D CA -0.072 54.088 54.000 0.266 0.000 0.911 77 D CB 0.477 41.355 40.800 0.129 0.000 1.019 77 D HN 0.402 nan 8.370 nan 0.000 0.516 78 L N 2.505 123.959 121.223 0.385 0.000 2.265 78 L HA -0.152 4.258 4.340 0.117 0.000 0.215 78 L C 2.138 179.124 176.870 0.194 0.000 1.117 78 L CA 0.757 55.809 54.840 0.354 0.000 0.782 78 L CB -0.222 41.974 42.059 0.228 0.000 0.914 78 L HN 0.278 nan 8.230 nan 0.000 0.441 79 K N 1.292 121.770 120.400 0.131 0.000 1.963 79 K HA -0.165 4.224 4.320 0.117 0.000 0.216 79 K C 1.897 178.520 176.600 0.038 0.000 1.045 79 K CA 1.687 58.017 56.287 0.071 0.000 0.954 79 K CB -0.145 32.388 32.500 0.056 0.000 0.732 79 K HN -0.000 nan 8.250 nan 0.000 0.442 80 K N 0.729 121.147 120.400 0.031 0.000 2.442 80 K HA -0.054 4.336 4.320 0.117 0.000 0.198 80 K C -0.243 176.306 176.600 -0.086 0.000 1.044 80 K CA 0.851 57.129 56.287 -0.016 0.000 0.948 80 K CB -0.060 32.435 32.500 -0.007 0.000 0.762 80 K HN 0.222 nan 8.250 nan 0.000 0.472 81 K N 1.235 121.587 120.400 -0.080 0.000 3.150 81 K HA -0.141 4.249 4.320 0.117 0.000 0.267 81 K C -0.945 175.450 176.600 -0.341 0.000 1.028 81 K CA 0.330 56.373 56.287 -0.407 0.000 0.753 81 K CB -1.371 30.665 32.500 -0.774 0.000 1.288 81 K HN 0.236 nan 8.250 nan 0.000 0.473 82 N N 0.549 119.228 118.700 -0.036 0.000 2.335 82 N HA 0.575 5.385 4.740 0.117 0.000 0.304 82 N C -0.321 175.087 175.510 -0.170 0.000 1.135 82 N CA -0.574 52.440 53.050 -0.060 0.000 0.817 82 N CB 1.306 39.756 38.487 -0.062 0.000 1.294 82 N HN 0.086 nan 8.380 nan 0.000 0.497 83 I N 0.551 120.933 120.570 -0.314 0.000 2.436 83 I HA 0.292 4.532 4.170 0.117 0.000 0.289 83 I C -0.161 175.804 176.117 -0.253 0.000 1.010 83 I CA -0.620 60.401 61.300 -0.465 0.000 1.098 83 I CB 1.782 39.342 38.000 -0.732 0.000 1.266 83 I HN 0.186 nan 8.210 nan 0.000 0.434 84 E N 5.677 125.776 120.200 -0.170 0.000 2.134 84 E HA 0.492 4.912 4.350 0.117 0.000 0.278 84 E C -1.156 175.372 176.600 -0.121 0.000 0.959 84 E CA -0.651 55.664 56.400 -0.143 0.000 0.783 84 E CB 2.669 32.342 29.700 -0.045 0.000 1.095 84 E HN 0.275 nan 8.360 nan 0.000 0.399 85 V N 4.092 123.946 119.914 -0.099 0.000 2.376 85 V HA 0.177 4.367 4.120 0.117 0.000 0.287 85 V C -0.544 175.653 176.094 0.171 0.000 1.015 85 V CA -0.917 61.401 62.300 0.030 0.000 0.834 85 V CB 1.484 33.375 31.823 0.114 0.000 1.001 85 V HN 0.636 nan 8.190 nan 0.000 0.428 86 D N 5.672 126.191 120.400 0.199 0.000 2.198 86 D HA 0.680 5.390 4.640 0.117 0.000 0.245 86 D C -0.473 176.058 176.300 0.385 0.000 1.079 86 D CA 0.180 54.331 54.000 0.252 0.000 0.854 86 D CB 2.321 43.257 40.800 0.228 0.000 1.148 86 D HN 0.469 nan 8.370 nan 0.000 0.456 87 F N -0.796 119.245 119.950 0.153 0.000 2.741 87 F HA 0.506 5.100 4.527 0.112 0.000 0.313 87 F C -1.156 174.708 175.800 0.106 0.000 1.153 87 F CA -1.103 56.970 58.000 0.122 0.000 0.931 87 F CB 1.627 40.658 39.000 0.051 0.000 1.335 87 F HN 0.292 nan 8.300 nan 0.000 0.460 88 H N 0.808 119.849 119.070 -0.048 0.000 2.985 88 H HA 0.891 5.517 4.556 0.116 0.000 0.360 88 H C -1.600 173.706 175.328 -0.038 0.000 1.221 88 H CA -0.957 54.908 56.048 -0.305 0.000 1.121 88 H CB 1.948 31.177 29.762 -0.888 0.000 1.854 88 H HN 1.234 nan 8.280 nan 0.000 0.551 89 L N -1.119 120.092 121.223 -0.019 0.000 2.838 89 L HA 0.578 4.988 4.340 0.117 0.000 0.266 89 L C -1.820 175.059 176.870 0.014 0.000 1.040 89 L CA -1.089 53.749 54.840 -0.005 0.000 0.906 89 L CB 2.492 44.588 42.059 0.062 0.000 1.501 89 L HN 0.339 nan 8.230 nan 0.000 0.407 90 D N 1.282 121.685 120.400 0.006 0.000 2.193 90 D HA 0.752 5.462 4.640 0.117 0.000 0.244 90 D C -0.541 175.755 176.300 -0.006 0.000 1.064 90 D CA 0.091 54.088 54.000 -0.005 0.000 0.845 90 D CB 2.074 42.866 40.800 -0.013 0.000 1.148 90 D HN 0.923 nan 8.370 nan 0.000 0.464 91 A N 1.466 124.276 122.820 -0.017 0.000 2.435 91 A HA 0.719 5.109 4.320 0.117 0.000 0.304 91 A C -0.518 177.046 177.584 -0.033 0.000 1.064 91 A CA -0.677 51.352 52.037 -0.014 0.000 0.727 91 A CB 1.517 20.515 19.000 -0.002 0.000 1.284 91 A HN 0.350 nan 8.150 nan 0.000 0.415 92 T N 1.618 116.158 114.554 -0.022 0.000 2.786 92 T HA 0.530 4.950 4.350 0.117 0.000 0.283 92 T C -0.471 174.227 174.700 -0.003 0.000 0.992 92 T CA -0.320 61.765 62.100 -0.026 0.000 0.954 92 T CB 1.034 69.891 68.868 -0.019 0.000 0.934 92 T HN 0.543 nan 8.240 nan 0.000 0.440 93 V N 4.194 124.107 119.914 -0.002 0.000 2.394 93 V HA 0.550 4.740 4.120 0.117 0.000 0.282 93 V C 0.144 176.274 176.094 0.059 0.000 1.031 93 V CA -0.770 61.556 62.300 0.044 0.000 0.881 93 V CB 1.117 32.980 31.823 0.068 0.000 0.982 93 V HN 0.740 nan 8.190 nan 0.000 0.451 94 K N 2.155 122.604 120.400 0.081 0.000 2.378 94 K HA 0.938 5.328 4.320 0.117 0.000 0.244 94 K C 0.069 176.737 176.600 0.114 0.000 1.039 94 K CA -0.293 56.045 56.287 0.086 0.000 0.863 94 K CB 2.437 34.974 32.500 0.061 0.000 1.326 94 K HN 1.073 nan 8.250 nan 0.000 0.460 95 G N 0.090 108.961 108.800 0.119 0.000 2.359 95 G HA2 -0.053 3.977 3.960 0.117 0.000 0.303 95 G HA3 -0.053 3.977 3.960 0.117 0.000 0.303 95 G C -2.053 172.946 174.900 0.165 0.000 1.293 95 G CA -0.946 44.228 45.100 0.122 0.000 0.964 95 G HN 0.644 nan 8.290 nan 0.000 0.531 96 H N 0.364 119.435 119.070 0.000 0.000 2.846 96 H HA 0.619 5.228 4.556 0.088 0.000 0.278 96 H C 0.081 175.330 175.328 -0.131 0.000 1.117 96 H CA -0.311 55.702 56.048 -0.057 0.000 1.406 96 H CB -0.333 29.367 29.762 -0.103 0.000 1.445 96 H HN 0.693 nan 8.280 nan 0.000 0.469 97 Y N 2.313 122.343 120.300 -0.451 0.000 2.419 97 Y HA 0.621 5.218 4.550 0.079 0.000 0.328 97 Y C -0.521 174.969 175.900 -0.684 0.000 1.162 97 Y CA -0.865 56.886 58.100 -0.580 0.000 1.174 97 Y CB 1.108 39.417 38.460 -0.252 0.000 1.228 97 Y HN 0.553 nan 8.280 nan 0.000 0.473 98 T N 0.490 114.524 114.554 -0.866 0.000 2.893 98 T HA 0.898 5.318 4.350 0.117 0.000 0.291 98 T C -0.962 173.528 174.700 -0.350 0.000 1.028 98 T CA -0.522 61.154 62.100 -0.707 0.000 0.995 98 T CB 1.468 70.003 68.868 -0.555 0.000 1.051 98 T HN 1.352 nan 8.240 nan 0.000 0.470 99 A N 1.000 123.724 122.820 -0.160 0.000 2.427 99 A HA 0.961 5.351 4.320 0.117 0.000 0.298 99 A C -0.074 177.453 177.584 -0.093 0.000 1.036 99 A CA -0.450 51.576 52.037 -0.019 0.000 0.701 99 A CB 1.528 20.625 19.000 0.161 0.000 1.250 99 A HN 1.530 nan 8.150 nan 0.000 0.412 100 G N -0.459 108.293 108.800 -0.080 0.000 2.725 100 G HA2 0.853 4.883 3.960 0.117 0.000 0.288 100 G HA3 0.853 4.883 3.960 0.117 0.000 0.288 100 G C 0.376 175.261 174.900 -0.024 0.000 1.399 100 G CA 0.208 45.269 45.100 -0.064 0.000 0.859 100 G HN 2.376 nan 8.290 nan 0.000 0.479 101 G N -0.043 108.757 108.800 -0.000 0.000 2.669 101 G HA2 0.134 4.164 3.960 0.117 0.000 0.250 101 G HA3 0.134 4.164 3.960 0.117 0.000 0.250 101 G C 0.140 175.069 174.900 0.049 0.000 1.247 101 G CA 0.913 46.031 45.100 0.030 0.000 0.958 101 G HN 1.720 nan 8.290 nan 0.000 0.559 102 R N -0.677 119.866 120.500 0.071 0.000 2.707 102 R HA 0.729 5.139 4.340 0.117 0.000 0.272 102 R C -1.071 175.308 176.300 0.131 0.000 1.011 102 R CA -1.142 55.013 56.100 0.092 0.000 0.893 102 R CB 1.296 31.648 30.300 0.088 0.000 1.233 102 R HN 0.618 nan 8.270 nan 0.000 0.464 103 I N 4.619 125.282 120.570 0.155 0.000 2.330 103 I HA 0.213 4.453 4.170 0.117 0.000 0.286 103 I C 0.831 177.130 176.117 0.303 0.000 1.025 103 I CA -0.650 60.809 61.300 0.266 0.000 1.197 103 I CB 0.714 38.874 38.000 0.266 0.000 1.358 103 I HN 0.738 nan 8.210 nan 0.000 0.467 104 L N 4.435 125.836 121.223 0.296 0.000 5.712 104 L HA -0.359 4.051 4.340 0.117 0.000 0.053 104 L C 1.417 178.372 176.870 0.142 0.000 2.787 104 L CA 1.590 56.576 54.840 0.243 0.000 1.527 104 L CB -1.013 41.263 42.059 0.363 0.000 2.908 104 L HN 0.717 nan 8.230 nan 0.000 0.994 105 I N -1.149 119.477 120.570 0.094 0.000 3.684 105 I HA 0.298 4.538 4.170 0.117 0.000 0.304 105 I C 0.403 176.443 176.117 -0.128 0.000 1.278 105 I CA 0.408 61.696 61.300 -0.020 0.000 1.272 105 I CB 0.087 38.076 38.000 -0.019 0.000 1.029 105 I HN 0.165 nan 8.210 nan 0.000 0.458 106 L N 3.049 124.170 121.223 -0.170 0.000 2.333 106 L HA 0.594 5.004 4.340 0.117 0.000 0.280 106 L C -2.383 174.487 176.870 -0.001 0.000 1.004 106 L CA -2.064 52.673 54.840 -0.171 0.000 0.820 106 L CB 1.802 43.641 42.059 -0.367 0.000 1.247 106 L HN -0.120 nan 8.230 nan 0.000 0.416 107 P HA 0.228 nan 4.420 nan 0.000 0.269 107 P C -0.907 176.535 177.300 0.237 0.000 1.215 107 P CA 0.010 63.177 63.100 0.112 0.000 0.780 107 P CB 1.333 33.095 31.700 0.103 0.000 0.898 108 I N 0.179 120.839 120.570 0.151 0.000 2.686 108 I HA 0.509 4.749 4.170 0.117 0.000 0.295 108 I C -1.088 174.942 176.117 -0.145 0.000 1.114 108 I CA -0.380 60.921 61.300 0.002 0.000 1.038 108 I CB 2.416 40.396 38.000 -0.033 0.000 1.238 108 I HN 0.227 nan 8.210 nan 0.000 0.420 109 T N 4.171 118.447 114.554 -0.464 0.000 2.912 109 T HA 0.864 5.284 4.350 0.117 0.000 0.299 109 T C -0.890 173.558 174.700 -0.421 0.000 1.052 109 T CA -0.432 61.474 62.100 -0.323 0.000 0.996 109 T CB 1.541 70.304 68.868 -0.174 0.000 1.070 109 T HN 0.956 nan 8.240 nan 0.000 0.465 110 G N 1.997 110.656 108.800 -0.234 0.000 2.755 110 G HA2 0.536 4.566 3.960 0.117 0.000 0.297 110 G HA3 0.536 4.566 3.960 0.117 0.000 0.297 110 G C -2.191 172.464 174.900 -0.409 0.000 1.441 110 G CA -0.515 44.480 45.100 -0.175 0.000 0.964 110 G HN 0.618 nan 8.290 nan 0.000 0.540 111 D N 0.203 120.318 120.400 -0.475 0.000 2.319 111 D HA 0.592 5.302 4.640 0.117 0.000 0.237 111 D C 0.341 176.379 176.300 -0.437 0.000 1.353 111 D CA 0.706 54.340 54.000 -0.610 0.000 0.992 111 D CB 1.024 41.629 40.800 -0.325 0.000 1.368 111 D HN 0.997 nan 8.370 nan 0.000 0.564 112 G N 2.085 110.469 108.800 -0.692 0.000 2.562 112 G HA2 0.287 4.317 3.960 0.117 0.000 0.190 112 G HA3 0.287 4.317 3.960 0.117 0.000 0.190 112 G C -1.403 173.565 174.900 0.113 0.000 1.196 112 G CA -0.489 44.550 45.100 -0.101 0.000 0.986 112 G HN 0.195 nan 8.290 nan 0.000 0.512 113 Q N 0.121 120.118 119.800 0.329 0.000 2.306 113 Q HA 0.619 5.029 4.340 0.117 0.000 0.265 113 Q C -0.706 175.501 176.000 0.345 0.000 1.022 113 Q CA -0.476 55.521 55.803 0.323 0.000 0.853 113 Q CB 2.369 31.218 28.738 0.186 0.000 1.327 113 Q HN 0.630 nan 8.270 nan 0.000 0.449 114 M N 1.530 121.279 119.600 0.248 0.000 2.456 114 M HA 0.401 4.951 4.480 0.117 0.000 0.324 114 M C -1.122 175.223 176.300 0.074 0.000 1.124 114 M CA -0.374 54.984 55.300 0.097 0.000 0.959 114 M CB 1.516 34.180 32.600 0.108 0.000 1.692 114 M HN 0.368 nan 8.290 nan 0.000 0.444 115 K N 6.059 126.477 120.400 0.029 0.000 2.664 115 K HA 0.411 4.801 4.320 0.117 0.000 0.234 115 K C -2.019 174.551 176.600 -0.050 0.000 0.980 115 K CA -0.348 55.942 56.287 0.006 0.000 0.996 115 K CB 0.929 33.437 32.500 0.012 0.000 1.190 115 K HN 0.772 nan 8.250 nan 0.000 0.479 116 L N 4.448 125.623 121.223 -0.081 0.000 2.265 116 L HA 0.384 4.794 4.340 0.117 0.000 0.288 116 L C -0.115 176.646 176.870 -0.182 0.000 1.058 116 L CA -0.492 54.221 54.840 -0.211 0.000 0.809 116 L CB 1.071 43.000 42.059 -0.217 0.000 1.179 116 L HN 0.332 nan 8.230 nan 0.000 0.429 117 K N 5.747 126.013 120.400 -0.224 0.000 2.293 117 K HA 0.573 4.963 4.320 0.117 0.000 0.267 117 K C -1.077 175.400 176.600 -0.205 0.000 1.010 117 K CA -0.490 55.698 56.287 -0.166 0.000 0.875 117 K CB 1.768 34.189 32.500 -0.131 0.000 1.106 117 K HN 0.444 nan 8.250 nan 0.000 0.450 118 L N 3.381 124.514 121.223 -0.150 0.000 2.305 118 L HA 0.417 4.827 4.340 0.117 0.000 0.284 118 L C -0.343 176.468 176.870 -0.098 0.000 1.013 118 L CA -0.678 54.081 54.840 -0.135 0.000 0.819 118 L CB 1.411 43.420 42.059 -0.084 0.000 1.227 118 L HN 0.448 nan 8.230 nan 0.000 0.417 119 K N 3.173 123.496 120.400 -0.128 0.000 2.274 119 K HA 0.293 4.683 4.320 0.117 0.000 0.262 119 K C 0.103 176.685 176.600 -0.030 0.000 0.961 119 K CA -0.509 55.725 56.287 -0.089 0.000 0.833 119 K CB 0.768 33.186 32.500 -0.136 0.000 1.102 119 K HN 0.506 nan 8.250 nan 0.000 0.436 120 N N 3.286 122.002 118.700 0.027 0.000 2.708 120 N HA -0.232 4.578 4.740 0.117 0.000 0.255 120 N C -0.963 174.630 175.510 0.139 0.000 1.046 120 N CA 0.583 53.688 53.050 0.091 0.000 0.715 120 N CB -1.063 37.495 38.487 0.119 0.000 0.895 120 N HN 0.714 nan 8.380 nan 0.000 0.545 121 I N 1.222 121.842 120.570 0.083 0.000 2.441 121 I HA 0.167 4.407 4.170 0.117 0.000 0.287 121 I C 0.068 176.208 176.117 0.039 0.000 1.049 121 I CA -0.462 60.911 61.300 0.121 0.000 1.381 121 I CB 0.342 38.399 38.000 0.096 0.000 1.409 121 I HN 0.226 nan 8.210 nan 0.000 0.523 122 H N 8.002 127.101 119.070 0.048 0.000 2.459 122 H HA 0.454 5.080 4.556 0.117 0.000 0.332 122 H C -0.595 174.680 175.328 -0.088 0.000 1.094 122 H CA -0.713 55.323 56.048 -0.020 0.000 1.224 122 H CB 1.818 31.567 29.762 -0.021 0.000 1.449 122 H HN 0.413 nan 8.280 nan 0.000 0.484 123 I N 2.700 123.114 120.570 -0.261 0.000 2.474 123 I HA 0.077 4.317 4.170 0.117 0.000 0.294 123 I C 0.025 176.031 176.117 -0.186 0.000 1.005 123 I CA -0.472 60.631 61.300 -0.327 0.000 1.113 123 I CB 1.524 39.010 38.000 -0.856 0.000 1.289 123 I HN 0.648 nan 8.210 nan 0.000 0.436 124 H N 5.805 124.833 119.070 -0.070 0.000 2.792 124 H HA 0.552 5.178 4.556 0.116 0.000 0.298 124 H C -1.508 173.861 175.328 0.067 0.000 1.042 124 H CA -0.503 55.551 56.048 0.009 0.000 1.300 124 H CB 1.105 30.871 29.762 0.006 0.000 1.431 124 H HN 0.452 nan 8.280 nan 0.000 0.496 125 L N 5.953 127.053 121.223 -0.206 0.000 2.309 125 L HA 0.566 4.976 4.340 0.117 0.000 0.282 125 L C -1.296 175.420 176.870 -0.256 0.000 1.036 125 L CA -0.594 54.194 54.840 -0.086 0.000 0.806 125 L CB 1.349 43.493 42.059 0.142 0.000 1.220 125 L HN 0.498 nan 8.230 nan 0.000 0.429 126 V N 5.699 125.527 119.914 -0.144 0.000 2.483 126 V HA 0.535 4.724 4.120 0.117 0.000 0.297 126 V C -0.518 175.531 176.094 -0.074 0.000 1.027 126 V CA -0.691 61.529 62.300 -0.132 0.000 0.855 126 V CB 1.794 33.565 31.823 -0.085 0.000 0.995 126 V HN 0.530 nan 8.190 nan 0.000 0.424 127 V N 3.881 123.709 119.914 -0.143 0.000 2.513 127 V HA 0.608 4.798 4.120 0.117 0.000 0.299 127 V C 0.280 176.276 176.094 -0.163 0.000 1.035 127 V CA -0.448 61.744 62.300 -0.179 0.000 0.889 127 V CB 2.334 33.853 31.823 -0.506 0.000 0.988 127 V HN 0.996 nan 8.190 nan 0.000 0.440 128 S N 4.473 120.127 115.700 -0.077 0.000 2.525 128 S HA 0.838 5.377 4.470 0.117 0.000 0.290 128 S C -0.919 173.711 174.600 0.050 0.000 1.152 128 S CA -0.569 57.602 58.200 -0.048 0.000 1.072 128 S CB 1.297 64.467 63.200 -0.049 0.000 1.027 128 S HN 0.924 nan 8.310 nan 0.000 0.500 129 Y N -0.840 119.450 120.300 -0.016 0.000 2.588 129 Y HA 0.866 5.485 4.550 0.116 0.000 0.343 129 Y C -0.986 174.989 175.900 0.124 0.000 1.065 129 Y CA -1.215 56.944 58.100 0.099 0.000 1.038 129 Y CB 1.168 39.713 38.460 0.142 0.000 1.297 129 Y HN 0.621 nan 8.280 nan 0.000 0.467 130 E N 2.044 122.396 120.200 0.253 0.000 2.238 130 E HA 0.469 4.888 4.350 0.117 0.000 0.267 130 E C -1.213 175.626 176.600 0.399 0.000 0.887 130 E CA -0.939 55.563 56.400 0.169 0.000 0.769 130 E CB 1.356 31.122 29.700 0.110 0.000 1.187 130 E HN 0.702 nan 8.360 nan 0.000 0.416 131 M N 2.685 122.493 119.600 0.346 0.000 2.162 131 M HA 0.272 4.822 4.480 0.117 0.000 0.356 131 M C -0.747 175.660 176.300 0.179 0.000 1.303 131 M CA 0.386 55.860 55.300 0.291 0.000 1.116 131 M CB 0.353 33.102 32.600 0.249 0.000 1.632 131 M HN 0.442 nan 8.290 nan 0.000 0.469 132 E N 2.057 122.355 120.200 0.164 0.000 2.241 132 E HA 0.288 4.708 4.350 0.117 0.000 0.263 132 E C -0.928 175.740 176.600 0.115 0.000 0.882 132 E CA -0.671 55.806 56.400 0.128 0.000 0.769 132 E CB 2.744 32.522 29.700 0.130 0.000 1.185 132 E HN 0.416 nan 8.360 nan 0.000 0.415 133 K N 2.888 123.332 120.400 0.073 0.000 2.298 133 K HA 0.032 4.422 4.320 0.117 0.000 0.280 133 K C -0.229 176.420 176.600 0.082 0.000 1.032 133 K CA -0.262 56.054 56.287 0.049 0.000 0.958 133 K CB 0.535 33.049 32.500 0.024 0.000 0.978 133 K HN 0.499 nan 8.250 nan 0.000 0.472 134 D N 2.785 123.249 120.400 0.107 0.000 2.506 134 D HA 0.139 4.849 4.640 0.117 0.000 0.272 134 D C 0.794 177.129 176.300 0.058 0.000 1.214 134 D CA -0.264 53.801 54.000 0.109 0.000 1.067 134 D CB 0.539 41.444 40.800 0.175 0.000 1.117 134 D HN 0.380 nan 8.370 nan 0.000 0.578 135 A N -0.677 122.170 122.820 0.044 0.000 2.024 135 A HA -0.148 4.242 4.320 0.117 0.000 0.220 135 A C 1.589 179.186 177.584 0.023 0.000 1.164 135 A CA 1.216 53.270 52.037 0.028 0.000 0.643 135 A CB -0.519 18.493 19.000 0.021 0.000 0.806 135 A HN 0.543 nan 8.150 nan 0.000 0.451 136 E N -1.767 118.449 120.200 0.026 0.000 2.501 136 E HA 0.269 4.688 4.350 0.117 0.000 0.201 136 E C 0.908 177.513 176.600 0.009 0.000 1.016 136 E CA 0.561 56.970 56.400 0.016 0.000 0.920 136 E CB 0.293 30.003 29.700 0.016 0.000 1.023 136 E HN 0.753 nan 8.360 nan 0.000 0.474 137 G N 0.923 109.729 108.800 0.010 0.000 2.144 137 G HA2 -0.243 3.787 3.960 0.117 0.000 0.218 137 G HA3 -0.243 3.787 3.960 0.117 0.000 0.218 137 G C 0.262 175.140 174.900 -0.037 0.000 0.988 137 G CA 0.146 45.242 45.100 -0.007 0.000 0.659 137 G HN 0.128 nan 8.290 nan 0.000 0.522 138 V N 1.884 121.767 119.914 -0.052 0.000 2.385 138 V HA 0.311 4.501 4.120 0.117 0.000 0.269 138 V C 0.288 176.185 176.094 -0.329 0.000 1.043 138 V CA -0.998 61.198 62.300 -0.174 0.000 0.906 138 V CB 1.458 33.184 31.823 -0.163 0.000 0.995 138 V HN 0.288 nan 8.190 nan 0.000 0.467 139 D N 4.263 124.485 120.400 -0.296 0.000 2.417 139 D HA 0.186 4.896 4.640 0.117 0.000 0.250 139 D C -0.215 175.816 176.300 -0.449 0.000 1.166 139 D CA 0.403 54.257 54.000 -0.243 0.000 0.881 139 D CB 0.504 41.233 40.800 -0.118 0.000 1.164 139 D HN 0.539 nan 8.370 nan 0.000 0.467 140 H N 0.389 119.457 119.070 -0.004 0.000 2.622 140 H HA 0.267 4.893 4.556 0.117 0.000 0.363 140 H C -0.353 174.999 175.328 0.039 0.000 1.151 140 H CA -0.769 55.266 56.048 -0.022 0.000 1.184 140 H CB 1.657 31.387 29.762 -0.055 0.000 1.643 140 H HN 0.032 nan 8.280 nan 0.000 0.531 141 V N 4.468 124.473 119.914 0.151 0.000 2.427 141 V HA 0.037 4.227 4.120 0.117 0.000 0.268 141 V C 0.421 176.622 176.094 0.178 0.000 1.046 141 V CA -0.177 62.238 62.300 0.191 0.000 0.970 141 V CB 0.076 31.992 31.823 0.156 0.000 1.001 141 V HN 0.432 nan 8.190 nan 0.000 0.476 142 I N 5.935 126.683 120.570 0.296 0.000 2.328 142 I HA 0.370 4.610 4.170 0.117 0.000 0.287 142 I C -0.049 176.339 176.117 0.451 0.000 1.012 142 I CA -0.581 60.870 61.300 0.251 0.000 1.195 142 I CB 0.982 39.097 38.000 0.192 0.000 1.350 142 I HN 0.329 nan 8.210 nan 0.000 0.464 143 F N 6.449 126.467 119.950 0.113 0.000 2.471 143 F HA 0.241 4.837 4.527 0.114 0.000 0.353 143 F C 1.499 177.464 175.800 0.276 0.000 1.113 143 F CA 0.041 58.150 58.000 0.181 0.000 1.262 143 F CB 0.641 39.611 39.000 -0.050 0.000 1.146 143 F HN 0.387 nan 8.300 nan 0.000 0.578 144 K N 1.767 122.461 120.400 0.491 0.000 2.362 144 K HA 0.245 4.635 4.320 0.117 0.000 0.203 144 K C 0.007 176.813 176.600 0.344 0.000 1.198 144 K CA 0.524 57.023 56.287 0.353 0.000 0.908 144 K CB 0.548 33.161 32.500 0.187 0.000 1.236 144 K HN 0.505 nan 8.250 nan 0.000 0.487 145 K N -0.213 120.329 120.400 0.237 0.000 2.548 145 K HA 0.385 4.775 4.320 0.117 0.000 0.282 145 K C -1.515 175.003 176.600 -0.138 0.000 1.006 145 K CA -0.943 55.312 56.287 -0.054 0.000 0.892 145 K CB 2.539 34.975 32.500 -0.107 0.000 1.499 145 K HN -0.045 nan 8.250 nan 0.000 0.433 146 Y N -2.475 117.559 120.300 -0.443 0.000 2.597 146 Y HA 0.678 5.297 4.550 0.115 0.000 0.340 146 Y C -0.972 174.793 175.900 -0.225 0.000 1.097 146 Y CA -1.072 56.816 58.100 -0.353 0.000 1.037 146 Y CB 1.607 39.765 38.460 -0.504 0.000 1.305 146 Y HN 0.572 nan 8.280 nan 0.000 0.463 147 T N -0.133 114.419 114.554 -0.002 0.000 2.907 147 T HA 0.743 5.163 4.350 0.117 0.000 0.292 147 T C -1.610 173.184 174.700 0.158 0.000 1.043 147 T CA -0.917 61.190 62.100 0.011 0.000 1.003 147 T CB 1.683 70.543 68.868 -0.012 0.000 1.084 147 T HN 1.190 nan 8.240 nan 0.000 0.483 148 V N 2.448 122.469 119.914 0.179 0.000 2.733 148 V HA 0.774 4.964 4.120 0.117 0.000 0.306 148 V C -0.464 175.742 176.094 0.186 0.000 1.084 148 V CA -0.167 62.247 62.300 0.191 0.000 0.905 148 V CB 2.075 34.036 31.823 0.230 0.000 1.010 148 V HN 1.449 nan 8.190 nan 0.000 0.424 149 T N 3.626 118.294 114.554 0.190 0.000 2.942 149 T HA 0.892 5.312 4.350 0.117 0.000 0.289 149 T C -0.715 174.110 174.700 0.209 0.000 1.044 149 T CA -0.609 61.586 62.100 0.157 0.000 1.023 149 T CB 1.896 70.799 68.868 0.059 0.000 1.123 149 T HN 1.209 nan 8.240 nan 0.000 0.512 150 F N -1.138 118.824 119.950 0.021 0.000 2.626 150 F HA 0.840 5.446 4.527 0.132 0.000 0.311 150 F C -1.830 173.983 175.800 0.021 0.000 1.088 150 F CA -1.031 56.975 58.000 0.011 0.000 0.949 150 F CB 1.972 40.978 39.000 0.009 0.000 1.322 150 F HN 0.625 nan 8.300 nan 0.000 0.461 151 D N 1.995 122.457 120.400 0.103 0.000 2.613 151 D HA 0.327 5.037 4.640 0.117 0.000 0.230 151 D C -1.743 174.692 176.300 0.225 0.000 1.365 151 D CA -0.232 53.780 54.000 0.020 0.000 0.976 151 D CB 2.240 43.014 40.800 -0.044 0.000 1.415 151 D HN 0.536 nan 8.370 nan 0.000 0.589 152 V N 6.210 126.310 119.914 0.309 0.000 2.372 152 V HA 0.213 4.403 4.120 0.117 0.000 0.261 152 V C 1.619 177.922 176.094 0.349 0.000 1.055 152 V CA -0.108 62.392 62.300 0.334 0.000 0.930 152 V CB 1.048 33.115 31.823 0.407 0.000 1.031 152 V HN 0.473 nan 8.190 nan 0.000 0.479 153 K N 2.065 122.619 120.400 0.257 0.000 2.128 153 K HA -0.006 4.384 4.320 0.117 0.000 0.202 153 K C 0.815 177.564 176.600 0.249 0.000 1.050 153 K CA 0.988 57.408 56.287 0.221 0.000 0.966 153 K CB 0.281 32.854 32.500 0.123 0.000 0.759 153 K HN 0.582 nan 8.250 nan 0.000 0.454 154 D N -0.214 120.242 120.400 0.093 0.000 2.290 154 D HA 0.037 4.747 4.640 0.117 0.000 0.224 154 D C 0.320 176.405 176.300 -0.358 0.000 0.967 154 D CA 0.718 54.702 54.000 -0.027 0.000 0.893 154 D CB 0.394 41.167 40.800 -0.046 0.000 1.037 154 D HN 0.067 nan 8.370 nan 0.000 0.477 155 N N -0.931 117.327 118.700 -0.737 0.000 3.265 155 N HA 0.404 5.214 4.740 0.117 0.000 0.235 155 N C -2.135 172.782 175.510 -0.987 0.000 1.343 155 N CA -0.359 51.847 53.050 -1.407 0.000 0.904 155 N CB 1.389 39.429 38.487 -0.745 0.000 1.492 155 N HN 0.001 nan 8.380 nan 0.000 0.504 156 A N 1.782 124.020 122.820 -0.971 0.000 2.427 156 A HA 0.578 4.968 4.320 0.117 0.000 0.298 156 A C -1.422 175.957 177.584 -0.341 0.000 1.036 156 A CA -0.485 51.301 52.037 -0.418 0.000 0.701 156 A CB 1.596 20.551 19.000 -0.075 0.000 1.250 156 A HN 0.597 nan 8.150 nan 0.000 0.412 157 Q N 0.815 120.369 119.800 -0.410 0.000 2.337 157 Q HA 0.635 5.045 4.340 0.117 0.000 0.266 157 Q C -1.712 174.060 176.000 -0.379 0.000 1.023 157 Q CA -0.208 55.460 55.803 -0.225 0.000 0.829 157 Q CB 2.449 31.106 28.738 -0.134 0.000 1.306 157 Q HN 0.644 nan 8.270 nan 0.000 0.449 158 F N 0.541 120.498 119.950 0.011 0.000 2.426 158 F HA 0.584 5.180 4.527 0.115 0.000 0.348 158 F C 0.706 176.507 175.800 0.001 0.000 1.124 158 F CA -0.796 57.208 58.000 0.007 0.000 1.008 158 F CB 1.831 40.845 39.000 0.024 0.000 1.139 158 F HN 0.548 nan 8.300 nan 0.000 0.452 159 G N 5.031 113.889 108.800 0.098 0.000 2.605 159 G HA2 0.677 4.707 3.960 0.117 0.000 0.304 159 G HA3 0.677 4.707 3.960 0.117 0.000 0.304 159 G C -1.412 173.506 174.900 0.031 0.000 1.333 159 G CA -0.488 44.653 45.100 0.069 0.000 0.973 159 G HN 0.564 nan 8.290 nan 0.000 0.507 160 L N 2.728 123.966 121.223 0.026 0.000 2.404 160 L HA 0.473 4.883 4.340 0.117 0.000 0.272 160 L C 0.533 177.468 176.870 0.108 0.000 0.980 160 L CA -0.869 53.932 54.840 -0.064 0.000 0.836 160 L CB 2.481 44.396 42.059 -0.240 0.000 1.238 160 L HN 0.641 nan 8.230 nan 0.000 0.408 161 T N -0.965 113.724 114.554 0.225 0.000 2.922 161 T HA 0.301 4.721 4.350 0.117 0.000 0.285 161 T C 0.655 175.488 174.700 0.223 0.000 1.005 161 T CA -0.431 61.789 62.100 0.200 0.000 1.061 161 T CB 1.257 70.219 68.868 0.157 0.000 1.007 161 T HN 0.637 nan 8.240 nan 0.000 0.502 162 N N 0.311 119.094 118.700 0.138 0.000 2.727 162 N HA -0.146 4.664 4.740 0.117 0.000 0.249 162 N C -0.608 174.945 175.510 0.071 0.000 1.048 162 N CA 0.333 53.437 53.050 0.090 0.000 0.714 162 N CB -1.830 36.681 38.487 0.040 0.000 0.959 162 N HN 0.748 nan 8.380 nan 0.000 0.544 163 L N 0.135 121.421 121.223 0.104 0.000 2.461 163 L HA 0.170 4.580 4.340 0.117 0.000 0.272 163 L C 0.823 177.712 176.870 0.032 0.000 1.197 163 L CA -0.232 54.576 54.840 -0.054 0.000 0.836 163 L CB -0.016 42.044 42.059 0.003 0.000 1.105 163 L HN 0.272 nan 8.230 nan 0.000 0.477 164 F N 2.479 122.460 119.950 0.051 0.000 3.074 164 F HA -0.269 4.332 4.527 0.124 0.000 0.287 164 F C 0.951 176.763 175.800 0.021 0.000 0.932 164 F CA 0.456 58.474 58.000 0.029 0.000 0.995 164 F CB -2.239 36.777 39.000 0.027 0.000 0.966 164 F HN 0.727 nan 8.300 nan 0.000 0.721 165 N N -0.707 118.047 118.700 0.090 0.000 2.708 165 N HA -0.212 4.598 4.740 0.117 0.000 0.251 165 N C 1.307 176.866 175.510 0.081 0.000 1.017 165 N CA 1.949 55.036 53.050 0.062 0.000 0.742 165 N CB -1.192 37.325 38.487 0.050 0.000 0.943 165 N HN 1.399 nan 8.380 nan 0.000 0.539 166 G N -0.557 108.305 108.800 0.103 0.000 2.195 166 G HA2 -0.333 3.697 3.960 0.117 0.000 0.246 166 G HA3 -0.333 3.697 3.960 0.117 0.000 0.246 166 G C -0.058 174.904 174.900 0.103 0.000 0.984 166 G CA 0.193 45.348 45.100 0.092 0.000 0.633 166 G HN 0.607 nan 8.290 nan 0.000 0.525 167 N N 1.107 119.886 118.700 0.132 0.000 2.406 167 N HA 0.118 4.928 4.740 0.117 0.000 0.274 167 N C 1.518 177.080 175.510 0.086 0.000 1.249 167 N CA 0.767 53.872 53.050 0.092 0.000 0.951 167 N CB 0.572 39.101 38.487 0.069 0.000 1.241 167 N HN 0.560 nan 8.380 nan 0.000 0.485 168 K N 3.477 123.913 120.400 0.060 0.000 2.044 168 K HA -0.219 4.171 4.320 0.117 0.000 0.210 168 K C 1.407 178.024 176.600 0.028 0.000 1.049 168 K CA 1.520 57.840 56.287 0.054 0.000 0.927 168 K CB 0.080 32.604 32.500 0.039 0.000 0.713 168 K HN 0.588 nan 8.250 nan 0.000 0.443 169 E N 0.280 120.476 120.200 -0.007 0.000 2.049 169 E HA -0.227 4.193 4.350 0.117 0.000 0.198 169 E C 2.088 178.632 176.600 -0.093 0.000 1.007 169 E CA 1.751 58.126 56.400 -0.042 0.000 0.809 169 E CB -0.088 29.578 29.700 -0.057 0.000 0.749 169 E HN 0.317 nan 8.360 nan 0.000 0.450 170 L N 0.061 121.175 121.223 -0.182 0.000 2.093 170 L HA -0.159 4.251 4.340 0.117 0.000 0.208 170 L C 2.712 179.405 176.870 -0.296 0.000 1.085 170 L CA 0.947 55.505 54.840 -0.470 0.000 0.755 170 L CB -0.365 41.130 42.059 -0.940 0.000 0.904 170 L HN 0.150 nan 8.230 nan 0.000 0.435 171 S N -0.209 115.536 115.700 0.075 0.000 2.355 171 S HA -0.201 4.339 4.470 0.117 0.000 0.222 171 S C 1.656 176.358 174.600 0.170 0.000 1.031 171 S CA 1.546 59.926 58.200 0.299 0.000 0.993 171 S CB -0.188 63.174 63.200 0.269 0.000 0.859 171 S HN 0.361 nan 8.310 nan 0.000 0.453 172 D N 1.035 121.492 120.400 0.094 0.000 2.106 172 D HA -0.088 4.622 4.640 0.117 0.000 0.191 172 D C 2.154 178.499 176.300 0.075 0.000 0.997 172 D CA 1.928 55.974 54.000 0.077 0.000 0.834 172 D CB -1.175 39.654 40.800 0.048 0.000 0.956 172 D HN 0.453 nan 8.370 nan 0.000 0.448 173 T N 0.734 115.305 114.554 0.029 0.000 2.699 173 T HA -0.240 4.180 4.350 0.117 0.000 0.268 173 T C 1.853 176.613 174.700 0.100 0.000 1.036 173 T CA 1.725 63.840 62.100 0.026 0.000 1.147 173 T CB -0.240 68.587 68.868 -0.068 0.000 0.862 173 T HN 0.077 nan 8.240 nan 0.000 0.446 174 M N 0.701 120.381 119.600 0.134 0.000 2.123 174 M HA 0.134 4.684 4.480 0.117 0.000 0.263 174 M C 1.899 178.349 176.300 0.250 0.000 1.069 174 M CA 1.460 56.908 55.300 0.247 0.000 1.133 174 M CB -0.694 32.154 32.600 0.414 0.000 1.356 174 M HN 0.178 nan 8.290 nan 0.000 0.415 175 L N -1.016 120.325 121.223 0.197 0.000 2.027 175 L HA -0.194 4.216 4.340 0.117 0.000 0.206 175 L C 2.203 179.166 176.870 0.155 0.000 1.074 175 L CA 1.731 56.670 54.840 0.164 0.000 0.745 175 L CB -1.287 40.862 42.059 0.150 0.000 0.898 175 L HN 0.309 nan 8.230 nan 0.000 0.433 176 T N 0.021 114.666 114.554 0.151 0.000 2.665 176 T HA -0.278 4.142 4.350 0.117 0.000 0.268 176 T C 1.600 176.397 174.700 0.161 0.000 1.035 176 T CA 1.842 64.027 62.100 0.142 0.000 1.151 176 T CB -0.484 68.460 68.868 0.126 0.000 0.862 176 T HN 0.226 nan 8.240 nan 0.000 0.438 177 F N 1.653 121.624 119.950 0.036 0.000 2.102 177 F HA -0.028 4.568 4.527 0.114 0.000 0.298 177 F C 1.962 177.752 175.800 -0.015 0.000 1.105 177 F CA 1.063 59.073 58.000 0.016 0.000 1.239 177 F CB -0.526 38.482 39.000 0.014 0.000 0.991 177 F HN 0.059 nan 8.300 nan 0.000 0.474 178 L N 0.075 121.228 121.223 -0.117 0.000 2.017 178 L HA -0.261 4.149 4.340 0.117 0.000 0.208 178 L C 2.275 179.017 176.870 -0.212 0.000 1.073 178 L CA 1.387 55.974 54.840 -0.421 0.000 0.745 178 L CB -0.903 40.795 42.059 -0.601 0.000 0.894 178 L HN 0.173 nan 8.230 nan 0.000 0.432 179 N N -0.136 118.613 118.700 0.082 0.000 2.188 179 N HA -0.177 4.633 4.740 0.117 0.000 0.184 179 N C 1.878 177.543 175.510 0.259 0.000 1.018 179 N CA 1.118 54.335 53.050 0.278 0.000 0.858 179 N CB -0.199 38.425 38.487 0.229 0.000 0.989 179 N HN 0.464 nan 8.380 nan 0.000 0.426 180 Q N 0.478 120.332 119.800 0.090 0.000 2.079 180 Q HA 0.060 4.470 4.340 0.117 0.000 0.200 180 Q C 0.249 176.220 176.000 -0.048 0.000 0.974 180 Q CA 0.804 56.640 55.803 0.056 0.000 0.840 180 Q CB -0.001 28.739 28.738 0.003 0.000 0.898 180 Q HN 0.424 nan 8.270 nan 0.000 0.430 181 N N 0.681 119.241 118.700 -0.233 0.000 2.558 181 N HA -0.001 4.809 4.740 0.117 0.000 0.281 181 N C 0.769 176.136 175.510 -0.238 0.000 1.219 181 N CA -0.081 52.769 53.050 -0.334 0.000 0.942 181 N CB 0.147 38.327 38.487 -0.512 0.000 1.241 181 N HN 0.469 nan 8.380 nan 0.000 0.511 182 W N 1.027 122.309 121.300 -0.030 0.000 2.363 182 W HA -0.111 4.617 4.660 0.114 0.000 0.296 182 W C 1.463 178.069 176.519 0.145 0.000 1.212 182 W CA 0.467 57.916 57.345 0.173 0.000 1.260 182 W CB -0.575 29.057 29.460 0.286 0.000 1.131 182 W HN -0.018 nan 8.180 nan 0.000 0.530 183 K N 1.407 121.296 120.400 -0.852 0.000 2.002 183 K HA -0.264 4.126 4.320 0.117 0.000 0.209 183 K C 2.477 178.905 176.600 -0.287 0.000 1.048 183 K CA 2.534 58.348 56.287 -0.788 0.000 0.930 183 K CB -1.092 30.657 32.500 -1.252 0.000 0.714 183 K HN 0.317 nan 8.250 nan 0.000 0.438 184 Q N -0.126 119.488 119.800 -0.308 0.000 2.096 184 Q HA -0.145 4.265 4.340 0.117 0.000 0.204 184 Q C 1.762 177.672 176.000 -0.150 0.000 0.982 184 Q CA 2.033 57.708 55.803 -0.214 0.000 0.850 184 Q CB -0.032 28.576 28.738 -0.217 0.000 0.901 184 Q HN 0.184 nan 8.270 nan 0.000 0.422 185 V N 1.112 120.984 119.914 -0.069 0.000 2.427 185 V HA -0.241 3.949 4.120 0.117 0.000 0.248 185 V C 2.572 178.783 176.094 0.194 0.000 1.051 185 V CA 1.721 64.055 62.300 0.058 0.000 1.048 185 V CB -0.695 31.171 31.823 0.072 0.000 0.666 185 V HN 0.614 nan 8.190 nan 0.000 0.456 186 S N 0.096 115.965 115.700 0.281 0.000 2.370 186 S HA -0.264 4.276 4.470 0.117 0.000 0.226 186 S C 1.825 176.601 174.600 0.293 0.000 1.033 186 S CA 1.811 60.221 58.200 0.349 0.000 1.011 186 S CB -0.473 62.996 63.200 0.449 0.000 0.852 186 S HN 0.710 nan 8.310 nan 0.000 0.457 187 E N 0.481 120.737 120.200 0.093 0.000 2.208 187 E HA -0.040 4.380 4.350 0.117 0.000 0.193 187 E C 2.165 178.693 176.600 -0.120 0.000 0.988 187 E CA 0.765 57.156 56.400 -0.016 0.000 0.828 187 E CB -0.025 29.599 29.700 -0.127 0.000 0.763 187 E HN 0.581 nan 8.360 nan 0.000 0.478 188 E N -0.307 119.705 120.200 -0.314 0.000 2.112 188 E HA -0.078 4.342 4.350 0.117 0.000 0.190 188 E C 0.937 177.093 176.600 -0.740 0.000 0.979 188 E CA 0.903 56.882 56.400 -0.701 0.000 0.814 188 E CB 0.178 29.098 29.700 -1.300 0.000 0.762 188 E HN 0.247 nan 8.360 nan 0.000 0.460 189 F N -1.501 118.421 119.950 -0.046 0.000 2.781 189 F HA 0.334 4.934 4.527 0.121 0.000 0.322 189 F C 1.796 177.485 175.800 -0.185 0.000 1.108 189 F CA -0.090 57.770 58.000 -0.233 0.000 1.179 189 F CB 0.160 39.094 39.000 -0.111 0.000 1.072 189 F HN -0.068 nan 8.300 nan 0.000 0.545 190 G N 0.307 109.164 108.800 0.095 0.000 2.464 190 G HA2 -0.184 3.846 3.960 0.117 0.000 0.217 190 G HA3 -0.184 3.846 3.960 0.117 0.000 0.217 190 G C 1.736 176.469 174.900 -0.278 0.000 1.138 190 G CA 0.623 45.645 45.100 -0.130 0.000 0.793 190 G HN 0.295 nan 8.290 nan 0.000 0.539 191 K N 1.108 121.504 120.400 -0.007 0.000 2.009 191 K HA -0.068 4.322 4.320 0.117 0.000 0.210 191 K C 0.017 176.569 176.600 -0.080 0.000 1.049 191 K CA 1.481 57.786 56.287 0.031 0.000 0.929 191 K CB -0.490 32.069 32.500 0.098 0.000 0.714 191 K HN 0.226 nan 8.250 nan 0.000 0.440 192 P HA -0.125 nan 4.420 nan 0.000 0.218 192 P C 1.438 178.601 177.300 -0.228 0.000 1.149 192 P CA 1.035 64.072 63.100 -0.106 0.000 0.817 192 P CB 0.017 31.710 31.700 -0.011 0.000 0.785 193 V N 0.588 120.417 119.914 -0.142 0.000 2.270 193 V HA -0.215 3.975 4.120 0.117 0.000 0.245 193 V C 2.871 178.847 176.094 -0.197 0.000 1.043 193 V CA 2.059 64.276 62.300 -0.139 0.000 1.014 193 V CB -1.176 30.654 31.823 0.013 0.000 0.645 193 V HN 0.052 nan 8.190 nan 0.000 0.447 194 M N -0.081 119.389 119.600 -0.218 0.000 2.106 194 M HA -0.271 4.279 4.480 0.117 0.000 0.259 194 M C 2.158 178.412 176.300 -0.077 0.000 1.068 194 M CA 2.087 57.288 55.300 -0.166 0.000 1.100 194 M CB -0.261 32.207 32.600 -0.220 0.000 1.351 194 M HN 0.407 nan 8.290 nan 0.000 0.404 195 E N -0.005 120.145 120.200 -0.084 0.000 2.106 195 E HA -0.137 4.283 4.350 0.117 0.000 0.192 195 E C 2.021 178.578 176.600 -0.072 0.000 0.984 195 E CA 1.008 57.392 56.400 -0.026 0.000 0.806 195 E CB -0.159 29.525 29.700 -0.026 0.000 0.750 195 E HN 0.683 nan 8.360 nan 0.000 0.458 196 A N 1.613 124.292 122.820 -0.235 0.000 1.883 196 A HA -0.191 4.199 4.320 0.117 0.000 0.217 196 A C 2.368 179.908 177.584 -0.074 0.000 1.186 196 A CA 1.947 53.831 52.037 -0.256 0.000 0.624 196 A CB -0.606 18.011 19.000 -0.639 0.000 0.822 196 A HN 0.306 nan 8.150 nan 0.000 0.444 197 A N -0.434 122.355 122.820 -0.052 0.000 1.872 197 A HA 0.273 4.663 4.320 0.117 0.000 0.214 197 A C 2.540 180.140 177.584 0.026 0.000 1.187 197 A CA 1.893 53.934 52.037 0.006 0.000 0.614 197 A CB -1.120 17.888 19.000 0.013 0.000 0.826 197 A HN 1.076 nan 8.150 nan 0.000 0.442 198 A N 1.172 124.007 122.820 0.025 0.000 1.883 198 A HA -0.232 4.158 4.320 0.117 0.000 0.217 198 A C 2.132 179.708 177.584 -0.013 0.000 1.186 198 A CA 2.284 54.318 52.037 -0.005 0.000 0.624 198 A CB -0.623 18.402 19.000 0.042 0.000 0.822 198 A HN 0.726 nan 8.150 nan 0.000 0.444 199 K N -0.308 120.166 120.400 0.122 0.000 2.097 199 K HA -0.162 4.228 4.320 0.117 0.000 0.206 199 K C 2.013 178.721 176.600 0.180 0.000 1.049 199 K CA 1.766 58.186 56.287 0.221 0.000 0.933 199 K CB -0.258 32.371 32.500 0.215 0.000 0.717 199 K HN 0.367 nan 8.250 nan 0.000 0.442 200 K N 0.843 121.308 120.400 0.109 0.000 2.062 200 K HA 0.005 4.395 4.320 0.117 0.000 0.205 200 K C 2.106 178.754 176.600 0.078 0.000 1.051 200 K CA 1.192 57.531 56.287 0.085 0.000 0.941 200 K CB -0.067 32.465 32.500 0.054 0.000 0.719 200 K HN 0.158 nan 8.250 nan 0.000 0.440 201 I N 0.241 120.855 120.570 0.072 0.000 2.226 201 I HA -0.263 3.977 4.170 0.117 0.000 0.245 201 I C 2.087 178.279 176.117 0.124 0.000 1.100 201 I CA 1.054 62.403 61.300 0.082 0.000 1.374 201 I CB -0.223 37.821 38.000 0.073 0.000 1.057 201 I HN 0.154 nan 8.210 nan 0.000 0.413 202 F N 1.908 121.824 119.950 -0.056 0.000 2.134 202 F HA -0.240 4.354 4.527 0.113 0.000 0.299 202 F C 2.554 178.417 175.800 0.105 0.000 1.097 202 F CA 1.809 59.787 58.000 -0.037 0.000 1.264 202 F CB -0.284 38.540 39.000 -0.294 0.000 1.001 202 F HN -0.134 nan 8.300 nan 0.000 0.479 203 K N 0.337 120.838 120.400 0.169 0.000 2.044 203 K HA -0.255 4.135 4.320 0.117 0.000 0.210 203 K C 1.884 178.504 176.600 0.034 0.000 1.049 203 K CA 2.094 58.439 56.287 0.097 0.000 0.927 203 K CB -0.415 32.161 32.500 0.126 0.000 0.713 203 K HN 0.369 nan 8.250 nan 0.000 0.443 204 N N 0.428 119.165 118.700 0.061 0.000 2.300 204 N HA -0.074 4.736 4.740 0.117 0.000 0.179 204 N C 2.008 177.669 175.510 0.251 0.000 1.016 204 N CA 1.201 54.324 53.050 0.121 0.000 0.876 204 N CB -0.025 38.482 38.487 0.033 0.000 0.979 204 N HN 0.261 nan 8.380 nan 0.000 0.432 205 I N 1.632 122.299 120.570 0.162 0.000 2.202 205 I HA -0.249 3.991 4.170 0.117 0.000 0.242 205 I C 2.603 178.533 176.117 -0.312 0.000 1.091 205 I CA 1.085 62.354 61.300 -0.052 0.000 1.368 205 I CB -0.215 37.676 38.000 -0.182 0.000 1.058 205 I HN 0.070 nan 8.210 nan 0.000 0.410 206 K N 0.431 120.581 120.400 -0.416 0.000 2.063 206 K HA -0.306 4.084 4.320 0.117 0.000 0.208 206 K C 2.279 178.764 176.600 -0.191 0.000 1.048 206 K CA 1.976 58.010 56.287 -0.421 0.000 0.928 206 K CB -0.225 32.045 32.500 -0.384 0.000 0.713 206 K HN 0.331 nan 8.250 nan 0.000 0.442 207 H N -0.625 118.375 119.070 -0.116 0.000 2.321 207 H HA -0.160 4.467 4.556 0.118 0.000 0.300 207 H C 1.808 177.120 175.328 -0.025 0.000 1.087 207 H CA 2.261 58.284 56.048 -0.042 0.000 1.319 207 H CB -0.354 29.419 29.762 0.019 0.000 1.379 207 H HN 0.271 nan 8.280 nan 0.000 0.501 208 F N 0.597 120.488 119.950 -0.099 0.000 2.075 208 F HA -0.136 4.462 4.527 0.118 0.000 0.297 208 F C 2.111 177.765 175.800 -0.245 0.000 1.113 208 F CA 1.520 59.444 58.000 -0.126 0.000 1.218 208 F CB -0.554 38.476 39.000 0.050 0.000 0.984 208 F HN 0.175 nan 8.300 nan 0.000 0.472 209 L N -0.093 120.941 121.223 -0.315 0.000 2.083 209 L HA -0.192 4.218 4.340 0.117 0.000 0.209 209 L C 2.716 179.372 176.870 -0.357 0.000 1.083 209 L CA 1.068 55.662 54.840 -0.410 0.000 0.752 209 L CB -1.215 40.543 42.059 -0.503 0.000 0.899 209 L HN 0.248 nan 8.230 nan 0.000 0.433 210 A N 0.776 123.377 122.820 -0.365 0.000 2.076 210 A HA -0.224 4.166 4.320 0.117 0.000 0.220 210 A C 2.323 179.498 177.584 -0.681 0.000 1.160 210 A CA 2.081 53.882 52.037 -0.393 0.000 0.653 210 A CB -0.345 18.477 19.000 -0.297 0.000 0.801 210 A HN 0.582 nan 8.150 nan 0.000 0.455 211 K N -1.639 118.401 120.400 -0.601 0.000 2.370 211 K HA 0.270 4.660 4.320 0.117 0.000 0.194 211 K C -0.431 175.957 176.600 -0.353 0.000 1.070 211 K CA 0.159 56.124 56.287 -0.537 0.000 0.998 211 K CB 0.256 32.489 32.500 -0.445 0.000 0.911 211 K HN 0.090 nan 8.250 nan 0.000 0.533 212 V N 4.640 124.303 119.914 -0.418 0.000 2.432 212 V HA 0.263 4.453 4.120 0.117 0.000 0.275 212 V C -2.374 173.712 176.094 -0.013 0.000 1.043 212 V CA -2.169 59.944 62.300 -0.312 0.000 0.925 212 V CB 1.115 32.518 31.823 -0.701 0.000 0.985 212 V HN 0.180 nan 8.190 nan 0.000 0.466 213 P HA 0.048 nan 4.420 nan 0.000 0.266 213 P C 0.783 177.999 177.300 -0.139 0.000 1.195 213 P CA -0.069 62.927 63.100 -0.174 0.000 0.768 213 P CB 0.650 32.258 31.700 -0.154 0.000 0.838 214 I N 3.733 124.204 120.570 -0.164 0.000 2.315 214 I HA -0.188 4.052 4.170 0.117 0.000 0.248 214 I C 1.945 178.002 176.117 -0.099 0.000 1.117 214 I CA 1.458 62.697 61.300 -0.103 0.000 1.404 214 I CB -1.170 36.781 38.000 -0.081 0.000 1.071 214 I HN 0.398 nan 8.210 nan 0.000 0.419 215 A N -0.507 122.248 122.820 -0.108 0.000 2.131 215 A HA -0.255 4.135 4.320 0.117 0.000 0.220 215 A C 2.295 179.837 177.584 -0.070 0.000 1.158 215 A CA 1.774 53.760 52.037 -0.086 0.000 0.665 215 A CB -0.819 18.131 19.000 -0.084 0.000 0.795 215 A HN 0.631 nan 8.150 nan 0.000 0.460 216 E N -0.386 119.770 120.200 -0.073 0.000 2.371 216 E HA 0.015 4.435 4.350 0.117 0.000 0.194 216 E C 1.133 177.707 176.600 -0.044 0.000 1.012 216 E CA 1.109 57.476 56.400 -0.056 0.000 0.860 216 E CB -0.040 29.622 29.700 -0.063 0.000 0.811 216 E HN 0.818 nan 8.360 nan 0.000 0.502 217 I N -3.833 116.706 120.570 -0.052 0.000 4.026 217 I HA 0.591 4.830 4.170 0.117 0.000 0.324 217 I C -0.166 175.923 176.117 -0.047 0.000 1.474 217 I CA -0.713 60.566 61.300 -0.036 0.000 1.107 217 I CB 1.185 39.171 38.000 -0.023 0.000 1.345 217 I HN -0.030 nan 8.210 nan 0.000 0.531 218 A N 0.965 123.742 122.820 -0.071 0.000 2.566 218 A HA 0.623 5.013 4.320 0.117 0.000 0.290 218 A C -1.491 176.033 177.584 -0.100 0.000 1.071 218 A CA -0.671 51.304 52.037 -0.104 0.000 0.658 218 A CB 0.857 19.753 19.000 -0.173 0.000 1.285 218 A HN 0.137 nan 8.150 nan 0.000 0.427 219 N N 0.366 118.998 118.700 -0.112 0.000 3.083 219 N HA 0.501 5.311 4.740 0.117 0.000 0.260 219 N C -0.781 174.669 175.510 -0.099 0.000 1.163 219 N CA 0.245 53.241 53.050 -0.090 0.000 1.060 219 N CB 0.794 39.235 38.487 -0.078 0.000 1.345 219 N HN 0.477 nan 8.380 nan 0.000 0.515 220 V N 0.000 119.859 119.914 -0.092 0.000 2.409 220 V HA 0.000 4.190 4.120 0.117 0.000 0.244 220 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 220 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556