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 1hxy_1_D DATA FIRST_RESID 2 DATA SEQUENCE DLHDKSELTD LALANAYGQY NHPFIKENIK SDEISGEKDL IFRNQGDSGN DATA SEQUENCE DLRVKFATAD LAQKFKNKNV DIYGASFYYK cEKISENISE cLYGGTTLNS DATA SEQUENCE EKLAQERVIG ANVWVDGIQK ETELIRTNKK NVTLQELDIK IRKILSDKYK DATA SEQUENCE IYYKDSEISK GLIEFDMKTP RDYSFDIYDL KGENDYEIDK IYEDNKTLKS DATA SEQUENCE DDISHIDVNL YT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.310 176.300 0.017 0.000 2.045 2 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 2 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 3 L N 3.028 124.265 121.223 0.025 0.000 2.418 3 L HA 0.437 4.778 4.340 0.002 0.000 0.265 3 L C 1.259 178.234 176.870 0.176 0.000 1.143 3 L CA -0.806 54.117 54.840 0.139 0.000 0.809 3 L CB 0.804 42.940 42.059 0.128 0.000 1.124 3 L HN 0.376 nan 8.230 nan 0.000 0.456 4 H N 0.742 119.879 119.070 0.112 0.000 2.757 4 H HA 0.028 4.585 4.556 0.001 0.000 0.370 4 H C -0.756 174.649 175.328 0.128 0.000 1.172 4 H CA -0.048 56.070 56.048 0.117 0.000 1.426 4 H CB 1.162 31.017 29.762 0.154 0.000 1.438 4 H HN 0.548 nan 8.280 nan 0.000 0.612 5 D N 1.175 121.648 120.400 0.122 0.000 2.181 5 D HA 0.012 4.653 4.640 0.002 0.000 0.248 5 D C 0.929 177.126 176.300 -0.171 0.000 1.020 5 D CA -0.459 53.521 54.000 -0.033 0.000 0.891 5 D CB 1.717 42.484 40.800 -0.055 0.000 1.187 5 D HN 0.512 nan 8.370 nan 0.000 0.443 6 K N 0.781 120.813 120.400 -0.613 0.000 2.211 6 K HA -0.133 4.188 4.320 0.002 0.000 0.204 6 K C 1.539 178.024 176.600 -0.191 0.000 1.047 6 K CA 1.311 57.152 56.287 -0.742 0.000 0.935 6 K CB 0.045 31.963 32.500 -0.970 0.000 0.728 6 K HN 0.356 nan 8.250 nan 0.000 0.452 7 S N -0.075 115.545 115.700 -0.135 0.000 2.603 7 S HA -0.033 4.438 4.470 0.002 0.000 0.229 7 S C 0.974 175.571 174.600 -0.006 0.000 0.972 7 S CA 0.532 58.704 58.200 -0.046 0.000 0.935 7 S CB -0.024 63.151 63.200 -0.042 0.000 0.769 7 S HN 0.377 nan 8.310 nan 0.000 0.536 8 E N 0.405 120.615 120.200 0.016 0.000 2.452 8 E HA 0.269 4.620 4.350 0.002 0.000 0.197 8 E C 0.103 176.750 176.600 0.077 0.000 1.022 8 E CA -0.105 56.325 56.400 0.050 0.000 0.890 8 E CB 0.136 29.884 29.700 0.080 0.000 0.918 8 E HN 0.530 nan 8.360 nan 0.000 0.496 9 L N 1.422 122.699 121.223 0.091 0.000 2.439 9 L HA 0.206 4.546 4.340 0.002 0.000 0.259 9 L C 0.807 177.718 176.870 0.067 0.000 1.129 9 L CA -0.579 54.323 54.840 0.103 0.000 0.803 9 L CB 0.950 43.106 42.059 0.163 0.000 1.161 9 L HN 0.013 nan 8.230 nan 0.000 0.462 10 T N -3.850 110.735 114.554 0.052 0.000 2.934 10 T HA 0.168 4.519 4.350 0.002 0.000 0.283 10 T C 0.559 175.278 174.700 0.032 0.000 1.005 10 T CA -0.836 61.283 62.100 0.032 0.000 1.041 10 T CB 1.359 70.236 68.868 0.015 0.000 1.042 10 T HN 0.472 nan 8.240 nan 0.000 0.505 11 D N 0.256 120.669 120.400 0.022 0.000 2.190 11 D HA -0.107 4.534 4.640 0.002 0.000 0.200 11 D C 1.808 178.109 176.300 0.002 0.000 0.992 11 D CA 0.825 54.837 54.000 0.019 0.000 0.854 11 D CB -0.266 40.539 40.800 0.008 0.000 0.936 11 D HN 0.439 nan 8.370 nan 0.000 0.462 12 L N 0.702 121.917 121.223 -0.013 0.000 2.027 12 L HA -0.012 4.329 4.340 0.002 0.000 0.206 12 L C 2.089 178.938 176.870 -0.035 0.000 1.074 12 L CA 1.874 56.692 54.840 -0.036 0.000 0.745 12 L CB -0.948 41.077 42.059 -0.056 0.000 0.898 12 L HN -0.014 nan 8.230 nan 0.000 0.433 13 A N -0.613 122.196 122.820 -0.019 0.000 1.902 13 A HA -0.191 4.130 4.320 0.002 0.000 0.217 13 A C 2.215 179.785 177.584 -0.023 0.000 1.181 13 A CA 1.935 53.958 52.037 -0.023 0.000 0.623 13 A CB -1.018 17.989 19.000 0.013 0.000 0.818 13 A HN 0.448 nan 8.150 nan 0.000 0.443 14 L N -0.635 120.608 121.223 0.034 0.000 2.191 14 L HA -0.069 4.272 4.340 0.002 0.000 0.212 14 L C 2.728 179.617 176.870 0.032 0.000 1.103 14 L CA 1.738 56.628 54.840 0.083 0.000 0.769 14 L CB -0.696 41.447 42.059 0.140 0.000 0.908 14 L HN 0.399 nan 8.230 nan 0.000 0.438 15 A N -1.105 121.714 122.820 -0.002 0.000 1.898 15 A HA -0.100 4.220 4.320 0.002 0.000 0.214 15 A C 2.022 179.600 177.584 -0.011 0.000 1.183 15 A CA 1.174 53.205 52.037 -0.009 0.000 0.622 15 A CB -0.438 18.542 19.000 -0.034 0.000 0.824 15 A HN 0.466 nan 8.150 nan 0.000 0.444 16 N N 0.540 119.206 118.700 -0.057 0.000 2.396 16 N HA -0.031 4.710 4.740 0.002 0.000 0.180 16 N C 1.744 177.155 175.510 -0.166 0.000 1.028 16 N CA 1.192 54.190 53.050 -0.086 0.000 0.893 16 N CB -0.306 38.121 38.487 -0.100 0.000 0.967 16 N HN 0.485 nan 8.380 nan 0.000 0.440 17 A N 0.157 122.838 122.820 -0.231 0.000 1.872 17 A HA -0.132 4.189 4.320 0.002 0.000 0.214 17 A C 2.114 179.512 177.584 -0.309 0.000 1.187 17 A CA 0.743 52.498 52.037 -0.470 0.000 0.614 17 A CB -0.887 17.537 19.000 -0.960 0.000 0.826 17 A HN 0.334 nan 8.150 nan 0.000 0.442 18 Y N 0.802 120.981 120.300 -0.203 0.000 2.114 18 Y HA -0.104 4.447 4.550 0.002 0.000 0.284 18 Y C 2.521 178.446 175.900 0.041 0.000 1.143 18 Y CA 1.691 59.793 58.100 0.003 0.000 1.135 18 Y CB -0.712 37.722 38.460 -0.043 0.000 0.980 18 Y HN 0.264 nan 8.280 nan 0.000 0.499 19 G N -0.104 108.817 108.800 0.202 0.000 2.491 19 G HA2 -0.379 3.582 3.960 0.002 0.000 0.218 19 G HA3 -0.379 3.582 3.960 0.002 0.000 0.218 19 G C 1.425 176.362 174.900 0.061 0.000 1.180 19 G CA 1.239 46.431 45.100 0.154 0.000 0.774 19 G HN 0.647 nan 8.290 nan 0.000 0.562 20 Q N -1.189 118.541 119.800 -0.116 0.000 2.230 20 Q HA -0.012 4.329 4.340 0.002 0.000 0.202 20 Q C 2.070 177.916 176.000 -0.256 0.000 0.963 20 Q CA 1.164 56.837 55.803 -0.217 0.000 0.866 20 Q CB -0.435 28.066 28.738 -0.395 0.000 0.931 20 Q HN 0.652 nan 8.270 nan 0.000 0.452 21 Y N 0.447 120.715 120.300 -0.054 0.000 2.523 21 Y HA 0.174 4.725 4.550 0.002 0.000 0.279 21 Y C 1.624 177.449 175.900 -0.125 0.000 1.139 21 Y CA 0.022 58.085 58.100 -0.062 0.000 1.296 21 Y CB 0.462 38.911 38.460 -0.019 0.000 1.045 21 Y HN 0.243 nan 8.280 nan 0.000 0.538 22 N N -0.868 117.789 118.700 -0.072 0.000 2.282 22 N HA 0.015 4.756 4.740 0.002 0.000 0.185 22 N C -0.577 174.643 175.510 -0.484 0.000 1.099 22 N CA 0.509 53.401 53.050 -0.264 0.000 0.878 22 N CB 0.370 38.604 38.487 -0.422 0.000 0.993 22 N HN 0.395 nan 8.380 nan 0.000 0.481 23 H N -0.091 118.952 119.070 -0.045 0.000 2.695 23 H HA 0.233 4.790 4.556 0.002 0.000 0.222 23 H C -2.400 172.895 175.328 -0.054 0.000 1.412 23 H CA -1.120 54.910 56.048 -0.030 0.000 1.347 23 H CB 0.806 30.575 29.762 0.012 0.000 1.858 23 H HN 0.114 nan 8.280 nan 0.000 0.519 24 P HA -0.011 nan 4.420 nan 0.000 0.272 24 P C -0.232 176.975 177.300 -0.155 0.000 1.230 24 P CA -0.360 62.668 63.100 -0.119 0.000 0.788 24 P CB 1.214 32.776 31.700 -0.230 0.000 0.949 25 F N 2.834 122.633 119.950 -0.252 0.000 2.424 25 F HA 0.445 4.973 4.527 0.001 0.000 0.356 25 F C -0.303 175.282 175.800 -0.358 0.000 1.110 25 F CA -0.516 57.339 58.000 -0.242 0.000 1.161 25 F CB 0.037 38.916 39.000 -0.202 0.000 1.115 25 F HN 0.080 nan 8.300 nan 0.000 0.507 26 I N 6.793 126.738 120.570 -1.041 0.000 2.476 26 I HA 0.458 4.629 4.170 0.002 0.000 0.281 26 I C -0.582 175.066 176.117 -0.782 0.000 1.040 26 I CA -0.565 60.236 61.300 -0.832 0.000 1.094 26 I CB 1.198 38.815 38.000 -0.638 0.000 1.219 26 I HN 0.641 nan 8.210 nan 0.000 0.450 27 K N 4.046 124.065 120.400 -0.635 0.000 2.378 27 K HA 0.689 5.010 4.320 0.002 0.000 0.252 27 K C -0.896 175.605 176.600 -0.166 0.000 0.931 27 K CA -0.808 55.252 56.287 -0.378 0.000 0.794 27 K CB 2.196 34.522 32.500 -0.289 0.000 1.181 27 K HN 0.672 nan 8.250 nan 0.000 0.425 28 E N 1.817 121.958 120.200 -0.098 0.000 2.113 28 E HA 0.316 4.667 4.350 0.002 0.000 0.273 28 E C -0.574 176.026 176.600 0.001 0.000 0.924 28 E CA -0.235 56.144 56.400 -0.035 0.000 0.764 28 E CB 0.227 29.912 29.700 -0.026 0.000 1.104 28 E HN 0.812 nan 8.360 nan 0.000 0.406 29 N N 4.465 123.181 118.700 0.027 0.000 2.394 29 N HA -0.168 4.573 4.740 0.002 0.000 0.288 29 N C -1.077 174.486 175.510 0.090 0.000 1.501 29 N CA 0.674 53.761 53.050 0.062 0.000 0.707 29 N CB -0.503 38.014 38.487 0.050 0.000 0.936 29 N HN 0.566 nan 8.380 nan 0.000 0.475 30 I N -1.186 119.475 120.570 0.152 0.000 3.004 30 I HA 0.582 4.753 4.170 0.002 0.000 0.305 30 I C -1.280 175.051 176.117 0.357 0.000 1.312 30 I CA -1.127 60.315 61.300 0.238 0.000 0.992 30 I CB 2.082 40.245 38.000 0.272 0.000 1.282 30 I HN 0.313 nan 8.210 nan 0.000 0.449 31 K N 1.668 122.232 120.400 0.273 0.000 2.328 31 K HA 0.749 5.069 4.320 0.002 0.000 0.246 31 K C -1.215 175.267 176.600 -0.197 0.000 0.955 31 K CA -0.551 55.808 56.287 0.121 0.000 0.817 31 K CB 2.108 34.639 32.500 0.052 0.000 1.208 31 K HN 0.776 nan 8.250 nan 0.000 0.432 32 S N 1.855 117.300 115.700 -0.425 0.000 2.677 32 S HA 0.227 4.698 4.470 0.002 0.000 0.283 32 S C -1.651 172.750 174.600 -0.331 0.000 1.159 32 S CA -0.681 57.098 58.200 -0.701 0.000 1.001 32 S CB 1.242 63.444 63.200 -1.663 0.000 1.032 32 S HN 0.695 nan 8.310 nan 0.000 0.487 33 D N 3.554 123.818 120.400 -0.228 0.000 3.008 33 D HA 0.282 4.923 4.640 0.002 0.000 0.312 33 D C -0.419 175.812 176.300 -0.115 0.000 1.361 33 D CA 0.032 53.953 54.000 -0.132 0.000 0.858 33 D CB 0.123 40.870 40.800 -0.088 0.000 1.098 33 D HN 0.660 nan 8.370 nan 0.000 0.482 34 E N 1.563 121.681 120.200 -0.136 0.000 2.542 34 E HA 0.152 4.503 4.350 0.002 0.000 0.298 34 E C -0.490 176.074 176.600 -0.061 0.000 0.980 34 E CA -0.588 55.758 56.400 -0.091 0.000 0.792 34 E CB 0.825 30.469 29.700 -0.093 0.000 1.463 34 E HN 0.088 nan 8.360 nan 0.000 0.389 35 I N 1.517 122.069 120.570 -0.031 0.000 2.945 35 I HA 0.227 4.397 4.170 0.002 0.000 0.292 35 I C 0.512 176.630 176.117 0.002 0.000 1.093 35 I CA -0.068 61.234 61.300 0.002 0.000 1.336 35 I CB 1.495 39.498 38.000 0.004 0.000 1.435 35 I HN 0.381 nan 8.210 nan 0.000 0.593 36 S N 1.688 117.400 115.700 0.020 0.000 2.609 36 S HA 0.527 4.998 4.470 0.002 0.000 0.250 36 S C 0.116 174.726 174.600 0.017 0.000 1.112 36 S CA 0.174 58.378 58.200 0.008 0.000 1.102 36 S CB 0.299 63.496 63.200 -0.004 0.000 1.124 36 S HN 1.170 nan 8.310 nan 0.000 0.460 37 G N 2.134 110.942 108.800 0.015 0.000 2.137 37 G HA2 0.020 3.981 3.960 0.002 0.000 0.237 37 G HA3 0.020 3.981 3.960 0.002 0.000 0.237 37 G C 0.666 175.586 174.900 0.033 0.000 1.002 37 G CA 1.408 46.521 45.100 0.021 0.000 0.702 37 G HN 2.013 nan 8.290 nan 0.000 0.515 38 E N -1.720 118.499 120.200 0.032 0.000 3.904 38 E HA -0.440 3.911 4.350 0.002 0.000 0.316 38 E C 1.402 178.039 176.600 0.062 0.000 0.643 38 E CA 2.719 59.140 56.400 0.036 0.000 1.129 38 E CB -2.072 27.645 29.700 0.029 0.000 1.635 38 E HN 1.040 nan 8.360 nan 0.000 0.424 39 K N 0.082 120.534 120.400 0.087 0.000 2.358 39 K HA 0.222 4.543 4.320 0.002 0.000 0.200 39 K C -0.370 176.371 176.600 0.236 0.000 1.030 39 K CA 0.351 56.728 56.287 0.149 0.000 1.097 39 K CB 0.558 33.140 32.500 0.137 0.000 0.862 39 K HN 0.540 nan 8.250 nan 0.000 0.534 40 D N 0.252 120.758 120.400 0.177 0.000 2.423 40 D HA 0.363 5.004 4.640 0.002 0.000 0.235 40 D C -0.711 175.717 176.300 0.213 0.000 1.011 40 D CA -0.502 53.624 54.000 0.210 0.000 0.963 40 D CB 2.011 42.845 40.800 0.057 0.000 1.349 40 D HN -0.132 nan 8.370 nan 0.000 0.508 41 L N 1.258 122.654 121.223 0.288 0.000 2.356 41 L HA 0.399 4.740 4.340 0.002 0.000 0.277 41 L C -0.765 176.207 176.870 0.170 0.000 0.996 41 L CA -0.870 54.105 54.840 0.224 0.000 0.822 41 L CB 1.581 43.897 42.059 0.427 0.000 1.256 41 L HN 0.151 nan 8.230 nan 0.000 0.413 42 I N 3.636 124.191 120.570 -0.025 0.000 2.315 42 I HA 0.245 4.416 4.170 0.002 0.000 0.291 42 I C -0.575 175.453 176.117 -0.148 0.000 1.006 42 I CA -0.153 61.139 61.300 -0.012 0.000 1.265 42 I CB 0.832 38.806 38.000 -0.044 0.000 1.387 42 I HN 0.333 nan 8.210 nan 0.000 0.475 43 F N 5.428 125.354 119.950 -0.040 0.000 2.311 43 F HA 0.439 4.967 4.527 0.002 0.000 0.371 43 F C 0.920 176.698 175.800 -0.036 0.000 1.083 43 F CA -0.739 57.248 58.000 -0.023 0.000 1.113 43 F CB 0.562 39.553 39.000 -0.015 0.000 1.349 43 F HN 0.273 nan 8.300 nan 0.000 0.470 44 R N 3.088 123.633 120.500 0.074 0.000 2.489 44 R HA 0.100 4.440 4.340 0.002 0.000 0.287 44 R C 0.636 176.970 176.300 0.057 0.000 1.053 44 R CA 0.059 56.185 56.100 0.043 0.000 1.036 44 R CB 0.116 30.421 30.300 0.008 0.000 0.966 44 R HN 0.632 nan 8.270 nan 0.000 0.432 45 N N 1.571 120.295 118.700 0.040 0.000 2.765 45 N HA -0.244 4.497 4.740 0.002 0.000 0.248 45 N C -0.143 175.405 175.510 0.063 0.000 1.063 45 N CA 1.334 54.409 53.050 0.041 0.000 0.862 45 N CB -0.633 37.875 38.487 0.035 0.000 1.145 45 N HN 0.721 nan 8.380 nan 0.000 0.581 46 Q N -0.121 119.731 119.800 0.088 0.000 2.280 46 Q HA 0.240 4.581 4.340 0.002 0.000 0.201 46 Q C 1.303 177.380 176.000 0.130 0.000 0.890 46 Q CA 0.406 56.281 55.803 0.119 0.000 0.947 46 Q CB 0.711 29.558 28.738 0.181 0.000 1.081 46 Q HN 0.359 nan 8.270 nan 0.000 0.502 47 G N 0.255 109.085 108.800 0.050 0.000 2.531 47 G HA2 0.141 4.102 3.960 0.002 0.000 0.313 47 G HA3 0.141 4.102 3.960 0.002 0.000 0.313 47 G C -0.381 174.598 174.900 0.131 0.000 1.238 47 G CA -0.601 44.495 45.100 -0.007 0.000 0.994 47 G HN 0.001 nan 8.290 nan 0.000 0.493 48 D N 0.081 120.590 120.400 0.180 0.000 2.506 48 D HA 0.293 4.934 4.640 0.002 0.000 0.234 48 D C 1.270 177.650 176.300 0.133 0.000 1.143 48 D CA 1.742 55.858 54.000 0.193 0.000 0.871 48 D CB 0.503 41.438 40.800 0.225 0.000 1.190 48 D HN 0.872 nan 8.370 nan 0.000 0.459 49 S N 1.297 117.056 115.700 0.097 0.000 3.550 49 S HA -0.109 4.362 4.470 0.002 0.000 0.372 49 S C 1.382 176.017 174.600 0.058 0.000 0.966 49 S CA 1.522 59.761 58.200 0.065 0.000 1.229 49 S CB -1.833 61.398 63.200 0.051 0.000 0.917 49 S HN 1.187 nan 8.310 nan 0.000 0.496 50 G N -0.340 108.494 108.800 0.057 0.000 2.205 50 G HA2 -0.325 3.636 3.960 0.002 0.000 0.269 50 G HA3 -0.325 3.636 3.960 0.002 0.000 0.269 50 G C 0.135 175.060 174.900 0.042 0.000 0.977 50 G CA 0.483 45.611 45.100 0.045 0.000 0.652 50 G HN 1.082 nan 8.290 nan 0.000 0.539 51 N N 1.377 120.108 118.700 0.051 0.000 2.444 51 N HA 0.211 4.951 4.740 0.002 0.000 0.255 51 N C -0.208 175.296 175.510 -0.009 0.000 1.255 51 N CA 0.134 53.205 53.050 0.033 0.000 0.933 51 N CB 0.478 39.009 38.487 0.074 0.000 1.143 51 N HN 0.269 nan 8.380 nan 0.000 0.453 52 D N 1.209 121.592 120.400 -0.029 0.000 2.304 52 D HA 0.163 4.804 4.640 0.002 0.000 0.250 52 D C -0.045 176.186 176.300 -0.116 0.000 1.107 52 D CA -0.205 53.772 54.000 -0.038 0.000 0.885 52 D CB 1.441 42.223 40.800 -0.029 0.000 1.192 52 D HN 0.200 nan 8.370 nan 0.000 0.436 53 L N 2.056 123.221 121.223 -0.097 0.000 2.282 53 L HA 0.298 4.639 4.340 0.002 0.000 0.288 53 L C -0.152 176.640 176.870 -0.130 0.000 1.033 53 L CA -0.408 54.293 54.840 -0.231 0.000 0.807 53 L CB 1.043 42.912 42.059 -0.317 0.000 1.209 53 L HN 0.257 nan 8.230 nan 0.000 0.423 54 R N 4.874 125.217 120.500 -0.260 0.000 2.272 54 R HA 0.482 4.823 4.340 0.002 0.000 0.323 54 R C -1.635 174.497 176.300 -0.279 0.000 1.002 54 R CA -0.581 55.405 56.100 -0.191 0.000 0.900 54 R CB 0.874 31.037 30.300 -0.227 0.000 1.151 54 R HN 0.546 nan 8.270 nan 0.000 0.507 55 V N 5.972 125.790 119.914 -0.161 0.000 2.389 55 V HA 0.161 4.282 4.120 0.002 0.000 0.264 55 V C 0.158 176.010 176.094 -0.403 0.000 1.049 55 V CA -0.249 61.854 62.300 -0.328 0.000 0.932 55 V CB 0.805 32.486 31.823 -0.236 0.000 1.011 55 V HN 0.634 nan 8.190 nan 0.000 0.475 56 K N 5.151 125.220 120.400 -0.552 0.000 2.172 56 K HA 0.633 4.954 4.320 0.002 0.000 0.276 56 K C -0.983 175.338 176.600 -0.465 0.000 1.013 56 K CA -0.152 55.879 56.287 -0.426 0.000 0.913 56 K CB 1.169 33.322 32.500 -0.579 0.000 1.055 56 K HN 0.402 nan 8.250 nan 0.000 0.461 57 F N -0.418 119.571 119.950 0.064 0.000 2.639 57 F HA 0.380 4.908 4.527 0.001 0.000 0.339 57 F C 1.197 177.083 175.800 0.143 0.000 1.071 57 F CA -0.825 57.251 58.000 0.126 0.000 0.994 57 F CB 1.246 40.317 39.000 0.118 0.000 1.341 57 F HN 0.567 nan 8.300 nan 0.000 0.498 58 A N -0.358 122.674 122.820 0.353 0.000 1.874 58 A HA 0.140 4.461 4.320 0.002 0.000 0.214 58 A C 0.822 178.515 177.584 0.181 0.000 1.189 58 A CA 1.554 53.728 52.037 0.229 0.000 0.615 58 A CB -0.718 18.394 19.000 0.186 0.000 0.830 58 A HN 0.696 nan 8.150 nan 0.000 0.443 59 T N -5.189 109.471 114.554 0.178 0.000 2.924 59 T HA 0.651 5.001 4.350 0.002 0.000 0.291 59 T C 0.825 175.585 174.700 0.099 0.000 1.045 59 T CA -0.078 62.091 62.100 0.116 0.000 1.015 59 T CB 1.724 70.643 68.868 0.084 0.000 1.103 59 T HN 0.580 nan 8.240 nan 0.000 0.496 60 A N 1.176 124.035 122.820 0.065 0.000 2.019 60 A HA -0.038 4.283 4.320 0.002 0.000 0.219 60 A C 1.651 179.232 177.584 -0.005 0.000 1.164 60 A CA 1.903 53.962 52.037 0.037 0.000 0.644 60 A CB -1.174 17.842 19.000 0.027 0.000 0.805 60 A HN 0.935 nan 8.150 nan 0.000 0.449 61 D N 0.304 120.702 120.400 -0.003 0.000 2.116 61 D HA -0.177 4.464 4.640 0.002 0.000 0.193 61 D C 1.821 178.075 176.300 -0.076 0.000 0.998 61 D CA 1.364 55.345 54.000 -0.031 0.000 0.836 61 D CB -0.328 40.466 40.800 -0.010 0.000 0.951 61 D HN 0.462 nan 8.370 nan 0.000 0.449 62 L N 0.557 121.739 121.223 -0.068 0.000 1.970 62 L HA -0.202 4.139 4.340 0.002 0.000 0.212 62 L C 2.557 179.162 176.870 -0.443 0.000 1.071 62 L CA 1.336 56.077 54.840 -0.165 0.000 0.751 62 L CB -0.647 41.376 42.059 -0.060 0.000 0.889 62 L HN 0.048 nan 8.230 nan 0.000 0.432 63 A N -0.684 121.819 122.820 -0.529 0.000 1.948 63 A HA -0.320 4.000 4.320 0.002 0.000 0.220 63 A C 2.259 179.726 177.584 -0.195 0.000 1.177 63 A CA 2.145 53.899 52.037 -0.471 0.000 0.636 63 A CB -0.672 18.305 19.000 -0.039 0.000 0.815 63 A HN 0.545 nan 8.150 nan 0.000 0.449 64 Q N -0.666 119.048 119.800 -0.142 0.000 2.020 64 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 64 Q C 2.413 178.322 176.000 -0.150 0.000 0.982 64 Q CA 2.687 58.426 55.803 -0.107 0.000 0.838 64 Q CB -0.389 28.297 28.738 -0.086 0.000 0.899 64 Q HN 0.627 nan 8.270 nan 0.000 0.423 65 K N 0.111 120.375 120.400 -0.228 0.000 2.089 65 K HA -0.199 4.122 4.320 0.002 0.000 0.210 65 K C 1.513 177.782 176.600 -0.552 0.000 1.048 65 K CA 2.097 58.137 56.287 -0.413 0.000 0.926 65 K CB -1.133 31.030 32.500 -0.561 0.000 0.714 65 K HN 0.408 nan 8.250 nan 0.000 0.448 66 F N 0.775 120.641 119.950 -0.140 0.000 2.749 66 F HA 0.239 4.767 4.527 0.001 0.000 0.300 66 F C 1.609 177.396 175.800 -0.021 0.000 1.103 66 F CA 0.230 58.200 58.000 -0.049 0.000 1.342 66 F CB -0.154 38.847 39.000 0.002 0.000 1.098 66 F HN 0.229 nan 8.300 nan 0.000 0.586 67 K N 0.632 121.062 120.400 0.049 0.000 2.489 67 K HA 0.078 4.399 4.320 0.002 0.000 0.278 67 K C 0.698 177.293 176.600 -0.008 0.000 1.000 67 K CA 0.396 56.685 56.287 0.004 0.000 1.012 67 K CB -0.922 31.558 32.500 -0.035 0.000 0.903 67 K HN 0.461 nan 8.250 nan 0.000 0.485 68 N N -0.616 118.070 118.700 -0.023 0.000 2.782 68 N HA -0.162 4.579 4.740 0.002 0.000 0.251 68 N C -0.957 174.563 175.510 0.018 0.000 1.101 68 N CA 1.837 54.876 53.050 -0.017 0.000 0.764 68 N CB -1.092 37.379 38.487 -0.026 0.000 1.122 68 N HN 0.812 nan 8.380 nan 0.000 0.561 69 K N -0.024 120.416 120.400 0.066 0.000 2.385 69 K HA 0.386 4.707 4.320 0.002 0.000 0.248 69 K C -0.628 176.065 176.600 0.155 0.000 0.955 69 K CA -0.891 55.455 56.287 0.099 0.000 0.816 69 K CB 1.132 33.698 32.500 0.109 0.000 1.250 69 K HN 0.045 nan 8.250 nan 0.000 0.434 70 N N 2.205 120.984 118.700 0.132 0.000 2.405 70 N HA 0.105 4.846 4.740 0.002 0.000 0.260 70 N C -0.372 175.243 175.510 0.174 0.000 1.152 70 N CA -0.039 53.097 53.050 0.143 0.000 0.948 70 N CB 0.915 39.461 38.487 0.098 0.000 1.111 70 N HN 0.327 nan 8.380 nan 0.000 0.485 71 V N -0.734 119.304 119.914 0.206 0.000 3.046 71 V HA 0.571 4.692 4.120 0.002 0.000 0.316 71 V C -0.387 175.762 176.094 0.092 0.000 1.104 71 V CA -1.066 61.340 62.300 0.178 0.000 1.006 71 V CB 2.501 34.454 31.823 0.216 0.000 1.058 71 V HN 0.280 nan 8.190 nan 0.000 0.440 72 D N 2.050 122.480 120.400 0.050 0.000 2.198 72 D HA 0.631 5.272 4.640 0.002 0.000 0.247 72 D C -0.712 175.577 176.300 -0.018 0.000 1.010 72 D CA -0.109 53.901 54.000 0.016 0.000 0.880 72 D CB 2.083 42.900 40.800 0.029 0.000 1.209 72 D HN 0.425 nan 8.370 nan 0.000 0.451 73 I N 1.731 122.280 120.570 -0.035 0.000 2.509 73 I HA 0.362 4.533 4.170 0.002 0.000 0.293 73 I C -0.901 175.223 176.117 0.012 0.000 1.020 73 I CA -0.752 60.529 61.300 -0.031 0.000 1.088 73 I CB 1.096 39.082 38.000 -0.022 0.000 1.267 73 I HN 0.366 nan 8.210 nan 0.000 0.430 74 Y N 3.633 123.882 120.300 -0.084 0.000 2.323 74 Y HA 0.643 5.194 4.550 0.002 0.000 0.322 74 Y C -0.109 175.737 175.900 -0.090 0.000 1.133 74 Y CA -0.177 57.867 58.100 -0.092 0.000 1.093 74 Y CB 1.882 40.280 38.460 -0.103 0.000 1.203 74 Y HN 0.815 nan 8.280 nan 0.000 0.427 75 G N 2.114 110.892 108.800 -0.035 0.000 2.316 75 G HA2 0.483 4.444 3.960 0.002 0.000 0.296 75 G HA3 0.483 4.444 3.960 0.002 0.000 0.296 75 G C -1.735 173.142 174.900 -0.039 0.000 1.399 75 G CA -0.409 44.672 45.100 -0.032 0.000 0.833 75 G HN 0.883 nan 8.290 nan 0.000 0.565 76 A N 0.087 122.871 122.820 -0.061 0.000 2.488 76 A HA 0.654 4.975 4.320 0.002 0.000 0.249 76 A C 0.915 178.556 177.584 0.096 0.000 1.083 76 A CA 0.865 52.887 52.037 -0.025 0.000 0.768 76 A CB -0.149 18.797 19.000 -0.089 0.000 1.017 76 A HN 2.154 nan 8.150 nan 0.000 0.496 77 S N 1.233 116.991 115.700 0.097 0.000 2.607 77 S HA 0.944 5.415 4.470 0.002 0.000 0.303 77 S C -0.463 174.252 174.600 0.191 0.000 1.086 77 S CA -0.460 57.764 58.200 0.040 0.000 0.995 77 S CB 1.324 64.442 63.200 -0.137 0.000 1.084 77 S HN 1.601 nan 8.310 nan 0.000 0.507 78 F N -2.106 117.728 119.950 -0.194 0.000 2.858 78 F HA 0.652 5.180 4.527 0.001 0.000 0.319 78 F C -1.010 174.648 175.800 -0.236 0.000 1.166 78 F CA -1.218 56.737 58.000 -0.075 0.000 0.899 78 F CB 0.406 39.413 39.000 0.011 0.000 1.332 78 F HN 0.475 nan 8.300 nan 0.000 0.461 79 Y N -0.495 119.855 120.300 0.083 0.000 2.817 79 Y HA 0.249 4.800 4.550 0.002 0.000 0.257 79 Y C 0.373 176.362 175.900 0.147 0.000 1.055 79 Y CA 0.217 58.304 58.100 -0.022 0.000 1.319 79 Y CB -0.509 37.954 38.460 0.006 0.000 1.481 79 Y HN 0.606 nan 8.280 nan 0.000 0.471 80 Y N 4.193 124.688 120.300 0.325 0.000 2.969 80 Y HA -0.135 4.416 4.550 0.001 0.000 0.339 80 Y C 0.940 176.996 175.900 0.259 0.000 1.272 80 Y CA 0.160 58.397 58.100 0.227 0.000 1.577 80 Y CB 0.248 38.811 38.460 0.170 0.000 1.234 80 Y HN 0.248 nan 8.280 nan 0.000 0.590 81 K N 1.728 121.886 120.400 -0.402 0.000 3.407 81 K HA -0.286 4.035 4.320 0.002 0.000 0.312 81 K C -0.187 176.404 176.600 -0.015 0.000 1.302 81 K CA 0.960 57.088 56.287 -0.266 0.000 0.931 81 K CB -1.968 30.414 32.500 -0.197 0.000 1.257 81 K HN 0.607 nan 8.250 nan 0.000 0.454 82 c N 2.904 121.492 118.600 -0.019 0.000 2.349 82 c HA 0.232 4.803 4.570 0.002 0.000 0.348 82 c C 0.497 174.522 174.090 -0.109 0.000 1.223 82 c CA -0.551 55.710 56.329 -0.113 0.000 1.746 82 c CB -0.526 41.798 42.510 -0.311 0.000 2.360 82 c HN 0.229 nan 8.230 nan 0.000 0.533 83 E N 4.018 124.162 120.200 -0.093 0.000 2.558 83 E HA 0.265 4.616 4.350 0.002 0.000 0.255 83 E C 0.604 177.155 176.600 -0.083 0.000 0.968 83 E CA 0.742 57.098 56.400 -0.074 0.000 0.939 83 E CB 0.291 29.956 29.700 -0.059 0.000 0.921 83 E HN 0.829 nan 8.360 nan 0.000 0.477 84 K N 2.663 123.027 120.400 -0.059 0.000 2.237 84 K HA 0.320 4.641 4.320 0.002 0.000 0.270 84 K C 0.696 177.268 176.600 -0.046 0.000 1.015 84 K CA 0.328 56.585 56.287 -0.051 0.000 0.949 84 K CB -0.082 32.399 32.500 -0.032 0.000 0.976 84 K HN 0.681 nan 8.250 nan 0.000 0.472 85 I N -1.820 118.723 120.570 -0.045 0.000 3.616 85 I HA 0.201 4.372 4.170 0.002 0.000 0.296 85 I C 0.911 177.013 176.117 -0.026 0.000 1.226 85 I CA 0.508 61.785 61.300 -0.037 0.000 1.394 85 I CB 0.613 38.589 38.000 -0.041 0.000 1.171 85 I HN 0.650 nan 8.210 nan 0.000 0.442 86 S N -0.641 115.045 115.700 -0.023 0.000 2.930 86 S HA 0.322 4.793 4.470 0.002 0.000 0.306 86 S C 0.502 175.095 174.600 -0.011 0.000 1.238 86 S CA -0.604 57.587 58.200 -0.016 0.000 1.000 86 S CB 0.772 63.964 63.200 -0.014 0.000 1.342 86 S HN 0.062 nan 8.310 nan 0.000 0.575 87 E N 1.344 121.539 120.200 -0.008 0.000 2.097 87 E HA -0.119 4.231 4.350 0.002 0.000 0.196 87 E C 0.591 177.189 176.600 -0.002 0.000 1.000 87 E CA 1.037 57.434 56.400 -0.005 0.000 0.804 87 E CB -0.456 29.242 29.700 -0.004 0.000 0.740 87 E HN 0.449 nan 8.360 nan 0.000 0.454 88 N N 0.304 119.003 118.700 -0.001 0.000 2.424 88 N HA 0.078 4.819 4.740 0.002 0.000 0.257 88 N C -0.109 175.405 175.510 0.008 0.000 1.250 88 N CA 0.319 53.371 53.050 0.004 0.000 0.946 88 N CB 0.569 39.059 38.487 0.005 0.000 1.175 88 N HN -0.071 nan 8.380 nan 0.000 0.477 89 I N 0.093 120.679 120.570 0.027 0.000 2.529 89 I HA 0.199 4.370 4.170 0.002 0.000 0.284 89 I C 0.833 176.970 176.117 0.033 0.000 1.082 89 I CA -0.294 61.041 61.300 0.057 0.000 1.406 89 I CB 0.498 38.565 38.000 0.111 0.000 1.405 89 I HN 0.483 nan 8.210 nan 0.000 0.548 90 S N 3.557 119.249 115.700 -0.013 0.000 2.433 90 S HA 0.475 4.946 4.470 0.002 0.000 0.310 90 S C -0.278 174.124 174.600 -0.331 0.000 1.097 90 S CA -0.482 57.635 58.200 -0.139 0.000 1.103 90 S CB 0.436 63.553 63.200 -0.139 0.000 0.992 90 S HN 0.889 nan 8.310 nan 0.000 0.469 91 E N 3.831 123.722 120.200 -0.516 0.000 2.156 91 E HA 0.411 4.762 4.350 0.002 0.000 0.279 91 E C -0.995 175.093 176.600 -0.854 0.000 0.965 91 E CA -0.649 55.178 56.400 -0.954 0.000 0.789 91 E CB 0.744 29.888 29.700 -0.927 0.000 1.098 91 E HN 0.628 nan 8.360 nan 0.000 0.397 92 c N 4.305 122.242 118.600 -1.105 0.000 2.358 92 c HA 0.743 5.314 4.570 0.002 0.000 0.354 92 c C -0.496 173.042 174.090 -0.919 0.000 1.183 92 c CA -0.605 55.064 56.329 -1.100 0.000 2.150 92 c CB 0.355 42.008 42.510 -1.427 0.000 2.361 92 c HN 0.770 nan 8.230 nan 0.000 0.535 93 L N 1.556 122.439 121.223 -0.567 0.000 2.592 93 L HA 0.466 4.807 4.340 0.002 0.000 0.258 93 L C -1.933 174.772 176.870 -0.274 0.000 0.926 93 L CA -0.381 54.315 54.840 -0.241 0.000 0.885 93 L CB 1.230 43.095 42.059 -0.323 0.000 1.380 93 L HN 0.695 nan 8.230 nan 0.000 0.415 94 Y N 3.782 124.053 120.300 -0.049 0.000 2.328 94 Y HA 0.629 5.179 4.550 0.001 0.000 0.337 94 Y C 1.150 176.940 175.900 -0.183 0.000 1.008 94 Y CA 0.993 59.025 58.100 -0.114 0.000 1.129 94 Y CB 1.715 40.198 38.460 0.038 0.000 1.185 94 Y HN 0.918 nan 8.280 nan 0.000 0.476 95 G N 2.249 110.874 108.800 -0.291 0.000 2.629 95 G HA2 -0.198 3.763 3.960 0.002 0.000 0.313 95 G HA3 -0.198 3.763 3.960 0.002 0.000 0.313 95 G C 1.037 175.826 174.900 -0.185 0.000 1.217 95 G CA 0.396 45.354 45.100 -0.235 0.000 0.994 95 G HN 1.865 nan 8.290 nan 0.000 0.549 96 G N -1.371 107.384 108.800 -0.074 0.000 2.341 96 G HA2 0.104 4.065 3.960 0.002 0.000 0.292 96 G HA3 0.104 4.065 3.960 0.002 0.000 0.292 96 G C 0.321 175.167 174.900 -0.089 0.000 1.021 96 G CA 1.653 46.712 45.100 -0.068 0.000 0.905 96 G HN 1.838 nan 8.290 nan 0.000 0.508 97 T N 0.365 114.836 114.554 -0.138 0.000 2.841 97 T HA 0.729 5.080 4.350 0.002 0.000 0.285 97 T C 0.241 174.725 174.700 -0.361 0.000 0.991 97 T CA 0.232 62.170 62.100 -0.269 0.000 0.966 97 T CB 2.074 70.716 68.868 -0.377 0.000 0.962 97 T HN 0.894 nan 8.240 nan 0.000 0.438 98 T N 0.495 114.953 114.554 -0.160 0.000 2.883 98 T HA 0.691 5.042 4.350 0.002 0.000 0.296 98 T C -0.530 174.270 174.700 0.167 0.000 1.117 98 T CA -1.024 61.104 62.100 0.046 0.000 1.006 98 T CB 0.847 69.743 68.868 0.048 0.000 1.191 98 T HN 0.378 nan 8.240 nan 0.000 0.508 99 L N 2.803 124.190 121.223 0.273 0.000 2.369 99 L HA 0.313 4.653 4.340 0.002 0.000 0.279 99 L C 2.138 179.085 176.870 0.127 0.000 1.108 99 L CA -0.414 54.561 54.840 0.225 0.000 0.852 99 L CB 0.238 42.411 42.059 0.190 0.000 1.169 99 L HN 0.881 nan 8.230 nan 0.000 0.452 100 N N 1.303 120.071 118.700 0.112 0.000 2.184 100 N HA -0.259 4.482 4.740 0.002 0.000 0.190 100 N C 1.724 177.269 175.510 0.059 0.000 1.011 100 N CA 1.509 54.604 53.050 0.076 0.000 0.867 100 N CB 0.291 38.822 38.487 0.074 0.000 0.993 100 N HN 0.789 nan 8.380 nan 0.000 0.433 101 S N -0.386 115.350 115.700 0.061 0.000 2.489 101 S HA -0.005 4.466 4.470 0.002 0.000 0.228 101 S C 0.437 175.060 174.600 0.039 0.000 0.995 101 S CA 0.221 58.448 58.200 0.045 0.000 0.934 101 S CB 0.000 63.224 63.200 0.040 0.000 0.771 101 S HN 0.272 nan 8.310 nan 0.000 0.522 102 E N 2.335 122.564 120.200 0.048 0.000 1.892 102 E HA 0.220 4.571 4.350 0.002 0.000 0.271 102 E C -0.654 175.965 176.600 0.032 0.000 1.146 102 E CA -0.118 56.306 56.400 0.040 0.000 1.096 102 E CB 0.245 29.975 29.700 0.050 0.000 1.155 102 E HN 0.284 nan 8.360 nan 0.000 0.458 103 K N 1.914 122.328 120.400 0.025 0.000 2.164 103 K HA 0.392 4.713 4.320 0.002 0.000 0.258 103 K C 0.418 177.026 176.600 0.014 0.000 0.951 103 K CA -0.796 55.502 56.287 0.018 0.000 0.844 103 K CB 2.062 34.572 32.500 0.016 0.000 1.099 103 K HN 0.263 nan 8.250 nan 0.000 0.435 104 L N 1.589 122.819 121.223 0.010 0.000 2.482 104 L HA -0.040 4.301 4.340 0.002 0.000 0.273 104 L C 1.804 178.680 176.870 0.009 0.000 1.228 104 L CA 0.062 54.908 54.840 0.010 0.000 0.827 104 L CB 0.458 42.521 42.059 0.007 0.000 1.099 104 L HN 0.815 nan 8.230 nan 0.000 0.494 105 A N 2.237 125.063 122.820 0.010 0.000 1.851 105 A HA -0.149 4.172 4.320 0.002 0.000 0.216 105 A C 0.703 178.292 177.584 0.007 0.000 1.195 105 A CA 1.630 53.672 52.037 0.009 0.000 0.622 105 A CB -0.343 18.662 19.000 0.009 0.000 0.831 105 A HN 0.820 nan 8.150 nan 0.000 0.444 106 Q N -1.208 118.597 119.800 0.007 0.000 2.423 106 Q HA 0.595 4.936 4.340 0.002 0.000 0.278 106 Q C -0.613 175.390 176.000 0.004 0.000 1.097 106 Q CA -0.779 55.028 55.803 0.005 0.000 0.809 106 Q CB 1.278 30.019 28.738 0.005 0.000 1.391 106 Q HN 0.373 nan 8.270 nan 0.000 0.428 107 E N 1.261 121.463 120.200 0.003 0.000 2.502 107 E HA -0.081 4.270 4.350 0.002 0.000 0.261 107 E C -0.758 175.843 176.600 0.002 0.000 0.974 107 E CA -0.133 56.267 56.400 0.000 0.000 0.936 107 E CB 0.618 30.318 29.700 -0.001 0.000 0.926 107 E HN 0.462 nan 8.360 nan 0.000 0.459 108 R N 3.556 124.056 120.500 0.001 0.000 2.265 108 R HA 0.295 4.636 4.340 0.002 0.000 0.319 108 R C -1.649 174.654 176.300 0.005 0.000 1.006 108 R CA -0.586 55.518 56.100 0.005 0.000 0.880 108 R CB 1.310 31.614 30.300 0.007 0.000 1.077 108 R HN 0.294 nan 8.270 nan 0.000 0.454 109 V N 7.014 126.934 119.914 0.010 0.000 2.370 109 V HA 0.433 4.554 4.120 0.002 0.000 0.283 109 V C 0.112 176.218 176.094 0.021 0.000 1.023 109 V CA -0.607 61.699 62.300 0.010 0.000 0.857 109 V CB 1.333 33.159 31.823 0.005 0.000 0.985 109 V HN 0.673 nan 8.190 nan 0.000 0.443 110 I N 4.158 124.743 120.570 0.025 0.000 2.354 110 I HA 0.571 4.742 4.170 0.002 0.000 0.292 110 I C 0.882 177.019 176.117 0.034 0.000 0.989 110 I CA -0.308 61.018 61.300 0.044 0.000 1.188 110 I CB 1.735 39.770 38.000 0.059 0.000 1.342 110 I HN 0.682 nan 8.210 nan 0.000 0.457 111 G N 4.149 112.975 108.800 0.043 0.000 2.425 111 G HA2 0.696 4.657 3.960 0.002 0.000 0.302 111 G HA3 0.696 4.657 3.960 0.002 0.000 0.302 111 G C -0.912 174.005 174.900 0.027 0.000 1.159 111 G CA -0.451 44.659 45.100 0.018 0.000 0.865 111 G HN 0.761 nan 8.290 nan 0.000 0.515 112 A N 2.026 124.834 122.820 -0.021 0.000 2.385 112 A HA 0.596 4.917 4.320 0.002 0.000 0.290 112 A C -0.202 177.314 177.584 -0.114 0.000 1.094 112 A CA -0.864 51.148 52.037 -0.043 0.000 0.729 112 A CB 0.971 19.933 19.000 -0.065 0.000 1.194 112 A HN 0.574 nan 8.150 nan 0.000 0.442 113 N N 0.731 119.347 118.700 -0.139 0.000 2.530 113 N HA 0.468 5.209 4.740 0.002 0.000 0.273 113 N C -0.756 174.471 175.510 -0.471 0.000 1.173 113 N CA 0.113 52.919 53.050 -0.405 0.000 0.967 113 N CB 1.801 39.979 38.487 -0.514 0.000 1.109 113 N HN 0.342 nan 8.380 nan 0.000 0.453 114 V N 2.278 121.790 119.914 -0.670 0.000 2.623 114 V HA 0.443 4.564 4.120 0.002 0.000 0.304 114 V C -0.809 174.949 176.094 -0.559 0.000 1.054 114 V CA -0.862 61.167 62.300 -0.452 0.000 0.882 114 V CB 2.069 33.734 31.823 -0.262 0.000 1.002 114 V HN 0.556 nan 8.190 nan 0.000 0.424 115 W N 2.823 124.003 121.300 -0.201 0.000 2.844 115 W HA 0.748 5.408 4.660 0.000 0.000 0.340 115 W C -1.184 175.144 176.519 -0.318 0.000 1.093 115 W CA -0.749 56.475 57.345 -0.201 0.000 1.212 115 W CB 2.377 31.739 29.460 -0.164 0.000 1.422 115 W HN 0.271 nan 8.180 nan 0.000 0.515 116 V N 3.133 123.023 119.914 -0.040 0.000 2.380 116 V HA 0.108 4.229 4.120 0.002 0.000 0.286 116 V C -0.255 175.782 176.094 -0.094 0.000 1.015 116 V CA -0.639 61.560 62.300 -0.167 0.000 0.834 116 V CB 1.152 32.897 31.823 -0.129 0.000 1.009 116 V HN 0.668 nan 8.190 nan 0.000 0.428 117 D N 4.458 124.740 120.400 -0.197 0.000 2.723 117 D HA -0.205 4.436 4.640 0.002 0.000 0.236 117 D C 1.316 177.626 176.300 0.016 0.000 1.138 117 D CA 1.625 55.605 54.000 -0.034 0.000 0.676 117 D CB -1.030 39.795 40.800 0.041 0.000 1.069 117 D HN 1.335 nan 8.370 nan 0.000 0.430 118 G N -1.062 107.738 108.800 -0.001 0.000 2.320 118 G HA2 -0.326 3.635 3.960 0.002 0.000 0.242 118 G HA3 -0.326 3.635 3.960 0.002 0.000 0.242 118 G C 0.356 175.364 174.900 0.181 0.000 1.033 118 G CA 0.192 45.311 45.100 0.031 0.000 0.620 118 G HN 0.445 nan 8.290 nan 0.000 0.517 119 I N 2.301 122.965 120.570 0.156 0.000 2.452 119 I HA 0.222 4.393 4.170 0.002 0.000 0.287 119 I C 0.968 177.200 176.117 0.191 0.000 1.079 119 I CA -0.376 61.017 61.300 0.156 0.000 1.387 119 I CB 0.720 38.767 38.000 0.079 0.000 1.404 119 I HN 0.402 nan 8.210 nan 0.000 0.522 120 Q N 6.171 126.073 119.800 0.170 0.000 2.313 120 Q HA 0.100 4.441 4.340 0.002 0.000 0.266 120 Q C -0.517 175.394 176.000 -0.147 0.000 0.989 120 Q CA -0.055 55.666 55.803 -0.137 0.000 0.890 120 Q CB 0.864 29.538 28.738 -0.107 0.000 1.200 120 Q HN 0.412 nan 8.270 nan 0.000 0.396 121 K N 2.323 122.579 120.400 -0.240 0.000 2.393 121 K HA 0.223 4.544 4.320 0.002 0.000 0.241 121 K C -0.558 175.960 176.600 -0.138 0.000 1.055 121 K CA -0.724 55.503 56.287 -0.101 0.000 0.951 121 K CB 0.603 33.119 32.500 0.026 0.000 1.285 121 K HN 0.753 nan 8.250 nan 0.000 0.500 122 E N 0.784 120.948 120.200 -0.059 0.000 2.437 122 E HA -0.009 4.342 4.350 0.002 0.000 0.263 122 E C -0.772 175.767 176.600 -0.101 0.000 1.030 122 E CA 0.273 56.630 56.400 -0.072 0.000 0.934 122 E CB 0.564 30.239 29.700 -0.042 0.000 0.943 122 E HN 0.263 nan 8.360 nan 0.000 0.444 123 T N 3.945 118.433 114.554 -0.111 0.000 2.910 123 T HA 0.182 4.533 4.350 0.002 0.000 0.293 123 T C -0.488 174.169 174.700 -0.072 0.000 1.015 123 T CA -0.651 61.377 62.100 -0.120 0.000 1.094 123 T CB 0.976 69.775 68.868 -0.115 0.000 0.968 123 T HN 0.382 nan 8.240 nan 0.000 0.521 124 E N 1.774 121.937 120.200 -0.063 0.000 2.235 124 E HA 0.592 4.942 4.350 0.002 0.000 0.265 124 E C -0.610 175.973 176.600 -0.029 0.000 0.940 124 E CA -0.688 55.691 56.400 -0.035 0.000 0.819 124 E CB 1.947 31.635 29.700 -0.019 0.000 1.206 124 E HN 0.435 nan 8.360 nan 0.000 0.409 125 L N 2.002 123.213 121.223 -0.018 0.000 2.381 125 L HA 0.618 4.959 4.340 0.002 0.000 0.268 125 L C -0.032 176.835 176.870 -0.004 0.000 0.997 125 L CA -0.929 53.904 54.840 -0.011 0.000 0.818 125 L CB 1.637 43.689 42.059 -0.012 0.000 1.310 125 L HN 0.481 nan 8.230 nan 0.000 0.416 126 I N -0.839 119.732 120.570 0.002 0.000 2.865 126 I HA 0.724 4.895 4.170 0.002 0.000 0.302 126 I C -1.164 174.951 176.117 -0.002 0.000 1.140 126 I CA -0.852 60.449 61.300 0.002 0.000 1.021 126 I CB 2.595 40.601 38.000 0.010 0.000 1.233 126 I HN 0.608 nan 8.210 nan 0.000 0.427 127 R N 1.299 121.791 120.500 -0.014 0.000 2.867 127 R HA 0.819 5.160 4.340 0.002 0.000 0.268 127 R C -1.138 175.138 176.300 -0.040 0.000 1.014 127 R CA -0.887 55.203 56.100 -0.017 0.000 0.946 127 R CB 2.362 32.655 30.300 -0.011 0.000 1.208 127 R HN 0.815 nan 8.270 nan 0.000 0.477 128 T N -0.089 114.444 114.554 -0.035 0.000 2.942 128 T HA 0.223 4.574 4.350 0.002 0.000 0.327 128 T C -1.245 173.437 174.700 -0.029 0.000 1.360 128 T CA -0.746 61.322 62.100 -0.054 0.000 1.055 128 T CB 0.939 69.762 68.868 -0.075 0.000 1.261 128 T HN 0.812 nan 8.240 nan 0.000 0.485 129 N N 1.750 120.434 118.700 -0.026 0.000 2.177 129 N HA 0.250 4.991 4.740 0.002 0.000 0.218 129 N C -0.217 175.288 175.510 -0.008 0.000 1.182 129 N CA -0.531 52.512 53.050 -0.011 0.000 0.882 129 N CB 0.289 38.773 38.487 -0.005 0.000 1.052 129 N HN 0.402 nan 8.380 nan 0.000 0.519 130 K N 0.373 120.762 120.400 -0.018 0.000 2.218 130 K HA 0.363 4.683 4.320 0.002 0.000 0.276 130 K C 1.209 177.808 176.600 -0.003 0.000 1.022 130 K CA -0.013 56.269 56.287 -0.009 0.000 0.946 130 K CB 1.048 33.535 32.500 -0.023 0.000 1.000 130 K HN 0.207 nan 8.250 nan 0.000 0.468 131 K N 2.377 122.783 120.400 0.010 0.000 2.217 131 K HA -0.044 4.277 4.320 0.002 0.000 0.202 131 K C 0.512 177.121 176.600 0.014 0.000 1.051 131 K CA 1.265 57.560 56.287 0.014 0.000 0.952 131 K CB -0.370 32.142 32.500 0.020 0.000 0.736 131 K HN 0.610 nan 8.250 nan 0.000 0.453 132 N N -0.166 118.543 118.700 0.015 0.000 2.461 132 N HA 0.343 5.084 4.740 0.002 0.000 0.284 132 N C -1.946 173.561 175.510 -0.005 0.000 1.049 132 N CA -0.354 52.705 53.050 0.015 0.000 0.889 132 N CB 2.008 40.520 38.487 0.042 0.000 1.365 132 N HN 0.081 nan 8.380 nan 0.000 0.499 133 V N 1.796 121.690 119.914 -0.035 0.000 2.628 133 V HA 0.526 4.647 4.120 0.002 0.000 0.306 133 V C 0.261 176.300 176.094 -0.092 0.000 1.045 133 V CA -0.426 61.830 62.300 -0.074 0.000 0.905 133 V CB 1.858 33.618 31.823 -0.106 0.000 0.997 133 V HN 0.790 nan 8.190 nan 0.000 0.436 134 T N 3.875 118.366 114.554 -0.104 0.000 2.918 134 T HA 0.186 4.537 4.350 0.002 0.000 0.302 134 T C 0.980 175.581 174.700 -0.164 0.000 1.045 134 T CA -0.140 61.897 62.100 -0.105 0.000 1.114 134 T CB 1.088 69.908 68.868 -0.080 0.000 0.965 134 T HN 0.657 nan 8.240 nan 0.000 0.540 135 L N 1.314 122.430 121.223 -0.178 0.000 2.187 135 L HA -0.061 4.280 4.340 0.002 0.000 0.213 135 L C 2.719 179.468 176.870 -0.202 0.000 1.100 135 L CA 1.676 56.353 54.840 -0.271 0.000 0.765 135 L CB -1.013 40.895 42.059 -0.252 0.000 0.904 135 L HN 0.947 nan 8.230 nan 0.000 0.437 136 Q N -0.564 119.125 119.800 -0.185 0.000 2.046 136 Q HA -0.279 4.062 4.340 0.002 0.000 0.200 136 Q C 2.195 178.040 176.000 -0.257 0.000 0.975 136 Q CA 2.005 57.548 55.803 -0.432 0.000 0.836 136 Q CB -0.154 28.179 28.738 -0.675 0.000 0.896 136 Q HN 0.704 nan 8.270 nan 0.000 0.428 137 E N 0.017 120.092 120.200 -0.209 0.000 2.085 137 E HA -0.217 4.134 4.350 0.002 0.000 0.194 137 E C 2.056 178.502 176.600 -0.255 0.000 0.994 137 E CA 1.221 57.419 56.400 -0.337 0.000 0.801 137 E CB -0.102 29.229 29.700 -0.615 0.000 0.743 137 E HN 0.406 nan 8.360 nan 0.000 0.453 138 L N 0.539 121.662 121.223 -0.166 0.000 2.027 138 L HA -0.157 4.184 4.340 0.002 0.000 0.206 138 L C 2.502 179.474 176.870 0.170 0.000 1.074 138 L CA 1.324 56.166 54.840 0.003 0.000 0.745 138 L CB -0.529 41.554 42.059 0.040 0.000 0.898 138 L HN 0.213 nan 8.230 nan 0.000 0.433 139 D N 0.722 121.184 120.400 0.103 0.000 2.104 139 D HA -0.186 4.455 4.640 0.002 0.000 0.194 139 D C 2.188 178.526 176.300 0.063 0.000 0.994 139 D CA 1.377 55.512 54.000 0.225 0.000 0.830 139 D CB -0.023 40.774 40.800 -0.005 0.000 0.959 139 D HN 0.224 nan 8.370 nan 0.000 0.452 140 I N 0.148 120.761 120.570 0.073 0.000 2.163 140 I HA -0.271 3.900 4.170 0.002 0.000 0.243 140 I C 2.391 178.584 176.117 0.126 0.000 1.085 140 I CA 1.195 62.610 61.300 0.191 0.000 1.347 140 I CB -0.201 37.977 38.000 0.298 0.000 1.044 140 I HN -0.002 nan 8.210 nan 0.000 0.408 141 K N 0.142 120.603 120.400 0.101 0.000 2.147 141 K HA -0.130 4.191 4.320 0.002 0.000 0.205 141 K C 2.088 178.713 176.600 0.041 0.000 1.049 141 K CA 1.026 57.355 56.287 0.070 0.000 0.936 141 K CB 0.022 32.537 32.500 0.026 0.000 0.722 141 K HN 0.218 nan 8.250 nan 0.000 0.446 142 I N 1.308 121.904 120.570 0.044 0.000 2.406 142 I HA -0.160 4.011 4.170 0.002 0.000 0.249 142 I C 1.979 178.077 176.117 -0.032 0.000 1.122 142 I CA 1.220 62.525 61.300 0.008 0.000 1.431 142 I CB -0.388 37.614 38.000 0.002 0.000 1.087 142 I HN 0.144 nan 8.210 nan 0.000 0.424 143 R N 0.352 120.800 120.500 -0.086 0.000 2.115 143 R HA -0.194 4.147 4.340 0.002 0.000 0.230 143 R C 2.079 178.351 176.300 -0.046 0.000 1.111 143 R CA 0.956 56.959 56.100 -0.161 0.000 0.976 143 R CB -0.277 29.719 30.300 -0.508 0.000 0.870 143 R HN 0.197 nan 8.270 nan 0.000 0.445 144 K N 1.724 122.125 120.400 0.000 0.000 2.026 144 K HA -0.101 4.220 4.320 0.002 0.000 0.208 144 K C 1.871 178.478 176.600 0.012 0.000 1.048 144 K CA 1.350 57.643 56.287 0.011 0.000 0.929 144 K CB -0.282 32.227 32.500 0.015 0.000 0.713 144 K HN 0.063 nan 8.250 nan 0.000 0.439 145 I N 0.596 121.174 120.570 0.015 0.000 2.142 145 I HA -0.290 3.880 4.170 0.002 0.000 0.240 145 I C 2.169 178.319 176.117 0.056 0.000 1.078 145 I CA 1.262 62.576 61.300 0.022 0.000 1.343 145 I CB -0.273 37.739 38.000 0.021 0.000 1.046 145 I HN 0.163 nan 8.210 nan 0.000 0.405 146 L N -0.279 120.990 121.223 0.077 0.000 2.079 146 L HA -0.246 4.095 4.340 0.002 0.000 0.210 146 L C 2.732 179.684 176.870 0.137 0.000 1.081 146 L CA 1.365 56.302 54.840 0.161 0.000 0.752 146 L CB -0.656 41.419 42.059 0.026 0.000 0.896 146 L HN 0.278 nan 8.230 nan 0.000 0.433 147 S N -0.144 115.604 115.700 0.080 0.000 2.348 147 S HA -0.198 4.273 4.470 0.002 0.000 0.221 147 S C 1.619 176.338 174.600 0.198 0.000 1.033 147 S CA 1.725 60.013 58.200 0.146 0.000 1.010 147 S CB -0.132 63.117 63.200 0.082 0.000 0.891 147 S HN 0.402 nan 8.310 nan 0.000 0.442 148 D N 0.596 121.064 120.400 0.113 0.000 2.117 148 D HA -0.026 4.615 4.640 0.002 0.000 0.198 148 D C 2.046 178.334 176.300 -0.020 0.000 0.982 148 D CA 1.061 55.109 54.000 0.081 0.000 0.828 148 D CB -0.253 40.568 40.800 0.034 0.000 0.967 148 D HN 0.294 nan 8.370 nan 0.000 0.464 149 K N -0.638 119.700 120.400 -0.103 0.000 2.076 149 K HA -0.015 4.306 4.320 0.002 0.000 0.204 149 K C 1.050 177.284 176.600 -0.609 0.000 1.051 149 K CA 0.932 56.983 56.287 -0.395 0.000 0.949 149 K CB -0.036 32.150 32.500 -0.523 0.000 0.726 149 K HN 0.198 nan 8.250 nan 0.000 0.443 150 Y N 0.073 120.382 120.300 0.015 0.000 2.500 150 Y HA 0.305 4.856 4.550 0.001 0.000 0.246 150 Y C -0.447 175.488 175.900 0.058 0.000 1.146 150 Y CA -0.517 57.593 58.100 0.016 0.000 1.230 150 Y CB 0.539 38.994 38.460 -0.007 0.000 1.214 150 Y HN -0.127 nan 8.280 nan 0.000 0.526 151 K N 0.619 121.145 120.400 0.210 0.000 3.071 151 K HA -0.243 4.077 4.320 0.002 0.000 0.265 151 K C 0.898 177.715 176.600 0.361 0.000 1.060 151 K CA 0.890 57.379 56.287 0.336 0.000 0.767 151 K CB -2.214 30.351 32.500 0.108 0.000 1.241 151 K HN 0.656 nan 8.250 nan 0.000 0.486 152 I N -3.750 116.941 120.570 0.202 0.000 2.335 152 I HA -0.256 3.915 4.170 0.002 0.000 0.251 152 I C 1.415 177.531 176.117 -0.002 0.000 1.129 152 I CA 1.251 62.558 61.300 0.012 0.000 1.402 152 I CB -0.279 37.513 38.000 -0.347 0.000 1.069 152 I HN 0.223 nan 8.210 nan 0.000 0.424 153 Y N -0.593 119.918 120.300 0.353 0.000 2.658 153 Y HA 0.340 4.891 4.550 0.002 0.000 0.276 153 Y C -0.214 175.796 175.900 0.183 0.000 1.167 153 Y CA -0.875 57.403 58.100 0.296 0.000 1.230 153 Y CB 0.116 38.731 38.460 0.257 0.000 1.144 153 Y HN 0.017 nan 8.280 nan 0.000 0.529 154 Y N 0.804 121.297 120.300 0.322 0.000 2.313 154 Y HA 0.134 4.684 4.550 0.001 0.000 0.332 154 Y C 1.520 177.515 175.900 0.158 0.000 1.071 154 Y CA -0.798 57.422 58.100 0.198 0.000 1.169 154 Y CB 1.199 39.743 38.460 0.140 0.000 1.192 154 Y HN -0.015 nan 8.280 nan 0.000 0.487 155 K N 0.943 121.484 120.400 0.234 0.000 2.044 155 K HA -0.197 4.124 4.320 0.002 0.000 0.210 155 K C -0.102 176.580 176.600 0.137 0.000 1.049 155 K CA 2.063 58.445 56.287 0.158 0.000 0.927 155 K CB 0.074 32.636 32.500 0.104 0.000 0.713 155 K HN 0.674 nan 8.250 nan 0.000 0.443 156 D N 0.930 121.419 120.400 0.148 0.000 2.894 156 D HA 0.051 4.692 4.640 0.002 0.000 0.248 156 D C -0.609 175.748 176.300 0.094 0.000 1.291 156 D CA 0.033 54.093 54.000 0.099 0.000 0.840 156 D CB 0.565 41.408 40.800 0.071 0.000 1.044 156 D HN 0.211 nan 8.370 nan 0.000 0.484 157 S N -0.678 115.099 115.700 0.128 0.000 2.654 157 S HA 0.230 4.701 4.470 0.002 0.000 0.283 157 S C 1.274 175.926 174.600 0.086 0.000 1.180 157 S CA -0.826 57.439 58.200 0.109 0.000 1.021 157 S CB 1.904 65.207 63.200 0.171 0.000 1.018 157 S HN 0.241 nan 8.310 nan 0.000 0.532 158 E N 0.359 120.604 120.200 0.075 0.000 2.347 158 E HA -0.016 4.335 4.350 0.002 0.000 0.196 158 E C 0.129 176.776 176.600 0.079 0.000 1.008 158 E CA 0.307 56.746 56.400 0.066 0.000 0.852 158 E CB -0.187 29.548 29.700 0.059 0.000 0.783 158 E HN 0.504 nan 8.360 nan 0.000 0.505 159 I N 2.631 123.265 120.570 0.108 0.000 2.496 159 I HA -0.030 4.141 4.170 0.002 0.000 0.285 159 I C 0.945 177.121 176.117 0.099 0.000 1.080 159 I CA 0.151 61.529 61.300 0.130 0.000 1.404 159 I CB 1.244 39.347 38.000 0.172 0.000 1.403 159 I HN 0.204 nan 8.210 nan 0.000 0.539 160 S N 4.732 120.480 115.700 0.079 0.000 2.728 160 S HA 0.326 4.797 4.470 0.002 0.000 0.257 160 S C 0.302 174.851 174.600 -0.085 0.000 1.060 160 S CA -0.420 57.706 58.200 -0.124 0.000 1.126 160 S CB 0.619 63.774 63.200 -0.074 0.000 1.099 160 S HN 0.637 nan 8.310 nan 0.000 0.617 161 K N 0.171 120.767 120.400 0.327 0.000 2.525 161 K HA 0.671 4.992 4.320 0.002 0.000 0.254 161 K C -1.028 175.897 176.600 0.542 0.000 0.934 161 K CA -0.559 56.032 56.287 0.506 0.000 0.802 161 K CB 2.197 34.881 32.500 0.307 0.000 1.295 161 K HN 0.242 nan 8.250 nan 0.000 0.433 162 G N 1.330 110.374 108.800 0.406 0.000 2.718 162 G HA2 0.657 4.618 3.960 0.002 0.000 0.295 162 G HA3 0.657 4.618 3.960 0.002 0.000 0.295 162 G C -2.293 172.692 174.900 0.142 0.000 1.421 162 G CA -0.534 44.676 45.100 0.184 0.000 0.902 162 G HN 0.334 nan 8.290 nan 0.000 0.501 163 L N 1.212 122.510 121.223 0.126 0.000 2.470 163 L HA 0.739 5.080 4.340 0.002 0.000 0.268 163 L C -1.208 175.702 176.870 0.066 0.000 0.964 163 L CA -0.700 54.210 54.840 0.116 0.000 0.839 163 L CB 1.707 43.854 42.059 0.147 0.000 1.276 163 L HN 0.486 nan 8.230 nan 0.000 0.403 164 I N 3.903 124.520 120.570 0.079 0.000 2.378 164 I HA 0.435 4.606 4.170 0.002 0.000 0.291 164 I C -0.387 175.719 176.117 -0.017 0.000 0.992 164 I CA -0.439 60.857 61.300 -0.006 0.000 1.154 164 I CB 1.807 39.816 38.000 0.014 0.000 1.315 164 I HN 0.612 nan 8.210 nan 0.000 0.448 165 E N 5.388 125.499 120.200 -0.148 0.000 2.176 165 E HA 0.449 4.800 4.350 0.002 0.000 0.267 165 E C -1.491 174.954 176.600 -0.258 0.000 0.893 165 E CA -0.629 55.716 56.400 -0.090 0.000 0.761 165 E CB 1.658 31.340 29.700 -0.030 0.000 1.133 165 E HN 0.298 nan 8.360 nan 0.000 0.409 166 F N 2.463 122.442 119.950 0.048 0.000 2.308 166 F HA 0.270 4.798 4.527 0.001 0.000 0.370 166 F C -0.111 175.706 175.800 0.027 0.000 1.100 166 F CA -0.810 57.225 58.000 0.058 0.000 1.108 166 F CB 0.845 39.930 39.000 0.141 0.000 1.293 166 F HN 0.285 nan 8.300 nan 0.000 0.478 167 D N 3.590 123.969 120.400 -0.035 0.000 2.225 167 D HA 0.356 4.997 4.640 0.002 0.000 0.248 167 D C 0.062 176.358 176.300 -0.006 0.000 1.096 167 D CA -0.165 53.768 54.000 -0.111 0.000 0.863 167 D CB 0.931 41.468 40.800 -0.438 0.000 1.156 167 D HN 0.141 nan 8.370 nan 0.000 0.450 168 M N 1.779 121.416 119.600 0.061 0.000 2.342 168 M HA 0.232 4.713 4.480 0.002 0.000 0.332 168 M C 1.389 177.729 176.300 0.066 0.000 1.166 168 M CA -0.379 54.978 55.300 0.096 0.000 1.086 168 M CB 1.106 33.787 32.600 0.136 0.000 1.541 168 M HN 0.310 nan 8.290 nan 0.000 0.462 169 K N 0.335 120.780 120.400 0.075 0.000 2.152 169 K HA -0.085 4.236 4.320 0.002 0.000 0.206 169 K C 0.636 177.269 176.600 0.055 0.000 1.048 169 K CA 1.208 57.538 56.287 0.072 0.000 0.933 169 K CB -0.269 32.270 32.500 0.066 0.000 0.721 169 K HN 0.873 nan 8.250 nan 0.000 0.447 170 T N -0.170 114.414 114.554 0.049 0.000 2.828 170 T HA 0.117 4.468 4.350 0.002 0.000 0.290 170 T C -1.961 172.752 174.700 0.022 0.000 1.019 170 T CA -1.708 60.413 62.100 0.034 0.000 1.031 170 T CB 0.971 69.860 68.868 0.034 0.000 1.001 170 T HN -0.058 nan 8.240 nan 0.000 0.531 171 P HA 0.027 nan 4.420 nan 0.000 0.296 171 P C 0.127 177.404 177.300 -0.038 0.000 1.447 171 P CA 0.100 63.195 63.100 -0.007 0.000 0.750 171 P CB -0.060 31.635 31.700 -0.008 0.000 1.451 172 R N 1.473 121.948 120.500 -0.042 0.000 2.528 172 R HA 0.420 4.761 4.340 0.002 0.000 0.271 172 R C -0.299 175.906 176.300 -0.158 0.000 1.056 172 R CA -0.270 55.757 56.100 -0.122 0.000 1.117 172 R CB 0.472 30.719 30.300 -0.088 0.000 1.085 172 R HN -0.029 nan 8.270 nan 0.000 0.530 173 D N 2.522 122.719 120.400 -0.339 0.000 2.931 173 D HA 0.115 4.756 4.640 0.002 0.000 0.215 173 D C -1.519 174.522 176.300 -0.432 0.000 1.297 173 D CA -0.358 53.490 54.000 -0.252 0.000 0.892 173 D CB 0.687 41.410 40.800 -0.129 0.000 1.642 173 D HN 0.402 nan 8.370 nan 0.000 0.560 174 Y N 1.007 121.317 120.300 0.018 0.000 2.446 174 Y HA 0.542 5.093 4.550 0.001 0.000 0.338 174 Y C 0.716 176.609 175.900 -0.012 0.000 1.055 174 Y CA -0.436 57.632 58.100 -0.054 0.000 1.101 174 Y CB 2.176 40.571 38.460 -0.108 0.000 1.221 174 Y HN 0.402 nan 8.280 nan 0.000 0.460 175 S N 1.048 116.693 115.700 -0.092 0.000 2.570 175 S HA 0.843 5.314 4.470 0.002 0.000 0.270 175 S C -1.611 172.750 174.600 -0.398 0.000 1.149 175 S CA -0.954 57.192 58.200 -0.091 0.000 0.837 175 S CB 1.476 64.665 63.200 -0.018 0.000 1.124 175 S HN 0.413 nan 8.310 nan 0.000 0.465 176 F N 0.705 120.765 119.950 0.184 0.000 2.578 176 F HA 0.456 4.984 4.527 0.002 0.000 0.311 176 F C -0.434 175.403 175.800 0.061 0.000 1.094 176 F CA -0.724 57.344 58.000 0.113 0.000 0.923 176 F CB 1.859 40.944 39.000 0.142 0.000 1.230 176 F HN 0.687 nan 8.300 nan 0.000 0.450 177 D N 3.744 124.283 120.400 0.231 0.000 2.313 177 D HA 0.162 4.803 4.640 0.002 0.000 0.239 177 D C 1.092 177.445 176.300 0.088 0.000 1.142 177 D CA -0.286 53.797 54.000 0.138 0.000 0.847 177 D CB 1.126 41.986 40.800 0.101 0.000 1.082 177 D HN 0.678 nan 8.370 nan 0.000 0.480 178 I N 1.334 121.886 120.570 -0.029 0.000 2.850 178 I HA -0.141 4.030 4.170 0.002 0.000 0.266 178 I C 0.197 176.138 176.117 -0.293 0.000 1.257 178 I CA 0.858 62.030 61.300 -0.213 0.000 1.465 178 I CB -0.356 37.356 38.000 -0.479 0.000 1.091 178 I HN 0.260 nan 8.210 nan 0.000 0.467 179 Y N 0.122 120.527 120.300 0.174 0.000 2.557 179 Y HA 0.235 4.786 4.550 0.002 0.000 0.247 179 Y C 0.654 176.611 175.900 0.096 0.000 1.164 179 Y CA -0.556 57.661 58.100 0.195 0.000 1.218 179 Y CB 0.325 38.904 38.460 0.198 0.000 1.210 179 Y HN 0.112 nan 8.280 nan 0.000 0.529 180 D N 1.402 121.833 120.400 0.051 0.000 3.134 180 D HA 0.159 4.800 4.640 0.002 0.000 0.248 180 D C -0.152 176.081 176.300 -0.111 0.000 1.273 180 D CA 0.132 53.979 54.000 -0.256 0.000 0.904 180 D CB -0.492 40.040 40.800 -0.446 0.000 1.089 180 D HN 0.202 nan 8.370 nan 0.000 0.478 181 L N 0.377 121.600 121.223 -0.001 0.000 2.473 181 L HA 0.203 4.544 4.340 0.002 0.000 0.268 181 L C 1.365 178.210 176.870 -0.043 0.000 1.215 181 L CA -0.265 54.565 54.840 -0.017 0.000 0.823 181 L CB 0.523 42.591 42.059 0.016 0.000 1.099 181 L HN -0.169 nan 8.230 nan 0.000 0.483 182 K N 0.703 121.061 120.400 -0.070 0.000 2.437 182 K HA 0.369 4.690 4.320 0.002 0.000 0.205 182 K C 0.040 176.614 176.600 -0.043 0.000 1.026 182 K CA 0.020 56.272 56.287 -0.058 0.000 1.153 182 K CB 0.534 32.984 32.500 -0.085 0.000 0.863 182 K HN 0.786 nan 8.250 nan 0.000 0.502 183 G N -0.007 108.772 108.800 -0.035 0.000 2.323 183 G HA2 0.045 4.006 3.960 0.002 0.000 0.291 183 G HA3 0.045 4.006 3.960 0.002 0.000 0.291 183 G C -0.839 174.044 174.900 -0.029 0.000 1.278 183 G CA -0.453 44.632 45.100 -0.026 0.000 0.860 183 G HN 0.100 nan 8.290 nan 0.000 0.504 184 E N -1.040 119.143 120.200 -0.028 0.000 2.539 184 E HA 0.204 4.555 4.350 0.002 0.000 0.215 184 E C -0.142 176.420 176.600 -0.063 0.000 0.965 184 E CA -0.372 56.005 56.400 -0.038 0.000 1.019 184 E CB 0.476 30.162 29.700 -0.024 0.000 1.059 184 E HN 0.211 nan 8.360 nan 0.000 0.496 185 N N 1.474 120.139 118.700 -0.058 0.000 2.405 185 N HA 0.072 4.813 4.740 0.002 0.000 0.299 185 N C -0.243 175.162 175.510 -0.174 0.000 1.075 185 N CA -0.423 52.592 53.050 -0.059 0.000 0.884 185 N CB 1.818 40.352 38.487 0.078 0.000 1.194 185 N HN -0.047 nan 8.380 nan 0.000 0.491 186 D N 0.894 121.130 120.400 -0.274 0.000 2.149 186 D HA -0.205 4.436 4.640 0.002 0.000 0.198 186 D C 2.001 177.826 176.300 -0.793 0.000 0.990 186 D CA 1.565 55.249 54.000 -0.527 0.000 0.839 186 D CB -0.453 39.997 40.800 -0.584 0.000 0.948 186 D HN 0.716 nan 8.370 nan 0.000 0.460 187 Y N 0.791 120.605 120.300 -0.811 0.000 2.241 187 Y HA -0.232 4.319 4.550 0.002 0.000 0.286 187 Y C 2.429 178.211 175.900 -0.196 0.000 1.166 187 Y CA 2.203 60.045 58.100 -0.429 0.000 1.203 187 Y CB -0.922 37.530 38.460 -0.013 0.000 0.977 187 Y HN 0.093 nan 8.280 nan 0.000 0.529 188 E N -0.917 119.163 120.200 -0.201 0.000 2.065 188 E HA 0.052 4.403 4.350 0.002 0.000 0.191 188 E C 2.111 178.561 176.600 -0.251 0.000 0.960 188 E CA 0.711 57.011 56.400 -0.166 0.000 0.824 188 E CB -0.222 29.424 29.700 -0.090 0.000 0.793 188 E HN 0.613 nan 8.360 nan 0.000 0.459 189 I N 2.089 122.516 120.570 -0.237 0.000 2.143 189 I HA -0.330 3.841 4.170 0.002 0.000 0.245 189 I C 1.225 177.146 176.117 -0.326 0.000 1.068 189 I CA 1.412 62.569 61.300 -0.239 0.000 1.326 189 I CB -0.310 37.566 38.000 -0.207 0.000 1.028 189 I HN 0.142 nan 8.210 nan 0.000 0.412 190 D N 0.590 120.755 120.400 -0.390 0.000 2.349 190 D HA -0.063 4.578 4.640 0.002 0.000 0.224 190 D C 1.734 177.578 176.300 -0.759 0.000 1.029 190 D CA 0.411 54.176 54.000 -0.390 0.000 0.879 190 D CB -0.059 40.675 40.800 -0.109 0.000 0.906 190 D HN 0.404 nan 8.370 nan 0.000 0.528 191 K N 0.889 120.773 120.400 -0.859 0.000 2.442 191 K HA -0.067 4.254 4.320 0.002 0.000 0.198 191 K C 2.197 178.522 176.600 -0.459 0.000 1.044 191 K CA 0.269 56.045 56.287 -0.851 0.000 0.948 191 K CB -0.065 32.153 32.500 -0.470 0.000 0.762 191 K HN 0.358 nan 8.250 nan 0.000 0.472 192 I N -2.319 117.969 120.570 -0.469 0.000 2.614 192 I HA -0.233 3.938 4.170 0.002 0.000 0.258 192 I C 1.051 176.971 176.117 -0.328 0.000 1.189 192 I CA 1.369 62.434 61.300 -0.391 0.000 1.462 192 I CB -0.214 37.481 38.000 -0.508 0.000 1.092 192 I HN 0.064 nan 8.210 nan 0.000 0.442 193 Y N 1.881 122.132 120.300 -0.082 0.000 2.462 193 Y HA 0.098 4.649 4.550 0.001 0.000 0.261 193 Y C 2.363 178.291 175.900 0.047 0.000 1.146 193 Y CA 0.237 58.335 58.100 -0.002 0.000 1.283 193 Y CB -0.055 38.404 38.460 -0.002 0.000 1.090 193 Y HN 0.319 nan 8.280 nan 0.000 0.526 194 E N 0.819 121.112 120.200 0.155 0.000 2.333 194 E HA -0.223 4.128 4.350 0.002 0.000 0.198 194 E C 0.988 177.726 176.600 0.229 0.000 1.007 194 E CA 1.354 57.902 56.400 0.246 0.000 0.845 194 E CB -0.363 29.533 29.700 0.326 0.000 0.766 194 E HN 0.532 nan 8.360 nan 0.000 0.507 195 D N 1.220 121.729 120.400 0.181 0.000 2.348 195 D HA -0.210 4.431 4.640 0.002 0.000 0.216 195 D C 0.403 176.830 176.300 0.212 0.000 0.970 195 D CA 0.793 54.901 54.000 0.180 0.000 0.889 195 D CB -0.584 40.293 40.800 0.129 0.000 0.912 195 D HN 0.212 nan 8.370 nan 0.000 0.524 196 N N -0.019 118.812 118.700 0.219 0.000 2.708 196 N HA -0.255 4.485 4.740 0.002 0.000 0.249 196 N C -0.684 174.913 175.510 0.144 0.000 1.097 196 N CA 0.820 53.992 53.050 0.203 0.000 0.710 196 N CB -1.341 37.350 38.487 0.340 0.000 1.032 196 N HN 0.249 nan 8.380 nan 0.000 0.551 197 K N 0.182 120.647 120.400 0.109 0.000 2.504 197 K HA 0.069 4.390 4.320 0.002 0.000 0.278 197 K C -0.717 175.873 176.600 -0.016 0.000 1.025 197 K CA 0.839 57.148 56.287 0.037 0.000 1.093 197 K CB 0.215 32.707 32.500 -0.013 0.000 0.873 197 K HN 0.221 nan 8.250 nan 0.000 0.483 198 T N 5.348 119.893 114.554 -0.015 0.000 2.861 198 T HA 0.494 4.845 4.350 0.002 0.000 0.287 198 T C -0.642 174.022 174.700 -0.060 0.000 1.003 198 T CA -0.785 61.298 62.100 -0.028 0.000 0.977 198 T CB 0.674 69.571 68.868 0.047 0.000 0.996 198 T HN 0.408 nan 8.240 nan 0.000 0.448 199 L N 1.920 123.090 121.223 -0.087 0.000 2.330 199 L HA 0.589 4.930 4.340 0.002 0.000 0.271 199 L C 0.279 177.138 176.870 -0.018 0.000 1.013 199 L CA -1.147 53.651 54.840 -0.069 0.000 0.816 199 L CB 1.674 43.663 42.059 -0.117 0.000 1.287 199 L HN 0.416 nan 8.230 nan 0.000 0.435 200 K N 0.757 121.162 120.400 0.009 0.000 2.284 200 K HA 0.173 4.494 4.320 0.002 0.000 0.287 200 K C 0.720 177.332 176.600 0.020 0.000 1.081 200 K CA -0.161 56.137 56.287 0.019 0.000 0.910 200 K CB 1.100 33.618 32.500 0.030 0.000 1.088 200 K HN 0.648 nan 8.250 nan 0.000 0.478 201 S N 3.440 119.148 115.700 0.012 0.000 2.380 201 S HA -0.180 4.290 4.470 0.002 0.000 0.229 201 S C 0.880 175.496 174.600 0.027 0.000 1.043 201 S CA 1.643 59.852 58.200 0.015 0.000 1.038 201 S CB -0.132 63.071 63.200 0.005 0.000 0.872 201 S HN 0.701 nan 8.310 nan 0.000 0.456 202 D N 0.920 121.336 120.400 0.027 0.000 2.269 202 D HA -0.036 4.605 4.640 0.002 0.000 0.208 202 D C 1.094 177.418 176.300 0.041 0.000 0.963 202 D CA 0.708 54.727 54.000 0.032 0.000 0.864 202 D CB -0.352 40.464 40.800 0.027 0.000 0.936 202 D HN 0.330 nan 8.370 nan 0.000 0.505 203 D N 0.189 120.615 120.400 0.044 0.000 2.347 203 D HA 0.044 4.685 4.640 0.002 0.000 0.215 203 D C 0.899 177.241 176.300 0.070 0.000 0.976 203 D CA 0.092 54.124 54.000 0.055 0.000 0.884 203 D CB 0.550 41.384 40.800 0.057 0.000 0.915 203 D HN 0.284 nan 8.370 nan 0.000 0.526 204 I N 0.360 120.972 120.570 0.070 0.000 2.575 204 I HA -0.021 4.150 4.170 0.002 0.000 0.285 204 I C 1.531 177.704 176.117 0.093 0.000 1.085 204 I CA -0.034 61.318 61.300 0.087 0.000 1.403 204 I CB 1.684 39.736 38.000 0.087 0.000 1.409 204 I HN -0.166 nan 8.210 nan 0.000 0.557 205 S N 4.484 120.245 115.700 0.102 0.000 2.583 205 S HA 0.150 4.621 4.470 0.002 0.000 0.203 205 S C 0.122 174.859 174.600 0.227 0.000 0.952 205 S CA 0.230 58.529 58.200 0.165 0.000 0.887 205 S CB 0.203 63.532 63.200 0.214 0.000 0.857 205 S HN 0.838 nan 8.310 nan 0.000 0.611 206 H N -1.258 117.850 119.070 0.064 0.000 2.883 206 H HA 0.493 5.050 4.556 0.002 0.000 0.277 206 H C -1.609 173.730 175.328 0.018 0.000 1.451 206 H CA -0.905 55.166 56.048 0.038 0.000 1.157 206 H CB 0.126 29.901 29.762 0.021 0.000 1.851 206 H HN 0.340 nan 8.280 nan 0.000 0.566 207 I N 1.072 121.653 120.570 0.018 0.000 2.569 207 I HA 0.261 4.432 4.170 0.002 0.000 0.296 207 I C -0.902 175.224 176.117 0.016 0.000 1.028 207 I CA -0.655 60.559 61.300 -0.142 0.000 1.082 207 I CB 1.995 39.845 38.000 -0.251 0.000 1.264 207 I HN 0.372 nan 8.210 nan 0.000 0.429 208 D N 5.170 125.560 120.400 -0.017 0.000 2.502 208 D HA 0.456 5.097 4.640 0.002 0.000 0.249 208 D C -0.913 175.430 176.300 0.072 0.000 1.092 208 D CA -0.173 53.923 54.000 0.159 0.000 0.839 208 D CB 2.962 43.932 40.800 0.284 0.000 1.264 208 D HN 0.017 nan 8.370 nan 0.000 0.511 209 V N 3.215 123.191 119.914 0.103 0.000 2.448 209 V HA 0.398 4.519 4.120 0.002 0.000 0.295 209 V C -0.079 176.080 176.094 0.109 0.000 1.025 209 V CA -0.801 61.513 62.300 0.023 0.000 0.859 209 V CB 1.825 33.592 31.823 -0.094 0.000 0.988 209 V HN 0.400 nan 8.190 nan 0.000 0.431 210 N N 5.118 123.841 118.700 0.038 0.000 2.448 210 N HA 0.633 5.374 4.740 0.002 0.000 0.279 210 N C -1.333 174.039 175.510 -0.229 0.000 1.025 210 N CA -0.368 52.646 53.050 -0.060 0.000 0.898 210 N CB 2.555 41.065 38.487 0.038 0.000 1.303 210 N HN 0.489 nan 8.380 nan 0.000 0.495 211 L N 2.141 123.077 121.223 -0.479 0.000 2.333 211 L HA 0.603 4.944 4.340 0.002 0.000 0.269 211 L C -1.219 175.209 176.870 -0.735 0.000 1.010 211 L CA -0.899 53.706 54.840 -0.392 0.000 0.818 211 L CB 1.340 43.220 42.059 -0.299 0.000 1.306 211 L HN 0.399 nan 8.230 nan 0.000 0.430 212 Y N -0.988 119.339 120.300 0.045 0.000 2.457 212 Y HA 0.425 4.976 4.550 0.001 0.000 0.343 212 Y C 0.533 176.461 175.900 0.047 0.000 0.994 212 Y CA -1.002 57.123 58.100 0.042 0.000 1.031 212 Y CB 2.138 40.623 38.460 0.040 0.000 1.246 212 Y HN 0.612 nan 8.280 nan 0.000 0.449 213 T N 0.000 114.647 114.554 0.155 0.000 3.816 213 T HA 0.000 4.351 4.350 0.002 0.000 0.228 213 T CA 0.000 62.164 62.100 0.106 0.000 1.349 213 T CB 0.000 68.914 68.868 0.077 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658