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 2x00_1_D DATA FIRST_RESID -3 DATA SEQUENCE DDDLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.329 176.300 0.048 0.000 2.045 -3 D CA 0.000 54.021 54.000 0.034 0.000 0.868 -3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 -2 D N 0.585 121.003 120.400 0.029 0.000 2.097 -2 D HA -0.129 4.506 4.640 -0.008 0.000 0.197 -2 D C 1.424 177.757 176.300 0.055 0.000 0.984 -2 D CA 1.254 55.272 54.000 0.030 0.000 0.826 -2 D CB 0.294 41.103 40.800 0.014 0.000 0.973 -2 D HN 0.056 nan 8.370 nan 0.000 0.460 -1 D N -0.291 120.134 120.400 0.042 0.000 2.117 -1 D HA -0.113 4.523 4.640 -0.008 0.000 0.198 -1 D C 1.948 178.276 176.300 0.046 0.000 0.982 -1 D CA 0.375 54.399 54.000 0.040 0.000 0.828 -1 D CB -0.233 40.582 40.800 0.025 0.000 0.967 -1 D HN 0.176 nan 8.370 nan 0.000 0.464 0 L N -0.083 121.170 121.223 0.049 0.000 2.141 0 L HA -0.120 4.215 4.340 -0.008 0.000 0.209 0 L C 2.079 178.975 176.870 0.044 0.000 1.094 0 L CA 1.601 56.463 54.840 0.037 0.000 0.763 0 L CB -0.380 41.699 42.059 0.032 0.000 0.908 0 L HN 0.091 nan 8.230 nan 0.000 0.437 1 H N -1.689 117.379 119.070 -0.003 0.000 2.428 1 H HA -0.074 4.478 4.556 -0.007 0.000 0.296 1 H C 2.335 177.664 175.328 0.002 0.000 1.062 1 H CA 1.327 57.374 56.048 -0.003 0.000 1.350 1 H CB 0.271 30.032 29.762 -0.002 0.000 1.403 1 H HN 0.484 nan 8.280 nan 0.000 0.533 2 S N -0.463 115.314 115.700 0.128 0.000 2.428 2 S HA -0.138 4.328 4.470 -0.008 0.000 0.230 2 S C 1.879 176.487 174.600 0.013 0.000 1.014 2 S CA 0.821 59.068 58.200 0.078 0.000 0.957 2 S CB -0.046 63.199 63.200 0.075 0.000 0.784 2 S HN 0.537 nan 8.310 nan 0.000 0.499 3 Q N 1.229 121.026 119.800 -0.004 0.000 2.083 3 Q HA 0.167 4.503 4.340 -0.008 0.000 0.198 3 Q C 2.584 178.544 176.000 -0.068 0.000 0.969 3 Q CA 1.188 56.971 55.803 -0.032 0.000 0.838 3 Q CB -0.468 28.256 28.738 -0.022 0.000 0.900 3 Q HN 0.728 nan 8.270 nan 0.000 0.436 4 A N 1.567 124.332 122.820 -0.090 0.000 1.930 4 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 4 A C 1.770 179.275 177.584 -0.131 0.000 1.175 4 A CA 1.402 53.362 52.037 -0.128 0.000 0.627 4 A CB -0.396 18.493 19.000 -0.184 0.000 0.815 4 A HN 0.251 nan 8.150 nan 0.000 0.443 5 N N -0.325 118.302 118.700 -0.123 0.000 2.244 5 N HA -0.109 4.626 4.740 -0.008 0.000 0.183 5 N C 1.531 177.007 175.510 -0.056 0.000 1.016 5 N CA 1.255 54.281 53.050 -0.040 0.000 0.866 5 N CB -0.426 38.079 38.487 0.030 0.000 0.980 5 N HN 0.419 nan 8.380 nan 0.000 0.430 6 L N 0.421 121.573 121.223 -0.117 0.000 2.072 6 L HA 0.072 4.407 4.340 -0.008 0.000 0.205 6 L C 1.904 178.601 176.870 -0.289 0.000 1.079 6 L CA 1.395 56.096 54.840 -0.232 0.000 0.752 6 L CB -0.520 41.438 42.059 -0.168 0.000 0.906 6 L HN 0.021 nan 8.230 nan 0.000 0.436 7 M N -0.654 118.834 119.600 -0.188 0.000 2.229 7 M HA -0.145 4.330 4.480 -0.008 0.000 0.264 7 M C 2.395 178.597 176.300 -0.163 0.000 1.063 7 M CA 1.366 56.565 55.300 -0.169 0.000 1.114 7 M CB -1.144 31.390 32.600 -0.109 0.000 1.387 7 M HN 0.333 nan 8.290 nan 0.000 0.420 8 R N 0.212 120.636 120.500 -0.127 0.000 2.066 8 R HA -0.164 4.171 4.340 -0.008 0.000 0.232 8 R C 2.189 178.424 176.300 -0.109 0.000 1.131 8 R CA 1.279 57.340 56.100 -0.066 0.000 0.955 8 R CB -0.431 29.874 30.300 0.008 0.000 0.851 8 R HN 0.256 nan 8.270 nan 0.000 0.432 9 L N 1.512 122.572 121.223 -0.273 0.000 1.989 9 L HA -0.158 4.177 4.340 -0.008 0.000 0.211 9 L C 1.847 178.293 176.870 -0.706 0.000 1.071 9 L CA 1.950 56.342 54.840 -0.748 0.000 0.749 9 L CB -0.369 40.887 42.059 -1.338 0.000 0.890 9 L HN 0.108 nan 8.230 nan 0.000 0.431 10 K N -0.856 119.135 120.400 -0.682 0.000 2.103 10 K HA -0.132 4.184 4.320 -0.008 0.000 0.207 10 K C 2.127 178.519 176.600 -0.347 0.000 1.048 10 K CA 1.490 57.406 56.287 -0.618 0.000 0.930 10 K CB -0.234 32.008 32.500 -0.429 0.000 0.716 10 K HN 0.357 nan 8.250 nan 0.000 0.444 11 S N 1.377 116.943 115.700 -0.222 0.000 2.343 11 S HA -0.145 4.320 4.470 -0.008 0.000 0.219 11 S C 1.396 175.928 174.600 -0.113 0.000 1.033 11 S CA 1.588 59.725 58.200 -0.106 0.000 1.014 11 S CB -0.325 62.832 63.200 -0.072 0.000 0.915 11 S HN 0.272 nan 8.310 nan 0.000 0.435 12 D N 1.455 121.774 120.400 -0.135 0.000 2.158 12 D HA -0.100 4.536 4.640 -0.008 0.000 0.197 12 D C 1.796 178.008 176.300 -0.146 0.000 0.995 12 D CA 0.954 54.899 54.000 -0.091 0.000 0.846 12 D CB -0.354 40.432 40.800 -0.023 0.000 0.941 12 D HN 0.330 nan 8.370 nan 0.000 0.456 13 L N -1.482 119.537 121.223 -0.341 0.000 2.127 13 L HA 0.045 4.381 4.340 -0.008 0.000 0.203 13 L C 1.575 178.254 176.870 -0.319 0.000 1.080 13 L CA 0.724 55.282 54.840 -0.468 0.000 0.768 13 L CB -0.135 41.377 42.059 -0.911 0.000 0.924 13 L HN -0.015 nan 8.230 nan 0.000 0.444 14 F N -1.611 118.327 119.950 -0.021 0.000 2.706 14 F HA 0.182 4.708 4.527 -0.003 0.000 0.313 14 F C 1.221 177.021 175.800 0.000 0.000 1.096 14 F CA -0.355 57.646 58.000 0.003 0.000 1.219 14 F CB 0.245 39.239 39.000 -0.009 0.000 1.051 14 F HN 0.021 nan 8.300 nan 0.000 0.568 15 N N -0.620 118.152 118.700 0.121 0.000 2.297 15 N HA 0.159 4.895 4.740 -0.008 0.000 0.208 15 N C 0.744 176.288 175.510 0.057 0.000 1.176 15 N CA -0.059 53.038 53.050 0.078 0.000 0.882 15 N CB 0.585 39.098 38.487 0.043 0.000 1.134 15 N HN -0.004 nan 8.380 nan 0.000 0.489 16 R N -0.005 120.520 120.500 0.042 0.000 2.748 16 R HA 0.541 4.877 4.340 -0.008 0.000 0.220 16 R C -0.626 175.715 176.300 0.068 0.000 1.404 16 R CA -0.322 55.805 56.100 0.045 0.000 1.039 16 R CB 0.872 31.187 30.300 0.026 0.000 1.904 16 R HN 0.094 nan 8.270 nan 0.000 0.529 17 S N -0.126 115.616 115.700 0.071 0.000 2.680 17 S HA 0.258 4.724 4.470 -0.008 0.000 0.140 17 S C -2.388 172.255 174.600 0.072 0.000 1.357 17 S CA -0.925 57.309 58.200 0.057 0.000 1.201 17 S CB 1.180 64.404 63.200 0.039 0.000 1.547 17 S HN 0.521 nan 8.310 nan 0.000 0.411 18 P HA 0.451 nan 4.420 nan 0.000 0.215 18 P C 0.038 177.405 177.300 0.111 0.000 1.134 18 P CA 0.340 63.489 63.100 0.081 0.000 0.894 18 P CB 0.308 32.047 31.700 0.064 0.000 0.805 19 M N -2.620 117.057 119.600 0.130 0.000 3.008 19 M HA 0.281 4.757 4.480 -0.008 0.000 0.271 19 M C -1.931 174.506 176.300 0.228 0.000 1.265 19 M CA -0.634 54.767 55.300 0.168 0.000 0.817 19 M CB 2.027 34.698 32.600 0.119 0.000 1.638 19 M HN -0.190 nan 8.290 nan 0.000 0.479 20 Y N 2.703 123.060 120.300 0.095 0.000 2.329 20 Y HA 0.556 5.101 4.550 -0.009 0.000 0.328 20 Y C -1.953 173.958 175.900 0.019 0.000 0.992 20 Y CA -1.363 56.762 58.100 0.043 0.000 1.151 20 Y CB 1.118 39.611 38.460 0.055 0.000 1.150 20 Y HN 0.351 nan 8.280 nan 0.000 0.450 21 P HA 0.372 nan 4.420 nan 0.000 0.261 21 P C 0.134 177.079 177.300 -0.593 0.000 1.352 21 P CA 0.724 63.596 63.100 -0.380 0.000 0.891 21 P CB 0.292 31.862 31.700 -0.217 0.000 1.383 22 G N 1.614 109.546 108.800 -1.448 0.000 2.707 22 G HA2 -0.080 3.875 3.960 -0.008 0.000 0.686 22 G HA3 -0.080 3.875 3.960 -0.008 0.000 0.686 22 G C -3.190 171.126 174.900 -0.973 0.000 1.315 22 G CA -0.886 43.422 45.100 -1.320 0.000 0.832 22 G HN 0.115 nan 8.290 nan 0.000 0.573 23 P HA 0.461 nan 4.420 nan 0.000 0.274 23 P C 0.366 177.556 177.300 -0.183 0.000 1.237 23 P CA 0.574 63.447 63.100 -0.377 0.000 0.793 23 P CB 1.245 32.689 31.700 -0.426 0.000 0.977 24 T N -2.401 112.101 114.554 -0.087 0.000 2.831 24 T HA 0.383 4.729 4.350 -0.008 0.000 0.287 24 T C 1.110 175.818 174.700 0.013 0.000 1.070 24 T CA -0.829 61.268 62.100 -0.005 0.000 1.010 24 T CB 1.312 70.168 68.868 -0.019 0.000 1.264 24 T HN 0.179 nan 8.240 nan 0.000 0.532 25 K N 0.217 120.635 120.400 0.030 0.000 2.097 25 K HA -0.070 4.245 4.320 -0.008 0.000 0.206 25 K C 1.139 177.716 176.600 -0.039 0.000 1.049 25 K CA 1.885 58.176 56.287 0.007 0.000 0.933 25 K CB -0.255 32.239 32.500 -0.010 0.000 0.717 25 K HN 0.563 nan 8.250 nan 0.000 0.442 26 D N 0.020 120.401 120.400 -0.031 0.000 2.348 26 D HA -0.058 4.577 4.640 -0.008 0.000 0.211 26 D C -0.054 176.231 176.300 -0.024 0.000 0.998 26 D CA 0.752 54.731 54.000 -0.036 0.000 0.873 26 D CB 0.308 41.091 40.800 -0.028 0.000 0.925 26 D HN 0.052 nan 8.370 nan 0.000 0.524 27 D N 0.066 120.454 120.400 -0.020 0.000 2.861 27 D HA 0.137 4.772 4.640 -0.008 0.000 0.357 27 D C -2.627 173.661 176.300 -0.020 0.000 1.250 27 D CA -2.080 51.913 54.000 -0.013 0.000 0.802 27 D CB 0.617 41.414 40.800 -0.004 0.000 1.141 27 D HN -0.059 nan 8.370 nan 0.000 0.489 28 P HA 0.258 nan 4.420 nan 0.000 0.274 28 P C -0.706 176.583 177.300 -0.019 0.000 1.237 28 P CA -0.727 62.363 63.100 -0.016 0.000 0.793 28 P CB 1.397 33.106 31.700 0.014 0.000 0.977 29 L N 1.033 122.236 121.223 -0.034 0.000 2.365 29 L HA 0.466 4.801 4.340 -0.008 0.000 0.273 29 L C -0.377 176.513 176.870 0.034 0.000 1.000 29 L CA -0.116 54.716 54.840 -0.013 0.000 0.819 29 L CB 1.913 43.919 42.059 -0.089 0.000 1.284 29 L HN 0.239 nan 8.230 nan 0.000 0.418 30 T N 3.982 118.581 114.554 0.075 0.000 2.738 30 T HA 0.507 4.853 4.350 -0.008 0.000 0.298 30 T C -0.582 174.212 174.700 0.157 0.000 0.962 30 T CA -0.240 61.916 62.100 0.094 0.000 0.972 30 T CB 0.632 69.545 68.868 0.075 0.000 0.928 30 T HN 0.320 nan 8.240 nan 0.000 0.474 31 V N 4.781 124.782 119.914 0.146 0.000 2.370 31 V HA 0.361 4.477 4.120 -0.008 0.000 0.283 31 V C 0.536 176.710 176.094 0.132 0.000 1.023 31 V CA -0.732 61.682 62.300 0.191 0.000 0.857 31 V CB 1.532 33.439 31.823 0.141 0.000 0.985 31 V HN 0.865 nan 8.190 nan 0.000 0.443 32 T N 6.683 121.317 114.554 0.134 0.000 2.767 32 T HA 0.616 4.962 4.350 -0.008 0.000 0.288 32 T C -0.539 174.177 174.700 0.026 0.000 0.963 32 T CA -0.182 61.957 62.100 0.066 0.000 1.019 32 T CB 1.171 70.067 68.868 0.047 0.000 0.923 32 T HN 0.359 nan 8.240 nan 0.000 0.468 33 L N 2.957 124.159 121.223 -0.034 0.000 2.362 33 L HA 0.864 5.199 4.340 -0.008 0.000 0.271 33 L C -0.061 176.677 176.870 -0.220 0.000 1.002 33 L CA 0.026 54.771 54.840 -0.158 0.000 0.818 33 L CB 1.757 43.719 42.059 -0.161 0.000 1.298 33 L HN 0.797 nan 8.230 nan 0.000 0.420 34 G N 2.670 111.237 108.800 -0.387 0.000 2.733 34 G HA2 0.589 4.544 3.960 -0.008 0.000 0.297 34 G HA3 0.589 4.544 3.960 -0.008 0.000 0.297 34 G C -2.006 172.579 174.900 -0.525 0.000 1.422 34 G CA -0.385 44.529 45.100 -0.310 0.000 0.942 34 G HN 0.271 nan 8.290 nan 0.000 0.510 35 F N 0.453 120.322 119.950 -0.135 0.000 2.495 35 F HA 0.602 5.123 4.527 -0.011 0.000 0.327 35 F C 0.460 176.216 175.800 -0.072 0.000 1.103 35 F CA -0.578 57.326 58.000 -0.160 0.000 0.949 35 F CB 3.054 41.860 39.000 -0.323 0.000 1.142 35 F HN 0.245 nan 8.300 nan 0.000 0.457 36 T N 4.704 119.352 114.554 0.158 0.000 2.842 36 T HA 0.342 4.688 4.350 -0.008 0.000 0.308 36 T C -0.878 173.844 174.700 0.036 0.000 1.041 36 T CA -0.398 61.743 62.100 0.068 0.000 0.964 36 T CB 0.663 69.554 68.868 0.039 0.000 0.972 36 T HN 0.315 nan 8.240 nan 0.000 0.460 37 L N 3.938 125.205 121.223 0.072 0.000 2.278 37 L HA 0.370 4.706 4.340 -0.008 0.000 0.287 37 L C 1.240 178.199 176.870 0.148 0.000 1.072 37 L CA 0.334 55.251 54.840 0.129 0.000 0.819 37 L CB 1.021 43.154 42.059 0.125 0.000 1.176 37 L HN 0.683 nan 8.230 nan 0.000 0.435 38 Q N 2.113 121.923 119.800 0.017 0.000 2.226 38 Q HA 0.113 4.448 4.340 -0.008 0.000 0.199 38 Q C -0.539 175.308 176.000 -0.255 0.000 0.945 38 Q CA 0.550 56.278 55.803 -0.124 0.000 0.861 38 Q CB 0.609 29.182 28.738 -0.275 0.000 0.953 38 Q HN 0.768 nan 8.270 nan 0.000 0.490 39 D N -0.897 119.453 120.400 -0.083 0.000 2.886 39 D HA 0.277 4.913 4.640 -0.008 0.000 0.216 39 D C -1.542 174.841 176.300 0.138 0.000 1.256 39 D CA -0.429 53.496 54.000 -0.125 0.000 0.844 39 D CB 1.508 42.240 40.800 -0.112 0.000 1.669 39 D HN 0.126 nan 8.370 nan 0.000 0.513 40 I N 3.962 124.686 120.570 0.257 0.000 2.291 40 I HA 0.137 4.302 4.170 -0.008 0.000 0.292 40 I C 1.458 177.704 176.117 0.215 0.000 1.064 40 I CA -0.506 60.875 61.300 0.134 0.000 1.269 40 I CB 1.423 39.383 38.000 -0.067 0.000 1.418 40 I HN 0.275 nan 8.210 nan 0.000 0.485 41 V N 5.149 125.142 119.914 0.132 0.000 2.407 41 V HA -0.039 4.076 4.120 -0.008 0.000 0.245 41 V C 0.831 177.054 176.094 0.215 0.000 1.041 41 V CA 1.321 63.708 62.300 0.146 0.000 1.040 41 V CB -0.395 31.471 31.823 0.071 0.000 0.671 41 V HN 0.719 nan 8.190 nan 0.000 0.455 42 K N -0.376 120.118 120.400 0.156 0.000 2.543 42 K HA 0.623 4.938 4.320 -0.008 0.000 0.255 42 K C -1.819 174.800 176.600 0.032 0.000 0.934 42 K CA -0.264 56.118 56.287 0.158 0.000 0.810 42 K CB 2.169 34.721 32.500 0.088 0.000 1.315 42 K HN 0.113 nan 8.250 nan 0.000 0.433 43 A N 3.409 126.275 122.820 0.077 0.000 2.409 43 A HA 0.262 4.578 4.320 -0.008 0.000 0.300 43 A C -1.293 176.321 177.584 0.049 0.000 1.273 43 A CA -0.617 51.411 52.037 -0.015 0.000 0.774 43 A CB 0.861 19.808 19.000 -0.089 0.000 1.144 43 A HN 0.664 nan 8.150 nan 0.000 0.472 44 D N 2.710 123.112 120.400 0.003 0.000 2.380 44 D HA 0.194 4.829 4.640 -0.008 0.000 0.230 44 D C 1.300 177.599 176.300 -0.001 0.000 1.154 44 D CA 0.507 54.514 54.000 0.011 0.000 0.859 44 D CB 1.155 41.952 40.800 -0.005 0.000 1.045 44 D HN 0.436 nan 8.370 nan 0.000 0.495 45 S N 1.514 117.224 115.700 0.016 0.000 2.562 45 S HA -0.106 4.360 4.470 -0.008 0.000 0.221 45 S C 1.619 176.219 174.600 0.000 0.000 0.975 45 S CA 0.588 58.792 58.200 0.006 0.000 0.918 45 S CB -0.128 63.082 63.200 0.016 0.000 0.772 45 S HN 0.344 nan 8.310 nan 0.000 0.531 46 S N 1.225 116.926 115.700 0.002 0.000 2.501 46 S HA 0.022 4.487 4.470 -0.008 0.000 0.220 46 S C 1.533 176.130 174.600 -0.006 0.000 0.997 46 S CA 0.705 58.904 58.200 -0.000 0.000 0.919 46 S CB -0.500 62.702 63.200 0.004 0.000 0.778 46 S HN 0.745 nan 8.310 nan 0.000 0.523 47 T N -2.639 111.908 114.554 -0.013 0.000 3.087 47 T HA 0.283 4.629 4.350 -0.008 0.000 0.283 47 T C 0.065 174.746 174.700 -0.031 0.000 0.956 47 T CA -0.204 61.885 62.100 -0.018 0.000 0.894 47 T CB -0.431 68.425 68.868 -0.018 0.000 1.160 47 T HN 0.179 nan 8.240 nan 0.000 0.532 48 N N 2.287 120.965 118.700 -0.037 0.000 2.725 48 N HA -0.131 4.604 4.740 -0.008 0.000 0.251 48 N C -0.884 174.563 175.510 -0.105 0.000 1.031 48 N CA 0.955 53.969 53.050 -0.059 0.000 0.720 48 N CB -1.231 37.230 38.487 -0.043 0.000 0.930 48 N HN 0.777 nan 8.380 nan 0.000 0.543 49 E N -0.802 119.328 120.200 -0.118 0.000 2.227 49 E HA 0.690 5.036 4.350 -0.008 0.000 0.268 49 E C -0.456 176.005 176.600 -0.232 0.000 0.907 49 E CA -0.919 55.372 56.400 -0.182 0.000 0.786 49 E CB 2.334 31.971 29.700 -0.104 0.000 1.191 49 E HN -0.060 nan 8.360 nan 0.000 0.411 50 V N 2.214 121.880 119.914 -0.413 0.000 2.656 50 V HA 0.252 4.367 4.120 -0.008 0.000 0.307 50 V C -1.172 174.785 176.094 -0.229 0.000 1.051 50 V CA -0.916 61.158 62.300 -0.376 0.000 0.893 50 V CB 2.196 33.692 31.823 -0.544 0.000 0.999 50 V HN 0.640 nan 8.190 nan 0.000 0.426 51 D N 4.383 124.737 120.400 -0.077 0.000 2.303 51 D HA 0.609 5.245 4.640 -0.008 0.000 0.236 51 D C -0.535 175.820 176.300 0.091 0.000 1.068 51 D CA -0.017 54.009 54.000 0.042 0.000 0.830 51 D CB 1.770 42.589 40.800 0.033 0.000 1.109 51 D HN 0.272 nan 8.370 nan 0.000 0.496 52 L N 1.333 122.675 121.223 0.199 0.000 2.334 52 L HA 0.622 4.957 4.340 -0.008 0.000 0.273 52 L C -0.432 176.535 176.870 0.162 0.000 1.013 52 L CA -1.194 53.780 54.840 0.223 0.000 0.816 52 L CB 2.027 44.302 42.059 0.359 0.000 1.278 52 L HN -0.017 nan 8.230 nan 0.000 0.431 53 V N 2.475 122.457 119.914 0.114 0.000 2.487 53 V HA 0.542 4.657 4.120 -0.008 0.000 0.298 53 V C -1.058 175.064 176.094 0.047 0.000 1.028 53 V CA -0.545 61.747 62.300 -0.015 0.000 0.860 53 V CB 1.431 33.225 31.823 -0.049 0.000 0.991 53 V HN 0.697 nan 8.190 nan 0.000 0.427 54 Y N 3.123 123.433 120.300 0.016 0.000 2.638 54 Y HA 0.786 5.334 4.550 -0.003 0.000 0.335 54 Y C -1.919 174.055 175.900 0.123 0.000 1.155 54 Y CA -1.704 56.384 58.100 -0.020 0.000 1.046 54 Y CB 1.234 39.735 38.460 0.069 0.000 1.303 54 Y HN 0.416 nan 8.280 nan 0.000 0.460 55 Y N 0.967 121.400 120.300 0.223 0.000 2.330 55 Y HA 0.437 4.981 4.550 -0.009 0.000 0.336 55 Y C -0.071 175.914 175.900 0.141 0.000 1.036 55 Y CA -1.910 56.243 58.100 0.088 0.000 1.125 55 Y CB 1.627 40.092 38.460 0.008 0.000 1.194 55 Y HN 0.733 nan 8.280 nan 0.000 0.469 56 E N 3.226 123.523 120.200 0.161 0.000 2.101 56 E HA 0.156 4.502 4.350 -0.008 0.000 0.260 56 E C -0.878 175.574 176.600 -0.247 0.000 0.897 56 E CA -0.579 55.717 56.400 -0.174 0.000 0.744 56 E CB 0.651 30.289 29.700 -0.103 0.000 1.140 56 E HN 0.705 nan 8.360 nan 0.000 0.419 57 Q N 3.833 123.480 119.800 -0.254 0.000 2.293 57 Q HA 0.077 4.413 4.340 -0.008 0.000 0.263 57 Q C -0.932 174.985 176.000 -0.138 0.000 1.002 57 Q CA 0.171 55.875 55.803 -0.164 0.000 0.910 57 Q CB 0.728 29.401 28.738 -0.108 0.000 1.185 57 Q HN 0.554 nan 8.270 nan 0.000 0.401 58 Q N 3.690 123.485 119.800 -0.009 0.000 2.340 58 Q HA 0.505 4.841 4.340 -0.008 0.000 0.268 58 Q C -1.094 175.063 176.000 0.262 0.000 1.031 58 Q CA -0.616 55.293 55.803 0.178 0.000 0.804 58 Q CB 2.621 31.572 28.738 0.355 0.000 1.286 58 Q HN 0.436 nan 8.270 nan 0.000 0.448 59 R N 2.515 123.173 120.500 0.263 0.000 2.628 59 R HA 0.617 4.953 4.340 -0.008 0.000 0.288 59 R C -1.904 174.596 176.300 0.335 0.000 0.980 59 R CA -0.437 55.742 56.100 0.132 0.000 0.891 59 R CB 1.477 31.779 30.300 0.004 0.000 1.188 59 R HN 0.799 nan 8.270 nan 0.000 0.450 60 W N 1.952 123.275 121.300 0.039 0.000 2.959 60 W HA 0.534 5.188 4.660 -0.010 0.000 0.358 60 W C -1.949 174.568 176.519 -0.002 0.000 1.228 60 W CA -0.995 56.375 57.345 0.042 0.000 1.183 60 W CB 0.988 30.521 29.460 0.122 0.000 1.467 60 W HN 0.370 nan 8.180 nan 0.000 0.578 61 K N 2.041 122.533 120.400 0.154 0.000 2.541 61 K HA 0.596 4.911 4.320 -0.008 0.000 0.250 61 K C -1.825 174.786 176.600 0.019 0.000 0.950 61 K CA -0.575 55.702 56.287 -0.016 0.000 0.805 61 K CB 1.300 33.779 32.500 -0.034 0.000 1.166 61 K HN 0.688 nan 8.250 nan 0.000 0.430 62 L N 4.011 125.204 121.223 -0.050 0.000 2.356 62 L HA 0.361 4.697 4.340 -0.008 0.000 0.277 62 L C 1.142 177.963 176.870 -0.082 0.000 0.996 62 L CA -0.838 53.937 54.840 -0.109 0.000 0.822 62 L CB 1.707 43.621 42.059 -0.243 0.000 1.256 62 L HN 0.723 nan 8.230 nan 0.000 0.413 63 N N 0.876 119.540 118.700 -0.060 0.000 2.223 63 N HA -0.158 4.577 4.740 -0.008 0.000 0.185 63 N C 1.575 177.085 175.510 0.000 0.000 1.016 63 N CA 1.609 54.644 53.050 -0.025 0.000 0.863 63 N CB 0.217 38.700 38.487 -0.008 0.000 0.983 63 N HN 0.746 nan 8.380 nan 0.000 0.429 64 S N 0.210 115.904 115.700 -0.010 0.000 2.595 64 S HA 0.020 4.485 4.470 -0.008 0.000 0.235 64 S C 1.494 176.123 174.600 0.048 0.000 0.974 64 S CA 0.471 58.689 58.200 0.030 0.000 0.942 64 S CB -0.113 63.116 63.200 0.048 0.000 0.766 64 S HN 0.272 nan 8.310 nan 0.000 0.536 65 L N -0.165 121.086 121.223 0.047 0.000 2.858 65 L HA 0.431 4.767 4.340 -0.008 0.000 0.251 65 L C 0.316 177.309 176.870 0.206 0.000 1.149 65 L CA -0.165 54.745 54.840 0.117 0.000 0.955 65 L CB 0.107 42.223 42.059 0.095 0.000 1.289 65 L HN 0.267 nan 8.230 nan 0.000 0.542 66 M N 0.506 120.176 119.600 0.116 0.000 2.233 66 M HA 0.203 4.679 4.480 -0.008 0.000 0.350 66 M C -0.729 175.729 176.300 0.264 0.000 1.176 66 M CA 0.248 55.592 55.300 0.074 0.000 1.150 66 M CB 0.615 33.216 32.600 0.001 0.000 1.530 66 M HN 0.131 nan 8.290 nan 0.000 0.459 67 W N 1.535 122.870 121.300 0.058 0.000 3.075 67 W HA 0.575 5.230 4.660 -0.008 0.000 0.334 67 W C -1.945 174.673 176.519 0.165 0.000 1.243 67 W CA -1.082 56.324 57.345 0.102 0.000 1.170 67 W CB 0.617 30.075 29.460 -0.005 0.000 1.452 67 W HN 0.475 nan 8.180 nan 0.000 0.572 68 D N 2.284 122.897 120.400 0.355 0.000 2.359 68 D HA 0.402 5.038 4.640 -0.008 0.000 0.230 68 D C -1.532 174.969 176.300 0.336 0.000 1.118 68 D CA -2.277 51.835 54.000 0.187 0.000 0.844 68 D CB 2.103 42.993 40.800 0.150 0.000 1.059 68 D HN 0.040 nan 8.370 nan 0.000 0.493 69 P HA -0.147 nan 4.420 nan 0.000 0.218 69 P C 0.714 178.133 177.300 0.199 0.000 1.146 69 P CA 0.791 64.010 63.100 0.198 0.000 0.813 69 P CB 0.219 31.833 31.700 -0.143 0.000 0.778 70 N N -0.477 118.285 118.700 0.103 0.000 2.309 70 N HA -0.127 4.609 4.740 -0.008 0.000 0.182 70 N C 1.404 176.939 175.510 0.041 0.000 1.018 70 N CA 0.959 54.044 53.050 0.059 0.000 0.876 70 N CB -0.504 37.996 38.487 0.022 0.000 0.972 70 N HN 0.357 nan 8.380 nan 0.000 0.434 71 E N -0.726 119.500 120.200 0.043 0.000 2.427 71 E HA -0.050 4.295 4.350 -0.008 0.000 0.196 71 E C -0.091 176.248 176.600 -0.435 0.000 1.028 71 E CA 0.504 56.776 56.400 -0.214 0.000 0.864 71 E CB 0.138 29.643 29.700 -0.325 0.000 0.813 71 E HN 0.507 nan 8.360 nan 0.000 0.514 72 Y N -0.410 119.940 120.300 0.084 0.000 2.666 72 Y HA 0.298 4.844 4.550 -0.006 0.000 0.264 72 Y C 0.816 176.755 175.900 0.065 0.000 1.054 72 Y CA -0.266 57.856 58.100 0.037 0.000 1.121 72 Y CB 1.224 39.664 38.460 -0.034 0.000 1.190 72 Y HN -0.010 nan 8.280 nan 0.000 0.587 73 G N 1.517 110.419 108.800 0.170 0.000 2.295 73 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.287 73 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.287 73 G C 0.322 175.304 174.900 0.136 0.000 1.055 73 G CA 0.498 45.689 45.100 0.151 0.000 0.922 73 G HN 0.602 nan 8.290 nan 0.000 0.503 74 N N -2.067 116.714 118.700 0.135 0.000 2.714 74 N HA -0.186 4.550 4.740 -0.008 0.000 0.250 74 N C 0.547 176.144 175.510 0.145 0.000 1.117 74 N CA 1.534 54.647 53.050 0.106 0.000 0.719 74 N CB -1.060 37.461 38.487 0.057 0.000 1.081 74 N HN 0.771 nan 8.380 nan 0.000 0.557 75 I N 1.350 122.062 120.570 0.236 0.000 2.421 75 I HA 0.003 4.168 4.170 -0.008 0.000 0.291 75 I C 1.755 178.162 176.117 0.483 0.000 1.089 75 I CA 0.300 61.780 61.300 0.301 0.000 1.354 75 I CB 0.681 38.817 38.000 0.226 0.000 1.413 75 I HN 0.119 nan 8.210 nan 0.000 0.513 76 T N 0.383 115.132 114.554 0.326 0.000 3.069 76 T HA 0.135 4.480 4.350 -0.008 0.000 0.252 76 T C 0.170 175.099 174.700 0.381 0.000 1.053 76 T CA -0.269 61.962 62.100 0.219 0.000 0.964 76 T CB 0.084 69.004 68.868 0.088 0.000 1.005 76 T HN 0.665 nan 8.240 nan 0.000 0.532 77 D N 0.021 120.785 120.400 0.606 0.000 2.687 77 D HA 0.320 4.956 4.640 -0.008 0.000 0.213 77 D C -1.743 174.805 176.300 0.413 0.000 1.218 77 D CA -0.561 53.672 54.000 0.389 0.000 0.768 77 D CB 1.679 42.595 40.800 0.193 0.000 1.855 77 D HN 0.217 nan 8.370 nan 0.000 0.508 78 F N 0.652 120.729 119.950 0.211 0.000 2.693 78 F HA 0.740 5.261 4.527 -0.009 0.000 0.309 78 F C -1.596 174.244 175.800 0.068 0.000 1.129 78 F CA -0.958 57.094 58.000 0.086 0.000 0.948 78 F CB 0.917 39.909 39.000 -0.015 0.000 1.315 78 F HN 0.095 nan 8.300 nan 0.000 0.447 79 R N 1.021 121.723 120.500 0.336 0.000 2.428 79 R HA 0.759 5.094 4.340 -0.008 0.000 0.294 79 R C -0.849 175.662 176.300 0.351 0.000 1.000 79 R CA -0.530 55.694 56.100 0.206 0.000 0.960 79 R CB 1.718 32.094 30.300 0.127 0.000 1.076 79 R HN 0.917 nan 8.270 nan 0.000 0.475 80 T N 0.090 114.769 114.554 0.207 0.000 2.932 80 T HA 0.269 4.614 4.350 -0.008 0.000 0.318 80 T C -0.972 173.757 174.700 0.048 0.000 1.265 80 T CA -0.561 61.657 62.100 0.198 0.000 1.036 80 T CB 1.167 70.255 68.868 0.367 0.000 1.209 80 T HN 0.480 nan 8.240 nan 0.000 0.484 81 S N 2.217 117.919 115.700 0.003 0.000 2.549 81 S HA 0.409 4.875 4.470 -0.008 0.000 0.286 81 S C 1.590 176.126 174.600 -0.106 0.000 1.314 81 S CA 0.202 58.377 58.200 -0.041 0.000 1.062 81 S CB 0.302 63.476 63.200 -0.044 0.000 0.865 81 S HN 0.923 nan 8.310 nan 0.000 0.498 82 A N 4.516 127.247 122.820 -0.150 0.000 2.168 82 A HA 0.234 4.550 4.320 -0.008 0.000 0.215 82 A C 2.167 179.626 177.584 -0.209 0.000 1.152 82 A CA 1.257 53.116 52.037 -0.296 0.000 0.716 82 A CB -0.869 17.776 19.000 -0.592 0.000 0.794 82 A HN 1.157 nan 8.150 nan 0.000 0.465 83 A N -0.223 122.517 122.820 -0.133 0.000 2.119 83 A HA -0.041 4.274 4.320 -0.008 0.000 0.217 83 A C 1.316 178.832 177.584 -0.114 0.000 1.153 83 A CA 1.435 53.411 52.037 -0.101 0.000 0.692 83 A CB -0.221 18.739 19.000 -0.067 0.000 0.799 83 A HN 0.380 nan 8.150 nan 0.000 0.458 84 D N -0.436 119.865 120.400 -0.166 0.000 2.339 84 D HA 0.186 4.821 4.640 -0.008 0.000 0.217 84 D C 0.657 176.766 176.300 -0.318 0.000 1.050 84 D CA 0.403 54.243 54.000 -0.267 0.000 0.856 84 D CB 0.105 40.678 40.800 -0.379 0.000 0.922 84 D HN 0.720 nan 8.370 nan 0.000 0.518 85 I N -4.608 115.875 120.570 -0.145 0.000 3.042 85 I HA 0.505 4.670 4.170 -0.008 0.000 0.310 85 I C -0.709 175.509 176.117 0.168 0.000 1.117 85 I CA -1.558 59.769 61.300 0.044 0.000 1.003 85 I CB 1.777 39.852 38.000 0.125 0.000 1.228 85 I HN -0.238 nan 8.210 nan 0.000 0.443 86 W N 3.974 125.371 121.300 0.162 0.000 2.210 86 W HA 0.482 5.142 4.660 0.000 0.000 0.330 86 W C -0.252 176.334 176.519 0.112 0.000 1.334 86 W CA 0.732 58.178 57.345 0.169 0.000 1.227 86 W CB 0.842 30.515 29.460 0.356 0.000 1.178 86 W HN 0.777 nan 8.180 nan 0.000 0.560 87 T N 4.693 118.731 114.554 -0.860 0.000 2.906 87 T HA 0.588 4.933 4.350 -0.008 0.000 0.295 87 T C -2.636 170.929 174.700 -1.892 0.000 1.061 87 T CA -2.221 59.205 62.100 -1.125 0.000 1.000 87 T CB 1.720 70.282 68.868 -0.510 0.000 1.103 87 T HN 0.318 nan 8.240 nan 0.000 0.486 88 P HA 0.238 nan 4.420 nan 0.000 0.275 88 P C -0.329 176.739 177.300 -0.387 0.000 1.228 88 P CA -0.221 62.303 63.100 -0.960 0.000 0.786 88 P CB 0.569 31.953 31.700 -0.527 0.000 0.927 89 D N 2.364 122.708 120.400 -0.093 0.000 3.038 89 D HA 0.052 4.687 4.640 -0.008 0.000 0.243 89 D C 0.151 176.542 176.300 0.152 0.000 1.245 89 D CA -0.279 53.753 54.000 0.053 0.000 0.871 89 D CB -0.457 40.447 40.800 0.174 0.000 1.089 89 D HN 0.096 nan 8.370 nan 0.000 0.464 90 I N 1.409 122.047 120.570 0.113 0.000 2.587 90 I HA 0.079 4.244 4.170 -0.008 0.000 0.284 90 I C 0.482 176.739 176.117 0.232 0.000 1.134 90 I CA 0.351 61.764 61.300 0.188 0.000 1.410 90 I CB 0.276 38.363 38.000 0.145 0.000 1.392 90 I HN -0.006 nan 8.210 nan 0.000 0.545 91 T N 5.237 119.959 114.554 0.280 0.000 2.893 91 T HA 0.608 4.953 4.350 -0.008 0.000 0.293 91 T C 0.045 174.816 174.700 0.118 0.000 1.027 91 T CA -0.606 61.632 62.100 0.230 0.000 0.988 91 T CB 2.029 71.057 68.868 0.267 0.000 1.043 91 T HN 0.678 nan 8.240 nan 0.000 0.461 92 A N 1.653 124.444 122.820 -0.048 0.000 2.440 92 A HA 0.455 4.770 4.320 -0.008 0.000 0.251 92 A C 0.284 177.841 177.584 -0.046 0.000 1.089 92 A CA -0.158 51.593 52.037 -0.477 0.000 0.779 92 A CB -0.054 18.630 19.000 -0.527 0.000 1.022 92 A HN 0.893 nan 8.150 nan 0.000 0.492 93 Y N 1.456 121.654 120.300 -0.171 0.000 2.475 93 Y HA 0.001 4.545 4.550 -0.010 0.000 0.289 93 Y C 1.922 177.837 175.900 0.026 0.000 1.121 93 Y CA 1.029 59.149 58.100 0.034 0.000 1.257 93 Y CB -0.120 38.362 38.460 0.036 0.000 1.026 93 Y HN 0.715 nan 8.280 nan 0.000 0.555 94 S N -1.096 114.670 115.700 0.110 0.000 2.751 94 S HA 0.258 4.724 4.470 -0.008 0.000 0.247 94 S C 0.166 174.837 174.600 0.120 0.000 1.103 94 S CA -0.523 57.746 58.200 0.115 0.000 1.090 94 S CB -0.452 62.827 63.200 0.132 0.000 0.928 94 S HN 0.151 nan 8.310 nan 0.000 0.502 95 S N 1.195 116.940 115.700 0.074 0.000 2.603 95 S HA 0.441 4.906 4.470 -0.008 0.000 0.268 95 S C 0.976 175.614 174.600 0.063 0.000 1.317 95 S CA 0.239 58.494 58.200 0.092 0.000 1.012 95 S CB 0.996 64.225 63.200 0.048 0.000 0.926 95 S HN 0.581 nan 8.310 nan 0.000 0.539 96 T N -1.508 113.080 114.554 0.058 0.000 3.003 96 T HA 0.392 4.737 4.350 -0.008 0.000 0.261 96 T C 0.415 175.124 174.700 0.014 0.000 1.003 96 T CA -0.505 61.611 62.100 0.027 0.000 0.917 96 T CB -0.039 68.838 68.868 0.015 0.000 1.084 96 T HN 0.544 nan 8.240 nan 0.000 0.522 97 R N 1.326 121.838 120.500 0.020 0.000 2.740 97 R HA 0.523 4.859 4.340 -0.008 0.000 0.273 97 R C -3.275 173.028 176.300 0.005 0.000 0.998 97 R CA -2.080 54.025 56.100 0.009 0.000 0.900 97 R CB 0.826 31.135 30.300 0.015 0.000 1.223 97 R HN 0.055 nan 8.270 nan 0.000 0.466 98 P HA 0.001 nan 4.420 nan 0.000 0.265 98 P C -0.034 177.269 177.300 0.005 0.000 1.193 98 P CA -0.259 62.832 63.100 -0.016 0.000 0.765 98 P CB 0.521 32.207 31.700 -0.023 0.000 0.823 99 V N 3.987 123.910 119.914 0.016 0.000 2.763 99 V HA -0.028 4.087 4.120 -0.008 0.000 0.306 99 V C 0.045 176.145 176.094 0.011 0.000 1.059 99 V CA 0.460 62.782 62.300 0.037 0.000 1.138 99 V CB 0.158 32.028 31.823 0.079 0.000 0.940 99 V HN 0.456 nan 8.190 nan 0.000 0.489 100 Q N 4.641 124.440 119.800 -0.002 0.000 2.325 100 Q HA 0.482 4.817 4.340 -0.008 0.000 0.262 100 Q C -0.923 175.056 176.000 -0.034 0.000 0.968 100 Q CA -0.667 55.127 55.803 -0.015 0.000 0.877 100 Q CB 2.134 30.862 28.738 -0.016 0.000 1.253 100 Q HN 0.689 nan 8.270 nan 0.000 0.448 101 V N 4.814 124.713 119.914 -0.025 0.000 2.498 101 V HA 0.094 4.209 4.120 -0.008 0.000 0.279 101 V C 0.918 176.989 176.094 -0.037 0.000 1.048 101 V CA 0.137 62.416 62.300 -0.034 0.000 0.967 101 V CB 0.920 32.739 31.823 -0.007 0.000 0.988 101 V HN 0.814 nan 8.190 nan 0.000 0.473 102 L N 3.141 124.331 121.223 -0.054 0.000 2.556 102 L HA 0.194 4.529 4.340 -0.008 0.000 0.226 102 L C 0.955 177.797 176.870 -0.047 0.000 1.089 102 L CA 0.282 55.095 54.840 -0.046 0.000 0.864 102 L CB 0.363 42.396 42.059 -0.043 0.000 1.067 102 L HN 0.774 nan 8.230 nan 0.000 0.477 103 S N -0.928 114.736 115.700 -0.060 0.000 2.607 103 S HA 0.648 5.113 4.470 -0.008 0.000 0.303 103 S C -2.674 171.911 174.600 -0.024 0.000 1.086 103 S CA -1.566 56.594 58.200 -0.067 0.000 0.995 103 S CB 1.245 64.367 63.200 -0.130 0.000 1.084 103 S HN -0.196 nan 8.310 nan 0.000 0.507 104 P HA 0.171 nan 4.420 nan 0.000 0.265 104 P C -0.714 176.630 177.300 0.075 0.000 1.193 104 P CA -0.120 62.993 63.100 0.022 0.000 0.765 104 P CB 0.214 31.922 31.700 0.012 0.000 0.823 105 Q N 2.947 122.808 119.800 0.103 0.000 2.844 105 Q HA 0.294 4.630 4.340 -0.008 0.000 0.235 105 Q C -0.144 175.948 176.000 0.154 0.000 1.336 105 Q CA 0.307 56.234 55.803 0.207 0.000 1.026 105 Q CB -0.338 28.492 28.738 0.154 0.000 1.513 105 Q HN 0.502 nan 8.270 nan 0.000 0.577 106 I N 0.344 121.040 120.570 0.210 0.000 2.545 106 I HA 0.631 4.797 4.170 -0.008 0.000 0.292 106 I C -0.407 175.812 176.117 0.169 0.000 1.040 106 I CA -1.034 60.331 61.300 0.109 0.000 1.068 106 I CB 2.141 40.184 38.000 0.072 0.000 1.251 106 I HN 0.221 nan 8.210 nan 0.000 0.424 107 A N 5.261 128.106 122.820 0.041 0.000 2.354 107 A HA 0.889 5.204 4.320 -0.008 0.000 0.321 107 A C -0.957 176.601 177.584 -0.043 0.000 1.125 107 A CA -0.590 51.462 52.037 0.025 0.000 0.799 107 A CB 1.678 20.599 19.000 -0.133 0.000 1.293 107 A HN 0.405 nan 8.150 nan 0.000 0.452 108 V N 1.230 121.089 119.914 -0.091 0.000 2.417 108 V HA 0.484 4.599 4.120 -0.008 0.000 0.291 108 V C -0.430 175.497 176.094 -0.278 0.000 1.024 108 V CA -0.511 61.697 62.300 -0.154 0.000 0.861 108 V CB 1.308 33.074 31.823 -0.096 0.000 0.985 108 V HN 0.601 nan 8.190 nan 0.000 0.436 109 V N 3.851 123.498 119.914 -0.445 0.000 2.417 109 V HA 0.483 4.598 4.120 -0.008 0.000 0.291 109 V C 0.318 176.246 176.094 -0.278 0.000 1.024 109 V CA -0.249 61.760 62.300 -0.485 0.000 0.861 109 V CB 1.919 33.259 31.823 -0.805 0.000 0.985 109 V HN 0.962 nan 8.190 nan 0.000 0.436 110 T N 2.534 116.948 114.554 -0.234 0.000 2.929 110 T HA 0.279 4.624 4.350 -0.008 0.000 0.284 110 T C 1.181 175.519 174.700 -0.604 0.000 1.014 110 T CA -0.078 61.861 62.100 -0.268 0.000 1.051 110 T CB 1.056 69.749 68.868 -0.292 0.000 1.028 110 T HN 0.990 nan 8.240 nan 0.000 0.485 111 H N 0.677 119.130 119.070 -1.028 0.000 2.518 111 H HA -0.079 4.472 4.556 -0.008 0.000 0.292 111 H C 1.366 176.172 175.328 -0.870 0.000 1.068 111 H CA 1.676 56.643 56.048 -1.802 0.000 1.275 111 H CB -0.140 28.650 29.762 -1.620 0.000 1.375 111 H HN 0.546 nan 8.280 nan 0.000 0.563 112 D N 0.062 119.881 120.400 -0.968 0.000 2.352 112 D HA 0.039 4.674 4.640 -0.008 0.000 0.232 112 D C 1.631 177.727 176.300 -0.339 0.000 1.055 112 D CA 0.566 54.224 54.000 -0.570 0.000 0.891 112 D CB -0.606 39.881 40.800 -0.523 0.000 0.897 112 D HN 0.680 nan 8.370 nan 0.000 0.529 113 G N -0.468 108.142 108.800 -0.316 0.000 2.143 113 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.249 113 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.249 113 G C 0.216 174.990 174.900 -0.210 0.000 0.981 113 G CA 0.284 45.281 45.100 -0.171 0.000 0.665 113 G HN 0.563 nan 8.290 nan 0.000 0.528 114 S N -0.511 115.023 115.700 -0.276 0.000 2.537 114 S HA 0.616 5.081 4.470 -0.008 0.000 0.275 114 S C 0.398 174.760 174.600 -0.395 0.000 1.272 114 S CA -0.199 57.817 58.200 -0.306 0.000 1.050 114 S CB 1.243 64.281 63.200 -0.269 0.000 0.961 114 S HN 0.807 nan 8.310 nan 0.000 0.496 115 V N 5.842 125.388 119.914 -0.614 0.000 2.459 115 V HA 0.551 4.667 4.120 -0.008 0.000 0.295 115 V C -0.221 175.451 176.094 -0.703 0.000 1.029 115 V CA -0.793 61.034 62.300 -0.788 0.000 0.874 115 V CB 1.511 32.533 31.823 -1.336 0.000 0.985 115 V HN 0.889 nan 8.190 nan 0.000 0.438 116 M N 6.082 125.435 119.600 -0.411 0.000 2.181 116 M HA 0.587 5.062 4.480 -0.008 0.000 0.323 116 M C -1.587 174.692 176.300 -0.035 0.000 1.004 116 M CA -0.485 54.690 55.300 -0.208 0.000 0.941 116 M CB 1.078 33.594 32.600 -0.140 0.000 1.579 116 M HN 0.595 nan 8.290 nan 0.000 0.427 117 F N 6.735 126.605 119.950 -0.133 0.000 2.579 117 F HA 0.641 5.159 4.527 -0.015 0.000 0.325 117 F C -1.403 174.401 175.800 0.006 0.000 1.162 117 F CA -0.768 57.223 58.000 -0.015 0.000 0.946 117 F CB 1.060 40.153 39.000 0.155 0.000 1.211 117 F HN 0.540 nan 8.300 nan 0.000 0.447 118 I N 8.122 128.493 120.570 -0.332 0.000 2.750 118 I HA 0.247 4.413 4.170 -0.008 0.000 0.279 118 I C -2.393 173.444 176.117 -0.467 0.000 1.206 118 I CA -1.728 59.355 61.300 -0.361 0.000 1.101 118 I CB 0.763 38.644 38.000 -0.197 0.000 1.431 118 I HN 0.304 nan 8.210 nan 0.000 0.551 119 P HA 0.244 nan 4.420 nan 0.000 0.276 119 P C -0.319 176.847 177.300 -0.224 0.000 1.230 119 P CA -0.109 62.725 63.100 -0.443 0.000 0.776 119 P CB 1.511 32.921 31.700 -0.484 0.000 0.888 120 A N 3.806 126.524 122.820 -0.170 0.000 2.331 120 A HA 0.450 4.766 4.320 -0.008 0.000 0.283 120 A C -0.081 177.420 177.584 -0.139 0.000 1.142 120 A CA -0.300 51.715 52.037 -0.036 0.000 0.812 120 A CB 0.380 19.384 19.000 0.007 0.000 1.074 120 A HN 0.599 nan 8.150 nan 0.000 0.497 121 Q N 0.563 120.179 119.800 -0.307 0.000 2.359 121 Q HA 0.425 4.760 4.340 -0.008 0.000 0.274 121 Q C -0.841 174.904 176.000 -0.424 0.000 1.074 121 Q CA -0.708 54.863 55.803 -0.387 0.000 0.810 121 Q CB 2.931 31.391 28.738 -0.463 0.000 1.342 121 Q HN 0.779 nan 8.270 nan 0.000 0.427 122 R N 2.123 122.505 120.500 -0.196 0.000 2.294 122 R HA 0.530 4.866 4.340 -0.008 0.000 0.319 122 R C -1.581 174.716 176.300 -0.005 0.000 0.984 122 R CA -0.552 55.490 56.100 -0.097 0.000 0.861 122 R CB 0.700 30.975 30.300 -0.041 0.000 1.104 122 R HN 0.518 nan 8.270 nan 0.000 0.451 123 L N 2.796 124.083 121.223 0.106 0.000 2.356 123 L HA 0.419 4.754 4.340 -0.008 0.000 0.277 123 L C -1.166 175.849 176.870 0.241 0.000 0.996 123 L CA -0.008 54.965 54.840 0.220 0.000 0.822 123 L CB 2.388 44.697 42.059 0.418 0.000 1.256 123 L HN 0.511 nan 8.230 nan 0.000 0.413 124 S N 5.384 121.190 115.700 0.177 0.000 2.438 124 S HA 0.719 5.184 4.470 -0.008 0.000 0.293 124 S C -0.746 173.976 174.600 0.202 0.000 1.141 124 S CA -0.338 57.943 58.200 0.135 0.000 1.080 124 S CB 0.189 63.420 63.200 0.052 0.000 0.978 124 S HN 0.495 nan 8.310 nan 0.000 0.479 125 F N 0.440 120.388 119.950 -0.002 0.000 2.650 125 F HA 0.702 5.223 4.527 -0.011 0.000 0.320 125 F C -0.823 174.969 175.800 -0.012 0.000 1.091 125 F CA -1.663 56.326 58.000 -0.018 0.000 0.962 125 F CB 1.010 39.983 39.000 -0.044 0.000 1.363 125 F HN 0.246 nan 8.300 nan 0.000 0.482 126 M N 3.083 122.687 119.600 0.006 0.000 2.194 126 M HA 0.384 4.859 4.480 -0.008 0.000 0.347 126 M C -0.900 175.305 176.300 -0.159 0.000 1.439 126 M CA -0.080 55.177 55.300 -0.072 0.000 1.131 126 M CB 0.585 33.212 32.600 0.044 0.000 1.733 126 M HN 0.732 nan 8.290 nan 0.000 0.467 127 c N 3.814 122.263 118.600 -0.251 0.000 2.947 127 c HA 0.319 4.885 4.570 -0.008 0.000 0.401 127 c C -1.384 172.637 174.090 -0.114 0.000 1.019 127 c CA -0.973 55.228 56.329 -0.213 0.000 1.230 127 c CB 1.188 43.390 42.510 -0.514 0.000 1.644 127 c HN 0.885 nan 8.230 nan 0.000 0.523 128 D N 6.844 127.220 120.400 -0.041 0.000 2.380 128 D HA 0.406 5.042 4.640 -0.008 0.000 0.230 128 D C -1.275 175.010 176.300 -0.026 0.000 1.154 128 D CA -1.817 52.166 54.000 -0.030 0.000 0.859 128 D CB 1.449 42.238 40.800 -0.019 0.000 1.045 128 D HN 0.540 nan 8.370 nan 0.000 0.495 129 P HA 0.048 nan 4.420 nan 0.000 0.255 129 P C -0.183 177.064 177.300 -0.089 0.000 1.357 129 P CA -0.239 62.832 63.100 -0.047 0.000 0.839 129 P CB -0.212 31.496 31.700 0.013 0.000 1.356 130 T N 0.821 115.337 114.554 -0.064 0.000 2.866 130 T HA 0.278 4.623 4.350 -0.008 0.000 0.293 130 T C 1.537 176.181 174.700 -0.093 0.000 1.005 130 T CA 1.597 63.661 62.100 -0.059 0.000 1.162 130 T CB -0.137 68.707 68.868 -0.040 0.000 0.968 130 T HN 0.399 nan 8.240 nan 0.000 0.530 131 G N 2.152 110.904 108.800 -0.081 0.000 2.213 131 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.236 131 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.236 131 G C 1.098 175.925 174.900 -0.123 0.000 0.991 131 G CA 0.184 45.228 45.100 -0.092 0.000 0.629 131 G HN 0.695 nan 8.290 nan 0.000 0.517 132 V N 2.319 122.137 119.914 -0.159 0.000 2.594 132 V HA -0.040 4.075 4.120 -0.008 0.000 0.253 132 V C 2.174 178.253 176.094 -0.025 0.000 1.069 132 V CA 2.802 64.999 62.300 -0.173 0.000 1.082 132 V CB -0.228 31.493 31.823 -0.171 0.000 0.680 132 V HN 0.705 nan 8.190 nan 0.000 0.469 133 D N -0.269 120.126 120.400 -0.008 0.000 2.323 133 D HA 0.024 4.660 4.640 -0.008 0.000 0.239 133 D C 0.695 176.990 176.300 -0.008 0.000 1.129 133 D CA 0.701 54.708 54.000 0.010 0.000 0.865 133 D CB 0.138 40.946 40.800 0.013 0.000 0.913 133 D HN 0.607 nan 8.370 nan 0.000 0.517 134 S N -0.997 114.688 115.700 -0.025 0.000 2.740 134 S HA 0.355 4.821 4.470 -0.008 0.000 0.300 134 S C 0.649 175.233 174.600 -0.028 0.000 1.147 134 S CA -0.665 57.520 58.200 -0.026 0.000 0.871 134 S CB 2.464 65.644 63.200 -0.033 0.000 1.173 134 S HN -0.163 nan 8.310 nan 0.000 0.510 135 E N 0.369 120.555 120.200 -0.023 0.000 2.152 135 E HA 0.036 4.382 4.350 -0.008 0.000 0.192 135 E C 1.606 178.190 176.600 -0.027 0.000 0.983 135 E CA 1.222 57.610 56.400 -0.020 0.000 0.818 135 E CB -0.113 29.578 29.700 -0.015 0.000 0.758 135 E HN 0.738 nan 8.360 nan 0.000 0.467 136 E N -0.621 119.557 120.200 -0.037 0.000 2.158 136 E HA 0.098 4.443 4.350 -0.008 0.000 0.191 136 E C 0.937 177.494 176.600 -0.071 0.000 0.982 136 E CA 0.403 56.776 56.400 -0.044 0.000 0.823 136 E CB 0.042 29.717 29.700 -0.042 0.000 0.766 136 E HN 0.282 nan 8.360 nan 0.000 0.468 137 G N 0.795 109.537 108.800 -0.096 0.000 2.741 137 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.222 137 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.222 137 G C -0.427 174.322 174.900 -0.252 0.000 1.364 137 G CA -0.495 44.498 45.100 -0.179 0.000 0.866 137 G HN 0.462 nan 8.290 nan 0.000 0.555 138 A N -0.942 121.586 122.820 -0.486 0.000 2.320 138 A HA 0.899 5.215 4.320 -0.008 0.000 0.334 138 A C 0.281 177.655 177.584 -0.349 0.000 1.147 138 A CA 0.605 52.362 52.037 -0.467 0.000 0.820 138 A CB 1.541 20.154 19.000 -0.646 0.000 1.218 138 A HN 1.526 nan 8.150 nan 0.000 0.482 139 T N 0.944 115.431 114.554 -0.112 0.000 2.807 139 T HA 0.546 4.892 4.350 -0.008 0.000 0.279 139 T C -0.765 174.013 174.700 0.131 0.000 0.993 139 T CA -0.141 61.983 62.100 0.040 0.000 0.970 139 T CB 0.604 69.486 68.868 0.025 0.000 0.950 139 T HN 0.724 nan 8.240 nan 0.000 0.441 140 c N 2.314 121.065 118.600 0.253 0.000 2.994 140 c HA 0.992 5.558 4.570 -0.008 0.000 0.304 140 c C -0.309 173.925 174.090 0.239 0.000 1.273 140 c CA -0.589 55.908 56.329 0.280 0.000 1.537 140 c CB 1.367 44.109 42.510 0.387 0.000 2.001 140 c HN 1.066 nan 8.230 nan 0.000 0.471 141 A N 0.940 123.907 122.820 0.244 0.000 2.520 141 A HA 0.873 5.188 4.320 -0.008 0.000 0.298 141 A C -1.573 176.016 177.584 0.008 0.000 1.051 141 A CA -0.449 51.636 52.037 0.079 0.000 0.690 141 A CB 1.615 20.647 19.000 0.054 0.000 1.281 141 A HN 1.448 nan 8.150 nan 0.000 0.402 142 V N 1.865 121.639 119.914 -0.233 0.000 2.851 142 V HA 0.592 4.708 4.120 -0.008 0.000 0.307 142 V C -1.191 174.685 176.094 -0.364 0.000 1.129 142 V CA -0.701 61.367 62.300 -0.387 0.000 0.932 142 V CB 2.059 33.335 31.823 -0.911 0.000 1.024 142 V HN 0.925 nan 8.190 nan 0.000 0.426 143 K N 5.454 125.647 120.400 -0.345 0.000 2.130 143 K HA 0.646 4.962 4.320 -0.008 0.000 0.268 143 K C -1.524 174.627 176.600 -0.747 0.000 0.983 143 K CA -0.156 55.932 56.287 -0.331 0.000 0.893 143 K CB 1.678 34.105 32.500 -0.123 0.000 1.066 143 K HN 0.553 nan 8.250 nan 0.000 0.450 144 F N 0.520 120.215 119.950 -0.425 0.000 2.482 144 F HA 0.607 5.127 4.527 -0.011 0.000 0.331 144 F C 0.715 176.301 175.800 -0.357 0.000 1.115 144 F CA -0.442 57.341 58.000 -0.361 0.000 0.955 144 F CB 2.400 41.401 39.000 0.001 0.000 1.136 144 F HN 0.627 nan 8.300 nan 0.000 0.452 145 G N 0.391 109.092 108.800 -0.164 0.000 2.600 145 G HA2 0.396 4.351 3.960 -0.008 0.000 0.293 145 G HA3 0.396 4.351 3.960 -0.008 0.000 0.293 145 G C -1.598 173.513 174.900 0.352 0.000 1.408 145 G CA -0.899 44.288 45.100 0.145 0.000 0.782 145 G HN 0.566 nan 8.290 nan 0.000 0.482 146 S N -0.486 115.439 115.700 0.376 0.000 2.549 146 S HA 0.091 4.556 4.470 -0.008 0.000 0.283 146 S C 1.020 175.911 174.600 0.486 0.000 1.320 146 S CA -0.192 58.257 58.200 0.415 0.000 1.058 146 S CB 0.253 63.704 63.200 0.419 0.000 0.882 146 S HN 0.557 nan 8.310 nan 0.000 0.498 147 W N 4.343 125.774 121.300 0.218 0.000 2.418 147 W HA -0.039 4.624 4.660 0.006 0.000 0.292 147 W C 1.395 177.943 176.519 0.048 0.000 1.213 147 W CA 1.587 59.001 57.345 0.116 0.000 1.283 147 W CB 0.086 29.584 29.460 0.064 0.000 1.119 147 W HN 0.740 nan 8.180 nan 0.000 0.542 148 V N -3.679 116.323 119.914 0.147 0.000 3.539 148 V HA 0.243 4.359 4.120 -0.008 0.000 0.262 148 V C -0.224 175.825 176.094 -0.075 0.000 1.381 148 V CA -0.137 62.125 62.300 -0.063 0.000 1.060 148 V CB -0.749 30.989 31.823 -0.143 0.000 0.842 148 V HN -0.072 nan 8.190 nan 0.000 0.445 149 Y N 2.912 123.329 120.300 0.195 0.000 2.308 149 Y HA 0.689 5.233 4.550 -0.009 0.000 0.329 149 Y C 1.117 177.065 175.900 0.080 0.000 1.111 149 Y CA 0.152 58.338 58.100 0.143 0.000 1.179 149 Y CB 1.471 40.020 38.460 0.148 0.000 1.201 149 Y HN 0.338 nan 8.280 nan 0.000 0.483 150 S N 0.649 116.363 115.700 0.023 0.000 2.681 150 S HA 0.350 4.815 4.470 -0.008 0.000 0.270 150 S C 1.478 175.930 174.600 -0.248 0.000 1.209 150 S CA -0.299 57.577 58.200 -0.540 0.000 0.988 150 S CB 1.135 63.818 63.200 -0.862 0.000 1.006 150 S HN 0.928 nan 8.310 nan 0.000 0.558 151 G N -0.055 108.513 108.800 -0.387 0.000 2.501 151 G HA2 -0.091 3.865 3.960 -0.008 0.000 0.220 151 G HA3 -0.091 3.865 3.960 -0.008 0.000 0.220 151 G C 0.657 175.557 174.900 0.000 0.000 1.114 151 G CA 0.378 45.367 45.100 -0.184 0.000 0.757 151 G HN 0.625 nan 8.290 nan 0.000 0.559 152 F N 0.363 120.252 119.950 -0.101 0.000 2.710 152 F HA 0.244 4.766 4.527 -0.008 0.000 0.298 152 F C 2.231 178.015 175.800 -0.027 0.000 1.137 152 F CA 0.247 58.216 58.000 -0.052 0.000 1.444 152 F CB 0.187 39.158 39.000 -0.048 0.000 1.111 152 F HN 0.196 nan 8.300 nan 0.000 0.580 153 E N -0.585 119.709 120.200 0.158 0.000 2.306 153 E HA 0.272 4.617 4.350 -0.008 0.000 0.201 153 E C 0.214 176.799 176.600 -0.024 0.000 0.874 153 E CA 0.453 56.897 56.400 0.073 0.000 0.972 153 E CB 0.782 30.582 29.700 0.168 0.000 0.957 153 E HN 0.067 nan 8.360 nan 0.000 0.492 154 I N 1.696 122.275 120.570 0.015 0.000 2.410 154 I HA 0.220 4.386 4.170 -0.008 0.000 0.286 154 I C -1.007 175.141 176.117 0.052 0.000 1.009 154 I CA -0.853 60.455 61.300 0.014 0.000 1.111 154 I CB 1.619 39.643 38.000 0.040 0.000 1.262 154 I HN -0.083 nan 8.210 nan 0.000 0.443 155 D N 7.575 128.007 120.400 0.055 0.000 2.347 155 D HA 0.291 4.926 4.640 -0.008 0.000 0.235 155 D C -0.530 175.811 176.300 0.070 0.000 1.149 155 D CA -0.093 53.944 54.000 0.061 0.000 0.850 155 D CB 0.960 41.797 40.800 0.061 0.000 1.061 155 D HN 0.336 nan 8.370 nan 0.000 0.487 156 L N 4.414 125.682 121.223 0.074 0.000 2.331 156 L HA 0.310 4.646 4.340 -0.008 0.000 0.278 156 L C 0.553 177.462 176.870 0.065 0.000 1.106 156 L CA -0.105 54.782 54.840 0.078 0.000 0.824 156 L CB 0.486 42.600 42.059 0.093 0.000 1.142 156 L HN 0.461 nan 8.230 nan 0.000 0.443 157 K N 1.464 121.899 120.400 0.057 0.000 2.469 157 K HA 0.738 5.054 4.320 -0.008 0.000 0.268 157 K C -1.026 175.593 176.600 0.032 0.000 1.027 157 K CA -0.888 55.427 56.287 0.045 0.000 0.893 157 K CB 1.922 34.447 32.500 0.042 0.000 1.460 157 K HN 0.467 nan 8.250 nan 0.000 0.449 158 T N -2.711 111.859 114.554 0.026 0.000 2.916 158 T HA 0.311 4.657 4.350 -0.008 0.000 0.292 158 T C -0.251 174.456 174.700 0.012 0.000 1.064 158 T CA -0.717 61.391 62.100 0.014 0.000 1.011 158 T CB 1.614 70.496 68.868 0.024 0.000 1.152 158 T HN 0.479 nan 8.240 nan 0.000 0.510 159 D N 0.186 120.588 120.400 0.003 0.000 2.305 159 D HA 0.176 4.812 4.640 -0.008 0.000 0.206 159 D C 0.663 176.967 176.300 0.007 0.000 0.974 159 D CA 0.923 54.925 54.000 0.004 0.000 0.871 159 D CB 0.715 41.514 40.800 -0.003 0.000 0.947 159 D HN 0.687 nan 8.370 nan 0.000 0.516 160 T N -0.324 114.236 114.554 0.010 0.000 2.853 160 T HA 0.155 4.501 4.350 -0.008 0.000 0.311 160 T C -0.977 173.735 174.700 0.019 0.000 1.307 160 T CA -0.671 61.437 62.100 0.013 0.000 1.019 160 T CB 1.751 70.626 68.868 0.011 0.000 1.264 160 T HN -0.154 nan 8.240 nan 0.000 0.497 161 D N 1.390 121.801 120.400 0.019 0.000 2.339 161 D HA 0.085 4.720 4.640 -0.008 0.000 0.217 161 D C 0.091 176.402 176.300 0.019 0.000 1.050 161 D CA 0.163 54.176 54.000 0.021 0.000 0.856 161 D CB 0.296 41.107 40.800 0.018 0.000 0.922 161 D HN 0.287 nan 8.370 nan 0.000 0.518 162 Q N 1.011 120.822 119.800 0.017 0.000 2.340 162 Q HA 0.305 4.641 4.340 -0.008 0.000 0.259 162 Q C -0.311 175.701 176.000 0.021 0.000 0.964 162 Q CA -0.760 55.052 55.803 0.014 0.000 0.900 162 Q CB 2.435 31.179 28.738 0.011 0.000 1.228 162 Q HN 0.019 nan 8.270 nan 0.000 0.449 163 V N 2.613 122.537 119.914 0.017 0.000 2.673 163 V HA -0.083 4.032 4.120 -0.008 0.000 0.303 163 V C 0.615 176.725 176.094 0.027 0.000 1.046 163 V CA 0.021 62.338 62.300 0.029 0.000 1.126 163 V CB 0.552 32.377 31.823 0.002 0.000 0.934 163 V HN 0.615 nan 8.190 nan 0.000 0.487 164 D N 4.242 124.667 120.400 0.041 0.000 2.358 164 D HA 0.132 4.768 4.640 -0.008 0.000 0.258 164 D C 0.480 176.807 176.300 0.045 0.000 1.223 164 D CA 0.272 54.296 54.000 0.039 0.000 0.886 164 D CB 0.829 41.655 40.800 0.044 0.000 1.120 164 D HN 0.474 nan 8.370 nan 0.000 0.482 165 L N 2.821 124.070 121.223 0.043 0.000 2.728 165 L HA 0.019 4.354 4.340 -0.008 0.000 0.238 165 L C 2.110 179.036 176.870 0.094 0.000 1.143 165 L CA -0.046 54.834 54.840 0.067 0.000 0.937 165 L CB 0.081 42.149 42.059 0.014 0.000 1.225 165 L HN 0.347 nan 8.230 nan 0.000 0.507 166 S N -0.885 114.856 115.700 0.068 0.000 2.474 166 S HA -0.110 4.356 4.470 -0.008 0.000 0.235 166 S C 1.457 176.103 174.600 0.076 0.000 0.997 166 S CA 0.918 59.158 58.200 0.066 0.000 0.949 166 S CB -0.231 63.000 63.200 0.051 0.000 0.766 166 S HN 0.445 nan 8.310 nan 0.000 0.517 167 S N -0.609 115.136 115.700 0.074 0.000 2.711 167 S HA 0.322 4.788 4.470 -0.008 0.000 0.247 167 S C -0.328 174.310 174.600 0.064 0.000 1.079 167 S CA -0.882 57.354 58.200 0.061 0.000 1.050 167 S CB -0.767 62.456 63.200 0.039 0.000 0.885 167 S HN 0.441 nan 8.310 nan 0.000 0.498 168 Y N 3.091 123.400 120.300 0.016 0.000 2.526 168 Y HA 0.249 4.794 4.550 -0.007 0.000 0.330 168 Y C 0.243 176.203 175.900 0.099 0.000 1.156 168 Y CA -0.864 57.261 58.100 0.043 0.000 1.419 168 Y CB 0.129 38.609 38.460 0.032 0.000 1.250 168 Y HN 0.479 nan 8.280 nan 0.000 0.540 169 Y N 6.615 126.533 120.300 -0.637 0.000 2.745 169 Y HA 0.169 4.716 4.550 -0.005 0.000 0.335 169 Y C 0.993 176.778 175.900 -0.190 0.000 1.212 169 Y CA -0.358 57.517 58.100 -0.375 0.000 1.535 169 Y CB 0.375 38.596 38.460 -0.398 0.000 1.220 169 Y HN 0.798 nan 8.280 nan 0.000 0.531 170 A N 3.693 126.351 122.820 -0.270 0.000 2.019 170 A HA -0.124 4.191 4.320 -0.008 0.000 0.219 170 A C 1.858 179.172 177.584 -0.449 0.000 1.164 170 A CA 1.823 53.722 52.037 -0.230 0.000 0.644 170 A CB -0.398 18.542 19.000 -0.099 0.000 0.805 170 A HN 0.649 nan 8.150 nan 0.000 0.449 171 S N -0.225 114.838 115.700 -1.061 0.000 2.561 171 S HA 0.233 4.698 4.470 -0.008 0.000 0.245 171 S C 0.558 174.684 174.600 -0.790 0.000 1.001 171 S CA -0.015 57.701 58.200 -0.806 0.000 1.002 171 S CB -0.176 62.722 63.200 -0.503 0.000 0.805 171 S HN 0.513 nan 8.310 nan 0.000 0.458 172 S N 1.781 117.048 115.700 -0.722 0.000 2.573 172 S HA 0.087 4.552 4.470 -0.008 0.000 0.277 172 S C 1.423 175.987 174.600 -0.059 0.000 1.346 172 S CA -0.266 57.867 58.200 -0.113 0.000 1.034 172 S CB 0.403 63.646 63.200 0.072 0.000 0.879 172 S HN 0.219 nan 8.310 nan 0.000 0.528 173 K N 2.030 122.390 120.400 -0.068 0.000 2.281 173 K HA -0.063 4.253 4.320 -0.008 0.000 0.203 173 K C -0.344 175.941 176.600 -0.525 0.000 1.046 173 K CA 1.278 57.349 56.287 -0.360 0.000 0.938 173 K CB -0.337 31.809 32.500 -0.590 0.000 0.737 173 K HN 0.648 nan 8.250 nan 0.000 0.458 174 Y N 1.202 121.613 120.300 0.185 0.000 2.391 174 Y HA 0.191 4.736 4.550 -0.008 0.000 0.341 174 Y C 0.153 176.203 175.900 0.250 0.000 0.965 174 Y CA -1.510 56.734 58.100 0.241 0.000 1.067 174 Y CB 1.331 39.987 38.460 0.328 0.000 1.199 174 Y HN -0.015 nan 8.280 nan 0.000 0.450 175 E N 2.810 123.178 120.200 0.281 0.000 2.277 175 E HA 0.474 4.819 4.350 -0.008 0.000 0.274 175 E C -0.918 175.710 176.600 0.046 0.000 1.022 175 E CA -0.777 55.700 56.400 0.129 0.000 0.853 175 E CB 1.469 31.214 29.700 0.074 0.000 1.086 175 E HN 0.356 nan 8.360 nan 0.000 0.397 176 I N 3.977 124.428 120.570 -0.198 0.000 2.352 176 I HA 0.030 4.195 4.170 -0.008 0.000 0.290 176 I C 1.126 177.197 176.117 -0.077 0.000 1.036 176 I CA -0.292 60.895 61.300 -0.190 0.000 1.336 176 I CB 0.613 38.345 38.000 -0.447 0.000 1.407 176 I HN 0.778 nan 8.210 nan 0.000 0.497 177 L N 4.228 125.449 121.223 -0.004 0.000 2.102 177 L HA 0.022 4.357 4.340 -0.008 0.000 0.202 177 L C 0.906 177.768 176.870 -0.013 0.000 1.076 177 L CA 0.809 55.647 54.840 -0.004 0.000 0.761 177 L CB -0.216 41.849 42.059 0.010 0.000 0.921 177 L HN 0.800 nan 8.230 nan 0.000 0.444 178 S N -1.152 114.545 115.700 -0.005 0.000 2.547 178 S HA 0.763 5.228 4.470 -0.008 0.000 0.270 178 S C -1.217 173.375 174.600 -0.014 0.000 1.150 178 S CA -0.313 57.880 58.200 -0.013 0.000 0.850 178 S CB 2.379 65.577 63.200 -0.003 0.000 1.118 178 S HN 0.129 nan 8.310 nan 0.000 0.461 179 A N 1.817 124.622 122.820 -0.026 0.000 2.442 179 A HA 0.813 5.128 4.320 -0.008 0.000 0.284 179 A C -0.219 177.348 177.584 -0.029 0.000 1.058 179 A CA -0.268 51.747 52.037 -0.037 0.000 0.738 179 A CB 1.025 19.988 19.000 -0.061 0.000 1.242 179 A HN 1.765 nan 8.150 nan 0.000 0.421 180 T N -0.114 114.423 114.554 -0.029 0.000 2.916 180 T HA 0.764 5.109 4.350 -0.008 0.000 0.292 180 T C -0.765 173.921 174.700 -0.023 0.000 1.055 180 T CA -0.698 61.393 62.100 -0.015 0.000 1.009 180 T CB 1.649 70.515 68.868 -0.003 0.000 1.118 180 T HN 0.893 nan 8.240 nan 0.000 0.497 181 Q N 0.703 120.507 119.800 0.007 0.000 2.303 181 Q HA 0.608 4.944 4.340 -0.008 0.000 0.267 181 Q C -1.459 174.566 176.000 0.041 0.000 1.011 181 Q CA -0.884 54.937 55.803 0.030 0.000 0.740 181 Q CB 1.701 30.500 28.738 0.102 0.000 1.250 181 Q HN 0.620 nan 8.270 nan 0.000 0.458 182 T N 1.933 116.510 114.554 0.039 0.000 2.848 182 T HA 0.390 4.735 4.350 -0.008 0.000 0.285 182 T C -0.662 174.069 174.700 0.051 0.000 0.995 182 T CA -0.744 61.379 62.100 0.039 0.000 0.970 182 T CB 1.617 70.502 68.868 0.029 0.000 0.976 182 T HN 0.519 nan 8.240 nan 0.000 0.441 183 R N 2.475 123.006 120.500 0.051 0.000 2.442 183 R HA 0.270 4.606 4.340 -0.008 0.000 0.291 183 R C -0.562 175.770 176.300 0.054 0.000 1.069 183 R CA -0.004 56.131 56.100 0.057 0.000 1.022 183 R CB 0.408 30.739 30.300 0.052 0.000 0.976 183 R HN 0.645 nan 8.270 nan 0.000 0.443 184 Q N 2.387 122.225 119.800 0.063 0.000 2.372 184 Q HA 0.396 4.731 4.340 -0.008 0.000 0.273 184 Q C -1.316 174.721 176.000 0.061 0.000 1.078 184 Q CA -1.023 54.815 55.803 0.059 0.000 0.806 184 Q CB 3.070 31.845 28.738 0.062 0.000 1.332 184 Q HN 0.321 nan 8.270 nan 0.000 0.435 185 V N 2.508 122.450 119.914 0.047 0.000 2.398 185 V HA 0.327 4.443 4.120 -0.008 0.000 0.286 185 V C -0.380 175.725 176.094 0.018 0.000 1.026 185 V CA -0.566 61.752 62.300 0.029 0.000 0.868 185 V CB 1.280 33.125 31.823 0.037 0.000 0.982 185 V HN 0.668 nan 8.190 nan 0.000 0.443 186 Q N 3.043 122.818 119.800 -0.041 0.000 2.375 186 Q HA 0.581 4.917 4.340 -0.008 0.000 0.271 186 Q C -1.474 174.335 176.000 -0.318 0.000 1.074 186 Q CA -0.828 54.889 55.803 -0.144 0.000 0.808 186 Q CB 3.102 31.727 28.738 -0.187 0.000 1.327 186 Q HN 0.780 nan 8.270 nan 0.000 0.441 187 H N 0.209 119.071 119.070 -0.346 0.000 2.569 187 H HA 0.494 5.046 4.556 -0.007 0.000 0.357 187 H C -1.282 173.728 175.328 -0.530 0.000 1.153 187 H CA -0.215 55.670 56.048 -0.272 0.000 1.193 187 H CB 1.116 30.808 29.762 -0.117 0.000 1.602 187 H HN 0.425 nan 8.280 nan 0.000 0.523 188 Y N -0.007 120.341 120.300 0.079 0.000 2.446 188 Y HA 0.186 4.732 4.550 -0.006 0.000 0.345 188 Y C 1.524 177.429 175.900 0.009 0.000 0.984 188 Y CA -0.738 57.348 58.100 -0.023 0.000 1.058 188 Y CB 2.034 40.391 38.460 -0.173 0.000 1.220 188 Y HN 0.659 nan 8.280 nan 0.000 0.455 189 S N 0.638 116.415 115.700 0.129 0.000 2.381 189 S HA -0.300 4.165 4.470 -0.008 0.000 0.230 189 S C 2.039 176.678 174.600 0.065 0.000 1.052 189 S CA 2.276 60.519 58.200 0.071 0.000 1.068 189 S CB -0.583 62.643 63.200 0.043 0.000 0.918 189 S HN 0.964 nan 8.310 nan 0.000 0.448 190 C N 0.202 119.535 119.300 0.055 0.000 2.411 190 C HA 0.092 4.548 4.460 -0.008 0.000 0.279 190 C C 1.193 176.219 174.990 0.061 0.000 1.288 190 C CA -1.241 57.797 59.018 0.032 0.000 1.764 190 C CB -1.821 25.912 27.740 -0.011 0.000 1.974 190 C HN 0.522 nan 8.230 nan 0.000 0.498 191 C N 0.952 120.316 119.300 0.106 0.000 2.431 191 C HA 0.492 4.948 4.460 -0.008 0.000 0.321 191 C C -1.171 173.927 174.990 0.180 0.000 1.202 191 C CA -0.613 58.492 59.018 0.146 0.000 1.398 191 C CB 1.338 29.197 27.740 0.198 0.000 2.047 191 C HN 0.289 nan 8.230 nan 0.000 0.465 192 P HA -0.043 nan 4.420 nan 0.000 0.219 192 P C 0.010 177.402 177.300 0.152 0.000 1.150 192 P CA 1.156 64.354 63.100 0.163 0.000 0.814 192 P CB 0.175 31.961 31.700 0.144 0.000 0.787 193 E N 1.625 121.835 120.200 0.017 0.000 2.383 193 E HA 0.163 4.508 4.350 -0.008 0.000 0.264 193 E C -2.104 174.176 176.600 -0.533 0.000 1.050 193 E CA -2.131 54.036 56.400 -0.389 0.000 0.896 193 E CB -0.970 28.450 29.700 -0.467 0.000 0.982 193 E HN 0.271 nan 8.360 nan 0.000 0.424 194 P HA 0.056 nan 4.420 nan 0.000 0.274 194 P C -1.176 175.682 177.300 -0.736 0.000 1.231 194 P CA -0.057 62.514 63.100 -0.880 0.000 0.790 194 P CB 0.372 31.711 31.700 -0.602 0.000 0.951 195 Y N 0.649 120.775 120.300 -0.290 0.000 2.391 195 Y HA 0.472 5.017 4.550 -0.008 0.000 0.341 195 Y C 0.468 176.374 175.900 0.010 0.000 0.965 195 Y CA -0.684 57.388 58.100 -0.047 0.000 1.067 195 Y CB 1.739 40.284 38.460 0.140 0.000 1.199 195 Y HN 0.126 nan 8.280 nan 0.000 0.450 196 I N 3.639 124.307 120.570 0.164 0.000 2.441 196 I HA 0.421 4.587 4.170 -0.008 0.000 0.295 196 I C -0.968 175.272 176.117 0.205 0.000 0.994 196 I CA -0.604 60.777 61.300 0.136 0.000 1.144 196 I CB 1.732 39.778 38.000 0.076 0.000 1.314 196 I HN 0.663 nan 8.210 nan 0.000 0.445 197 D N 4.285 124.789 120.400 0.173 0.000 2.559 197 D HA 0.611 5.247 4.640 -0.008 0.000 0.250 197 D C -1.353 175.008 176.300 0.101 0.000 1.135 197 D CA -0.632 53.447 54.000 0.131 0.000 0.955 197 D CB 2.075 42.945 40.800 0.117 0.000 1.442 197 D HN 0.137 nan 8.370 nan 0.000 0.471 198 V N 0.986 120.963 119.914 0.105 0.000 2.409 198 V HA 0.369 4.484 4.120 -0.008 0.000 0.291 198 V C -0.379 175.785 176.094 0.117 0.000 1.020 198 V CA -0.899 61.476 62.300 0.126 0.000 0.848 198 V CB 1.122 33.052 31.823 0.178 0.000 0.990 198 V HN 0.661 nan 8.190 nan 0.000 0.430 199 N N 3.939 122.678 118.700 0.063 0.000 2.414 199 N HA 0.388 5.124 4.740 -0.008 0.000 0.256 199 N C -0.939 174.559 175.510 -0.021 0.000 1.029 199 N CA -0.684 52.377 53.050 0.019 0.000 0.948 199 N CB 1.199 39.698 38.487 0.020 0.000 1.102 199 N HN 0.560 nan 8.380 nan 0.000 0.496 200 L N 5.738 126.907 121.223 -0.090 0.000 2.255 200 L HA 0.385 4.721 4.340 -0.008 0.000 0.289 200 L C -1.250 175.532 176.870 -0.147 0.000 1.046 200 L CA -0.412 54.309 54.840 -0.197 0.000 0.816 200 L CB 1.029 42.810 42.059 -0.462 0.000 1.197 200 L HN 0.179 nan 8.230 nan 0.000 0.427 201 V N 6.204 126.069 119.914 -0.081 0.000 2.347 201 V HA 0.498 4.614 4.120 -0.008 0.000 0.280 201 V C -0.260 175.829 176.094 -0.008 0.000 1.021 201 V CA -0.583 61.704 62.300 -0.021 0.000 0.847 201 V CB 1.600 33.425 31.823 0.003 0.000 0.990 201 V HN 0.526 nan 8.190 nan 0.000 0.444 202 V N 5.067 125.008 119.914 0.045 0.000 2.448 202 V HA 0.493 4.609 4.120 -0.008 0.000 0.295 202 V C -0.110 176.122 176.094 0.230 0.000 1.025 202 V CA -0.896 61.454 62.300 0.084 0.000 0.859 202 V CB 1.808 33.644 31.823 0.022 0.000 0.988 202 V HN 0.840 nan 8.190 nan 0.000 0.431 203 K N 5.116 125.627 120.400 0.185 0.000 2.206 203 K HA 0.788 5.103 4.320 -0.008 0.000 0.264 203 K C -1.251 175.500 176.600 0.251 0.000 0.967 203 K CA -0.467 55.925 56.287 0.175 0.000 0.844 203 K CB 1.346 33.878 32.500 0.054 0.000 1.099 203 K HN 0.644 nan 8.250 nan 0.000 0.441 204 F N 0.874 120.812 119.950 -0.020 0.000 2.693 204 F HA 0.609 5.132 4.527 -0.005 0.000 0.309 204 F C -1.314 174.512 175.800 0.044 0.000 1.129 204 F CA -1.228 56.771 58.000 -0.002 0.000 0.948 204 F CB 1.111 40.103 39.000 -0.013 0.000 1.315 204 F HN 0.542 nan 8.300 nan 0.000 0.447 205 R N 0.081 120.676 120.500 0.159 0.000 2.781 205 R HA 0.499 4.835 4.340 -0.008 0.000 0.269 205 R C -1.691 174.786 176.300 0.295 0.000 1.025 205 R CA -1.064 55.100 56.100 0.106 0.000 0.914 205 R CB 1.742 32.052 30.300 0.018 0.000 1.236 205 R HN 0.747 nan 8.270 nan 0.000 0.465 206 E N 1.707 122.036 120.200 0.216 0.000 2.366 206 E HA 0.020 4.366 4.350 -0.008 0.000 0.266 206 E C -0.453 176.163 176.600 0.025 0.000 1.015 206 E CA -0.106 56.345 56.400 0.084 0.000 0.906 206 E CB 0.917 30.631 29.700 0.025 0.000 0.979 206 E HN 0.233 nan 8.360 nan 0.000 0.443 207 R N 3.178 123.665 120.500 -0.021 0.000 2.537 207 R HA 0.008 4.344 4.340 -0.008 0.000 0.280 207 R C 0.629 176.912 176.300 -0.029 0.000 1.058 207 R CA -0.109 55.982 56.100 -0.014 0.000 1.057 207 R CB 0.554 30.837 30.300 -0.027 0.000 0.973 207 R HN 0.530 nan 8.270 nan 0.000 0.438 208 R N 0.000 120.491 120.500 -0.016 0.000 2.786 208 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535