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 2qyt_1_A DATA FIRST_RESID 4 DATA SEQUENCE QPIKIAVFGL GGVGGYYGAX LALRAAATDG LLEVSWIARG AHLEAIRAAG DATA SEQUENCE GLRVVTPSRD FLARPTCVTD NPAEVGTVDY ILFCTKDYDX ERGVAEIRPX DATA SEQUENCE IGQNTKILPL LNGADIAERX RTYLPDTVVW KGCVYISARK SAPGLITLEA DATA SEQUENCE DRELFYFGSG LPEQTDDEVR LAELLTAAGI RAYNPTDIDW YIXKKFXXIS DATA SEQUENCE VTATATAYFD KPIGSILTEH EPELLSLLEE VAELFRAKYG QVPDDVVQQL DATA SEQUENCE LDKQRKXXXX XXXXXXXXXX XXXXXXXETL TGYVVREAEA LRVDLPXYKR DATA SEQUENCE XYRELVS 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.003 176.000 0.004 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 5 P HA 0.348 nan 4.420 nan 0.000 0.271 5 P C -0.254 177.055 177.300 0.014 0.000 1.216 5 P CA -0.160 62.943 63.100 0.006 0.000 0.776 5 P CB 0.617 32.315 31.700 -0.002 0.000 0.881 6 I N 2.285 122.875 120.570 0.034 0.000 2.575 6 I HA 0.167 4.340 4.170 0.004 0.000 0.285 6 I C 0.935 177.087 176.117 0.058 0.000 1.085 6 I CA -0.083 61.254 61.300 0.061 0.000 1.403 6 I CB 0.405 38.479 38.000 0.124 0.000 1.409 6 I HN 0.156 nan 8.210 nan 0.000 0.557 7 K N 7.080 127.512 120.400 0.053 0.000 2.413 7 K HA 0.627 4.950 4.320 0.004 0.000 0.257 7 K C -1.153 175.503 176.600 0.095 0.000 0.946 7 K CA -0.450 55.863 56.287 0.043 0.000 0.823 7 K CB 2.008 34.508 32.500 -0.000 0.000 1.109 7 K HN 0.452 nan 8.250 nan 0.000 0.427 8 I N 2.240 122.884 120.570 0.124 0.000 2.433 8 I HA 0.479 4.651 4.170 0.004 0.000 0.292 8 I C -0.368 175.844 176.117 0.158 0.000 1.001 8 I CA -0.974 60.432 61.300 0.177 0.000 1.119 8 I CB 1.964 40.071 38.000 0.180 0.000 1.289 8 I HN 0.622 nan 8.210 nan 0.000 0.438 9 A N 6.062 128.989 122.820 0.179 0.000 2.340 9 A HA 0.797 5.120 4.320 0.004 0.000 0.331 9 A C -0.789 176.962 177.584 0.278 0.000 1.140 9 A CA -0.512 51.655 52.037 0.216 0.000 0.801 9 A CB 1.585 20.694 19.000 0.182 0.000 1.234 9 A HN 0.437 nan 8.150 nan 0.000 0.469 10 V N 2.084 122.204 119.914 0.344 0.000 2.357 10 V HA 0.346 4.468 4.120 0.004 0.000 0.284 10 V C -0.998 175.271 176.094 0.293 0.000 1.018 10 V CA -0.191 62.291 62.300 0.302 0.000 0.841 10 V CB 0.893 32.861 31.823 0.243 0.000 0.991 10 V HN 0.745 nan 8.190 nan 0.000 0.437 11 F N 4.453 124.460 119.950 0.095 0.000 2.313 11 F HA 0.746 5.275 4.527 0.004 0.000 0.369 11 F C 0.618 176.367 175.800 -0.085 0.000 1.109 11 F CA 0.130 58.148 58.000 0.030 0.000 1.132 11 F CB 0.719 39.744 39.000 0.042 0.000 1.291 11 F HN 0.802 nan 8.300 nan 0.000 0.496 12 G N 6.246 114.806 108.800 -0.400 0.000 3.434 12 G HA2 -0.118 3.845 3.960 0.004 0.000 0.686 12 G HA3 -0.118 3.845 3.960 0.004 0.000 0.686 12 G C -1.121 173.672 174.900 -0.178 0.000 1.099 12 G CA -0.816 44.065 45.100 -0.366 0.000 0.931 12 G HN 0.733 nan 8.290 nan 0.000 0.520 13 L N 3.079 124.227 121.223 -0.125 0.000 3.047 13 L HA 0.422 4.765 4.340 0.004 0.000 0.242 13 L C 1.530 178.372 176.870 -0.046 0.000 1.315 13 L CA 0.190 54.975 54.840 -0.093 0.000 1.042 13 L CB -0.025 41.974 42.059 -0.100 0.000 1.420 13 L HN 0.777 nan 8.230 nan 0.000 0.517 14 G N -0.743 107.989 108.800 -0.113 0.000 2.582 14 G HA2 0.292 4.255 3.960 0.004 0.000 0.232 14 G HA3 0.292 4.255 3.960 0.004 0.000 0.232 14 G C 1.078 175.922 174.900 -0.094 0.000 1.458 14 G CA 0.325 45.339 45.100 -0.143 0.000 1.062 14 G HN 0.340 nan 8.290 nan 0.000 0.566 15 G N -1.157 107.594 108.800 -0.082 0.000 2.476 15 G HA2 -0.155 3.807 3.960 0.004 0.000 0.218 15 G HA3 -0.155 3.807 3.960 0.004 0.000 0.218 15 G C 1.617 176.515 174.900 -0.003 0.000 1.164 15 G CA 1.605 46.673 45.100 -0.054 0.000 0.768 15 G HN 0.388 nan 8.290 nan 0.000 0.560 16 V N 1.143 121.079 119.914 0.036 0.000 2.302 16 V HA 0.047 4.170 4.120 0.004 0.000 0.243 16 V C 3.127 179.359 176.094 0.230 0.000 1.036 16 V CA 1.943 64.343 62.300 0.166 0.000 1.020 16 V CB -0.999 30.927 31.823 0.171 0.000 0.657 16 V HN 0.429 nan 8.190 nan 0.000 0.453 17 G N -0.117 108.747 108.800 0.107 0.000 2.408 17 G HA2 -0.112 3.851 3.960 0.004 0.000 0.217 17 G HA3 -0.112 3.851 3.960 0.004 0.000 0.217 17 G C 1.587 176.448 174.900 -0.067 0.000 1.150 17 G CA 0.951 46.092 45.100 0.068 0.000 0.776 17 G HN 0.582 nan 8.290 nan 0.000 0.542 18 G N -0.262 108.463 108.800 -0.125 0.000 2.394 18 G HA2 -0.199 3.764 3.960 0.004 0.000 0.215 18 G HA3 -0.199 3.764 3.960 0.004 0.000 0.215 18 G C 1.607 176.385 174.900 -0.203 0.000 1.165 18 G CA 0.992 45.930 45.100 -0.269 0.000 0.784 18 G HN 0.389 nan 8.290 nan 0.000 0.535 19 Y N 0.609 120.790 120.300 -0.198 0.000 2.114 19 Y HA -0.160 4.393 4.550 0.004 0.000 0.284 19 Y C 2.594 178.380 175.900 -0.190 0.000 1.143 19 Y CA 1.610 59.575 58.100 -0.226 0.000 1.135 19 Y CB -0.280 37.962 38.460 -0.363 0.000 0.980 19 Y HN 0.252 nan 8.280 nan 0.000 0.499 20 Y N -0.530 119.812 120.300 0.070 0.000 2.314 20 Y HA 0.015 4.568 4.550 0.004 0.000 0.293 20 Y C 2.675 178.562 175.900 -0.020 0.000 1.129 20 Y CA 1.051 59.163 58.100 0.020 0.000 1.201 20 Y CB -1.083 37.517 38.460 0.234 0.000 0.999 20 Y HN 0.173 nan 8.280 nan 0.000 0.541 21 G N 0.135 108.995 108.800 0.099 0.000 2.418 21 G HA2 -0.091 3.872 3.960 0.004 0.000 0.217 21 G HA3 -0.091 3.872 3.960 0.004 0.000 0.217 21 G C 1.166 176.244 174.900 0.295 0.000 1.158 21 G CA 0.622 45.816 45.100 0.157 0.000 0.771 21 G HN 0.461 nan 8.290 nan 0.000 0.545 25 A N 0.700 123.617 122.820 0.161 0.000 1.978 25 A HA -0.109 4.213 4.320 0.004 0.000 0.220 25 A C 2.025 179.632 177.584 0.038 0.000 1.170 25 A CA 1.688 53.778 52.037 0.088 0.000 0.636 25 A CB -0.546 18.552 19.000 0.163 0.000 0.810 25 A HN 0.355 nan 8.150 nan 0.000 0.448 26 L N -1.243 120.004 121.223 0.041 0.000 2.017 26 L HA -0.205 4.138 4.340 0.004 0.000 0.208 26 L C 2.787 179.632 176.870 -0.043 0.000 1.073 26 L CA 1.868 56.694 54.840 -0.023 0.000 0.745 26 L CB -0.445 41.546 42.059 -0.113 0.000 0.894 26 L HN 0.430 nan 8.230 nan 0.000 0.432 27 R N 0.762 121.236 120.500 -0.043 0.000 2.092 27 R HA -0.103 4.239 4.340 0.004 0.000 0.231 27 R C 2.151 178.432 176.300 -0.032 0.000 1.119 27 R CA 1.584 57.658 56.100 -0.043 0.000 0.970 27 R CB -0.532 29.741 30.300 -0.046 0.000 0.864 27 R HN 0.290 nan 8.270 nan 0.000 0.440 28 A N -0.065 122.740 122.820 -0.025 0.000 2.015 28 A HA 0.056 4.379 4.320 0.004 0.000 0.219 28 A C 2.244 179.807 177.584 -0.035 0.000 1.163 28 A CA 1.491 53.511 52.037 -0.029 0.000 0.646 28 A CB -0.692 18.287 19.000 -0.034 0.000 0.806 28 A HN 0.496 nan 8.150 nan 0.000 0.448 29 A N -0.572 122.227 122.820 -0.035 0.000 1.975 29 A HA 0.417 4.739 4.320 0.004 0.000 0.215 29 A C 2.261 179.827 177.584 -0.030 0.000 1.170 29 A CA 1.274 53.290 52.037 -0.035 0.000 0.656 29 A CB -0.600 18.382 19.000 -0.030 0.000 0.821 29 A HN 0.935 nan 8.150 nan 0.000 0.449 30 A N -0.180 122.621 122.820 -0.031 0.000 2.206 30 A HA 0.291 4.614 4.320 0.004 0.000 0.211 30 A C 1.345 178.914 177.584 -0.026 0.000 1.158 30 A CA 1.291 53.310 52.037 -0.030 0.000 0.761 30 A CB -0.742 18.236 19.000 -0.037 0.000 0.801 30 A HN 0.575 nan 8.150 nan 0.000 0.473 31 T N -3.108 111.431 114.554 -0.025 0.000 2.949 31 T HA 0.536 4.888 4.350 0.004 0.000 0.287 31 T C -1.057 173.631 174.700 -0.019 0.000 1.034 31 T CA -0.758 61.329 62.100 -0.021 0.000 1.018 31 T CB 1.507 70.363 68.868 -0.019 0.000 1.135 31 T HN -0.032 nan 8.240 nan 0.000 0.532 32 D N 0.888 121.279 120.400 -0.016 0.000 2.557 32 D HA 0.418 5.061 4.640 0.004 0.000 0.236 32 D C 1.278 177.570 176.300 -0.015 0.000 1.154 32 D CA 0.214 54.204 54.000 -0.016 0.000 0.985 32 D CB -0.091 40.701 40.800 -0.013 0.000 1.010 32 D HN 1.073 nan 8.370 nan 0.000 0.516 33 G N 1.483 110.272 108.800 -0.018 0.000 2.283 33 G HA2 -0.305 3.657 3.960 0.004 0.000 0.280 33 G HA3 -0.305 3.657 3.960 0.004 0.000 0.280 33 G C 0.960 175.854 174.900 -0.010 0.000 1.029 33 G CA 0.181 45.271 45.100 -0.017 0.000 0.840 33 G HN 0.541 nan 8.290 nan 0.000 0.505 34 L N -1.859 119.359 121.223 -0.008 0.000 2.446 34 L HA 0.447 4.790 4.340 0.004 0.000 0.219 34 L C 0.903 177.777 176.870 0.006 0.000 1.116 34 L CA 0.256 55.096 54.840 -0.000 0.000 0.844 34 L CB 0.221 42.280 42.059 -0.000 0.000 0.970 34 L HN 0.321 nan 8.230 nan 0.000 0.457 35 L N -0.156 121.066 121.223 -0.001 0.000 2.464 35 L HA 0.414 4.756 4.340 0.004 0.000 0.266 35 L C -1.123 175.742 176.870 -0.009 0.000 0.965 35 L CA -0.234 54.609 54.840 0.005 0.000 0.833 35 L CB 2.083 44.145 42.059 0.004 0.000 1.296 35 L HN -0.058 nan 8.230 nan 0.000 0.405 36 E N 4.030 124.227 120.200 -0.004 0.000 2.158 36 E HA 0.617 4.970 4.350 0.004 0.000 0.271 36 E C -1.368 175.220 176.600 -0.019 0.000 0.911 36 E CA -0.789 55.595 56.400 -0.026 0.000 0.767 36 E CB 2.566 32.251 29.700 -0.025 0.000 1.120 36 E HN 0.362 nan 8.360 nan 0.000 0.405 37 V N 2.709 122.584 119.914 -0.066 0.000 2.444 37 V HA 0.321 4.444 4.120 0.004 0.000 0.294 37 V C -0.402 175.574 176.094 -0.196 0.000 1.022 37 V CA -0.570 61.694 62.300 -0.061 0.000 0.850 37 V CB 1.677 33.486 31.823 -0.023 0.000 0.992 37 V HN 0.616 nan 8.190 nan 0.000 0.426 38 S N 3.880 119.540 115.700 -0.067 0.000 2.568 38 S HA 0.743 5.215 4.470 0.004 0.000 0.302 38 S C -1.483 173.223 174.600 0.177 0.000 1.082 38 S CA -0.637 57.516 58.200 -0.077 0.000 1.009 38 S CB 1.620 64.828 63.200 0.013 0.000 1.069 38 S HN 0.634 nan 8.310 nan 0.000 0.500 39 W N 1.824 123.152 121.300 0.046 0.000 2.785 39 W HA 0.546 5.208 4.660 0.005 0.000 0.333 39 W C -1.135 175.412 176.519 0.046 0.000 1.062 39 W CA -1.252 56.119 57.345 0.044 0.000 1.233 39 W CB 0.654 30.118 29.460 0.007 0.000 1.413 39 W HN 0.305 nan 8.180 nan 0.000 0.489 40 I N 3.402 124.142 120.570 0.284 0.000 2.330 40 I HA 0.621 4.794 4.170 0.004 0.000 0.289 40 I C 0.225 176.370 176.117 0.046 0.000 1.001 40 I CA -0.781 60.623 61.300 0.172 0.000 1.193 40 I CB 0.202 38.349 38.000 0.246 0.000 1.345 40 I HN 0.436 nan 8.210 nan 0.000 0.461 41 A N 8.077 130.928 122.820 0.051 0.000 2.569 41 A HA 0.978 5.301 4.320 0.004 0.000 0.290 41 A C -0.514 177.087 177.584 0.028 0.000 1.136 41 A CA -0.745 51.302 52.037 0.016 0.000 0.710 41 A CB 2.541 21.529 19.000 -0.020 0.000 1.303 41 A HN 0.729 nan 8.150 nan 0.000 0.413 42 R N -0.210 120.314 120.500 0.041 0.000 2.831 42 R HA 0.803 5.146 4.340 0.004 0.000 0.266 42 R C 0.579 176.912 176.300 0.055 0.000 1.051 42 R CA -0.287 55.839 56.100 0.043 0.000 0.943 42 R CB 0.454 30.776 30.300 0.036 0.000 1.228 42 R HN 2.394 nan 8.270 nan 0.000 0.467 43 G N 0.426 109.252 108.800 0.043 0.000 2.596 43 G HA2 -0.423 3.540 3.960 0.004 0.000 0.295 43 G HA3 -0.423 3.540 3.960 0.004 0.000 0.295 43 G C 0.914 175.842 174.900 0.046 0.000 1.240 43 G CA 1.373 46.496 45.100 0.039 0.000 0.985 43 G HN 1.039 nan 8.290 nan 0.000 0.555 44 A N -1.717 121.132 122.820 0.049 0.000 1.933 44 A HA -0.021 4.301 4.320 0.004 0.000 0.218 44 A C 2.029 179.669 177.584 0.093 0.000 1.175 44 A CA 2.667 54.736 52.037 0.053 0.000 0.628 44 A CB -0.774 18.248 19.000 0.036 0.000 0.814 44 A HN 1.299 nan 8.150 nan 0.000 0.444 45 H N -0.213 118.845 119.070 -0.020 0.000 2.267 45 H HA -0.135 4.424 4.556 0.005 0.000 0.297 45 H C 1.859 177.188 175.328 0.001 0.000 1.080 45 H CA 1.925 57.959 56.048 -0.024 0.000 1.278 45 H CB -0.595 29.139 29.762 -0.048 0.000 1.365 45 H HN 0.307 nan 8.280 nan 0.000 0.489 46 L N 0.869 122.086 121.223 -0.010 0.000 1.997 46 L HA -0.192 4.151 4.340 0.004 0.000 0.216 46 L C 2.050 178.910 176.870 -0.016 0.000 1.074 46 L CA 2.150 56.968 54.840 -0.037 0.000 0.763 46 L CB -0.691 41.376 42.059 0.013 0.000 0.890 46 L HN 0.277 nan 8.230 nan 0.000 0.434 47 E N -0.023 120.183 120.200 0.010 0.000 2.110 47 E HA -0.157 4.195 4.350 0.004 0.000 0.193 47 E C 2.228 178.833 176.600 0.008 0.000 0.988 47 E CA 1.357 57.764 56.400 0.012 0.000 0.804 47 E CB -0.576 29.135 29.700 0.018 0.000 0.745 47 E HN 0.680 nan 8.360 nan 0.000 0.458 48 A N 1.011 123.838 122.820 0.011 0.000 1.930 48 A HA -0.104 4.218 4.320 0.004 0.000 0.217 48 A C 2.338 179.923 177.584 0.002 0.000 1.175 48 A CA 0.880 52.925 52.037 0.014 0.000 0.627 48 A CB -0.566 18.455 19.000 0.036 0.000 0.815 48 A HN 0.167 nan 8.150 nan 0.000 0.443 49 I N -0.616 119.937 120.570 -0.028 0.000 2.163 49 I HA -0.290 3.883 4.170 0.004 0.000 0.243 49 I C 2.739 178.868 176.117 0.022 0.000 1.085 49 I CA 1.381 62.678 61.300 -0.005 0.000 1.347 49 I CB -0.368 37.616 38.000 -0.026 0.000 1.044 49 I HN 0.301 nan 8.210 nan 0.000 0.408 50 R N 0.809 121.315 120.500 0.010 0.000 2.092 50 R HA -0.096 4.246 4.340 0.004 0.000 0.231 50 R C 2.389 178.693 176.300 0.008 0.000 1.119 50 R CA 1.470 57.575 56.100 0.008 0.000 0.970 50 R CB -0.510 29.793 30.300 0.005 0.000 0.864 50 R HN 0.373 nan 8.270 nan 0.000 0.440 51 A N 1.395 124.220 122.820 0.009 0.000 1.930 51 A HA -0.003 4.320 4.320 0.004 0.000 0.217 51 A C 2.280 179.871 177.584 0.011 0.000 1.175 51 A CA 1.484 53.526 52.037 0.009 0.000 0.627 51 A CB -0.347 18.659 19.000 0.009 0.000 0.815 51 A HN 0.354 nan 8.150 nan 0.000 0.443 52 A N -1.621 121.208 122.820 0.015 0.000 2.167 52 A HA 0.381 4.703 4.320 0.004 0.000 0.214 52 A C 1.901 179.499 177.584 0.023 0.000 1.151 52 A CA 1.262 53.311 52.037 0.020 0.000 0.735 52 A CB -1.035 17.979 19.000 0.024 0.000 0.802 52 A HN 1.857 nan 8.150 nan 0.000 0.467 53 G N -2.302 106.509 108.800 0.019 0.000 2.203 53 G HA2 0.175 4.138 3.960 0.004 0.000 0.263 53 G HA3 0.175 4.138 3.960 0.004 0.000 0.263 53 G C 0.780 175.699 174.900 0.032 0.000 1.012 53 G CA 0.761 45.869 45.100 0.013 0.000 0.749 53 G HN 2.012 nan 8.290 nan 0.000 0.512 54 G N -1.974 106.868 108.800 0.071 0.000 2.349 54 G HA2 0.579 4.542 3.960 0.004 0.000 0.294 54 G HA3 0.579 4.542 3.960 0.004 0.000 0.294 54 G C -1.483 173.531 174.900 0.190 0.000 1.380 54 G CA -0.157 45.033 45.100 0.151 0.000 0.811 54 G HN 1.305 nan 8.290 nan 0.000 0.519 55 L N 0.651 122.056 121.223 0.303 0.000 2.275 55 L HA 0.775 5.117 4.340 0.004 0.000 0.288 55 L C 0.652 177.528 176.870 0.012 0.000 1.046 55 L CA -0.801 54.096 54.840 0.094 0.000 0.805 55 L CB 1.274 43.252 42.059 -0.135 0.000 1.193 55 L HN 0.634 nan 8.230 nan 0.000 0.426 56 R N 3.858 124.325 120.500 -0.055 0.000 2.357 56 R HA 0.674 5.016 4.340 0.004 0.000 0.296 56 R C -1.593 174.550 176.300 -0.261 0.000 1.052 56 R CA -0.497 55.519 56.100 -0.139 0.000 0.988 56 R CB 0.995 31.245 30.300 -0.083 0.000 1.025 56 R HN 0.589 nan 8.270 nan 0.000 0.469 57 V N 5.899 125.498 119.914 -0.524 0.000 2.483 57 V HA 0.324 4.446 4.120 0.004 0.000 0.297 57 V C -0.499 175.307 176.094 -0.479 0.000 1.027 57 V CA -0.812 61.140 62.300 -0.579 0.000 0.855 57 V CB 1.674 32.953 31.823 -0.907 0.000 0.995 57 V HN 0.642 nan 8.190 nan 0.000 0.424 58 V N 2.144 121.926 119.914 -0.220 0.000 2.555 58 V HA 1.034 5.157 4.120 0.004 0.000 0.302 58 V C -0.116 175.948 176.094 -0.050 0.000 1.038 58 V CA -0.007 62.227 62.300 -0.109 0.000 0.887 58 V CB 1.632 33.412 31.823 -0.071 0.000 0.991 58 V HN 1.016 nan 8.190 nan 0.000 0.434 59 T N 1.278 115.834 114.554 0.002 0.000 2.804 59 T HA 0.678 5.031 4.350 0.004 0.000 0.290 59 T C -2.239 172.473 174.700 0.019 0.000 1.099 59 T CA -1.406 60.703 62.100 0.015 0.000 1.011 59 T CB 1.544 70.450 68.868 0.063 0.000 1.291 59 T HN 0.398 nan 8.240 nan 0.000 0.523 60 P HA -0.040 nan 4.420 nan 0.000 0.216 60 P C 1.342 178.661 177.300 0.031 0.000 1.150 60 P CA 1.592 64.702 63.100 0.017 0.000 0.843 60 P CB 0.015 31.722 31.700 0.012 0.000 0.787 61 S N -3.497 112.233 115.700 0.049 0.000 2.540 61 S HA 0.265 4.738 4.470 0.004 0.000 0.222 61 S C 0.742 175.392 174.600 0.083 0.000 1.008 61 S CA -0.473 57.761 58.200 0.056 0.000 0.939 61 S CB 0.226 63.458 63.200 0.052 0.000 0.865 61 S HN -0.043 nan 8.310 nan 0.000 0.499 62 R N 0.609 121.178 120.500 0.116 0.000 2.807 62 R HA 0.653 4.996 4.340 0.004 0.000 0.276 62 R C -1.992 174.402 176.300 0.157 0.000 0.979 62 R CA -0.587 55.628 56.100 0.190 0.000 0.928 62 R CB 1.382 31.889 30.300 0.344 0.000 1.191 62 R HN 0.130 nan 8.270 nan 0.000 0.471 63 D N 2.521 123.034 120.400 0.188 0.000 2.470 63 D HA 0.241 4.884 4.640 0.004 0.000 0.233 63 D C -1.571 174.821 176.300 0.153 0.000 1.372 63 D CA -0.356 53.688 54.000 0.074 0.000 0.994 63 D CB 0.659 41.483 40.800 0.039 0.000 1.377 63 D HN 0.347 nan 8.370 nan 0.000 0.586 64 F N 1.699 121.666 119.950 0.028 0.000 2.613 64 F HA 0.741 5.271 4.527 0.004 0.000 0.314 64 F C -2.012 173.808 175.800 0.033 0.000 1.075 64 F CA -1.379 56.637 58.000 0.027 0.000 0.945 64 F CB 1.278 40.291 39.000 0.023 0.000 1.310 64 F HN 0.073 nan 8.300 nan 0.000 0.467 65 L N 2.964 124.330 121.223 0.238 0.000 2.319 65 L HA 0.860 5.202 4.340 0.004 0.000 0.281 65 L C -0.712 176.315 176.870 0.263 0.000 1.005 65 L CA -0.632 54.306 54.840 0.162 0.000 0.828 65 L CB 0.919 43.037 42.059 0.097 0.000 1.227 65 L HN 0.980 nan 8.230 nan 0.000 0.415 66 A N 5.631 128.639 122.820 0.314 0.000 2.290 66 A HA 0.777 5.100 4.320 0.004 0.000 0.310 66 A C -0.335 177.415 177.584 0.277 0.000 1.202 66 A CA -0.605 51.640 52.037 0.346 0.000 0.837 66 A CB 0.431 19.723 19.000 0.487 0.000 1.139 66 A HN 0.759 nan 8.150 nan 0.000 0.509 67 R N 3.217 123.776 120.500 0.099 0.000 2.265 67 R HA 0.460 4.803 4.340 0.004 0.000 0.328 67 R C -2.624 173.518 176.300 -0.264 0.000 0.969 67 R CA -1.523 54.543 56.100 -0.056 0.000 0.832 67 R CB 1.656 31.931 30.300 -0.040 0.000 1.139 67 R HN 0.577 nan 8.270 nan 0.000 0.457 68 P HA 0.158 nan 4.420 nan 0.000 0.278 68 P C 0.030 177.053 177.300 -0.461 0.000 1.266 68 P CA -0.477 62.105 63.100 -0.863 0.000 0.807 68 P CB 1.108 31.750 31.700 -1.763 0.000 1.094 69 T N -0.836 113.497 114.554 -0.368 0.000 2.777 69 T HA -0.024 4.329 4.350 0.004 0.000 0.266 69 T C 0.881 175.454 174.700 -0.212 0.000 1.040 69 T CA 0.976 62.944 62.100 -0.219 0.000 1.141 69 T CB -0.398 68.378 68.868 -0.154 0.000 0.868 69 T HN 0.650 nan 8.240 nan 0.000 0.444 70 C N 0.687 119.823 119.300 -0.274 0.000 2.891 70 C HA 0.781 5.244 4.460 0.004 0.000 0.342 70 C C -1.392 173.476 174.990 -0.203 0.000 1.126 70 C CA -0.821 58.090 59.018 -0.179 0.000 1.322 70 C CB 1.198 28.880 27.740 -0.096 0.000 1.763 70 C HN 0.224 nan 8.230 nan 0.000 0.491 71 V N 5.344 125.197 119.914 -0.102 0.000 2.760 71 V HA 0.930 5.053 4.120 0.004 0.000 0.309 71 V C -0.417 175.702 176.094 0.041 0.000 1.077 71 V CA 0.582 62.890 62.300 0.014 0.000 0.910 71 V CB 2.113 33.983 31.823 0.078 0.000 1.008 71 V HN 1.248 nan 8.190 nan 0.000 0.424 72 T N 2.681 117.283 114.554 0.081 0.000 2.786 72 T HA 0.339 4.692 4.350 0.004 0.000 0.316 72 T C -0.695 174.055 174.700 0.084 0.000 1.503 72 T CA 0.278 62.417 62.100 0.066 0.000 1.019 72 T CB 1.795 70.695 68.868 0.052 0.000 1.415 72 T HN 0.888 nan 8.240 nan 0.000 0.496 73 D N 1.128 121.571 120.400 0.072 0.000 2.349 73 D HA 0.164 4.807 4.640 0.004 0.000 0.214 73 D C 0.290 176.653 176.300 0.105 0.000 1.063 73 D CA -0.027 54.024 54.000 0.084 0.000 0.847 73 D CB 0.031 40.871 40.800 0.068 0.000 0.933 73 D HN 0.272 nan 8.370 nan 0.000 0.513 74 N N 0.719 119.477 118.700 0.096 0.000 2.626 74 N HA 0.239 4.982 4.740 0.004 0.000 0.249 74 N C -2.128 173.439 175.510 0.096 0.000 1.021 74 N CA -2.026 51.078 53.050 0.089 0.000 0.886 74 N CB 2.033 40.554 38.487 0.057 0.000 1.149 74 N HN -0.258 nan 8.380 nan 0.000 0.517 75 P HA -0.088 nan 4.420 nan 0.000 0.220 75 P C 0.786 178.118 177.300 0.052 0.000 1.144 75 P CA 0.946 64.109 63.100 0.104 0.000 0.800 75 P CB 0.368 32.128 31.700 0.100 0.000 0.772 76 A N -0.328 122.514 122.820 0.037 0.000 2.066 76 A HA -0.175 4.147 4.320 0.004 0.000 0.218 76 A C 2.061 179.655 177.584 0.017 0.000 1.157 76 A CA 1.272 53.319 52.037 0.017 0.000 0.670 76 A CB -0.898 18.108 19.000 0.010 0.000 0.804 76 A HN 0.189 nan 8.150 nan 0.000 0.453 77 E N -0.408 119.807 120.200 0.026 0.000 2.208 77 E HA -0.076 4.277 4.350 0.004 0.000 0.193 77 E C 1.830 178.439 176.600 0.016 0.000 0.988 77 E CA 0.982 57.393 56.400 0.019 0.000 0.828 77 E CB -0.090 29.624 29.700 0.022 0.000 0.763 77 E HN 0.441 nan 8.360 nan 0.000 0.478 78 V N 0.274 120.205 119.914 0.028 0.000 2.323 78 V HA -0.039 4.083 4.120 0.004 0.000 0.244 78 V C 1.259 177.359 176.094 0.010 0.000 1.041 78 V CA 1.199 63.514 62.300 0.024 0.000 1.025 78 V CB -1.031 30.822 31.823 0.051 0.000 0.656 78 V HN 0.510 nan 8.190 nan 0.000 0.451 79 G N 0.500 109.305 108.800 0.007 0.000 2.760 79 G HA2 -0.187 3.775 3.960 0.004 0.000 0.246 79 G HA3 -0.187 3.775 3.960 0.004 0.000 0.246 79 G C 0.021 174.914 174.900 -0.012 0.000 1.359 79 G CA -0.300 44.796 45.100 -0.006 0.000 0.861 79 G HN 0.888 nan 8.290 nan 0.000 0.541 80 T N -1.991 112.549 114.554 -0.024 0.000 2.926 80 T HA 0.650 5.002 4.350 0.004 0.000 0.307 80 T C 0.835 175.511 174.700 -0.040 0.000 1.059 80 T CA 0.621 62.699 62.100 -0.037 0.000 1.122 80 T CB 1.315 70.155 68.868 -0.047 0.000 0.972 80 T HN 2.251 nan 8.240 nan 0.000 0.545 81 V N -0.638 119.242 119.914 -0.055 0.000 3.167 81 V HA 0.535 4.658 4.120 0.004 0.000 0.310 81 V C 0.092 176.099 176.094 -0.145 0.000 1.207 81 V CA -0.891 61.371 62.300 -0.062 0.000 1.059 81 V CB 1.932 33.749 31.823 -0.010 0.000 1.079 81 V HN 0.794 nan 8.190 nan 0.000 0.446 82 D N -0.775 119.503 120.400 -0.203 0.000 2.183 82 D HA 0.124 4.766 4.640 0.004 0.000 0.205 82 D C -0.478 175.340 176.300 -0.803 0.000 0.962 82 D CA 1.923 55.616 54.000 -0.512 0.000 0.849 82 D CB 0.242 40.709 40.800 -0.554 0.000 0.978 82 D HN 0.656 nan 8.370 nan 0.000 0.488 83 Y N -0.157 120.106 120.300 -0.062 0.000 2.386 83 Y HA 0.444 4.997 4.550 0.004 0.000 0.334 83 Y C -0.263 175.631 175.900 -0.010 0.000 1.002 83 Y CA -0.778 57.277 58.100 -0.075 0.000 1.068 83 Y CB 1.925 40.352 38.460 -0.057 0.000 1.203 83 Y HN -0.321 nan 8.280 nan 0.000 0.443 84 I N 4.654 125.304 120.570 0.133 0.000 2.339 84 I HA 0.252 4.425 4.170 0.004 0.000 0.290 84 I C -1.108 175.142 176.117 0.221 0.000 0.994 84 I CA -0.797 60.604 61.300 0.168 0.000 1.191 84 I CB 1.131 39.204 38.000 0.122 0.000 1.343 84 I HN 0.345 nan 8.210 nan 0.000 0.458 85 L N 7.284 128.662 121.223 0.259 0.000 2.261 85 L HA 0.296 4.638 4.340 0.004 0.000 0.289 85 L C -0.584 176.486 176.870 0.334 0.000 1.059 85 L CA 0.051 55.057 54.840 0.277 0.000 0.816 85 L CB 0.302 42.517 42.059 0.261 0.000 1.191 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 F N 4.029 124.093 119.950 0.191 0.000 2.371 86 F HA 0.320 4.849 4.527 0.004 0.000 0.363 86 F C 0.310 176.237 175.800 0.211 0.000 1.122 86 F CA -0.230 57.918 58.000 0.248 0.000 1.129 86 F CB 0.591 39.699 39.000 0.179 0.000 1.173 86 F HN 0.465 nan 8.300 nan 0.000 0.489 87 C N 3.754 122.997 119.300 -0.095 0.000 3.101 87 C HA 0.222 4.685 4.460 0.004 0.000 0.253 87 C C 0.527 175.391 174.990 -0.209 0.000 1.754 87 C CA -0.396 58.582 59.018 -0.067 0.000 1.756 87 C CB -0.894 26.858 27.740 0.020 0.000 3.227 87 C HN 0.837 nan 8.230 nan 0.000 0.483 88 T N 1.022 115.328 114.554 -0.413 0.000 2.867 88 T HA 0.331 4.684 4.350 0.004 0.000 0.282 88 T C 0.857 175.441 174.700 -0.192 0.000 1.000 88 T CA -0.231 61.649 62.100 -0.367 0.000 1.042 88 T CB 0.691 69.252 68.868 -0.512 0.000 0.973 88 T HN 0.630 nan 8.240 nan 0.000 0.465 89 K N 2.525 122.831 120.400 -0.156 0.000 2.374 89 K HA 0.249 4.571 4.320 0.004 0.000 0.196 89 K C 0.369 176.910 176.600 -0.099 0.000 1.023 89 K CA -0.101 56.147 56.287 -0.066 0.000 1.103 89 K CB 0.469 32.943 32.500 -0.044 0.000 0.848 89 K HN 0.349 nan 8.250 nan 0.000 0.528 90 D N 0.517 120.759 120.400 -0.264 0.000 2.213 90 D HA -0.011 4.632 4.640 0.004 0.000 0.205 90 D C -0.219 175.888 176.300 -0.322 0.000 0.961 90 D CA 0.842 54.606 54.000 -0.393 0.000 0.853 90 D CB 0.118 40.529 40.800 -0.648 0.000 0.967 90 D HN 0.182 nan 8.370 nan 0.000 0.496 91 Y N 1.468 121.839 120.300 0.118 0.000 2.387 91 Y HA 0.231 4.784 4.550 0.004 0.000 0.330 91 Y C 0.747 176.753 175.900 0.176 0.000 1.133 91 Y CA -1.988 56.209 58.100 0.163 0.000 1.152 91 Y CB 0.467 39.069 38.460 0.237 0.000 1.215 91 Y HN -0.180 nan 8.280 nan 0.000 0.466 95 R N 0.937 121.468 120.500 0.052 0.000 2.075 95 R HA -0.010 4.333 4.340 0.004 0.000 0.232 95 R C 2.083 178.351 176.300 -0.054 0.000 1.126 95 R CA 2.020 58.114 56.100 -0.011 0.000 0.963 95 R CB -0.572 29.750 30.300 0.036 0.000 0.858 95 R HN 0.224 nan 8.270 nan 0.000 0.435 96 G N 0.158 109.046 108.800 0.146 0.000 2.440 96 G HA2 -0.232 3.730 3.960 0.004 0.000 0.218 96 G HA3 -0.232 3.730 3.960 0.004 0.000 0.218 96 G C 1.382 176.313 174.900 0.052 0.000 1.154 96 G CA 1.023 46.309 45.100 0.309 0.000 0.767 96 G HN 0.235 nan 8.290 nan 0.000 0.552 97 V N 1.521 121.417 119.914 -0.030 0.000 2.307 97 V HA -0.108 4.015 4.120 0.004 0.000 0.245 97 V C 3.346 179.363 176.094 -0.128 0.000 1.045 97 V CA 1.964 64.200 62.300 -0.106 0.000 1.024 97 V CB -0.940 30.850 31.823 -0.055 0.000 0.651 97 V HN 0.482 nan 8.190 nan 0.000 0.449 98 A N -0.110 122.634 122.820 -0.128 0.000 1.917 98 A HA -0.257 4.065 4.320 0.004 0.000 0.219 98 A C 2.161 179.664 177.584 -0.135 0.000 1.182 98 A CA 2.007 53.964 52.037 -0.134 0.000 0.633 98 A CB -0.425 18.498 19.000 -0.129 0.000 0.819 98 A HN 0.621 nan 8.150 nan 0.000 0.448 99 E N -0.171 119.928 120.200 -0.168 0.000 2.152 99 E HA -0.105 4.248 4.350 0.004 0.000 0.192 99 E C 1.954 178.427 176.600 -0.211 0.000 0.983 99 E CA 1.351 57.651 56.400 -0.165 0.000 0.818 99 E CB -0.365 29.229 29.700 -0.176 0.000 0.758 99 E HN 0.954 nan 8.360 nan 0.000 0.467 100 I N -1.985 118.395 120.570 -0.318 0.000 3.419 100 I HA 0.083 4.256 4.170 0.004 0.000 0.286 100 I C 2.161 178.185 176.117 -0.155 0.000 1.268 100 I CA 0.049 61.163 61.300 -0.310 0.000 1.414 100 I CB -0.012 37.755 38.000 -0.389 0.000 1.074 100 I HN -0.177 nan 8.210 nan 0.000 0.457 101 R N 1.598 122.021 120.500 -0.129 0.000 2.119 101 R HA -0.048 4.295 4.340 0.004 0.000 0.246 101 R C -1.036 175.223 176.300 -0.069 0.000 1.146 101 R CA 1.204 57.248 56.100 -0.093 0.000 0.962 101 R CB -1.965 28.283 30.300 -0.087 0.000 0.863 101 R HN 0.413 nan 8.270 nan 0.000 0.442 105 G N 2.813 111.567 108.800 -0.077 0.000 3.217 105 G HA2 0.330 4.293 3.960 0.004 0.000 0.213 105 G HA3 0.330 4.293 3.960 0.004 0.000 0.213 105 G C 0.343 175.198 174.900 -0.074 0.000 1.294 105 G CA 0.122 45.182 45.100 -0.067 0.000 0.987 105 G HN 0.637 nan 8.290 nan 0.000 0.584 106 Q N -0.510 119.251 119.800 -0.065 0.000 2.030 106 Q HA -0.136 4.207 4.340 0.004 0.000 0.204 106 Q C 1.464 177.417 176.000 -0.078 0.000 0.986 106 Q CA 2.103 57.870 55.803 -0.059 0.000 0.843 106 Q CB -0.201 28.511 28.738 -0.045 0.000 0.904 106 Q HN 0.454 nan 8.270 nan 0.000 0.420 107 N N 0.235 118.873 118.700 -0.104 0.000 2.398 107 N HA 0.019 4.761 4.740 0.004 0.000 0.188 107 N C -0.351 175.025 175.510 -0.224 0.000 1.122 107 N CA 0.549 53.515 53.050 -0.140 0.000 0.866 107 N CB 0.226 38.625 38.487 -0.146 0.000 0.970 107 N HN 0.198 nan 8.380 nan 0.000 0.462 108 T N 2.202 116.630 114.554 -0.209 0.000 2.888 108 T HA 0.119 4.471 4.350 0.004 0.000 0.301 108 T C 0.452 174.962 174.700 -0.316 0.000 1.001 108 T CA 0.189 62.132 62.100 -0.263 0.000 1.147 108 T CB 0.902 69.664 68.868 -0.176 0.000 0.931 108 T HN -0.112 nan 8.240 nan 0.000 0.541 109 K N 3.191 123.333 120.400 -0.430 0.000 2.345 109 K HA 0.537 4.860 4.320 0.004 0.000 0.255 109 K C -0.556 175.849 176.600 -0.326 0.000 0.934 109 K CA -0.554 55.385 56.287 -0.580 0.000 0.801 109 K CB 2.381 34.177 32.500 -1.173 0.000 1.137 109 K HN 0.515 nan 8.250 nan 0.000 0.424 110 I N 2.994 123.410 120.570 -0.256 0.000 2.404 110 I HA 0.356 4.528 4.170 0.004 0.000 0.293 110 I C -0.212 175.924 176.117 0.031 0.000 0.992 110 I CA -0.823 60.438 61.300 -0.066 0.000 1.149 110 I CB 1.389 39.344 38.000 -0.076 0.000 1.315 110 I HN 0.238 nan 8.210 nan 0.000 0.446 111 L N 8.279 129.590 121.223 0.146 0.000 2.324 111 L HA 0.444 4.786 4.340 0.004 0.000 0.274 111 L C -2.434 174.569 176.870 0.222 0.000 1.012 111 L CA -1.699 53.273 54.840 0.221 0.000 0.859 111 L CB 1.715 43.921 42.059 0.245 0.000 1.224 111 L HN 0.255 nan 8.230 nan 0.000 0.429 112 P HA 0.170 nan 4.420 nan 0.000 0.282 112 P C 0.200 177.590 177.300 0.150 0.000 1.262 112 P CA -0.137 63.113 63.100 0.249 0.000 0.773 112 P CB 0.883 32.680 31.700 0.162 0.000 0.879 113 L N 2.099 123.403 121.223 0.135 0.000 2.667 113 L HA 0.162 4.504 4.340 0.004 0.000 0.232 113 L C 0.200 177.085 176.870 0.026 0.000 1.138 113 L CA -0.275 54.567 54.840 0.004 0.000 0.921 113 L CB -0.286 41.729 42.059 -0.073 0.000 1.180 113 L HN 0.247 nan 8.230 nan 0.000 0.487 114 L N -0.257 121.020 121.223 0.091 0.000 2.464 114 L HA 0.159 4.502 4.340 0.004 0.000 0.264 114 L C 0.675 177.574 176.870 0.048 0.000 1.199 114 L CA 0.178 55.066 54.840 0.081 0.000 0.818 114 L CB -0.266 41.880 42.059 0.145 0.000 1.102 114 L HN 0.034 nan 8.230 nan 0.000 0.473 115 N N 0.800 119.526 118.700 0.043 0.000 2.482 115 N HA 0.607 5.349 4.740 0.004 0.000 0.260 115 N C 0.176 175.750 175.510 0.107 0.000 1.236 115 N CA 0.650 53.737 53.050 0.062 0.000 0.938 115 N CB 1.357 39.875 38.487 0.050 0.000 1.128 115 N HN 0.820 nan 8.380 nan 0.000 0.448 116 G N -1.455 107.455 108.800 0.182 0.000 2.317 116 G HA2 0.255 4.218 3.960 0.004 0.000 0.445 116 G HA3 0.255 4.218 3.960 0.004 0.000 0.445 116 G C 0.129 174.855 174.900 -0.289 0.000 1.486 116 G CA -0.101 45.016 45.100 0.029 0.000 0.991 116 G HN 0.555 nan 8.290 nan 0.000 0.660 117 A N -0.207 122.028 122.820 -0.975 0.000 2.016 117 A HA 0.371 4.693 4.320 0.004 0.000 0.217 117 A C 1.357 178.710 177.584 -0.386 0.000 1.162 117 A CA 2.307 53.764 52.037 -0.967 0.000 0.662 117 A CB -0.072 17.977 19.000 -1.585 0.000 0.812 117 A HN 1.522 nan 8.150 nan 0.000 0.450 118 D N -1.632 118.555 120.400 -0.355 0.000 2.822 118 D HA 0.098 4.740 4.640 0.004 0.000 0.327 118 D C 0.633 176.882 176.300 -0.084 0.000 1.577 118 D CA -0.357 53.557 54.000 -0.144 0.000 0.785 118 D CB -0.772 39.951 40.800 -0.129 0.000 1.199 118 D HN 0.179 nan 8.370 nan 0.000 0.443 119 I N 1.291 121.820 120.570 -0.069 0.000 2.226 119 I HA -0.177 3.996 4.170 0.004 0.000 0.245 119 I C 2.563 178.670 176.117 -0.015 0.000 1.100 119 I CA 1.435 62.722 61.300 -0.022 0.000 1.374 119 I CB -1.298 36.716 38.000 0.024 0.000 1.057 119 I HN 0.217 nan 8.210 nan 0.000 0.413 120 A N 0.585 123.410 122.820 0.008 0.000 1.902 120 A HA -0.202 4.121 4.320 0.004 0.000 0.217 120 A C 2.205 179.796 177.584 0.011 0.000 1.181 120 A CA 1.603 53.655 52.037 0.025 0.000 0.623 120 A CB -0.545 18.499 19.000 0.073 0.000 0.818 120 A HN 0.357 nan 8.150 nan 0.000 0.443 121 E N 0.281 120.490 120.200 0.014 0.000 2.058 121 E HA -0.102 4.250 4.350 0.004 0.000 0.194 121 E C 1.308 177.888 176.600 -0.035 0.000 0.997 121 E CA 0.788 57.189 56.400 0.001 0.000 0.801 121 E CB -0.201 29.507 29.700 0.013 0.000 0.746 121 E HN 0.572 nan 8.360 nan 0.000 0.450 125 T N -0.038 114.404 114.554 -0.186 0.000 2.708 125 T HA -0.115 4.238 4.350 0.004 0.000 0.266 125 T C 0.911 175.371 174.700 -0.399 0.000 1.037 125 T CA 1.601 63.470 62.100 -0.385 0.000 1.146 125 T CB -0.144 68.339 68.868 -0.642 0.000 0.865 125 T HN 0.230 nan 8.240 nan 0.000 0.435 126 Y N -0.047 120.231 120.300 -0.036 0.000 2.467 126 Y HA 0.504 5.057 4.550 0.004 0.000 0.250 126 Y C 0.445 176.319 175.900 -0.042 0.000 1.155 126 Y CA -0.492 57.586 58.100 -0.037 0.000 1.249 126 Y CB 0.133 38.568 38.460 -0.041 0.000 1.146 126 Y HN 0.072 nan 8.280 nan 0.000 0.524 127 L N 0.851 122.112 121.223 0.064 0.000 2.333 127 L HA 0.523 4.865 4.340 0.004 0.000 0.269 127 L C -2.407 174.465 176.870 0.004 0.000 1.010 127 L CA -2.370 52.482 54.840 0.020 0.000 0.818 127 L CB 1.510 43.562 42.059 -0.013 0.000 1.306 127 L HN -0.223 nan 8.230 nan 0.000 0.430 128 P HA 0.006 nan 4.420 nan 0.000 0.266 128 P C -0.482 176.829 177.300 0.019 0.000 1.193 128 P CA 0.003 63.108 63.100 0.008 0.000 0.770 128 P CB 0.509 32.212 31.700 0.005 0.000 0.836 129 D N -0.213 120.207 120.400 0.034 0.000 2.218 129 D HA -0.123 4.520 4.640 0.004 0.000 0.204 129 D C 1.649 178.012 176.300 0.105 0.000 0.976 129 D CA 1.386 55.423 54.000 0.062 0.000 0.853 129 D CB -0.455 40.386 40.800 0.068 0.000 0.939 129 D HN 0.335 nan 8.370 nan 0.000 0.481 130 T N -0.624 113.986 114.554 0.092 0.000 2.985 130 T HA -0.030 4.322 4.350 0.004 0.000 0.266 130 T C 1.840 176.590 174.700 0.084 0.000 1.076 130 T CA 0.316 62.495 62.100 0.133 0.000 1.135 130 T CB 0.032 68.957 68.868 0.094 0.000 0.890 130 T HN -0.029 nan 8.240 nan 0.000 0.480 131 V N 0.791 120.704 119.914 -0.002 0.000 2.591 131 V HA 0.095 4.218 4.120 0.004 0.000 0.249 131 V C 0.866 176.860 176.094 -0.167 0.000 1.053 131 V CA 0.730 62.961 62.300 -0.114 0.000 1.068 131 V CB 0.138 31.908 31.823 -0.088 0.000 0.689 131 V HN 0.176 nan 8.190 nan 0.000 0.462 132 V N 0.899 120.796 119.914 -0.028 0.000 2.350 132 V HA 0.303 4.425 4.120 0.004 0.000 0.276 132 V C -0.314 175.921 176.094 0.236 0.000 1.028 132 V CA -0.908 61.404 62.300 0.021 0.000 0.860 132 V CB 0.957 32.788 31.823 0.014 0.000 0.990 132 V HN 0.361 nan 8.190 nan 0.000 0.453 133 W N 3.306 124.673 121.300 0.111 0.000 2.367 133 W HA 0.597 5.260 4.660 0.004 0.000 0.369 133 W C 0.260 176.853 176.519 0.123 0.000 1.276 133 W CA -1.515 55.918 57.345 0.147 0.000 1.415 133 W CB 0.762 30.370 29.460 0.248 0.000 1.306 133 W HN 0.338 nan 8.180 nan 0.000 0.669 134 K N 0.526 121.139 120.400 0.356 0.000 2.203 134 K HA 0.770 5.092 4.320 0.004 0.000 0.251 134 K C -0.010 176.722 176.600 0.219 0.000 0.944 134 K CA -0.642 55.771 56.287 0.211 0.000 0.829 134 K CB 1.906 34.484 32.500 0.130 0.000 1.125 134 K HN 0.570 nan 8.250 nan 0.000 0.430 135 G N 0.347 109.227 108.800 0.134 0.000 2.704 135 G HA2 0.606 4.568 3.960 0.004 0.000 0.293 135 G HA3 0.606 4.568 3.960 0.004 0.000 0.293 135 G C -1.299 173.588 174.900 -0.021 0.000 1.421 135 G CA -0.655 44.485 45.100 0.067 0.000 0.870 135 G HN 0.826 nan 8.290 nan 0.000 0.492 136 C N -0.621 118.642 119.300 -0.062 0.000 3.170 136 C HA 0.887 5.350 4.460 0.004 0.000 0.319 136 C C -0.374 174.563 174.990 -0.088 0.000 1.260 136 C CA -0.528 58.437 59.018 -0.089 0.000 1.374 136 C CB 0.958 28.658 27.740 -0.066 0.000 1.739 136 C HN 1.638 nan 8.230 nan 0.000 0.479 137 V N -0.233 119.599 119.914 -0.137 0.000 2.769 137 V HA 0.761 4.884 4.120 0.004 0.000 0.312 137 V C -1.498 174.552 176.094 -0.072 0.000 1.061 137 V CA -0.665 61.627 62.300 -0.013 0.000 0.931 137 V CB 1.693 33.545 31.823 0.048 0.000 1.010 137 V HN 0.936 nan 8.190 nan 0.000 0.433 138 Y N 4.476 124.865 120.300 0.149 0.000 2.345 138 Y HA 0.830 5.382 4.550 0.004 0.000 0.331 138 Y C -0.097 175.862 175.900 0.099 0.000 0.959 138 Y CA -0.515 57.651 58.100 0.108 0.000 1.204 138 Y CB 1.684 40.210 38.460 0.110 0.000 1.135 138 Y HN 0.803 nan 8.280 nan 0.000 0.477 139 I N 1.432 122.092 120.570 0.150 0.000 2.752 139 I HA 0.244 4.417 4.170 0.004 0.000 0.290 139 I C -1.167 174.945 176.117 -0.007 0.000 1.507 139 I CA -0.210 61.120 61.300 0.051 0.000 1.038 139 I CB 1.817 39.835 38.000 0.029 0.000 1.390 139 I HN 0.350 nan 8.210 nan 0.000 0.435 140 S N 6.178 121.846 115.700 -0.053 0.000 2.790 140 S HA 0.736 5.208 4.470 0.004 0.000 0.202 140 S C -0.341 174.205 174.600 -0.091 0.000 1.383 140 S CA -0.410 57.758 58.200 -0.053 0.000 1.026 140 S CB 0.609 63.788 63.200 -0.036 0.000 1.253 140 S HN 0.619 nan 8.310 nan 0.000 0.489 141 A N 3.105 125.870 122.820 -0.091 0.000 2.449 141 A HA 0.907 5.230 4.320 0.004 0.000 0.302 141 A C -0.317 177.220 177.584 -0.078 0.000 1.048 141 A CA -1.105 50.867 52.037 -0.107 0.000 0.708 141 A CB 1.481 20.391 19.000 -0.150 0.000 1.274 141 A HN 0.737 nan 8.150 nan 0.000 0.410 142 R N 1.119 121.570 120.500 -0.081 0.000 2.668 142 R HA 0.562 4.904 4.340 0.004 0.000 0.272 142 R C -1.054 175.185 176.300 -0.101 0.000 1.019 142 R CA -0.835 55.215 56.100 -0.084 0.000 0.894 142 R CB 1.492 31.748 30.300 -0.075 0.000 1.228 142 R HN 0.583 nan 8.270 nan 0.000 0.460 143 K N 1.839 122.159 120.400 -0.133 0.000 2.338 143 K HA 0.083 4.405 4.320 0.004 0.000 0.290 143 K C 0.056 176.567 176.600 -0.149 0.000 1.069 143 K CA 0.133 56.312 56.287 -0.180 0.000 0.941 143 K CB 0.762 33.069 32.500 -0.321 0.000 1.023 143 K HN 0.809 nan 8.250 nan 0.000 0.477 144 S N 2.445 118.078 115.700 -0.112 0.000 2.524 144 S HA 0.320 4.792 4.470 0.004 0.000 0.215 144 S C 0.160 174.716 174.600 -0.074 0.000 0.986 144 S CA -0.113 58.035 58.200 -0.085 0.000 0.911 144 S CB 0.539 63.700 63.200 -0.066 0.000 0.805 144 S HN 0.600 nan 8.310 nan 0.000 0.501 145 A N 0.999 123.773 122.820 -0.076 0.000 2.608 145 A HA 0.711 5.033 4.320 0.004 0.000 0.292 145 A C -3.361 174.211 177.584 -0.020 0.000 1.066 145 A CA -1.532 50.477 52.037 -0.046 0.000 0.676 145 A CB 0.061 19.046 19.000 -0.025 0.000 1.277 145 A HN 0.082 nan 8.150 nan 0.000 0.413 146 P HA 0.286 nan 4.420 nan 0.000 0.260 146 P C 1.023 178.423 177.300 0.167 0.000 1.185 146 P CA 2.482 65.654 63.100 0.119 0.000 0.763 146 P CB 0.427 32.170 31.700 0.071 0.000 0.776 147 G N 1.869 110.890 108.800 0.368 0.000 2.148 147 G HA2 -0.230 3.732 3.960 0.004 0.000 0.254 147 G HA3 -0.230 3.732 3.960 0.004 0.000 0.254 147 G C -0.394 174.560 174.900 0.091 0.000 0.981 147 G CA -0.018 45.162 45.100 0.133 0.000 0.670 147 G HN 0.590 nan 8.290 nan 0.000 0.528 148 L N 0.857 122.141 121.223 0.101 0.000 2.438 148 L HA 0.778 5.120 4.340 0.004 0.000 0.270 148 L C -0.718 176.131 176.870 -0.035 0.000 0.972 148 L CA -1.246 53.593 54.840 -0.003 0.000 0.831 148 L CB 1.383 43.428 42.059 -0.025 0.000 1.273 148 L HN 0.014 nan 8.230 nan 0.000 0.405 149 I N 3.556 124.083 120.570 -0.073 0.000 2.412 149 I HA 0.502 4.674 4.170 0.004 0.000 0.296 149 I C 0.000 176.062 176.117 -0.091 0.000 0.987 149 I CA -0.314 60.936 61.300 -0.084 0.000 1.180 149 I CB 1.597 39.550 38.000 -0.077 0.000 1.340 149 I HN 0.572 nan 8.210 nan 0.000 0.455 150 T N 6.736 121.242 114.554 -0.080 0.000 2.792 150 T HA 0.610 4.962 4.350 0.004 0.000 0.280 150 T C -0.268 174.384 174.700 -0.080 0.000 0.990 150 T CA -0.454 61.601 62.100 -0.074 0.000 0.960 150 T CB 1.539 70.369 68.868 -0.063 0.000 0.939 150 T HN 0.115 nan 8.240 nan 0.000 0.439 151 L N 3.385 124.559 121.223 -0.082 0.000 2.295 151 L HA 0.390 4.732 4.340 0.004 0.000 0.285 151 L C 1.529 178.356 176.870 -0.071 0.000 1.035 151 L CA -0.157 54.620 54.840 -0.106 0.000 0.806 151 L CB 1.211 43.174 42.059 -0.160 0.000 1.214 151 L HN 0.779 nan 8.230 nan 0.000 0.426 152 E N 2.172 122.333 120.200 -0.065 0.000 2.478 152 E HA 0.370 4.722 4.350 0.004 0.000 0.194 152 E C 0.095 176.674 176.600 -0.035 0.000 1.045 152 E CA 0.241 56.616 56.400 -0.042 0.000 0.868 152 E CB 0.516 30.195 29.700 -0.035 0.000 0.885 152 E HN 0.513 nan 8.360 nan 0.000 0.505 153 A N 0.525 123.316 122.820 -0.048 0.000 2.549 153 A HA 0.243 4.565 4.320 0.004 0.000 0.297 153 A C -0.346 177.206 177.584 -0.053 0.000 1.061 153 A CA -0.658 51.359 52.037 -0.034 0.000 0.690 153 A CB 1.595 20.583 19.000 -0.020 0.000 1.287 153 A HN -0.000 nan 8.150 nan 0.000 0.402 154 D N 0.557 120.943 120.400 -0.024 0.000 2.178 154 D HA -0.072 4.571 4.640 0.004 0.000 0.202 154 D C 0.784 177.066 176.300 -0.030 0.000 0.974 154 D CA 1.050 55.039 54.000 -0.017 0.000 0.841 154 D CB 0.117 40.934 40.800 0.029 0.000 0.953 154 D HN 0.705 nan 8.370 nan 0.000 0.478 155 R N 1.593 122.089 120.500 -0.007 0.000 2.623 155 R HA 0.200 4.542 4.340 0.004 0.000 0.271 155 R C -0.125 176.184 176.300 0.014 0.000 1.043 155 R CA -0.032 56.081 56.100 0.022 0.000 1.083 155 R CB 0.338 30.659 30.300 0.035 0.000 0.974 155 R HN -0.137 nan 8.270 nan 0.000 0.436 156 E N 2.607 122.855 120.200 0.079 0.000 2.392 156 E HA 0.508 4.860 4.350 0.004 0.000 0.279 156 E C -1.599 175.148 176.600 0.244 0.000 0.964 156 E CA -0.944 55.550 56.400 0.156 0.000 0.777 156 E CB 1.397 31.163 29.700 0.111 0.000 1.249 156 E HN 0.524 nan 8.360 nan 0.000 0.449 157 L N 1.927 123.329 121.223 0.298 0.000 2.431 157 L HA 0.671 5.014 4.340 0.004 0.000 0.266 157 L C -1.393 175.625 176.870 0.247 0.000 0.978 157 L CA -0.948 54.010 54.840 0.197 0.000 0.822 157 L CB 1.886 43.997 42.059 0.086 0.000 1.310 157 L HN 0.704 nan 8.230 nan 0.000 0.409 158 F N 2.766 122.665 119.950 -0.084 0.000 2.553 158 F HA 0.558 5.087 4.527 0.005 0.000 0.335 158 F C -1.354 174.353 175.800 -0.155 0.000 1.148 158 F CA -0.432 57.515 58.000 -0.089 0.000 0.963 158 F CB 1.012 39.894 39.000 -0.196 0.000 1.217 158 F HN 0.232 nan 8.300 nan 0.000 0.441 159 Y N 6.641 127.040 120.300 0.165 0.000 2.409 159 Y HA 0.646 5.199 4.550 0.004 0.000 0.339 159 Y C -0.518 175.480 175.900 0.164 0.000 1.033 159 Y CA -0.993 57.179 58.100 0.121 0.000 1.094 159 Y CB 1.706 40.081 38.460 -0.141 0.000 1.210 159 Y HN 0.550 nan 8.280 nan 0.000 0.456 160 F N -0.740 119.311 119.950 0.168 0.000 2.741 160 F HA 0.978 5.507 4.527 0.004 0.000 0.313 160 F C -0.629 175.183 175.800 0.020 0.000 1.153 160 F CA -1.131 56.937 58.000 0.113 0.000 0.931 160 F CB 1.697 40.850 39.000 0.256 0.000 1.335 160 F HN 0.709 nan 8.300 nan 0.000 0.460 161 G N 0.065 108.767 108.800 -0.163 0.000 2.361 161 G HA2 0.412 4.374 3.960 0.004 0.000 0.299 161 G HA3 0.412 4.374 3.960 0.004 0.000 0.299 161 G C -0.359 174.328 174.900 -0.354 0.000 1.544 161 G CA -0.284 44.517 45.100 -0.497 0.000 0.860 161 G HN 1.417 nan 8.290 nan 0.000 0.610 162 S N -0.853 114.471 115.700 -0.627 0.000 2.436 162 S HA 0.348 4.821 4.470 0.004 0.000 0.228 162 S C 2.125 176.676 174.600 -0.081 0.000 1.014 162 S CA 1.618 59.577 58.200 -0.402 0.000 0.950 162 S CB 0.099 63.067 63.200 -0.387 0.000 0.784 162 S HN 2.828 nan 8.310 nan 0.000 0.504 163 G N 1.058 109.799 108.800 -0.098 0.000 2.299 163 G HA2 -0.240 3.723 3.960 0.004 0.000 0.237 163 G HA3 -0.240 3.723 3.960 0.004 0.000 0.237 163 G C 0.079 174.969 174.900 -0.016 0.000 1.027 163 G CA 0.096 45.184 45.100 -0.020 0.000 0.619 163 G HN 0.538 nan 8.290 nan 0.000 0.513 164 L N 1.464 122.670 121.223 -0.029 0.000 2.492 164 L HA 0.247 4.590 4.340 0.004 0.000 0.280 164 L C -0.354 176.501 176.870 -0.024 0.000 1.240 164 L CA -0.799 54.033 54.840 -0.012 0.000 0.831 164 L CB 0.315 42.373 42.059 -0.003 0.000 1.100 164 L HN 0.018 nan 8.230 nan 0.000 0.505 165 P HA -0.033 nan 4.420 nan 0.000 0.225 165 P C -0.230 177.060 177.300 -0.017 0.000 1.156 165 P CA 0.870 63.965 63.100 -0.008 0.000 0.787 165 P CB 0.329 32.030 31.700 0.002 0.000 0.802 166 E N -0.225 119.963 120.200 -0.019 0.000 2.234 166 E HA 0.165 4.517 4.350 0.004 0.000 0.266 166 E C -0.497 176.080 176.600 -0.038 0.000 0.877 166 E CA -0.711 55.676 56.400 -0.022 0.000 0.758 166 E CB 0.960 30.657 29.700 -0.005 0.000 1.170 166 E HN -0.000 nan 8.360 nan 0.000 0.415 167 Q N 1.863 121.630 119.800 -0.056 0.000 2.330 167 Q HA 0.130 4.473 4.340 0.004 0.000 0.279 167 Q C 0.228 176.210 176.000 -0.031 0.000 1.024 167 Q CA 0.070 55.822 55.803 -0.086 0.000 0.900 167 Q CB 0.320 28.994 28.738 -0.106 0.000 1.221 167 Q HN 0.676 nan 8.270 nan 0.000 0.396 168 T N -1.394 113.148 114.554 -0.021 0.000 2.824 168 T HA 0.099 4.451 4.350 0.004 0.000 0.277 168 T C 0.581 175.347 174.700 0.110 0.000 0.975 168 T CA -0.678 61.463 62.100 0.069 0.000 0.966 168 T CB 0.793 69.748 68.868 0.146 0.000 1.054 168 T HN 0.392 nan 8.240 nan 0.000 0.533 169 D N 0.385 120.866 120.400 0.136 0.000 2.117 169 D HA -0.077 4.565 4.640 0.004 0.000 0.197 169 D C 1.662 178.100 176.300 0.230 0.000 0.987 169 D CA 1.193 55.281 54.000 0.146 0.000 0.829 169 D CB -0.336 40.536 40.800 0.120 0.000 0.961 169 D HN 0.594 nan 8.370 nan 0.000 0.460 170 D N 0.529 121.127 120.400 0.329 0.000 2.178 170 D HA -0.105 4.538 4.640 0.004 0.000 0.201 170 D C 1.940 178.680 176.300 0.732 0.000 0.980 170 D CA 0.668 54.986 54.000 0.530 0.000 0.842 170 D CB -0.077 41.055 40.800 0.554 0.000 0.948 170 D HN 0.362 nan 8.370 nan 0.000 0.472 171 E N -0.119 120.381 120.200 0.501 0.000 2.028 171 E HA -0.096 4.257 4.350 0.004 0.000 0.190 171 E C 2.255 179.016 176.600 0.268 0.000 0.984 171 E CA 0.520 57.065 56.400 0.242 0.000 0.800 171 E CB 0.184 29.760 29.700 -0.207 0.000 0.758 171 E HN 0.026 nan 8.360 nan 0.000 0.448 172 V N 1.297 121.303 119.914 0.154 0.000 2.332 172 V HA -0.301 3.821 4.120 0.004 0.000 0.248 172 V C 2.451 178.627 176.094 0.138 0.000 1.055 172 V CA 2.054 64.422 62.300 0.113 0.000 1.038 172 V CB -0.544 31.322 31.823 0.072 0.000 0.651 172 V HN 0.235 nan 8.190 nan 0.000 0.450 173 R N -0.429 120.180 120.500 0.182 0.000 2.083 173 R HA -0.208 4.135 4.340 0.004 0.000 0.237 173 R C 2.289 178.645 176.300 0.093 0.000 1.137 173 R CA 2.012 58.212 56.100 0.167 0.000 0.951 173 R CB -0.404 30.047 30.300 0.251 0.000 0.851 173 R HN 0.433 nan 8.270 nan 0.000 0.434 174 L N 0.523 121.797 121.223 0.084 0.000 2.083 174 L HA -0.051 4.292 4.340 0.004 0.000 0.209 174 L C 2.226 179.007 176.870 -0.148 0.000 1.083 174 L CA 2.036 56.713 54.840 -0.272 0.000 0.752 174 L CB -0.555 41.164 42.059 -0.567 0.000 0.899 174 L HN 0.279 nan 8.230 nan 0.000 0.433 175 A N -0.821 122.082 122.820 0.139 0.000 1.858 175 A HA -0.212 4.111 4.320 0.004 0.000 0.216 175 A C 2.159 179.743 177.584 0.001 0.000 1.190 175 A CA 1.712 53.849 52.037 0.167 0.000 0.617 175 A CB -0.648 18.484 19.000 0.220 0.000 0.827 175 A HN 0.559 nan 8.150 nan 0.000 0.443 176 E N -0.547 119.654 120.200 0.002 0.000 2.085 176 E HA -0.215 4.138 4.350 0.004 0.000 0.194 176 E C 2.025 178.592 176.600 -0.055 0.000 0.994 176 E CA 1.318 57.703 56.400 -0.025 0.000 0.801 176 E CB -0.293 29.407 29.700 -0.000 0.000 0.743 176 E HN 0.650 nan 8.360 nan 0.000 0.453 177 L N 0.777 121.956 121.223 -0.073 0.000 2.056 177 L HA -0.153 4.190 4.340 0.004 0.000 0.207 177 L C 2.275 179.055 176.870 -0.151 0.000 1.078 177 L CA 0.872 55.653 54.840 -0.099 0.000 0.749 177 L CB -0.034 41.959 42.059 -0.110 0.000 0.901 177 L HN 0.125 nan 8.230 nan 0.000 0.433 178 L N -0.447 120.640 121.223 -0.226 0.000 2.046 178 L HA -0.210 4.133 4.340 0.004 0.000 0.208 178 L C 2.744 179.499 176.870 -0.193 0.000 1.077 178 L CA 1.935 56.600 54.840 -0.292 0.000 0.747 178 L CB -0.947 40.824 42.059 -0.481 0.000 0.896 178 L HN 0.492 nan 8.230 nan 0.000 0.432 179 T N -2.549 111.917 114.554 -0.147 0.000 2.942 179 T HA -0.009 4.344 4.350 0.004 0.000 0.265 179 T C 1.907 176.556 174.700 -0.086 0.000 1.062 179 T CA 0.729 62.759 62.100 -0.116 0.000 1.139 179 T CB -0.130 68.666 68.868 -0.120 0.000 0.883 179 T HN 0.264 nan 8.240 nan 0.000 0.468 180 A N 1.329 124.102 122.820 -0.079 0.000 2.076 180 A HA 0.382 4.704 4.320 0.004 0.000 0.220 180 A C 2.512 180.056 177.584 -0.066 0.000 1.160 180 A CA 1.559 53.559 52.037 -0.063 0.000 0.653 180 A CB -1.052 17.917 19.000 -0.052 0.000 0.801 180 A HN 0.845 nan 8.150 nan 0.000 0.455 181 A N -1.947 120.825 122.820 -0.079 0.000 2.275 181 A HA 0.444 4.766 4.320 0.004 0.000 0.212 181 A C 1.622 179.163 177.584 -0.071 0.000 1.201 181 A CA 1.029 53.019 52.037 -0.077 0.000 0.843 181 A CB -0.778 18.172 19.000 -0.083 0.000 0.873 181 A HN 1.849 nan 8.150 nan 0.000 0.492 182 G N -0.721 108.043 108.800 -0.059 0.000 2.137 182 G HA2 -0.208 3.755 3.960 0.004 0.000 0.237 182 G HA3 -0.208 3.755 3.960 0.004 0.000 0.237 182 G C -0.006 174.904 174.900 0.017 0.000 1.002 182 G CA 0.297 45.378 45.100 -0.032 0.000 0.702 182 G HN 0.435 nan 8.290 nan 0.000 0.515 183 I N 0.342 120.914 120.570 0.003 0.000 2.428 183 I HA 0.363 4.535 4.170 0.004 0.000 0.296 183 I C 1.081 177.221 176.117 0.038 0.000 0.985 183 I CA -0.952 60.402 61.300 0.090 0.000 1.260 183 I CB 1.024 39.022 38.000 -0.004 0.000 1.389 183 I HN 0.014 nan 8.210 nan 0.000 0.484 184 R N 5.687 126.268 120.500 0.136 0.000 2.893 184 R HA 0.443 4.786 4.340 0.004 0.000 0.243 184 R C -0.434 175.915 176.300 0.082 0.000 1.481 184 R CA -0.331 55.815 56.100 0.077 0.000 1.250 184 R CB 0.034 30.469 30.300 0.225 0.000 1.213 184 R HN 0.582 nan 8.270 nan 0.000 0.609 185 A N 2.766 125.515 122.820 -0.118 0.000 2.301 185 A HA 0.594 4.917 4.320 0.004 0.000 0.312 185 A C -1.076 176.417 177.584 -0.152 0.000 1.182 185 A CA -0.403 51.632 52.037 -0.003 0.000 0.826 185 A CB 0.498 19.436 19.000 -0.103 0.000 1.134 185 A HN 0.520 nan 8.150 nan 0.000 0.501 186 Y N 0.370 120.662 120.300 -0.013 0.000 2.492 186 Y HA 0.424 4.977 4.550 0.005 0.000 0.346 186 Y C 0.251 176.096 175.900 -0.090 0.000 0.997 186 Y CA -1.080 56.982 58.100 -0.064 0.000 1.025 186 Y CB 2.206 40.583 38.460 -0.139 0.000 1.263 186 Y HN 0.759 nan 8.280 nan 0.000 0.454 187 N N 4.326 122.972 118.700 -0.089 0.000 2.844 187 N HA 0.276 5.019 4.740 0.004 0.000 0.268 187 N C -3.102 172.227 175.510 -0.301 0.000 1.574 187 N CA -1.636 51.121 53.050 -0.488 0.000 0.838 187 N CB 1.060 39.143 38.487 -0.672 0.000 1.177 187 N HN 0.327 nan 8.380 nan 0.000 0.495 188 P HA 0.082 nan 4.420 nan 0.000 0.276 188 P C 0.675 177.913 177.300 -0.103 0.000 1.244 188 P CA -0.141 62.895 63.100 -0.107 0.000 0.801 188 P CB 1.925 33.553 31.700 -0.120 0.000 1.006 189 T N -0.226 114.310 114.554 -0.030 0.000 2.857 189 T HA -0.086 4.267 4.350 0.004 0.000 0.266 189 T C 0.748 175.462 174.700 0.024 0.000 1.048 189 T CA 1.265 63.347 62.100 -0.030 0.000 1.139 189 T CB -0.853 68.007 68.868 -0.014 0.000 0.874 189 T HN 0.559 nan 8.240 nan 0.000 0.455 190 D N 1.652 122.117 120.400 0.108 0.000 2.994 190 D HA 0.039 4.682 4.640 0.004 0.000 0.240 190 D C 1.271 177.731 176.300 0.267 0.000 1.195 190 D CA -0.243 53.859 54.000 0.171 0.000 0.957 190 D CB -0.376 40.531 40.800 0.179 0.000 1.105 190 D HN 0.344 nan 8.370 nan 0.000 0.477 191 I N 0.635 121.286 120.570 0.136 0.000 2.361 191 I HA -0.250 3.923 4.170 0.004 0.000 0.251 191 I C 1.143 177.339 176.117 0.132 0.000 1.133 191 I CA 1.333 62.706 61.300 0.121 0.000 1.413 191 I CB -0.005 37.996 38.000 0.002 0.000 1.073 191 I HN -0.082 nan 8.210 nan 0.000 0.424 192 D N -0.036 120.419 120.400 0.093 0.000 2.149 192 D HA -0.283 4.359 4.640 0.004 0.000 0.198 192 D C 1.798 178.100 176.300 0.003 0.000 0.990 192 D CA 1.426 55.433 54.000 0.010 0.000 0.839 192 D CB -0.603 40.187 40.800 -0.016 0.000 0.948 192 D HN 0.659 nan 8.370 nan 0.000 0.460 193 W N 0.716 121.948 121.300 -0.114 0.000 2.355 193 W HA -0.274 4.389 4.660 0.004 0.000 0.309 193 W C 1.648 177.997 176.519 -0.283 0.000 1.206 193 W CA 0.839 58.051 57.345 -0.223 0.000 1.284 193 W CB -0.506 28.798 29.460 -0.259 0.000 1.145 193 W HN 0.020 nan 8.180 nan 0.000 0.502 194 Y N 1.037 121.028 120.300 -0.515 0.000 2.224 194 Y HA -0.213 4.340 4.550 0.004 0.000 0.289 194 Y C 2.075 177.700 175.900 -0.458 0.000 1.146 194 Y CA 1.040 58.739 58.100 -0.669 0.000 1.182 194 Y CB -0.886 37.214 38.460 -0.600 0.000 0.983 194 Y HN -0.300 nan 8.280 nan 0.000 0.524 198 K N 1.010 121.262 120.400 -0.247 0.000 2.032 198 K HA -0.044 4.279 4.320 0.004 0.000 0.209 198 K C 0.950 177.484 176.600 -0.110 0.000 1.048 198 K CA 1.404 57.613 56.287 -0.130 0.000 0.927 198 K CB -0.378 32.000 32.500 -0.203 0.000 0.712 198 K HN 0.092 nan 8.250 nan 0.000 0.441 203 S N 0.980 116.439 115.700 -0.400 0.000 2.354 203 S HA -0.188 4.285 4.470 0.004 0.000 0.219 203 S C 2.078 176.639 174.600 -0.065 0.000 1.035 203 S CA 2.859 60.866 58.200 -0.321 0.000 1.037 203 S CB -0.655 62.212 63.200 -0.554 0.000 0.956 203 S HN 0.520 nan 8.310 nan 0.000 0.428 204 V N 0.353 120.252 119.914 -0.025 0.000 2.287 204 V HA -0.135 3.988 4.120 0.004 0.000 0.248 204 V C 2.291 178.353 176.094 -0.052 0.000 1.053 204 V CA 2.621 64.907 62.300 -0.023 0.000 1.027 204 V CB -2.007 29.824 31.823 0.013 0.000 0.646 204 V HN 0.560 nan 8.190 nan 0.000 0.447 205 T N 0.971 115.501 114.554 -0.039 0.000 2.708 205 T HA -0.060 4.293 4.350 0.004 0.000 0.266 205 T C 2.217 176.909 174.700 -0.015 0.000 1.037 205 T CA 2.201 64.291 62.100 -0.018 0.000 1.146 205 T CB -0.729 68.129 68.868 -0.016 0.000 0.865 205 T HN 0.824 nan 8.240 nan 0.000 0.435 206 A N 1.314 124.116 122.820 -0.031 0.000 1.858 206 A HA -0.152 4.170 4.320 0.004 0.000 0.216 206 A C 2.612 180.190 177.584 -0.011 0.000 1.190 206 A CA 2.549 54.577 52.037 -0.015 0.000 0.617 206 A CB -1.475 17.514 19.000 -0.018 0.000 0.827 206 A HN 0.546 nan 8.150 nan 0.000 0.443 207 T N -0.916 113.618 114.554 -0.032 0.000 2.708 207 T HA -0.031 4.321 4.350 0.004 0.000 0.266 207 T C 1.959 176.600 174.700 -0.098 0.000 1.037 207 T CA 2.322 64.384 62.100 -0.063 0.000 1.146 207 T CB -0.565 68.234 68.868 -0.116 0.000 0.865 207 T HN 0.608 nan 8.240 nan 0.000 0.435 208 A N 1.317 124.076 122.820 -0.103 0.000 1.877 208 A HA -0.048 4.274 4.320 0.004 0.000 0.216 208 A C 2.786 180.437 177.584 0.111 0.000 1.186 208 A CA 2.732 54.745 52.037 -0.040 0.000 0.620 208 A CB -1.594 17.433 19.000 0.046 0.000 0.822 208 A HN 0.792 nan 8.150 nan 0.000 0.443 209 T N -2.763 111.849 114.554 0.096 0.000 2.995 209 T HA 0.227 4.580 4.350 0.004 0.000 0.269 209 T C 1.717 176.469 174.700 0.086 0.000 1.091 209 T CA 1.478 63.649 62.100 0.117 0.000 1.128 209 T CB -0.250 68.662 68.868 0.073 0.000 0.891 209 T HN 0.507 nan 8.240 nan 0.000 0.492 210 A N 0.021 122.870 122.820 0.048 0.000 1.935 210 A HA 0.195 4.518 4.320 0.004 0.000 0.214 210 A C 2.067 179.661 177.584 0.017 0.000 1.178 210 A CA 0.899 52.951 52.037 0.026 0.000 0.640 210 A CB -0.928 18.081 19.000 0.015 0.000 0.825 210 A HN 0.588 nan 8.150 nan 0.000 0.447 211 Y N -0.627 119.572 120.300 -0.169 0.000 2.184 211 Y HA -0.058 4.493 4.550 0.003 0.000 0.290 211 Y C 1.628 177.384 175.900 -0.241 0.000 1.129 211 Y CA 1.428 59.363 58.100 -0.275 0.000 1.144 211 Y CB -0.372 37.808 38.460 -0.468 0.000 0.995 211 Y HN 0.222 nan 8.280 nan 0.000 0.513 212 F N 1.053 121.124 119.950 0.201 0.000 2.661 212 F HA 0.056 4.585 4.527 0.004 0.000 0.298 212 F C 0.975 176.781 175.800 0.009 0.000 1.137 212 F CA 1.224 59.274 58.000 0.082 0.000 1.454 212 F CB -0.867 38.177 39.000 0.074 0.000 1.103 212 F HN 0.124 nan 8.300 nan 0.000 0.577 213 D N 0.720 121.209 120.400 0.149 0.000 2.723 213 D HA -0.260 4.382 4.640 0.004 0.000 0.236 213 D C -0.089 176.269 176.300 0.096 0.000 1.138 213 D CA 0.747 54.794 54.000 0.079 0.000 0.676 213 D CB -0.883 39.933 40.800 0.027 0.000 1.069 213 D HN 0.374 nan 8.370 nan 0.000 0.430 214 K N -0.324 120.152 120.400 0.128 0.000 2.508 214 K HA 0.653 4.975 4.320 0.004 0.000 0.260 214 K C -2.736 173.914 176.600 0.084 0.000 0.949 214 K CA -2.008 54.342 56.287 0.104 0.000 0.834 214 K CB 1.762 34.341 32.500 0.130 0.000 1.365 214 K HN -0.173 nan 8.250 nan 0.000 0.437 215 P HA 0.148 nan 4.420 nan 0.000 0.276 215 P C 0.360 177.687 177.300 0.045 0.000 1.244 215 P CA -0.482 62.643 63.100 0.041 0.000 0.801 215 P CB 0.549 32.263 31.700 0.024 0.000 1.006 216 I N 1.413 122.007 120.570 0.040 0.000 2.286 216 I HA -0.128 4.044 4.170 0.004 0.000 0.248 216 I C 2.005 178.136 176.117 0.024 0.000 1.115 216 I CA 2.115 63.439 61.300 0.040 0.000 1.392 216 I CB -1.018 37.000 38.000 0.031 0.000 1.065 216 I HN 0.491 nan 8.210 nan 0.000 0.418 217 G N -1.360 107.448 108.800 0.013 0.000 2.471 217 G HA2 -0.225 3.738 3.960 0.004 0.000 0.219 217 G HA3 -0.225 3.738 3.960 0.004 0.000 0.219 217 G C 1.694 176.589 174.900 -0.009 0.000 1.125 217 G CA 0.843 45.944 45.100 0.002 0.000 0.775 217 G HN 0.447 nan 8.290 nan 0.000 0.548 218 S N -0.475 115.222 115.700 -0.005 0.000 2.486 218 S HA 0.111 4.584 4.470 0.004 0.000 0.220 218 S C 2.173 176.748 174.600 -0.041 0.000 1.011 218 S CA -0.196 57.989 58.200 -0.025 0.000 0.921 218 S CB -0.043 63.151 63.200 -0.011 0.000 0.785 218 S HN 0.152 nan 8.310 nan 0.000 0.517 219 I N 1.820 122.387 120.570 -0.005 0.000 2.406 219 I HA -0.014 4.159 4.170 0.004 0.000 0.249 219 I C 2.022 178.132 176.117 -0.011 0.000 1.122 219 I CA 0.692 61.994 61.300 0.004 0.000 1.431 219 I CB -1.174 36.877 38.000 0.084 0.000 1.087 219 I HN 0.312 nan 8.210 nan 0.000 0.424 220 L N 0.829 122.048 121.223 -0.007 0.000 2.012 220 L HA -0.213 4.130 4.340 0.004 0.000 0.210 220 L C 2.796 179.643 176.870 -0.039 0.000 1.073 220 L CA 2.582 57.415 54.840 -0.012 0.000 0.748 220 L CB -1.899 40.155 42.059 -0.007 0.000 0.891 220 L HN 0.381 nan 8.230 nan 0.000 0.431 221 T N -3.811 110.706 114.554 -0.060 0.000 2.812 221 T HA -0.118 4.234 4.350 0.004 0.000 0.264 221 T C 1.721 176.342 174.700 -0.132 0.000 1.042 221 T CA 1.091 63.144 62.100 -0.079 0.000 1.140 221 T CB -0.136 68.689 68.868 -0.072 0.000 0.870 221 T HN 0.287 nan 8.240 nan 0.000 0.445 222 E N -0.298 119.775 120.200 -0.213 0.000 2.389 222 E HA 0.091 4.444 4.350 0.004 0.000 0.199 222 E C 0.612 176.862 176.600 -0.583 0.000 0.978 222 E CA 0.152 56.312 56.400 -0.401 0.000 0.912 222 E CB 0.441 29.837 29.700 -0.507 0.000 0.907 222 E HN 0.508 nan 8.360 nan 0.000 0.494 223 H N -0.368 118.575 119.070 -0.211 0.000 2.651 223 H HA 0.182 4.741 4.556 0.004 0.000 0.241 223 H C 0.569 175.845 175.328 -0.087 0.000 1.225 223 H CA -0.065 55.841 56.048 -0.237 0.000 0.942 223 H CB 0.515 29.899 29.762 -0.629 0.000 1.996 223 H HN 0.167 nan 8.280 nan 0.000 0.600 224 E N 1.163 121.373 120.200 0.018 0.000 2.051 224 E HA -0.093 4.259 4.350 0.004 0.000 0.192 224 E C -0.772 175.856 176.600 0.046 0.000 0.991 224 E CA 0.637 57.053 56.400 0.026 0.000 0.799 224 E CB -0.098 29.603 29.700 0.001 0.000 0.748 224 E HN 0.300 nan 8.360 nan 0.000 0.449 225 P HA -0.186 nan 4.420 nan 0.000 0.216 225 P C 0.702 178.043 177.300 0.069 0.000 1.157 225 P CA 1.623 64.756 63.100 0.054 0.000 0.880 225 P CB 0.025 31.759 31.700 0.055 0.000 0.791 226 E N -1.075 119.190 120.200 0.108 0.000 2.051 226 E HA -0.154 4.199 4.350 0.004 0.000 0.192 226 E C 1.879 178.521 176.600 0.070 0.000 0.991 226 E CA 0.737 57.200 56.400 0.105 0.000 0.799 226 E CB -1.116 28.723 29.700 0.232 0.000 0.748 226 E HN 0.047 nan 8.360 nan 0.000 0.449 227 L N 0.491 121.774 121.223 0.099 0.000 2.012 227 L HA -0.147 4.196 4.340 0.004 0.000 0.210 227 L C 2.110 179.005 176.870 0.043 0.000 1.073 227 L CA 1.498 56.379 54.840 0.067 0.000 0.748 227 L CB -0.760 41.342 42.059 0.072 0.000 0.891 227 L HN 0.229 nan 8.230 nan 0.000 0.431 228 L N -1.192 120.058 121.223 0.046 0.000 2.083 228 L HA -0.165 4.178 4.340 0.004 0.000 0.209 228 L C 2.481 179.382 176.870 0.051 0.000 1.083 228 L CA 1.910 56.777 54.840 0.045 0.000 0.752 228 L CB -0.820 41.262 42.059 0.039 0.000 0.899 228 L HN 0.269 nan 8.230 nan 0.000 0.433 229 S N -0.486 115.241 115.700 0.044 0.000 2.370 229 S HA -0.167 4.305 4.470 0.004 0.000 0.226 229 S C 1.828 176.469 174.600 0.069 0.000 1.033 229 S CA 1.518 59.746 58.200 0.046 0.000 1.011 229 S CB -0.431 62.784 63.200 0.025 0.000 0.852 229 S HN 0.329 nan 8.310 nan 0.000 0.457 230 L N 0.971 122.214 121.223 0.033 0.000 2.056 230 L HA 0.028 4.370 4.340 0.004 0.000 0.207 230 L C 2.046 179.035 176.870 0.199 0.000 1.078 230 L CA 1.257 56.131 54.840 0.057 0.000 0.749 230 L CB -1.020 40.955 42.059 -0.139 0.000 0.901 230 L HN 0.244 nan 8.230 nan 0.000 0.433 231 L N -0.485 120.808 121.223 0.118 0.000 2.017 231 L HA -0.204 4.138 4.340 0.004 0.000 0.208 231 L C 2.527 179.475 176.870 0.131 0.000 1.073 231 L CA 1.612 56.522 54.840 0.116 0.000 0.745 231 L CB -1.014 41.089 42.059 0.073 0.000 0.894 231 L HN 0.389 nan 8.230 nan 0.000 0.432 232 E N -0.970 119.299 120.200 0.115 0.000 2.106 232 E HA -0.199 4.154 4.350 0.004 0.000 0.192 232 E C 2.018 178.695 176.600 0.128 0.000 0.984 232 E CA 0.940 57.403 56.400 0.105 0.000 0.806 232 E CB 0.062 29.809 29.700 0.079 0.000 0.750 232 E HN 0.558 nan 8.360 nan 0.000 0.458 233 E N 0.380 120.679 120.200 0.166 0.000 2.015 233 E HA -0.151 4.201 4.350 0.004 0.000 0.191 233 E C 2.226 178.914 176.600 0.146 0.000 0.991 233 E CA 0.843 57.345 56.400 0.170 0.000 0.802 233 E CB -0.075 29.791 29.700 0.276 0.000 0.759 233 E HN 0.024 nan 8.360 nan 0.000 0.447 234 V N 0.994 121.036 119.914 0.212 0.000 2.392 234 V HA -0.287 3.836 4.120 0.004 0.000 0.249 234 V C 2.100 178.408 176.094 0.356 0.000 1.059 234 V CA 2.127 64.574 62.300 0.246 0.000 1.051 234 V CB -0.356 31.642 31.823 0.292 0.000 0.658 234 V HN 0.365 nan 8.190 nan 0.000 0.455 235 A N -1.027 121.939 122.820 0.243 0.000 1.898 235 A HA -0.238 4.085 4.320 0.004 0.000 0.216 235 A C 2.227 179.941 177.584 0.217 0.000 1.181 235 A CA 1.806 53.976 52.037 0.223 0.000 0.620 235 A CB -0.616 18.472 19.000 0.147 0.000 0.819 235 A HN 0.674 nan 8.150 nan 0.000 0.442 236 E N -0.244 120.049 120.200 0.155 0.000 2.085 236 E HA -0.210 4.143 4.350 0.004 0.000 0.194 236 E C 1.978 178.635 176.600 0.096 0.000 0.994 236 E CA 1.257 57.721 56.400 0.106 0.000 0.801 236 E CB -0.226 29.516 29.700 0.070 0.000 0.743 236 E HN 0.603 nan 8.360 nan 0.000 0.453 237 L N -0.104 121.176 121.223 0.095 0.000 1.990 237 L HA -0.221 4.121 4.340 0.004 0.000 0.213 237 L C 2.220 179.083 176.870 -0.011 0.000 1.072 237 L CA 1.675 56.507 54.840 -0.013 0.000 0.755 237 L CB -0.333 41.678 42.059 -0.081 0.000 0.889 237 L HN 0.149 nan 8.230 nan 0.000 0.432 238 F N -0.086 119.945 119.950 0.134 0.000 2.146 238 F HA -0.134 4.395 4.527 0.004 0.000 0.298 238 F C 2.769 178.692 175.800 0.204 0.000 1.096 238 F CA 1.466 59.612 58.000 0.244 0.000 1.275 238 F CB -0.411 38.748 39.000 0.266 0.000 1.008 238 F HN -0.002 nan 8.300 nan 0.000 0.480 239 R N 0.056 120.730 120.500 0.290 0.000 2.200 239 R HA -0.167 4.176 4.340 0.004 0.000 0.234 239 R C 2.138 178.499 176.300 0.101 0.000 1.127 239 R CA 1.041 57.244 56.100 0.172 0.000 0.989 239 R CB -0.304 30.069 30.300 0.121 0.000 0.869 239 R HN 0.315 nan 8.270 nan 0.000 0.459 240 A N 1.256 124.111 122.820 0.059 0.000 1.878 240 A HA -0.133 4.190 4.320 0.004 0.000 0.213 240 A C 1.885 179.439 177.584 -0.050 0.000 1.192 240 A CA 1.314 53.345 52.037 -0.009 0.000 0.619 240 A CB -0.136 18.835 19.000 -0.047 0.000 0.837 240 A HN 0.416 nan 8.150 nan 0.000 0.446 241 K N -1.883 118.454 120.400 -0.105 0.000 2.128 241 K HA 0.012 4.335 4.320 0.004 0.000 0.202 241 K C 0.646 177.080 176.600 -0.276 0.000 1.050 241 K CA 1.004 57.136 56.287 -0.259 0.000 0.966 241 K CB -0.386 31.838 32.500 -0.460 0.000 0.759 241 K HN 0.406 nan 8.250 nan 0.000 0.454 242 Y N 1.424 121.741 120.300 0.028 0.000 2.596 242 Y HA 0.301 4.854 4.550 0.004 0.000 0.316 242 Y C 1.473 177.406 175.900 0.056 0.000 1.156 242 Y CA 0.025 58.166 58.100 0.068 0.000 1.300 242 Y CB 0.300 38.848 38.460 0.147 0.000 1.130 242 Y HN 0.437 nan 8.280 nan 0.000 0.518 243 G N -0.078 108.794 108.800 0.120 0.000 2.650 243 G HA2 -0.421 3.541 3.960 0.004 0.000 0.245 243 G HA3 -0.421 3.541 3.960 0.004 0.000 0.245 243 G C 1.008 175.952 174.900 0.073 0.000 1.044 243 G CA 1.712 46.855 45.100 0.072 0.000 0.669 243 G HN 0.483 nan 8.290 nan 0.000 0.548 244 Q N -1.583 118.278 119.800 0.102 0.000 2.418 244 Q HA 0.602 4.944 4.340 0.004 0.000 0.176 244 Q C 0.753 176.785 176.000 0.055 0.000 0.747 244 Q CA 0.042 55.878 55.803 0.054 0.000 0.776 244 Q CB 0.675 29.430 28.738 0.029 0.000 1.118 244 Q HN 0.846 nan 8.270 nan 0.000 0.570 245 V N 2.672 122.617 119.914 0.051 0.000 4.190 245 V HA -0.174 3.949 4.120 0.004 0.000 0.437 245 V C -2.127 173.941 176.094 -0.043 0.000 0.680 245 V CA -0.215 62.118 62.300 0.055 0.000 1.799 245 V CB -1.367 30.573 31.823 0.195 0.000 2.188 245 V HN 0.379 nan 8.190 nan 0.000 0.488 246 P HA -0.035 nan 4.420 nan 0.000 0.297 246 P C 0.024 177.242 177.300 -0.136 0.000 1.943 246 P CA 0.730 63.658 63.100 -0.285 0.000 1.732 246 P CB 0.273 31.615 31.700 -0.596 0.000 0.350 247 D N -2.935 117.386 120.400 -0.131 0.000 2.683 247 D HA 0.153 4.795 4.640 0.004 0.000 0.246 247 D C -1.045 175.225 176.300 -0.051 0.000 1.238 247 D CA -0.139 53.826 54.000 -0.059 0.000 0.759 247 D CB 0.688 41.461 40.800 -0.045 0.000 1.349 247 D HN 0.465 nan 8.370 nan 0.000 0.426 248 D N 0.080 120.469 120.400 -0.018 0.000 3.076 248 D HA -0.179 4.464 4.640 0.004 0.000 0.218 248 D C 1.199 177.510 176.300 0.017 0.000 1.156 248 D CA 0.927 54.925 54.000 -0.004 0.000 0.921 248 D CB -1.258 39.532 40.800 -0.016 0.000 1.113 248 D HN 0.211 nan 8.370 nan 0.000 0.418 249 V N -0.001 119.930 119.914 0.028 0.000 2.302 249 V HA -0.196 3.926 4.120 0.004 0.000 0.243 249 V C 2.348 178.493 176.094 0.086 0.000 1.036 249 V CA 1.943 64.297 62.300 0.089 0.000 1.020 249 V CB 0.012 31.897 31.823 0.103 0.000 0.657 249 V HN 0.194 nan 8.190 nan 0.000 0.453 250 V N 0.857 120.811 119.914 0.066 0.000 2.282 250 V HA -0.306 3.816 4.120 0.004 0.000 0.249 250 V C 2.793 178.913 176.094 0.043 0.000 1.057 250 V CA 2.553 64.887 62.300 0.057 0.000 1.032 250 V CB -0.936 30.919 31.823 0.054 0.000 0.645 250 V HN 0.597 nan 8.190 nan 0.000 0.447 251 Q N -0.464 119.357 119.800 0.035 0.000 2.050 251 Q HA -0.253 4.090 4.340 0.004 0.000 0.202 251 Q C 2.225 178.241 176.000 0.026 0.000 0.980 251 Q CA 1.890 57.708 55.803 0.026 0.000 0.840 251 Q CB -0.499 28.249 28.738 0.018 0.000 0.898 251 Q HN 0.745 nan 8.270 nan 0.000 0.424 252 Q N 0.294 120.115 119.800 0.036 0.000 2.061 252 Q HA -0.129 4.213 4.340 0.004 0.000 0.204 252 Q C 2.260 178.276 176.000 0.026 0.000 0.984 252 Q CA 1.081 56.908 55.803 0.039 0.000 0.846 252 Q CB -0.053 28.732 28.738 0.078 0.000 0.902 252 Q HN 0.327 nan 8.270 nan 0.000 0.421 253 L N 0.332 121.574 121.223 0.030 0.000 2.012 253 L HA -0.234 4.109 4.340 0.004 0.000 0.210 253 L C 2.545 179.421 176.870 0.010 0.000 1.073 253 L CA 0.901 55.746 54.840 0.009 0.000 0.748 253 L CB -0.635 41.431 42.059 0.012 0.000 0.891 253 L HN 0.405 nan 8.230 nan 0.000 0.431 254 L N 0.106 121.340 121.223 0.019 0.000 1.990 254 L HA -0.317 4.026 4.340 0.004 0.000 0.213 254 L C 2.151 179.028 176.870 0.011 0.000 1.072 254 L CA 2.245 57.096 54.840 0.017 0.000 0.755 254 L CB -0.291 41.780 42.059 0.020 0.000 0.889 254 L HN 0.346 nan 8.230 nan 0.000 0.432 255 D N -0.534 119.871 120.400 0.009 0.000 2.144 255 D HA -0.243 4.400 4.640 0.004 0.000 0.200 255 D C 2.111 178.412 176.300 0.001 0.000 0.978 255 D CA 0.997 55.000 54.000 0.004 0.000 0.833 255 D CB 0.137 40.939 40.800 0.004 0.000 0.961 255 D HN 0.016 nan 8.370 nan 0.000 0.470 256 K N 0.350 120.749 120.400 -0.003 0.000 2.103 256 K HA -0.158 4.164 4.320 0.004 0.000 0.207 256 K C 1.999 178.599 176.600 -0.000 0.000 1.048 256 K CA 1.287 57.569 56.287 -0.007 0.000 0.930 256 K CB -0.126 32.364 32.500 -0.017 0.000 0.716 256 K HN 0.205 nan 8.250 nan 0.000 0.444 257 Q N 0.013 119.815 119.800 0.004 0.000 2.181 257 Q HA -0.161 4.181 4.340 0.004 0.000 0.205 257 Q C 2.005 178.009 176.000 0.007 0.000 0.980 257 Q CA 1.427 57.235 55.803 0.008 0.000 0.862 257 Q CB -0.222 28.523 28.738 0.012 0.000 0.905 257 Q HN 0.420 nan 8.270 nan 0.000 0.429 258 R N 0.817 121.319 120.500 0.004 0.000 2.115 258 R HA 0.018 4.360 4.340 0.004 0.000 0.226 258 R C 0.906 177.207 176.300 0.001 0.000 1.100 258 R CA 0.664 56.765 56.100 0.002 0.000 0.980 258 R CB 0.057 30.357 30.300 0.001 0.000 0.875 258 R HN 0.151 nan 8.270 nan 0.000 0.445 282 T N 2.108 116.790 114.554 0.214 0.000 3.571 282 T HA 0.223 4.576 4.350 0.004 0.000 0.292 282 T C 1.089 176.006 174.700 0.362 0.000 0.994 282 T CA -0.184 62.082 62.100 0.277 0.000 0.996 282 T CB 0.032 69.043 68.868 0.239 0.000 1.185 282 T HN 0.277 nan 8.240 nan 0.000 0.482 283 L N 0.238 121.629 121.223 0.280 0.000 2.591 283 L HA 0.190 4.533 4.340 0.004 0.000 0.228 283 L C 1.973 179.007 176.870 0.273 0.000 1.133 283 L CA 0.644 55.602 54.840 0.196 0.000 0.880 283 L CB -0.175 41.895 42.059 0.018 0.000 1.033 283 L HN 0.278 nan 8.230 nan 0.000 0.450 284 T N -2.144 112.613 114.554 0.338 0.000 3.221 284 T HA 0.113 4.465 4.350 0.004 0.000 0.250 284 T C 1.846 176.698 174.700 0.254 0.000 0.988 284 T CA 0.469 62.806 62.100 0.395 0.000 1.163 284 T CB -0.447 68.671 68.868 0.417 0.000 1.098 284 T HN 0.209 nan 8.240 nan 0.000 0.422 285 G N 0.877 109.803 108.800 0.211 0.000 2.469 285 G HA2 -0.280 3.683 3.960 0.004 0.000 0.219 285 G HA3 -0.280 3.683 3.960 0.004 0.000 0.219 285 G C 1.376 176.219 174.900 -0.094 0.000 1.150 285 G CA 1.250 46.263 45.100 -0.145 0.000 0.763 285 G HN 0.483 nan 8.290 nan 0.000 0.561 286 Y N 1.553 121.860 120.300 0.012 0.000 2.081 286 Y HA -0.223 4.330 4.550 0.005 0.000 0.280 286 Y C 2.856 178.713 175.900 -0.071 0.000 1.163 286 Y CA 2.046 60.143 58.100 -0.005 0.000 1.135 286 Y CB -0.565 37.942 38.460 0.078 0.000 0.970 286 Y HN 0.052 nan 8.280 nan 0.000 0.498 287 V N -0.525 119.364 119.914 -0.042 0.000 2.231 287 V HA -0.380 3.743 4.120 0.004 0.000 0.248 287 V C 2.443 178.318 176.094 -0.365 0.000 1.054 287 V CA 2.014 64.163 62.300 -0.252 0.000 1.015 287 V CB -1.423 30.174 31.823 -0.378 0.000 0.638 287 V HN 0.396 nan 8.190 nan 0.000 0.444 288 V N -0.179 119.559 119.914 -0.293 0.000 2.282 288 V HA -0.322 3.800 4.120 0.004 0.000 0.249 288 V C 2.645 178.569 176.094 -0.285 0.000 1.057 288 V CA 2.468 64.604 62.300 -0.272 0.000 1.032 288 V CB -0.801 30.804 31.823 -0.364 0.000 0.645 288 V HN 0.468 nan 8.190 nan 0.000 0.447 289 R N -0.771 119.530 120.500 -0.331 0.000 2.093 289 R HA -0.115 4.228 4.340 0.004 0.000 0.224 289 R C 2.370 178.469 176.300 -0.336 0.000 1.101 289 R CA 1.081 57.008 56.100 -0.289 0.000 0.979 289 R CB -0.222 29.932 30.300 -0.244 0.000 0.877 289 R HN 0.431 nan 8.270 nan 0.000 0.441 290 E N 1.021 120.913 120.200 -0.513 0.000 2.058 290 E HA -0.143 4.210 4.350 0.004 0.000 0.194 290 E C 1.778 178.165 176.600 -0.356 0.000 0.997 290 E CA 1.689 57.768 56.400 -0.535 0.000 0.801 290 E CB -0.180 28.996 29.700 -0.873 0.000 0.746 290 E HN 0.314 nan 8.360 nan 0.000 0.450 291 A N 0.405 123.038 122.820 -0.313 0.000 1.933 291 A HA -0.239 4.084 4.320 0.004 0.000 0.218 291 A C 2.108 179.596 177.584 -0.160 0.000 1.175 291 A CA 1.839 53.751 52.037 -0.210 0.000 0.628 291 A CB -0.696 18.198 19.000 -0.176 0.000 0.814 291 A HN 0.337 nan 8.150 nan 0.000 0.444 292 E N -0.503 119.600 120.200 -0.161 0.000 2.136 292 E HA -0.249 4.104 4.350 0.004 0.000 0.202 292 E C 2.106 178.635 176.600 -0.119 0.000 1.019 292 E CA 1.778 58.104 56.400 -0.124 0.000 0.819 292 E CB -0.245 29.380 29.700 -0.125 0.000 0.739 292 E HN 0.645 nan 8.360 nan 0.000 0.458 293 A N -0.491 122.239 122.820 -0.150 0.000 1.975 293 A HA -0.014 4.309 4.320 0.004 0.000 0.215 293 A C 1.557 179.064 177.584 -0.128 0.000 1.170 293 A CA 0.541 52.496 52.037 -0.136 0.000 0.656 293 A CB 0.131 19.034 19.000 -0.161 0.000 0.821 293 A HN 0.155 nan 8.150 nan 0.000 0.449 294 L N 0.756 121.891 121.223 -0.146 0.000 2.653 294 L HA 0.129 4.472 4.340 0.004 0.000 0.232 294 L C 0.519 177.332 176.870 -0.095 0.000 1.169 294 L CA 0.163 54.927 54.840 -0.126 0.000 0.951 294 L CB -0.607 41.361 42.059 -0.152 0.000 1.181 294 L HN 0.485 nan 8.230 nan 0.000 0.460 295 R N -1.614 118.834 120.500 -0.087 0.000 3.225 295 R HA -0.179 4.163 4.340 0.004 0.000 0.245 295 R C -0.761 175.505 176.300 -0.057 0.000 0.928 295 R CA 0.237 56.297 56.100 -0.066 0.000 0.632 295 R CB -3.169 27.101 30.300 -0.051 0.000 1.038 295 R HN 0.108 nan 8.270 nan 0.000 0.461 296 V N 0.691 120.565 119.914 -0.067 0.000 2.409 296 V HA 0.215 4.337 4.120 0.004 0.000 0.291 296 V C 0.409 176.477 176.094 -0.044 0.000 1.020 296 V CA -0.916 61.353 62.300 -0.052 0.000 0.848 296 V CB 2.123 33.910 31.823 -0.059 0.000 0.990 296 V HN 0.169 nan 8.190 nan 0.000 0.430 297 D N 4.549 124.935 120.400 -0.022 0.000 2.348 297 D HA 0.352 4.994 4.640 0.004 0.000 0.253 297 D C -0.434 175.869 176.300 0.005 0.000 1.161 297 D CA 0.198 54.192 54.000 -0.010 0.000 0.876 297 D CB 0.834 41.633 40.800 -0.001 0.000 1.160 297 D HN 0.464 nan 8.370 nan 0.000 0.459 298 L N 6.436 127.666 121.223 0.013 0.000 2.470 298 L HA 0.332 4.675 4.340 0.004 0.000 0.253 298 L C -2.077 174.840 176.870 0.078 0.000 1.163 298 L CA -1.674 53.199 54.840 0.055 0.000 0.932 298 L CB 1.458 43.545 42.059 0.045 0.000 1.213 298 L HN 0.207 nan 8.230 nan 0.000 0.485 302 K N 1.203 121.708 120.400 0.175 0.000 2.057 302 K HA -0.063 4.260 4.320 0.004 0.000 0.206 302 K C 1.300 177.975 176.600 0.125 0.000 1.050 302 K CA 0.755 57.129 56.287 0.145 0.000 0.935 302 K CB 0.018 32.571 32.500 0.089 0.000 0.715 302 K HN 0.046 nan 8.250 nan 0.000 0.439 306 R N 1.242 121.804 120.500 0.103 0.000 2.096 306 R HA -0.140 4.202 4.340 0.004 0.000 0.240 306 R C 0.764 177.028 176.300 -0.060 0.000 1.139 306 R CA 2.491 58.593 56.100 0.003 0.000 0.952 306 R CB -0.195 30.180 30.300 0.124 0.000 0.854 306 R HN 0.594 nan 8.270 nan 0.000 0.436 307 E N -0.616 119.586 120.200 0.004 0.000 2.437 307 E HA 0.036 4.389 4.350 0.004 0.000 0.189 307 E C 0.371 176.941 176.600 -0.050 0.000 1.054 307 E CA 0.018 56.417 56.400 -0.001 0.000 0.874 307 E CB 0.519 30.253 29.700 0.057 0.000 1.011 307 E HN 0.290 nan 8.360 nan 0.000 0.474 308 L N -0.313 120.865 121.223 -0.075 0.000 3.429 308 L HA 0.118 4.461 4.340 0.004 0.000 0.311 308 L C 0.942 177.723 176.870 -0.149 0.000 1.274 308 L CA 0.047 54.820 54.840 -0.112 0.000 1.037 308 L CB 1.174 43.164 42.059 -0.114 0.000 1.433 308 L HN -0.020 nan 8.230 nan 0.000 0.614 309 V N -0.767 119.006 119.914 -0.234 0.000 2.970 309 V HA -0.040 4.083 4.120 0.004 0.000 0.260 309 V C 1.372 177.379 176.094 -0.146 0.000 1.100 309 V CA 0.832 62.977 62.300 -0.259 0.000 1.122 309 V CB -0.168 31.378 31.823 -0.461 0.000 0.721 309 V HN 0.370 nan 8.190 nan 0.000 0.483 310 S N 0.000 115.629 115.700 -0.118 0.000 2.498 310 S HA 0.000 4.473 4.470 0.004 0.000 0.327 310 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 310 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 310 S HN 0.000 nan 8.310 nan 0.000 0.517