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 2v2t_1_A DATA FIRST_RESID 100 DATA SEQUENCE CPRPYLVITE QPKQRGMRFR YECEGRSAGS ILGESSTEAS KTQPAIELRD DATA SEQUENCE CGGLREVEVT ACLVWKDWPH RVHPHSLVGK DCTDGVCRVR LRPHVSPRHS DATA SEQUENCE FNNLGIQCVR KKEIEAAIER KIQLGIDPYN AGSLKNHQEV DMNVVRICFQ DATA SEQUENCE ASYRDQQGHL HRMDPILSEP VYDKKSTNTS ELRICRINKE SGPCTGGEEL DATA SEQUENCE YLLCDKVQKE DISVVFSTAS WEGRADFSQA DVHRQIAIVF KTPPYEDLEI DATA SEQUENCE SEPVTVNVFL QRLTDGVCSE PLPFTYLPR 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 100 C HA 0.000 nan 4.460 nan 0.000 0.325 100 C C 0.000 174.997 174.990 0.011 0.000 1.270 100 C CA 0.000 59.023 59.018 0.009 0.000 1.963 100 C CB 0.000 27.745 27.740 0.008 0.000 2.134 101 P HA 0.643 nan 4.420 nan 0.000 0.284 101 P C -1.104 176.232 177.300 0.060 0.000 1.253 101 P CA -0.136 62.988 63.100 0.040 0.000 0.800 101 P CB 1.180 32.911 31.700 0.052 0.000 0.961 102 R N 3.055 123.602 120.500 0.079 0.000 2.575 102 R HA 0.447 4.787 4.340 -0.001 0.000 0.293 102 R C -2.599 173.830 176.300 0.215 0.000 0.983 102 R CA -1.789 54.382 56.100 0.118 0.000 0.887 102 R CB 1.438 31.788 30.300 0.084 0.000 1.184 102 R HN 0.344 nan 8.270 nan 0.000 0.445 103 P HA 0.044 nan 4.420 nan 0.000 0.266 103 P C -1.499 176.021 177.300 0.367 0.000 1.193 103 P CA 0.445 63.686 63.100 0.236 0.000 0.770 103 P CB 0.235 32.003 31.700 0.113 0.000 0.836 104 Y N 0.407 120.750 120.300 0.071 0.000 2.702 104 Y HA 0.610 5.160 4.550 -0.001 0.000 0.336 104 Y C -1.835 174.095 175.900 0.050 0.000 1.203 104 Y CA -1.611 56.533 58.100 0.074 0.000 1.072 104 Y CB 0.483 38.980 38.460 0.061 0.000 1.327 104 Y HN 0.362 nan 8.280 nan 0.000 0.456 105 L N 2.427 123.661 121.223 0.018 0.000 2.319 105 L HA 0.992 5.331 4.340 -0.001 0.000 0.267 105 L C -1.077 175.761 176.870 -0.054 0.000 1.011 105 L CA -1.167 53.599 54.840 -0.123 0.000 0.818 105 L CB 1.899 43.941 42.059 -0.028 0.000 1.316 105 L HN 1.150 nan 8.230 nan 0.000 0.432 106 V N 1.280 121.112 119.914 -0.136 0.000 3.049 106 V HA 0.590 4.710 4.120 -0.001 0.000 0.309 106 V C -0.741 175.257 176.094 -0.160 0.000 1.148 106 V CA -0.702 61.556 62.300 -0.070 0.000 0.990 106 V CB 2.058 33.868 31.823 -0.021 0.000 1.039 106 V HN 0.855 nan 8.190 nan 0.000 0.430 107 I N 4.789 125.273 120.570 -0.143 0.000 2.294 107 I HA 0.205 4.375 4.170 -0.001 0.000 0.295 107 I C 1.633 177.685 176.117 -0.108 0.000 1.098 107 I CA 0.430 61.608 61.300 -0.204 0.000 1.277 107 I CB 1.504 39.422 38.000 -0.137 0.000 1.434 107 I HN 0.955 nan 8.210 nan 0.000 0.498 108 T N 1.304 115.789 114.554 -0.115 0.000 3.148 108 T HA 0.120 4.470 4.350 -0.001 0.000 0.253 108 T C 0.564 175.239 174.700 -0.042 0.000 1.134 108 T CA 0.320 62.380 62.100 -0.067 0.000 1.051 108 T CB 0.031 68.856 68.868 -0.072 0.000 0.959 108 T HN 0.477 nan 8.240 nan 0.000 0.525 109 E N 0.740 120.914 120.200 -0.043 0.000 2.683 109 E HA 0.236 4.585 4.350 -0.001 0.000 0.339 109 E C -1.391 175.213 176.600 0.006 0.000 0.921 109 E CA -0.312 56.083 56.400 -0.008 0.000 0.786 109 E CB 1.920 31.623 29.700 0.005 0.000 1.363 109 E HN 0.285 nan 8.360 nan 0.000 0.401 110 Q N 2.810 122.622 119.800 0.021 0.000 2.443 110 Q HA 0.324 4.663 4.340 -0.001 0.000 0.232 110 Q C -2.186 173.846 176.000 0.054 0.000 1.026 110 Q CA -1.088 54.741 55.803 0.043 0.000 0.924 110 Q CB 0.542 29.303 28.738 0.038 0.000 1.256 110 Q HN 0.210 nan 8.270 nan 0.000 0.519 111 P HA 0.072 nan 4.420 nan 0.000 0.286 111 P C -1.238 176.081 177.300 0.033 0.000 1.269 111 P CA -0.494 62.639 63.100 0.055 0.000 0.787 111 P CB 0.878 32.608 31.700 0.050 0.000 0.920 112 K N 2.906 123.326 120.400 0.034 0.000 2.397 112 K HA -0.191 4.128 4.320 -0.001 0.000 0.263 112 K C 1.575 178.188 176.600 0.021 0.000 1.143 112 K CA 0.636 56.939 56.287 0.027 0.000 1.207 112 K CB -0.226 32.288 32.500 0.023 0.000 0.804 112 K HN 0.427 nan 8.250 nan 0.000 0.494 113 Q N 3.622 123.443 119.800 0.035 0.000 2.226 113 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 113 Q C -0.270 175.797 176.000 0.111 0.000 0.975 113 Q CA 1.425 57.259 55.803 0.050 0.000 0.866 113 Q CB 0.284 29.082 28.738 0.099 0.000 0.915 113 Q HN 0.509 nan 8.270 nan 0.000 0.440 114 R N -2.885 117.666 120.500 0.084 0.000 2.668 114 R HA 0.435 4.774 4.340 -0.001 0.000 0.272 114 R C -0.309 175.997 176.300 0.010 0.000 1.019 114 R CA 0.066 56.210 56.100 0.074 0.000 0.894 114 R CB 1.987 32.336 30.300 0.082 0.000 1.228 114 R HN 0.178 nan 8.270 nan 0.000 0.460 115 G N 1.061 109.845 108.800 -0.026 0.000 2.284 115 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.201 115 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.201 115 G C -0.232 174.627 174.900 -0.068 0.000 0.998 115 G CA -0.094 44.982 45.100 -0.039 0.000 0.651 115 G HN 0.417 nan 8.290 nan 0.000 0.489 116 M N 2.363 121.901 119.600 -0.103 0.000 2.162 116 M HA 0.623 5.103 4.480 -0.001 0.000 0.356 116 M C 0.456 176.596 176.300 -0.267 0.000 1.303 116 M CA -0.529 54.691 55.300 -0.133 0.000 1.116 116 M CB 0.630 33.167 32.600 -0.105 0.000 1.632 116 M HN 0.268 nan 8.290 nan 0.000 0.469 117 R N 4.151 124.548 120.500 -0.171 0.000 2.265 117 R HA 0.388 4.727 4.340 -0.001 0.000 0.319 117 R C -1.383 174.866 176.300 -0.085 0.000 1.006 117 R CA -0.538 55.455 56.100 -0.178 0.000 0.880 117 R CB 0.561 30.824 30.300 -0.063 0.000 1.077 117 R HN 0.566 nan 8.270 nan 0.000 0.454 118 F N 2.908 122.838 119.950 -0.032 0.000 2.418 118 F HA 0.386 4.913 4.527 -0.001 0.000 0.341 118 F C 0.822 176.543 175.800 -0.131 0.000 1.120 118 F CA -0.374 57.579 58.000 -0.078 0.000 1.232 118 F CB 0.622 39.568 39.000 -0.091 0.000 1.175 118 F HN 0.302 nan 8.300 nan 0.000 0.569 119 R N 1.345 121.888 120.500 0.071 0.000 2.778 119 R HA 0.386 4.725 4.340 -0.001 0.000 0.277 119 R C -1.281 174.936 176.300 -0.138 0.000 0.977 119 R CA -1.061 55.036 56.100 -0.006 0.000 0.950 119 R CB 1.272 31.601 30.300 0.048 0.000 1.165 119 R HN 0.497 nan 8.270 nan 0.000 0.474 120 Y N 0.642 120.943 120.300 0.002 0.000 2.335 120 Y HA 0.052 4.601 4.550 -0.001 0.000 0.323 120 Y C 1.999 177.879 175.900 -0.034 0.000 1.224 120 Y CA -0.141 57.937 58.100 -0.036 0.000 1.241 120 Y CB 0.951 39.395 38.460 -0.027 0.000 1.235 120 Y HN 0.703 nan 8.280 nan 0.000 0.492 121 E N 0.741 121.022 120.200 0.135 0.000 2.108 121 E HA -0.294 4.055 4.350 -0.001 0.000 0.203 121 E C 1.305 177.942 176.600 0.063 0.000 1.022 121 E CA 2.105 58.542 56.400 0.061 0.000 0.823 121 E CB -0.162 29.562 29.700 0.040 0.000 0.744 121 E HN 0.813 nan 8.360 nan 0.000 0.456 122 C N 0.330 119.677 119.300 0.078 0.000 2.458 122 C HA 0.174 4.633 4.460 -0.001 0.000 0.343 122 C C 0.889 175.911 174.990 0.054 0.000 1.384 122 C CA -0.104 58.941 59.018 0.045 0.000 1.555 122 C CB -1.574 26.172 27.740 0.010 0.000 1.599 122 C HN 0.324 nan 8.230 nan 0.000 0.600 123 E N -0.655 119.585 120.200 0.066 0.000 2.703 123 E HA 0.297 4.646 4.350 -0.001 0.000 0.214 123 E C 1.664 178.291 176.600 0.044 0.000 0.944 123 E CA 0.344 56.779 56.400 0.060 0.000 1.299 123 E CB 0.761 30.514 29.700 0.088 0.000 1.189 123 E HN 0.629 nan 8.360 nan 0.000 0.597 124 G N 2.214 111.036 108.800 0.037 0.000 2.660 124 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.321 124 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.321 124 G C 0.272 175.189 174.900 0.028 0.000 1.246 124 G CA 0.910 46.026 45.100 0.027 0.000 1.000 124 G HN 0.166 nan 8.290 nan 0.000 0.550 125 R N 0.411 120.927 120.500 0.026 0.000 2.719 125 R HA 0.784 5.123 4.340 -0.001 0.000 0.233 125 R C 0.393 176.711 176.300 0.031 0.000 1.257 125 R CA 0.333 56.450 56.100 0.028 0.000 1.109 125 R CB 1.576 31.890 30.300 0.024 0.000 1.447 125 R HN 1.292 nan 8.270 nan 0.000 0.537 126 S N -1.794 113.925 115.700 0.032 0.000 2.615 126 S HA 0.552 5.022 4.470 -0.001 0.000 0.269 126 S C -0.364 174.253 174.600 0.028 0.000 1.161 126 S CA -0.410 57.808 58.200 0.031 0.000 0.817 126 S CB 1.462 64.683 63.200 0.035 0.000 1.131 126 S HN 0.526 nan 8.310 nan 0.000 0.467 127 A N -0.002 122.833 122.820 0.025 0.000 2.238 127 A HA 0.537 4.857 4.320 -0.001 0.000 0.208 127 A C 1.047 178.646 177.584 0.025 0.000 1.177 127 A CA 0.437 52.487 52.037 0.023 0.000 0.804 127 A CB -0.874 18.137 19.000 0.019 0.000 0.823 127 A HN 1.387 nan 8.150 nan 0.000 0.482 128 G N 0.809 109.625 108.800 0.028 0.000 2.603 128 G HA2 0.463 4.422 3.960 -0.001 0.000 0.324 128 G HA3 0.463 4.422 3.960 -0.001 0.000 0.324 128 G C 0.064 174.986 174.900 0.037 0.000 1.178 128 G CA 0.426 45.543 45.100 0.028 0.000 1.023 128 G HN 0.397 nan 8.290 nan 0.000 0.482 129 S N 2.163 117.888 115.700 0.042 0.000 2.738 129 S HA 0.640 5.110 4.470 -0.001 0.000 0.284 129 S C 0.374 175.007 174.600 0.056 0.000 1.146 129 S CA -0.876 57.356 58.200 0.055 0.000 0.997 129 S CB 1.109 64.346 63.200 0.062 0.000 1.081 129 S HN 0.416 nan 8.310 nan 0.000 0.553 130 I N 1.263 121.875 120.570 0.070 0.000 2.648 130 I HA 0.138 4.308 4.170 -0.001 0.000 0.284 130 I C -0.012 176.147 176.117 0.070 0.000 1.153 130 I CA -0.037 61.303 61.300 0.067 0.000 1.426 130 I CB -0.062 37.983 38.000 0.075 0.000 1.381 130 I HN 0.449 nan 8.210 nan 0.000 0.571 131 L N 4.475 125.730 121.223 0.054 0.000 2.347 131 L HA 0.690 5.030 4.340 -0.001 0.000 0.268 131 L C 0.703 177.607 176.870 0.056 0.000 1.019 131 L CA -0.739 54.133 54.840 0.054 0.000 0.806 131 L CB 1.244 43.325 42.059 0.037 0.000 1.339 131 L HN 0.641 nan 8.230 nan 0.000 0.463 132 G N -1.116 107.715 108.800 0.051 0.000 2.462 132 G HA2 0.214 4.173 3.960 -0.001 0.000 0.319 132 G HA3 0.214 4.173 3.960 -0.001 0.000 0.319 132 G C 0.375 175.296 174.900 0.035 0.000 1.171 132 G CA -0.267 44.862 45.100 0.048 0.000 0.920 132 G HN 0.789 nan 8.290 nan 0.000 0.499 133 E N 0.392 120.611 120.200 0.032 0.000 2.070 133 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 133 E C 2.153 178.766 176.600 0.022 0.000 1.004 133 E CA 1.777 58.193 56.400 0.027 0.000 0.805 133 E CB -0.044 29.671 29.700 0.026 0.000 0.744 133 E HN 0.448 nan 8.360 nan 0.000 0.451 134 S N -0.045 115.667 115.700 0.020 0.000 2.459 134 S HA -0.110 4.359 4.470 -0.001 0.000 0.204 134 S C 1.294 175.903 174.600 0.015 0.000 1.102 134 S CA 0.729 58.938 58.200 0.015 0.000 1.258 134 S CB -0.438 62.770 63.200 0.014 0.000 1.033 134 S HN 0.480 nan 8.310 nan 0.000 0.398 135 S N -0.249 115.461 115.700 0.017 0.000 4.140 135 S HA -0.250 4.219 4.470 -0.001 0.000 0.618 135 S C 0.216 174.823 174.600 0.012 0.000 1.896 135 S CA 2.158 60.368 58.200 0.017 0.000 4.240 135 S CB -2.261 60.950 63.200 0.019 0.000 0.208 135 S HN 2.198 nan 8.310 nan 0.000 0.487 136 T N -0.608 113.952 114.554 0.010 0.000 0.609 136 T HA -0.079 4.271 4.350 -0.001 0.000 0.766 136 T C -0.760 173.945 174.700 0.007 0.000 0.991 136 T CA 1.114 63.218 62.100 0.007 0.000 4.041 136 T CB -1.036 67.834 68.868 0.004 0.000 2.283 136 T HN 1.010 nan 8.240 nan 0.000 0.395 137 E N 2.853 123.057 120.200 0.006 0.000 2.468 137 E HA 0.323 4.673 4.350 -0.001 0.000 0.236 137 E C 1.110 177.714 176.600 0.006 0.000 1.240 137 E CA 1.606 58.010 56.400 0.007 0.000 0.965 137 E CB -1.010 28.693 29.700 0.005 0.000 1.087 137 E HN 1.393 nan 8.360 nan 0.000 0.470 138 A N 1.808 124.633 122.820 0.007 0.000 2.317 138 A HA 0.020 4.339 4.320 -0.001 0.000 0.198 138 A C 0.413 178.002 177.584 0.008 0.000 2.567 138 A CA 0.048 52.089 52.037 0.007 0.000 1.525 138 A CB 0.179 19.182 19.000 0.005 0.000 1.020 138 A HN 0.212 nan 8.150 nan 0.000 0.433 139 S N 1.597 117.302 115.700 0.009 0.000 2.293 139 S HA 0.371 4.841 4.470 -0.001 0.000 0.154 139 S C -1.130 173.478 174.600 0.013 0.000 1.602 139 S CA -0.563 57.643 58.200 0.010 0.000 1.260 139 S CB 0.675 63.880 63.200 0.009 0.000 1.270 139 S HN 0.385 nan 8.310 nan 0.000 0.416 140 K N 1.941 122.350 120.400 0.016 0.000 2.383 140 K HA 0.394 4.714 4.320 -0.001 0.000 0.286 140 K C 0.450 177.065 176.600 0.025 0.000 1.051 140 K CA -0.030 56.269 56.287 0.020 0.000 0.974 140 K CB 0.573 33.086 32.500 0.021 0.000 0.968 140 K HN 0.285 nan 8.250 nan 0.000 0.475 141 T N 2.272 116.844 114.554 0.029 0.000 2.940 141 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 141 T C -0.956 173.774 174.700 0.050 0.000 1.033 141 T CA -0.813 61.307 62.100 0.035 0.000 1.033 141 T CB 0.788 69.674 68.868 0.029 0.000 1.079 141 T HN 0.494 nan 8.240 nan 0.000 0.496 142 Q N 2.522 122.360 119.800 0.065 0.000 2.345 142 Q HA 0.485 4.824 4.340 -0.001 0.000 0.268 142 Q C -2.644 173.427 176.000 0.118 0.000 1.054 142 Q CA -2.080 53.783 55.803 0.100 0.000 0.835 142 Q CB 1.519 30.331 28.738 0.124 0.000 1.339 142 Q HN 0.384 nan 8.270 nan 0.000 0.447 143 P HA 0.100 nan 4.420 nan 0.000 0.260 143 P C -1.382 176.056 177.300 0.230 0.000 1.207 143 P CA 0.461 63.656 63.100 0.159 0.000 0.780 143 P CB 0.384 32.187 31.700 0.171 0.000 0.789 144 A N 3.840 126.721 122.820 0.101 0.000 2.435 144 A HA 0.870 5.189 4.320 -0.001 0.000 0.296 144 A C -0.384 177.132 177.584 -0.114 0.000 1.147 144 A CA -0.558 51.515 52.037 0.060 0.000 0.775 144 A CB 0.930 19.924 19.000 -0.010 0.000 1.340 144 A HN 0.502 nan 8.150 nan 0.000 0.427 145 I N -2.502 117.969 120.570 -0.164 0.000 3.457 145 I HA 0.927 5.097 4.170 -0.001 0.000 0.307 145 I C -0.571 175.424 176.117 -0.205 0.000 1.138 145 I CA -0.730 60.409 61.300 -0.269 0.000 0.974 145 I CB 1.995 39.739 38.000 -0.426 0.000 1.324 145 I HN 0.789 nan 8.210 nan 0.000 0.485 146 E N 0.834 120.916 120.200 -0.197 0.000 2.380 146 E HA 0.528 4.877 4.350 -0.001 0.000 0.281 146 E C -2.084 174.397 176.600 -0.197 0.000 0.999 146 E CA -0.731 55.564 56.400 -0.175 0.000 0.800 146 E CB 2.022 31.630 29.700 -0.154 0.000 1.228 146 E HN 0.741 nan 8.360 nan 0.000 0.436 147 L N 3.423 124.542 121.223 -0.173 0.000 2.295 147 L HA 0.587 4.926 4.340 -0.001 0.000 0.285 147 L C 0.043 176.767 176.870 -0.243 0.000 1.035 147 L CA -0.914 53.811 54.840 -0.192 0.000 0.806 147 L CB 1.107 43.104 42.059 -0.103 0.000 1.214 147 L HN 0.303 nan 8.230 nan 0.000 0.426 148 R N 2.422 122.677 120.500 -0.408 0.000 2.445 148 R HA 0.267 4.606 4.340 -0.001 0.000 0.308 148 R C -0.850 175.369 176.300 -0.135 0.000 0.961 148 R CA -0.808 55.066 56.100 -0.377 0.000 0.862 148 R CB 1.374 31.190 30.300 -0.807 0.000 1.144 148 R HN 0.622 nan 8.270 nan 0.000 0.447 149 D N 1.241 121.617 120.400 -0.039 0.000 2.705 149 D HA -0.158 4.482 4.640 -0.001 0.000 0.240 149 D C 0.064 176.358 176.300 -0.009 0.000 1.137 149 D CA 0.645 54.656 54.000 0.019 0.000 0.677 149 D CB -1.573 39.289 40.800 0.104 0.000 1.049 149 D HN 0.550 nan 8.370 nan 0.000 0.427 150 C N -0.063 119.207 119.300 -0.049 0.000 3.183 150 C HA 0.360 4.819 4.460 -0.001 0.000 0.285 150 C C 1.830 176.774 174.990 -0.077 0.000 1.313 150 C CA 0.061 59.026 59.018 -0.088 0.000 1.711 150 C CB -0.327 27.358 27.740 -0.092 0.000 2.135 150 C HN 0.627 nan 8.230 nan 0.000 0.651 151 G N -0.209 108.567 108.800 -0.041 0.000 2.559 151 G HA2 0.375 4.334 3.960 -0.001 0.000 0.235 151 G HA3 0.375 4.334 3.960 -0.001 0.000 0.235 151 G C 1.084 175.961 174.900 -0.038 0.000 1.266 151 G CA 0.895 45.981 45.100 -0.024 0.000 0.847 151 G HN 1.128 nan 8.290 nan 0.000 0.583 152 G N -0.384 108.408 108.800 -0.015 0.000 2.176 152 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.253 152 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.253 152 G C 0.300 175.164 174.900 -0.061 0.000 0.979 152 G CA 0.361 45.444 45.100 -0.027 0.000 0.641 152 G HN 0.855 nan 8.290 nan 0.000 0.530 153 L N 0.513 121.685 121.223 -0.085 0.000 2.313 153 L HA 0.576 4.915 4.340 -0.001 0.000 0.273 153 L C 2.022 178.858 176.870 -0.057 0.000 1.028 153 L CA -0.298 54.454 54.840 -0.146 0.000 0.871 153 L CB 0.815 42.686 42.059 -0.313 0.000 1.242 153 L HN 0.270 nan 8.230 nan 0.000 0.434 154 R N 3.499 123.981 120.500 -0.029 0.000 2.133 154 R HA -0.154 4.185 4.340 -0.001 0.000 0.247 154 R C 0.648 176.896 176.300 -0.087 0.000 1.151 154 R CA 2.102 58.180 56.100 -0.036 0.000 0.971 154 R CB -0.921 29.368 30.300 -0.018 0.000 0.866 154 R HN 0.828 nan 8.270 nan 0.000 0.447 155 E N -2.560 117.609 120.200 -0.052 0.000 2.381 155 E HA 0.546 4.896 4.350 -0.001 0.000 0.286 155 E C -1.582 175.027 176.600 0.015 0.000 0.960 155 E CA -0.802 55.573 56.400 -0.042 0.000 0.793 155 E CB 1.570 31.247 29.700 -0.038 0.000 1.225 155 E HN -0.024 nan 8.360 nan 0.000 0.420 156 V N 1.060 120.988 119.914 0.023 0.000 3.177 156 V HA 0.612 4.731 4.120 -0.001 0.000 0.319 156 V C -0.466 175.675 176.094 0.079 0.000 1.125 156 V CA -0.740 61.611 62.300 0.086 0.000 1.029 156 V CB 1.807 33.673 31.823 0.072 0.000 1.119 156 V HN 0.870 nan 8.190 nan 0.000 0.452 157 E N 0.790 121.054 120.200 0.107 0.000 2.274 157 E HA 0.586 4.936 4.350 -0.001 0.000 0.269 157 E C -1.546 175.129 176.600 0.125 0.000 0.891 157 E CA -0.563 55.896 56.400 0.097 0.000 0.784 157 E CB 2.040 31.784 29.700 0.074 0.000 1.225 157 E HN 0.599 nan 8.360 nan 0.000 0.412 158 V N 1.484 121.494 119.914 0.159 0.000 2.612 158 V HA 0.793 4.912 4.120 -0.001 0.000 0.301 158 V C -0.076 176.157 176.094 0.231 0.000 1.046 158 V CA -0.311 62.122 62.300 0.222 0.000 0.946 158 V CB 1.423 33.433 31.823 0.312 0.000 1.003 158 V HN 0.772 nan 8.190 nan 0.000 0.459 159 T N 0.577 115.249 114.554 0.197 0.000 3.038 159 T HA 0.726 5.076 4.350 -0.001 0.000 0.344 159 T C -0.241 174.467 174.700 0.014 0.000 1.054 159 T CA 0.147 62.317 62.100 0.117 0.000 1.092 159 T CB 0.637 69.533 68.868 0.046 0.000 1.031 159 T HN 1.608 nan 8.240 nan 0.000 0.482 160 A N 2.565 125.370 122.820 -0.025 0.000 2.451 160 A HA 0.598 4.917 4.320 -0.001 0.000 0.266 160 A C 0.601 178.017 177.584 -0.280 0.000 1.119 160 A CA -0.670 51.137 52.037 -0.384 0.000 0.786 160 A CB -0.661 18.009 19.000 -0.551 0.000 1.061 160 A HN 1.511 nan 8.150 nan 0.000 0.503 161 C N 5.600 124.703 119.300 -0.328 0.000 2.727 161 C HA 0.527 4.986 4.460 -0.001 0.000 0.369 161 C C -0.606 174.264 174.990 -0.201 0.000 1.067 161 C CA -1.082 57.812 59.018 -0.207 0.000 1.273 161 C CB -1.087 26.569 27.740 -0.140 0.000 1.778 161 C HN 0.865 nan 8.230 nan 0.000 0.467 162 L N 5.757 126.881 121.223 -0.165 0.000 2.554 162 L HA 0.410 4.750 4.340 -0.001 0.000 0.293 162 L C 0.848 177.706 176.870 -0.019 0.000 1.252 162 L CA 0.829 55.590 54.840 -0.131 0.000 0.862 162 L CB -0.146 41.837 42.059 -0.125 0.000 1.113 162 L HN 0.741 nan 8.230 nan 0.000 0.510 163 V N -0.951 118.972 119.914 0.015 0.000 3.182 163 V HA 0.542 4.662 4.120 -0.001 0.000 0.308 163 V C 0.340 176.603 176.094 0.281 0.000 1.240 163 V CA -0.904 61.510 62.300 0.190 0.000 1.063 163 V CB 1.236 33.152 31.823 0.155 0.000 1.076 163 V HN 0.750 nan 8.190 nan 0.000 0.446 164 W N 0.980 122.369 121.300 0.147 0.000 1.367 164 W HA 0.070 4.729 4.660 -0.001 0.000 0.268 164 W C 2.423 179.011 176.519 0.116 0.000 0.811 164 W CA 3.056 60.506 57.345 0.176 0.000 0.889 164 W CB -0.332 29.246 29.460 0.197 0.000 0.981 164 W HN 0.931 nan 8.180 nan 0.000 0.553 165 K N -3.894 116.836 120.400 0.549 0.000 1.796 165 K HA -0.049 4.270 4.320 -0.001 0.000 0.105 165 K C -0.736 176.143 176.600 0.464 0.000 2.302 165 K CA 0.460 56.958 56.287 0.352 0.000 1.130 165 K CB -0.650 31.931 32.500 0.135 0.000 2.552 165 K HN 0.023 nan 8.250 nan 0.000 0.410 166 D N -0.412 120.170 120.400 0.304 0.000 2.467 166 D HA 0.109 4.749 4.640 -0.001 0.000 0.245 166 D C 0.407 176.574 176.300 -0.221 0.000 1.038 166 D CA -0.247 53.818 54.000 0.108 0.000 1.038 166 D CB 0.199 41.099 40.800 0.167 0.000 1.278 166 D HN 0.238 nan 8.370 nan 0.000 0.564 167 W N 1.381 122.465 121.300 -0.360 0.000 2.366 167 W HA -0.216 4.444 4.660 -0.001 0.000 0.359 167 W C -1.320 174.917 176.519 -0.470 0.000 1.597 167 W CA 1.023 58.133 57.345 -0.390 0.000 1.541 167 W CB -1.411 27.945 29.460 -0.173 0.000 0.984 167 W HN 0.252 nan 8.180 nan 0.000 0.477 168 P HA -0.058 nan 4.420 nan 0.000 0.263 168 P C -1.368 175.617 177.300 -0.526 0.000 1.276 168 P CA 1.303 63.929 63.100 -0.789 0.000 0.986 168 P CB -0.682 30.662 31.700 -0.594 0.000 1.105 169 H N 3.043 121.874 119.070 -0.398 0.000 2.640 169 H HA 0.205 4.761 4.556 -0.001 0.000 0.220 169 H C 0.839 176.074 175.328 -0.154 0.000 1.852 169 H CA -0.620 55.343 56.048 -0.142 0.000 1.275 169 H CB 0.117 29.794 29.762 -0.142 0.000 1.675 169 H HN 0.242 nan 8.280 nan 0.000 0.523 170 R N 0.216 120.409 120.500 -0.511 0.000 2.707 170 R HA 0.126 4.465 4.340 -0.001 0.000 0.270 170 R C -0.060 176.134 176.300 -0.176 0.000 1.083 170 R CA -0.631 55.133 56.100 -0.560 0.000 1.182 170 R CB 0.913 30.542 30.300 -1.118 0.000 1.084 170 R HN 0.150 nan 8.270 nan 0.000 0.528 171 V N 1.991 121.880 119.914 -0.042 0.000 2.673 171 V HA -0.060 4.060 4.120 -0.001 0.000 0.303 171 V C -0.196 176.079 176.094 0.301 0.000 1.046 171 V CA 0.287 62.648 62.300 0.102 0.000 1.126 171 V CB 0.261 32.100 31.823 0.028 0.000 0.934 171 V HN 0.624 nan 8.190 nan 0.000 0.487 172 H N 8.985 128.200 119.070 0.243 0.000 2.582 172 H HA 0.410 4.965 4.556 -0.001 0.000 0.345 172 H C -1.510 173.861 175.328 0.072 0.000 1.104 172 H CA -1.222 54.945 56.048 0.199 0.000 1.390 172 H CB 1.638 31.405 29.762 0.008 0.000 1.461 172 H HN 0.487 nan 8.280 nan 0.000 0.551 173 P HA -0.223 nan 4.420 nan 0.000 0.214 173 P C 0.034 177.311 177.300 -0.040 0.000 1.163 173 P CA 1.490 64.441 63.100 -0.247 0.000 0.889 173 P CB 0.163 31.687 31.700 -0.294 0.000 0.790 174 H N -0.313 118.616 119.070 -0.236 0.000 2.765 174 H HA 0.258 4.813 4.556 -0.001 0.000 0.385 174 H C 0.204 175.500 175.328 -0.054 0.000 1.562 174 H CA -0.196 55.793 56.048 -0.098 0.000 1.473 174 H CB 0.162 29.845 29.762 -0.131 0.000 1.536 174 H HN 0.109 nan 8.280 nan 0.000 0.610 175 S N 0.625 116.350 115.700 0.041 0.000 2.546 175 S HA 0.159 4.628 4.470 -0.001 0.000 0.272 175 S C -1.123 173.456 174.600 -0.035 0.000 1.140 175 S CA -0.826 57.370 58.200 -0.006 0.000 0.920 175 S CB 1.845 65.034 63.200 -0.017 0.000 1.083 175 S HN 0.228 nan 8.310 nan 0.000 0.476 176 L N 3.647 124.846 121.223 -0.041 0.000 2.433 176 L HA 0.333 4.673 4.340 -0.001 0.000 0.275 176 L C -0.006 176.856 176.870 -0.013 0.000 1.128 176 L CA 0.201 55.018 54.840 -0.038 0.000 0.875 176 L CB 0.347 42.367 42.059 -0.064 0.000 1.171 176 L HN 0.578 nan 8.230 nan 0.000 0.463 177 V N 2.068 121.983 119.914 0.001 0.000 2.732 177 V HA 1.113 5.233 4.120 -0.001 0.000 0.310 177 V C 0.280 176.390 176.094 0.028 0.000 1.053 177 V CA 0.238 62.544 62.300 0.011 0.000 0.957 177 V CB 1.148 32.976 31.823 0.008 0.000 1.018 177 V HN 0.982 nan 8.190 nan 0.000 0.452 178 G N 2.060 110.876 108.800 0.028 0.000 2.302 178 G HA2 0.077 4.037 3.960 -0.001 0.000 0.264 178 G HA3 0.077 4.037 3.960 -0.001 0.000 0.264 178 G C -0.782 174.136 174.900 0.030 0.000 1.335 178 G CA -0.459 44.663 45.100 0.036 0.000 0.982 178 G HN 1.011 nan 8.290 nan 0.000 0.473 179 K N 0.365 120.784 120.400 0.031 0.000 2.485 179 K HA 0.268 4.588 4.320 -0.001 0.000 0.277 179 K C 0.287 176.894 176.600 0.013 0.000 0.990 179 K CA 1.035 57.328 56.287 0.010 0.000 0.994 179 K CB 0.035 32.529 32.500 -0.010 0.000 0.906 179 K HN 0.499 nan 8.250 nan 0.000 0.488 180 D N 1.020 121.419 120.400 -0.003 0.000 2.997 180 D HA -0.259 4.381 4.640 -0.001 0.000 0.226 180 D C 0.446 176.758 176.300 0.020 0.000 1.189 180 D CA 0.947 54.947 54.000 0.000 0.000 0.834 180 D CB -1.376 39.414 40.800 -0.016 0.000 1.105 180 D HN 0.479 nan 8.370 nan 0.000 0.415 181 C N -0.416 118.898 119.300 0.023 0.000 6.329 181 C HA 0.463 4.923 4.460 -0.001 0.000 0.194 181 C C 0.907 175.903 174.990 0.011 0.000 2.262 181 C CA 0.835 59.867 59.018 0.024 0.000 1.794 181 C CB -0.605 27.148 27.740 0.022 0.000 1.954 181 C HN 0.801 nan 8.230 nan 0.000 0.198 182 T N -0.110 114.447 114.554 0.005 0.000 1.903 182 T HA 0.115 4.465 4.350 -0.001 0.000 0.615 182 T C -1.067 173.630 174.700 -0.005 0.000 0.914 182 T CA 0.215 62.315 62.100 -0.001 0.000 3.257 182 T CB -2.135 66.733 68.868 -0.001 0.000 1.946 182 T HN 1.000 nan 8.240 nan 0.000 0.490 183 D N 0.522 120.916 120.400 -0.008 0.000 10.655 183 D HA 0.121 4.760 4.640 -0.001 0.000 0.358 183 D C 0.838 177.128 176.300 -0.016 0.000 3.091 183 D CA 1.019 55.011 54.000 -0.013 0.000 2.547 183 D CB -1.201 39.591 40.800 -0.014 0.000 1.197 183 D HN 1.589 nan 8.370 nan 0.000 0.966 184 G N -0.337 108.452 108.800 -0.019 0.000 2.789 184 G HA2 0.410 4.370 3.960 -0.001 0.000 0.281 184 G HA3 0.410 4.370 3.960 -0.001 0.000 0.281 184 G C -0.305 174.571 174.900 -0.040 0.000 0.708 184 G CA 0.533 45.617 45.100 -0.027 0.000 2.067 184 G HN 1.013 nan 8.290 nan 0.000 0.554 185 V N 2.952 122.846 119.914 -0.032 0.000 3.235 185 V HA 0.124 4.243 4.120 -0.001 0.000 0.245 185 V C -0.375 175.722 176.094 0.005 0.000 1.037 185 V CA -1.131 61.150 62.300 -0.031 0.000 0.993 185 V CB -0.224 31.582 31.823 -0.027 0.000 1.003 185 V HN 0.533 nan 8.190 nan 0.000 0.506 186 C N 7.145 126.459 119.300 0.023 0.000 2.555 186 C HA 0.649 5.108 4.460 -0.001 0.000 0.385 186 C C 0.727 175.804 174.990 0.146 0.000 1.296 186 C CA -0.492 58.584 59.018 0.095 0.000 1.757 186 C CB -0.934 26.906 27.740 0.167 0.000 2.445 186 C HN 0.830 nan 8.230 nan 0.000 0.571 187 R N 1.829 122.393 120.500 0.107 0.000 2.604 187 R HA 0.820 5.160 4.340 -0.001 0.000 0.287 187 R C -0.860 175.492 176.300 0.088 0.000 0.970 187 R CA -0.624 55.541 56.100 0.107 0.000 0.946 187 R CB 1.790 32.126 30.300 0.059 0.000 1.127 187 R HN 0.558 nan 8.270 nan 0.000 0.473 188 V N 2.403 122.378 119.914 0.101 0.000 2.671 188 V HA 0.331 4.450 4.120 -0.001 0.000 0.292 188 V C -0.838 175.294 176.094 0.064 0.000 1.115 188 V CA -0.784 61.542 62.300 0.043 0.000 0.918 188 V CB 1.534 33.354 31.823 -0.004 0.000 1.036 188 V HN 0.704 nan 8.190 nan 0.000 0.445 189 R N 4.665 125.180 120.500 0.026 0.000 2.641 189 R HA 0.667 5.006 4.340 -0.001 0.000 0.269 189 R C -0.877 175.435 176.300 0.020 0.000 1.074 189 R CA -0.333 55.783 56.100 0.026 0.000 1.133 189 R CB 1.219 31.522 30.300 0.005 0.000 1.029 189 R HN 0.728 nan 8.270 nan 0.000 0.488 190 L N 0.273 121.505 121.223 0.015 0.000 2.466 190 L HA 0.599 4.938 4.340 -0.001 0.000 0.258 190 L C -0.672 176.170 176.870 -0.046 0.000 0.973 190 L CA -0.735 54.103 54.840 -0.005 0.000 0.826 190 L CB 2.111 44.180 42.059 0.018 0.000 1.372 190 L HN 0.756 nan 8.230 nan 0.000 0.409 191 R N 3.166 123.612 120.500 -0.092 0.000 2.502 191 R HA 0.692 5.032 4.340 -0.001 0.000 0.300 191 R C -2.938 173.247 176.300 -0.192 0.000 0.984 191 R CA -1.519 54.465 56.100 -0.194 0.000 0.882 191 R CB 0.833 30.971 30.300 -0.270 0.000 1.180 191 R HN 0.350 nan 8.270 nan 0.000 0.444 192 P HA -0.066 nan 4.420 nan 0.000 0.259 192 P C -0.557 176.853 177.300 0.182 0.000 1.353 192 P CA 0.903 64.046 63.100 0.072 0.000 0.727 192 P CB 0.110 31.918 31.700 0.179 0.000 1.300 193 H N -3.229 115.821 119.070 -0.035 0.000 2.655 193 H HA -0.073 4.482 4.556 -0.001 0.000 0.313 193 H C 0.570 175.882 175.328 -0.027 0.000 1.141 193 H CA 0.538 56.569 56.048 -0.028 0.000 1.138 193 H CB -1.940 27.808 29.762 -0.023 0.000 1.446 193 H HN 0.173 nan 8.280 nan 0.000 0.415 194 V N -1.959 118.008 119.914 0.088 0.000 6.957 194 V HA -0.157 3.963 4.120 -0.001 0.000 0.063 194 V C 1.011 177.105 176.094 0.000 0.000 0.896 194 V CA 2.136 64.452 62.300 0.026 0.000 0.694 194 V CB -0.741 31.088 31.823 0.011 0.000 0.632 194 V HN 1.357 nan 8.190 nan 0.000 0.762 195 S N 0.692 116.384 115.700 -0.013 0.000 3.146 195 S HA -0.153 4.317 4.470 -0.001 0.000 0.285 195 S C -0.479 174.073 174.600 -0.080 0.000 1.293 195 S CA 1.607 59.781 58.200 -0.042 0.000 1.137 195 S CB -2.970 60.211 63.200 -0.031 0.000 1.357 195 S HN 1.064 nan 8.310 nan 0.000 0.678 196 P HA 0.096 nan 4.420 nan 0.000 0.237 196 P C 0.840 178.022 177.300 -0.196 0.000 1.178 196 P CA 1.651 64.684 63.100 -0.111 0.000 0.766 196 P CB -0.902 30.752 31.700 -0.077 0.000 0.876 197 R N 0.249 120.596 120.500 -0.255 0.000 3.261 197 R HA -0.218 4.122 4.340 -0.001 0.000 0.257 197 R C 1.209 176.875 176.300 -1.056 0.000 1.014 197 R CA 1.520 57.261 56.100 -0.598 0.000 0.681 197 R CB -3.792 26.238 30.300 -0.450 0.000 1.155 197 R HN 0.693 nan 8.270 nan 0.000 0.424 198 H N -2.160 116.801 119.070 -0.182 0.000 1.452 198 H HA -0.411 4.144 4.556 -0.001 0.000 0.090 198 H C 1.116 176.366 175.328 -0.130 0.000 1.222 198 H CA 2.811 58.755 56.048 -0.174 0.000 1.901 198 H CB -1.475 28.134 29.762 -0.254 0.000 2.257 198 H HN 2.224 nan 8.280 nan 0.000 0.961 199 S N -0.993 114.619 115.700 -0.147 0.000 4.706 199 S HA 0.202 4.672 4.470 -0.001 0.000 0.037 199 S C -0.386 174.450 174.600 0.394 0.000 0.861 199 S CA 0.035 58.293 58.200 0.097 0.000 0.899 199 S CB -1.504 61.748 63.200 0.087 0.000 0.329 199 S HN 0.806 nan 8.310 nan 0.000 0.804 200 F N 1.828 122.062 119.950 0.474 0.000 2.127 200 F HA -0.168 4.358 4.527 -0.001 0.000 0.329 200 F C 1.194 177.084 175.800 0.149 0.000 1.097 200 F CA 0.478 58.652 58.000 0.289 0.000 1.135 200 F CB -1.534 37.625 39.000 0.265 0.000 1.669 200 F HN 0.401 nan 8.300 nan 0.000 0.758 201 N N 2.318 121.122 118.700 0.172 0.000 2.131 201 N HA -0.076 4.664 4.740 -0.001 0.000 0.190 201 N C 1.311 176.886 175.510 0.108 0.000 1.055 201 N CA 1.913 55.032 53.050 0.115 0.000 0.853 201 N CB -0.149 38.369 38.487 0.051 0.000 1.035 201 N HN 0.737 nan 8.380 nan 0.000 0.440 202 N N 0.613 119.363 118.700 0.083 0.000 2.494 202 N HA 0.005 4.745 4.740 -0.001 0.000 0.182 202 N C -0.011 175.550 175.510 0.085 0.000 1.076 202 N CA -0.350 52.743 53.050 0.071 0.000 0.908 202 N CB 0.353 38.868 38.487 0.046 0.000 0.967 202 N HN 0.197 nan 8.380 nan 0.000 0.449 203 L N 1.674 122.969 121.223 0.120 0.000 3.155 203 L HA -0.168 4.171 4.340 -0.001 0.000 0.368 203 L C 0.634 177.554 176.870 0.083 0.000 1.206 203 L CA 1.263 56.173 54.840 0.117 0.000 0.807 203 L CB -0.515 41.641 42.059 0.161 0.000 1.097 203 L HN 0.236 nan 8.230 nan 0.000 0.623 204 G N 4.814 113.653 108.800 0.065 0.000 2.704 204 G HA2 0.610 4.570 3.960 -0.001 0.000 0.293 204 G HA3 0.610 4.570 3.960 -0.001 0.000 0.293 204 G C -1.460 173.475 174.900 0.058 0.000 1.421 204 G CA -0.685 44.456 45.100 0.069 0.000 0.870 204 G HN 0.437 nan 8.290 nan 0.000 0.492 205 I N 0.226 120.858 120.570 0.103 0.000 2.412 205 I HA 0.430 4.600 4.170 -0.001 0.000 0.296 205 I C 0.193 176.311 176.117 0.002 0.000 0.987 205 I CA -0.496 60.826 61.300 0.037 0.000 1.180 205 I CB 2.200 40.233 38.000 0.054 0.000 1.340 205 I HN 0.479 nan 8.210 nan 0.000 0.455 206 Q N 6.707 126.451 119.800 -0.094 0.000 2.454 206 Q HA 0.401 4.740 4.340 -0.001 0.000 0.255 206 Q C -0.710 175.113 176.000 -0.295 0.000 1.034 206 Q CA -0.799 54.925 55.803 -0.131 0.000 0.736 206 Q CB 1.078 29.773 28.738 -0.073 0.000 1.210 206 Q HN 0.923 nan 8.270 nan 0.000 0.500 207 C N 1.551 120.551 119.300 -0.500 0.000 2.700 207 C HA 0.645 5.104 4.460 -0.001 0.000 0.397 207 C C 1.176 175.702 174.990 -0.773 0.000 1.301 207 C CA -0.527 57.852 59.018 -1.066 0.000 2.219 207 C CB -0.540 26.609 27.740 -0.985 0.000 2.699 207 C HN 0.695 nan 8.230 nan 0.000 0.669 208 V N 0.628 120.033 119.914 -0.847 0.000 3.547 208 V HA 0.702 4.822 4.120 -0.001 0.000 0.289 208 V C -0.024 176.019 176.094 -0.084 0.000 1.226 208 V CA -1.125 60.999 62.300 -0.293 0.000 0.966 208 V CB 0.558 32.264 31.823 -0.195 0.000 1.255 208 V HN 0.961 nan 8.190 nan 0.000 0.466 209 R N -0.371 120.144 120.500 0.026 0.000 2.637 209 R HA 0.412 4.751 4.340 -0.001 0.000 0.291 209 R C 0.744 177.065 176.300 0.035 0.000 0.963 209 R CA -0.694 55.468 56.100 0.102 0.000 0.901 209 R CB 1.702 32.048 30.300 0.076 0.000 1.160 209 R HN 0.817 nan 8.270 nan 0.000 0.457 210 K N 2.350 122.785 120.400 0.058 0.000 2.259 210 K HA -0.278 4.042 4.320 -0.001 0.000 0.206 210 K C 1.242 177.842 176.600 0.000 0.000 1.044 210 K CA 2.142 58.448 56.287 0.032 0.000 0.931 210 K CB 0.204 32.738 32.500 0.057 0.000 0.726 210 K HN 0.501 nan 8.250 nan 0.000 0.467 211 K N -1.060 119.342 120.400 0.003 0.000 2.168 211 K HA -0.034 4.286 4.320 -0.001 0.000 0.201 211 K C 1.854 178.435 176.600 -0.033 0.000 1.049 211 K CA 0.729 57.014 56.287 -0.004 0.000 0.974 211 K CB -0.137 32.367 32.500 0.006 0.000 0.792 211 K HN -0.114 nan 8.250 nan 0.000 0.463 212 E N 1.756 121.938 120.200 -0.030 0.000 2.187 212 E HA -0.165 4.184 4.350 -0.001 0.000 0.199 212 E C 1.420 177.976 176.600 -0.072 0.000 1.004 212 E CA 1.223 57.599 56.400 -0.040 0.000 0.813 212 E CB -0.371 29.311 29.700 -0.030 0.000 0.736 212 E HN 0.359 nan 8.360 nan 0.000 0.468 213 I N 0.400 120.901 120.570 -0.116 0.000 3.136 213 I HA -0.435 3.734 4.170 -0.001 0.000 0.151 213 I C 2.233 178.261 176.117 -0.149 0.000 0.864 213 I CA 1.674 62.866 61.300 -0.181 0.000 1.216 213 I CB -0.613 37.171 38.000 -0.360 0.000 0.971 213 I HN 0.181 nan 8.210 nan 0.000 0.380 214 E N 0.255 120.334 120.200 -0.203 0.000 2.571 214 E HA -0.430 3.920 4.350 -0.001 0.000 0.249 214 E C 1.838 178.417 176.600 -0.035 0.000 1.061 214 E CA 2.388 58.742 56.400 -0.076 0.000 1.264 214 E CB -0.934 28.762 29.700 -0.006 0.000 1.145 214 E HN 0.642 nan 8.360 nan 0.000 0.484 215 A N 1.005 123.805 122.820 -0.034 0.000 1.844 215 A HA -0.173 4.147 4.320 -0.001 0.000 0.214 215 A C 2.429 179.997 177.584 -0.026 0.000 1.217 215 A CA 3.446 55.469 52.037 -0.022 0.000 0.644 215 A CB -1.417 17.570 19.000 -0.021 0.000 0.850 215 A HN 0.460 nan 8.150 nan 0.000 0.456 216 A N -0.194 122.605 122.820 -0.035 0.000 1.883 216 A HA -0.296 4.023 4.320 -0.001 0.000 0.222 216 A C 2.184 179.752 177.584 -0.027 0.000 1.339 216 A CA 2.506 54.523 52.037 -0.034 0.000 0.692 216 A CB -1.054 17.919 19.000 -0.046 0.000 0.845 216 A HN 1.045 nan 8.150 nan 0.000 0.467 217 I N -0.334 120.218 120.570 -0.030 0.000 2.236 217 I HA -0.270 3.900 4.170 -0.001 0.000 0.249 217 I C 2.118 178.233 176.117 -0.003 0.000 1.102 217 I CA 3.036 64.333 61.300 -0.005 0.000 1.365 217 I CB -0.779 37.233 38.000 0.021 0.000 1.051 217 I HN 0.568 nan 8.210 nan 0.000 0.420 218 E N 1.563 121.759 120.200 -0.007 0.000 2.072 218 E HA -0.249 4.100 4.350 -0.001 0.000 0.190 218 E C 2.397 178.991 176.600 -0.010 0.000 0.982 218 E CA 1.485 57.882 56.400 -0.005 0.000 0.803 218 E CB -0.564 29.136 29.700 -0.001 0.000 0.755 218 E HN 0.539 nan 8.360 nan 0.000 0.453 219 R N -0.306 120.186 120.500 -0.012 0.000 2.285 219 R HA -0.081 4.259 4.340 -0.001 0.000 0.213 219 R C 1.610 177.901 176.300 -0.015 0.000 1.068 219 R CA 1.032 57.124 56.100 -0.013 0.000 1.004 219 R CB 0.041 30.333 30.300 -0.014 0.000 0.873 219 R HN -0.079 nan 8.270 nan 0.000 0.467 220 K N 1.239 121.630 120.400 -0.015 0.000 2.005 220 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 220 K C 1.996 178.584 176.600 -0.020 0.000 1.044 220 K CA 1.314 57.591 56.287 -0.016 0.000 0.942 220 K CB -0.349 32.144 32.500 -0.012 0.000 0.727 220 K HN 0.231 nan 8.250 nan 0.000 0.439 221 I N 0.692 121.249 120.570 -0.021 0.000 2.286 221 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 221 I C 1.822 177.926 176.117 -0.022 0.000 1.115 221 I CA 1.779 63.063 61.300 -0.027 0.000 1.392 221 I CB -0.988 36.993 38.000 -0.031 0.000 1.065 221 I HN 0.419 nan 8.210 nan 0.000 0.418 222 Q N 0.280 120.069 119.800 -0.018 0.000 2.152 222 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 222 Q C 2.023 178.014 176.000 -0.015 0.000 0.985 222 Q CA 1.725 57.519 55.803 -0.015 0.000 0.863 222 Q CB -0.105 28.626 28.738 -0.012 0.000 0.904 222 Q HN 0.538 nan 8.270 nan 0.000 0.422 223 L N -0.313 120.901 121.223 -0.016 0.000 2.591 223 L HA 0.234 4.574 4.340 -0.001 0.000 0.228 223 L C 0.657 177.516 176.870 -0.018 0.000 1.133 223 L CA 1.431 56.262 54.840 -0.016 0.000 0.880 223 L CB -0.033 42.017 42.059 -0.016 0.000 1.033 223 L HN 0.333 nan 8.230 nan 0.000 0.450 224 G N 0.850 109.637 108.800 -0.021 0.000 2.248 224 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.263 224 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.263 224 G C 0.089 174.970 174.900 -0.032 0.000 1.082 224 G CA 0.365 45.450 45.100 -0.025 0.000 0.863 224 G HN 0.329 nan 8.290 nan 0.000 0.495 225 I N 0.714 121.263 120.570 -0.035 0.000 2.420 225 I HA 0.470 4.640 4.170 -0.001 0.000 0.282 225 I C -0.794 175.290 176.117 -0.055 0.000 1.019 225 I CA -0.574 60.699 61.300 -0.045 0.000 1.130 225 I CB 1.940 39.918 38.000 -0.037 0.000 1.262 225 I HN 0.076 nan 8.210 nan 0.000 0.454 226 D N 7.998 128.351 120.400 -0.078 0.000 2.266 226 D HA 0.191 4.831 4.640 -0.001 0.000 0.218 226 D C -2.187 174.021 176.300 -0.154 0.000 1.311 226 D CA -0.956 52.988 54.000 -0.093 0.000 0.918 226 D CB 2.056 42.814 40.800 -0.070 0.000 1.530 226 D HN 0.095 nan 8.370 nan 0.000 0.514 227 P HA 0.017 nan 4.420 nan 0.000 0.225 227 P C 0.248 177.106 177.300 -0.736 0.000 1.148 227 P CA 1.092 63.862 63.100 -0.550 0.000 0.779 227 P CB 0.126 31.372 31.700 -0.756 0.000 0.780 228 Y N -3.727 116.548 120.300 -0.042 0.000 2.590 228 Y HA 0.226 4.776 4.550 -0.001 0.000 0.263 228 Y C -0.193 175.655 175.900 -0.086 0.000 1.069 228 Y CA -0.868 57.204 58.100 -0.047 0.000 1.242 228 Y CB -0.120 38.318 38.460 -0.035 0.000 1.357 228 Y HN -0.244 nan 8.280 nan 0.000 0.556 229 N N 0.466 119.173 118.700 0.012 0.000 3.886 229 N HA -0.128 4.612 4.740 -0.001 0.000 0.294 229 N C 0.049 175.501 175.510 -0.097 0.000 2.109 229 N CA 0.522 53.547 53.050 -0.042 0.000 2.630 229 N CB -0.290 38.180 38.487 -0.027 0.000 0.502 229 N HN 0.425 nan 8.380 nan 0.000 0.624 230 A N 1.725 124.465 122.820 -0.133 0.000 2.536 230 A HA 0.865 5.184 4.320 -0.001 0.000 0.219 230 A C 1.083 178.575 177.584 -0.153 0.000 1.926 230 A CA 1.508 53.425 52.037 -0.200 0.000 0.710 230 A CB -0.293 18.567 19.000 -0.233 0.000 1.364 230 A HN 1.451 nan 8.150 nan 0.000 0.522 231 G N -2.613 106.117 108.800 -0.116 0.000 2.313 231 G HA2 0.448 4.407 3.960 -0.001 0.000 0.296 231 G HA3 0.448 4.407 3.960 -0.001 0.000 0.296 231 G C -1.326 173.539 174.900 -0.059 0.000 1.356 231 G CA 0.169 45.219 45.100 -0.083 0.000 0.833 231 G HN 0.746 nan 8.290 nan 0.000 0.552 232 S N 0.618 116.292 115.700 -0.043 0.000 2.653 232 S HA 0.664 5.133 4.470 -0.001 0.000 0.272 232 S C -0.007 174.580 174.600 -0.021 0.000 1.221 232 S CA -0.496 57.687 58.200 -0.028 0.000 1.149 232 S CB 1.076 64.263 63.200 -0.022 0.000 1.029 232 S HN 0.792 nan 8.310 nan 0.000 0.481 233 L N 2.461 123.674 121.223 -0.017 0.000 4.483 233 L HA 0.373 4.712 4.340 -0.001 0.000 0.473 233 L C -0.768 176.100 176.870 -0.003 0.000 0.848 233 L CA 0.716 55.550 54.840 -0.011 0.000 1.991 233 L CB -0.264 41.786 42.059 -0.016 0.000 2.326 233 L HN 0.668 nan 8.230 nan 0.000 0.589 234 K N 0.993 121.393 120.400 -0.001 0.000 2.057 234 K HA 0.113 4.432 4.320 -0.001 0.000 0.383 234 K C -1.230 175.389 176.600 0.031 0.000 1.757 234 K CA 0.077 56.375 56.287 0.019 0.000 1.115 234 K CB -0.445 32.061 32.500 0.011 0.000 1.387 234 K HN 0.168 nan 8.250 nan 0.000 0.454 235 N N 4.018 122.753 118.700 0.057 0.000 3.301 235 N HA 0.113 4.852 4.740 -0.001 0.000 0.289 235 N C -1.341 174.306 175.510 0.227 0.000 1.343 235 N CA -0.364 52.730 53.050 0.075 0.000 1.136 235 N CB 0.394 38.891 38.487 0.016 0.000 1.402 235 N HN 0.445 nan 8.380 nan 0.000 0.516 236 H N 0.066 119.208 119.070 0.120 0.000 3.141 236 H HA 0.039 4.595 4.556 -0.001 0.000 0.309 236 H C -1.259 174.147 175.328 0.130 0.000 1.083 236 H CA -0.326 55.815 56.048 0.156 0.000 1.466 236 H CB 1.431 31.246 29.762 0.089 0.000 2.095 236 H HN 0.197 nan 8.280 nan 0.000 0.467 237 Q N 1.612 121.538 119.800 0.211 0.000 1.853 237 Q HA 0.170 4.509 4.340 -0.001 0.000 0.217 237 Q C -1.228 174.811 176.000 0.064 0.000 0.539 237 Q CA -0.320 55.483 55.803 0.000 0.000 0.634 237 Q CB 0.760 29.562 28.738 0.107 0.000 1.627 237 Q HN 0.530 nan 8.270 nan 0.000 0.174 238 E N 1.459 121.714 120.200 0.091 0.000 2.055 238 E HA 0.422 4.772 4.350 -0.001 0.000 0.274 238 E C -1.418 175.144 176.600 -0.064 0.000 0.949 238 E CA -0.248 56.175 56.400 0.039 0.000 0.775 238 E CB 0.689 30.407 29.700 0.030 0.000 1.097 238 E HN 0.275 nan 8.360 nan 0.000 0.404 239 V N 4.186 124.040 119.914 -0.101 0.000 2.513 239 V HA 0.278 4.398 4.120 -0.001 0.000 0.299 239 V C -0.003 175.967 176.094 -0.207 0.000 1.035 239 V CA -0.978 61.111 62.300 -0.352 0.000 0.889 239 V CB 1.918 33.522 31.823 -0.366 0.000 0.988 239 V HN 0.499 nan 8.190 nan 0.000 0.440 240 D N 4.128 124.387 120.400 -0.236 0.000 2.313 240 D HA 0.270 4.909 4.640 -0.001 0.000 0.239 240 D C 0.384 176.660 176.300 -0.039 0.000 1.142 240 D CA -0.356 53.593 54.000 -0.086 0.000 0.847 240 D CB 1.926 42.692 40.800 -0.057 0.000 1.082 240 D HN 0.361 nan 8.370 nan 0.000 0.480 241 M N 1.885 121.511 119.600 0.043 0.000 2.561 241 M HA 0.020 4.499 4.480 -0.001 0.000 0.238 241 M C 1.114 177.562 176.300 0.248 0.000 1.131 241 M CA 0.487 55.876 55.300 0.149 0.000 1.046 241 M CB -0.348 32.390 32.600 0.230 0.000 1.532 241 M HN 0.398 nan 8.290 nan 0.000 0.497 242 N N -2.188 116.626 118.700 0.190 0.000 2.227 242 N HA 0.144 4.884 4.740 -0.001 0.000 0.196 242 N C -0.138 175.547 175.510 0.291 0.000 1.142 242 N CA -0.271 52.947 53.050 0.279 0.000 0.887 242 N CB 1.025 39.616 38.487 0.173 0.000 1.022 242 N HN 0.143 nan 8.380 nan 0.000 0.500 243 V N 2.123 122.115 119.914 0.128 0.000 2.532 243 V HA 0.477 4.596 4.120 -0.001 0.000 0.294 243 V C -0.547 175.403 176.094 -0.240 0.000 1.036 243 V CA -0.696 61.604 62.300 0.000 0.000 0.876 243 V CB 1.267 33.148 31.823 0.096 0.000 1.012 243 V HN 0.149 nan 8.190 nan 0.000 0.432 244 V N 4.438 124.159 119.914 -0.321 0.000 3.204 244 V HA 0.838 4.957 4.120 -0.001 0.000 0.316 244 V C -0.507 175.398 176.094 -0.315 0.000 1.160 244 V CA -1.052 60.917 62.300 -0.551 0.000 1.044 244 V CB 2.165 33.501 31.823 -0.812 0.000 1.136 244 V HN 0.990 nan 8.190 nan 0.000 0.455 245 R N 0.670 121.010 120.500 -0.267 0.000 2.508 245 R HA 0.602 4.942 4.340 -0.001 0.000 0.283 245 R C -1.209 174.978 176.300 -0.188 0.000 1.120 245 R CA -0.628 55.362 56.100 -0.183 0.000 0.958 245 R CB 1.599 31.826 30.300 -0.123 0.000 1.215 245 R HN 0.888 nan 8.270 nan 0.000 0.427 246 I N 3.372 123.814 120.570 -0.213 0.000 2.618 246 I HA 0.059 4.229 4.170 -0.001 0.000 0.284 246 I C 0.256 176.144 176.117 -0.382 0.000 1.146 246 I CA -0.057 61.021 61.300 -0.370 0.000 1.425 246 I CB 0.775 38.471 38.000 -0.508 0.000 1.383 246 I HN 0.534 nan 8.210 nan 0.000 0.562 247 C N 8.120 127.147 119.300 -0.455 0.000 2.322 247 C HA 0.580 5.040 4.460 -0.001 0.000 0.324 247 C C -0.366 174.397 174.990 -0.378 0.000 1.249 247 C CA -0.757 58.100 59.018 -0.267 0.000 1.453 247 C CB -0.564 27.091 27.740 -0.142 0.000 2.145 247 C HN 0.583 nan 8.230 nan 0.000 0.466 248 F N 4.042 123.959 119.950 -0.055 0.000 2.397 248 F HA 0.632 5.158 4.527 -0.001 0.000 0.331 248 F C 0.762 176.560 175.800 -0.002 0.000 1.090 248 F CA -0.030 57.949 58.000 -0.036 0.000 1.065 248 F CB 1.126 40.114 39.000 -0.020 0.000 1.184 248 F HN 0.540 nan 8.300 nan 0.000 0.499 249 Q N 1.226 121.144 119.800 0.197 0.000 2.456 249 Q HA 0.877 5.216 4.340 -0.001 0.000 0.284 249 Q C -1.490 174.598 176.000 0.148 0.000 1.061 249 Q CA -1.467 54.411 55.803 0.124 0.000 0.799 249 Q CB 2.907 31.664 28.738 0.031 0.000 1.445 249 Q HN 0.755 nan 8.270 nan 0.000 0.411 250 A N 0.799 123.697 122.820 0.131 0.000 2.572 250 A HA 0.875 5.195 4.320 -0.001 0.000 0.295 250 A C -1.183 176.481 177.584 0.133 0.000 1.072 250 A CA -0.405 51.719 52.037 0.145 0.000 0.691 250 A CB 1.945 21.044 19.000 0.166 0.000 1.291 250 A HN 0.760 nan 8.150 nan 0.000 0.404 251 S N -0.156 115.626 115.700 0.136 0.000 2.596 251 S HA 0.916 5.385 4.470 -0.001 0.000 0.270 251 S C -1.021 173.657 174.600 0.130 0.000 1.155 251 S CA -0.366 57.869 58.200 0.059 0.000 0.827 251 S CB 1.349 64.548 63.200 -0.002 0.000 1.130 251 S HN 2.099 nan 8.310 nan 0.000 0.467 252 Y N -1.286 119.022 120.300 0.013 0.000 2.656 252 Y HA 0.819 5.369 4.550 -0.001 0.000 0.334 252 Y C -0.720 175.101 175.900 -0.133 0.000 1.179 252 Y CA -1.422 56.652 58.100 -0.044 0.000 1.050 252 Y CB 0.542 38.978 38.460 -0.041 0.000 1.308 252 Y HN 0.770 nan 8.280 nan 0.000 0.456 253 R N 0.779 121.299 120.500 0.033 0.000 2.602 253 R HA 0.635 4.974 4.340 -0.001 0.000 0.237 253 R C -1.402 174.879 176.300 -0.030 0.000 1.219 253 R CA -0.922 55.131 56.100 -0.079 0.000 1.121 253 R CB 0.717 31.005 30.300 -0.021 0.000 1.408 253 R HN 0.919 nan 8.270 nan 0.000 0.559 254 D N -1.015 119.354 120.400 -0.051 0.000 2.484 254 D HA 0.144 4.783 4.640 -0.001 0.000 0.206 254 D C -0.283 176.044 176.300 0.044 0.000 1.322 254 D CA -0.098 53.910 54.000 0.012 0.000 0.913 254 D CB 0.655 41.457 40.800 0.003 0.000 1.559 254 D HN 0.612 nan 8.370 nan 0.000 0.565 255 Q N 0.217 120.041 119.800 0.040 0.000 1.887 255 Q HA -0.321 4.018 4.340 -0.001 0.000 0.171 255 Q C 0.007 176.025 176.000 0.030 0.000 2.939 255 Q CA 1.890 57.717 55.803 0.040 0.000 0.197 255 Q CB -0.926 27.846 28.738 0.057 0.000 0.214 255 Q HN 0.533 nan 8.270 nan 0.000 0.365 256 Q N 0.280 120.106 119.800 0.044 0.000 2.331 256 Q HA 0.375 4.715 4.340 -0.001 0.000 0.267 256 Q C 1.033 177.025 176.000 -0.013 0.000 1.006 256 Q CA 0.662 56.475 55.803 0.016 0.000 0.818 256 Q CB 1.558 30.328 28.738 0.053 0.000 1.276 256 Q HN 0.389 nan 8.270 nan 0.000 0.450 257 G N 3.605 112.364 108.800 -0.069 0.000 2.984 257 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.239 257 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.239 257 G C 0.540 175.404 174.900 -0.059 0.000 1.090 257 G CA 1.117 46.164 45.100 -0.089 0.000 0.731 257 G HN 0.805 nan 8.290 nan 0.000 0.659 258 H N 0.903 119.977 119.070 0.007 0.000 3.188 258 H HA 0.012 4.568 4.556 -0.001 0.000 0.255 258 H C 1.139 176.461 175.328 -0.011 0.000 0.815 258 H CA 0.869 56.934 56.048 0.028 0.000 1.436 258 H CB -0.612 29.197 29.762 0.077 0.000 1.378 258 H HN 0.563 nan 8.280 nan 0.000 0.510 259 L N 3.587 124.869 121.223 0.099 0.000 2.399 259 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 259 L C -0.195 176.700 176.870 0.042 0.000 1.114 259 L CA -0.704 54.106 54.840 -0.051 0.000 0.804 259 L CB 1.228 43.261 42.059 -0.044 0.000 1.146 259 L HN 0.504 nan 8.230 nan 0.000 0.451 260 H N 1.980 120.803 119.070 -0.413 0.000 2.529 260 H HA 0.538 5.093 4.556 -0.001 0.000 0.348 260 H C -0.874 174.229 175.328 -0.374 0.000 1.152 260 H CA -1.132 54.640 56.048 -0.459 0.000 1.202 260 H CB 1.739 31.027 29.762 -0.789 0.000 1.562 260 H HN 0.518 nan 8.280 nan 0.000 0.515 261 R N 2.933 123.397 120.500 -0.059 0.000 2.320 261 R HA 0.203 4.542 4.340 -0.001 0.000 0.319 261 R C -0.364 175.962 176.300 0.044 0.000 0.969 261 R CA -0.617 55.475 56.100 -0.013 0.000 0.857 261 R CB 1.222 31.521 30.300 -0.002 0.000 1.160 261 R HN 0.567 nan 8.270 nan 0.000 0.491 262 M N 1.276 120.938 119.600 0.103 0.000 2.341 262 M HA 0.214 4.694 4.480 -0.001 0.000 0.336 262 M C -0.935 175.452 176.300 0.145 0.000 1.489 262 M CA -0.368 55.028 55.300 0.160 0.000 1.278 262 M CB 0.118 32.867 32.600 0.248 0.000 1.657 262 M HN 0.307 nan 8.290 nan 0.000 0.455 263 D N 4.260 124.736 120.400 0.125 0.000 3.888 263 D HA -0.129 4.510 4.640 -0.001 0.000 0.110 263 D C -2.372 174.021 176.300 0.155 0.000 0.927 263 D CA 0.594 54.674 54.000 0.133 0.000 0.508 263 D CB -0.180 40.694 40.800 0.125 0.000 1.015 263 D HN 0.454 nan 8.370 nan 0.000 0.499 264 P HA 0.240 nan 4.420 nan 0.000 0.271 264 P C -0.306 177.131 177.300 0.227 0.000 1.216 264 P CA -0.325 62.886 63.100 0.185 0.000 0.776 264 P CB 0.556 32.390 31.700 0.225 0.000 0.881 265 I N 3.432 124.136 120.570 0.224 0.000 2.418 265 I HA 0.210 4.380 4.170 -0.001 0.000 0.287 265 I C 0.062 176.325 176.117 0.243 0.000 1.008 265 I CA -0.475 60.961 61.300 0.226 0.000 1.104 265 I CB 0.957 39.083 38.000 0.209 0.000 1.264 265 I HN 0.168 nan 8.210 nan 0.000 0.438 266 L N 4.397 125.725 121.223 0.175 0.000 2.468 266 L HA 0.541 4.881 4.340 -0.001 0.000 0.254 266 L C 0.625 177.576 176.870 0.136 0.000 1.171 266 L CA 0.163 55.066 54.840 0.104 0.000 0.809 266 L CB 1.550 43.624 42.059 0.025 0.000 1.155 266 L HN 0.813 nan 8.230 nan 0.000 0.473 267 S N -0.189 115.560 115.700 0.082 0.000 2.709 267 S HA 0.463 4.933 4.470 -0.001 0.000 0.302 267 S C -0.600 174.022 174.600 0.036 0.000 1.127 267 S CA -0.857 57.405 58.200 0.103 0.000 0.905 267 S CB 2.018 65.300 63.200 0.136 0.000 1.151 267 S HN 0.412 nan 8.310 nan 0.000 0.510 268 E N 2.004 122.225 120.200 0.034 0.000 2.376 268 E HA 0.367 4.716 4.350 -0.001 0.000 0.266 268 E C -2.544 174.019 176.600 -0.062 0.000 1.009 268 E CA -1.734 54.669 56.400 0.006 0.000 0.902 268 E CB 0.154 29.866 29.700 0.021 0.000 0.972 268 E HN 0.367 nan 8.360 nan 0.000 0.439 269 P HA -0.110 nan 4.420 nan 0.000 0.259 269 P C -1.003 175.997 177.300 -0.501 0.000 1.163 269 P CA 0.332 63.247 63.100 -0.309 0.000 0.760 269 P CB 0.429 31.937 31.700 -0.319 0.000 0.762 270 V N 5.785 125.428 119.914 -0.452 0.000 2.427 270 V HA 0.309 4.428 4.120 -0.001 0.000 0.286 270 V C -0.210 175.619 176.094 -0.442 0.000 1.034 270 V CA -0.278 61.818 62.300 -0.340 0.000 0.893 270 V CB 0.454 32.223 31.823 -0.090 0.000 0.982 270 V HN 0.405 nan 8.190 nan 0.000 0.452 271 Y N 1.363 121.635 120.300 -0.047 0.000 2.446 271 Y HA 0.463 5.013 4.550 -0.001 0.000 0.338 271 Y C 0.233 175.945 175.900 -0.313 0.000 1.055 271 Y CA -0.927 57.113 58.100 -0.099 0.000 1.101 271 Y CB 1.419 39.837 38.460 -0.070 0.000 1.221 271 Y HN 0.534 nan 8.280 nan 0.000 0.460 272 D N 1.805 122.072 120.400 -0.222 0.000 2.308 272 D HA 0.047 4.687 4.640 -0.001 0.000 0.251 272 D C 0.744 176.897 176.300 -0.244 0.000 1.127 272 D CA -0.069 53.595 54.000 -0.561 0.000 0.876 272 D CB 1.342 41.899 40.800 -0.404 0.000 1.176 272 D HN 0.596 nan 8.370 nan 0.000 0.446 273 K N 2.814 123.060 120.400 -0.258 0.000 2.362 273 K HA -0.097 4.223 4.320 -0.001 0.000 0.200 273 K C 1.398 177.951 176.600 -0.079 0.000 1.046 273 K CA 0.899 57.108 56.287 -0.129 0.000 0.952 273 K CB 0.201 32.632 32.500 -0.115 0.000 0.753 273 K HN 0.406 nan 8.250 nan 0.000 0.466 274 K N -1.305 119.052 120.400 -0.071 0.000 2.352 274 K HA 0.073 4.393 4.320 -0.001 0.000 0.194 274 K C 1.344 177.947 176.600 0.005 0.000 1.038 274 K CA 0.402 56.681 56.287 -0.015 0.000 1.023 274 K CB 0.316 32.829 32.500 0.021 0.000 0.840 274 K HN -0.140 nan 8.250 nan 0.000 0.519 275 S N 1.694 117.395 115.700 0.001 0.000 2.954 275 S HA -0.057 4.412 4.470 -0.001 0.000 0.234 275 S C 0.887 175.487 174.600 0.000 0.000 0.978 275 S CA 0.892 59.107 58.200 0.024 0.000 1.045 275 S CB -1.318 61.910 63.200 0.048 0.000 0.807 275 S HN 0.597 nan 8.310 nan 0.000 0.508 276 T N 2.748 117.295 114.554 -0.011 0.000 12.652 276 T HA -0.463 3.886 4.350 -0.001 0.000 0.418 276 T C 1.218 175.897 174.700 -0.036 0.000 1.442 276 T CA 3.060 65.147 62.100 -0.022 0.000 2.373 276 T CB -2.301 66.558 68.868 -0.015 0.000 2.832 276 T HN 0.925 nan 8.240 nan 0.000 0.758 277 N N 0.200 118.880 118.700 -0.033 0.000 2.405 277 N HA -0.035 4.705 4.740 -0.001 0.000 0.189 277 N C 1.367 176.825 175.510 -0.088 0.000 1.021 277 N CA 2.218 55.238 53.050 -0.050 0.000 0.891 277 N CB -0.586 37.879 38.487 -0.037 0.000 0.955 277 N HN 0.546 nan 8.380 nan 0.000 0.443 278 T N -0.859 113.644 114.554 -0.086 0.000 3.228 278 T HA 0.232 4.582 4.350 -0.001 0.000 0.278 278 T C -0.233 174.398 174.700 -0.114 0.000 1.014 278 T CA -0.370 61.639 62.100 -0.151 0.000 0.904 278 T CB -0.526 68.287 68.868 -0.091 0.000 1.110 278 T HN 0.467 nan 8.240 nan 0.000 0.541 279 S N 0.999 116.649 115.700 -0.083 0.000 2.638 279 S HA 0.539 5.009 4.470 -0.001 0.000 0.298 279 S C -0.261 174.305 174.600 -0.057 0.000 1.111 279 S CA -0.939 57.224 58.200 -0.061 0.000 1.027 279 S CB 1.218 64.388 63.200 -0.050 0.000 1.064 279 S HN 0.543 nan 8.310 nan 0.000 0.525 280 E N 1.869 122.046 120.200 -0.039 0.000 2.366 280 E HA 0.318 4.668 4.350 -0.001 0.000 0.266 280 E C -0.848 175.737 176.600 -0.026 0.000 1.015 280 E CA -0.698 55.685 56.400 -0.028 0.000 0.906 280 E CB -0.096 29.594 29.700 -0.017 0.000 0.979 280 E HN 0.416 nan 8.360 nan 0.000 0.443 281 L N 3.412 124.623 121.223 -0.020 0.000 2.452 281 L HA 0.384 4.724 4.340 -0.001 0.000 0.267 281 L C 0.635 177.500 176.870 -0.009 0.000 1.188 281 L CA 0.367 55.197 54.840 -0.017 0.000 0.821 281 L CB 0.110 42.163 42.059 -0.010 0.000 1.102 281 L HN 0.599 nan 8.230 nan 0.000 0.470 282 R N 1.909 122.401 120.500 -0.014 0.000 2.663 282 R HA 0.627 4.967 4.340 -0.001 0.000 0.267 282 R C -1.494 174.797 176.300 -0.016 0.000 1.038 282 R CA -0.788 55.306 56.100 -0.009 0.000 0.886 282 R CB 1.973 32.267 30.300 -0.010 0.000 1.249 282 R HN 0.456 nan 8.270 nan 0.000 0.463 283 I N 1.736 122.300 120.570 -0.010 0.000 2.390 283 I HA 0.187 4.357 4.170 -0.001 0.000 0.283 283 I C 0.816 176.930 176.117 -0.005 0.000 1.016 283 I CA -0.585 60.706 61.300 -0.016 0.000 1.151 283 I CB 1.340 39.329 38.000 -0.018 0.000 1.293 283 I HN 0.726 nan 8.210 nan 0.000 0.458 284 C N 4.532 123.829 119.300 -0.005 0.000 3.954 284 C HA -0.055 4.405 4.460 -0.001 0.000 0.296 284 C C 1.852 176.848 174.990 0.009 0.000 1.240 284 C CA 0.690 59.709 59.018 0.002 0.000 1.821 284 C CB -0.623 27.119 27.740 0.003 0.000 2.078 284 C HN 0.771 nan 8.230 nan 0.000 0.434 285 R N -0.505 120.004 120.500 0.014 0.000 2.751 285 R HA 0.810 5.150 4.340 -0.001 0.000 0.217 285 R C -0.972 175.344 176.300 0.027 0.000 1.436 285 R CA -0.381 55.732 56.100 0.022 0.000 1.006 285 R CB 0.656 30.971 30.300 0.026 0.000 2.065 285 R HN 0.574 nan 8.270 nan 0.000 0.525 286 I N 0.359 120.951 120.570 0.036 0.000 2.728 286 I HA 0.013 4.182 4.170 -0.001 0.000 0.286 286 I C -0.136 176.001 176.117 0.034 0.000 1.623 286 I CA -0.327 60.998 61.300 0.043 0.000 1.048 286 I CB 1.602 39.616 38.000 0.023 0.000 1.474 286 I HN 0.931 nan 8.210 nan 0.000 0.439 287 N N 5.280 124.004 118.700 0.040 0.000 2.053 287 N HA -0.224 4.515 4.740 -0.001 0.000 0.200 287 N C -0.186 175.310 175.510 -0.024 0.000 1.041 287 N CA 2.255 55.299 53.050 -0.010 0.000 0.882 287 N CB 0.146 38.595 38.487 -0.063 0.000 1.080 287 N HN 0.637 nan 8.380 nan 0.000 0.481 288 K N -0.476 119.912 120.400 -0.019 0.000 2.536 288 K HA 0.125 4.445 4.320 -0.001 0.000 0.269 288 K C -0.922 175.764 176.600 0.143 0.000 0.965 288 K CA -0.647 55.664 56.287 0.039 0.000 0.860 288 K CB 1.627 34.144 32.500 0.028 0.000 1.423 288 K HN 0.334 nan 8.250 nan 0.000 0.438 289 E N 0.311 120.640 120.200 0.216 0.000 2.526 289 E HA 0.055 4.405 4.350 -0.001 0.000 0.208 289 E C 0.405 177.144 176.600 0.231 0.000 0.997 289 E CA -0.247 56.399 56.400 0.411 0.000 0.961 289 E CB 0.851 30.680 29.700 0.215 0.000 1.030 289 E HN 0.479 nan 8.360 nan 0.000 0.483 290 S N 0.762 116.562 115.700 0.168 0.000 2.407 290 S HA 0.421 4.890 4.470 -0.001 0.000 0.160 290 S C 1.010 175.597 174.600 -0.021 0.000 1.066 290 S CA 0.927 59.128 58.200 0.001 0.000 1.501 290 S CB -0.605 62.611 63.200 0.027 0.000 0.675 290 S HN 0.621 nan 8.310 nan 0.000 0.421 291 G N 2.039 110.900 108.800 0.101 0.000 3.051 291 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 291 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 291 G C -2.580 172.376 174.900 0.094 0.000 1.461 291 G CA -0.290 44.903 45.100 0.154 0.000 1.129 291 G HN 0.490 nan 8.290 nan 0.000 0.601 292 P HA 0.098 nan 4.420 nan 0.000 0.304 292 P C 1.630 179.122 177.300 0.321 0.000 1.332 292 P CA 1.968 65.163 63.100 0.157 0.000 0.807 292 P CB 0.198 31.976 31.700 0.129 0.000 1.545 293 C N -6.534 112.937 119.300 0.286 0.000 4.100 293 C HA 0.193 4.653 4.460 -0.001 0.000 0.393 293 C C 2.255 177.317 174.990 0.120 0.000 1.619 293 C CA 0.816 60.009 59.018 0.291 0.000 1.976 293 C CB -1.380 26.376 27.740 0.027 0.000 2.992 293 C HN 0.517 nan 8.230 nan 0.000 0.694 294 T N 0.204 114.831 114.554 0.121 0.000 2.614 294 T HA 0.405 4.755 4.350 -0.001 0.000 0.263 294 T C 1.265 176.029 174.700 0.107 0.000 1.055 294 T CA 2.029 64.175 62.100 0.075 0.000 1.162 294 T CB -1.055 67.850 68.868 0.062 0.000 0.863 294 T HN 2.180 nan 8.240 nan 0.000 0.414 295 G N -0.975 107.911 108.800 0.143 0.000 2.354 295 G HA2 0.449 4.409 3.960 -0.001 0.000 0.582 295 G HA3 0.449 4.409 3.960 -0.001 0.000 0.582 295 G C 0.436 175.388 174.900 0.086 0.000 1.316 295 G CA 0.067 45.247 45.100 0.133 0.000 0.995 295 G HN 1.685 nan 8.290 nan 0.000 0.573 296 G N -1.020 107.821 108.800 0.068 0.000 2.160 296 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.244 296 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.244 296 G C 0.163 175.084 174.900 0.035 0.000 1.022 296 G CA 1.379 46.509 45.100 0.050 0.000 0.741 296 G HN 1.094 nan 8.290 nan 0.000 0.508 297 E N 0.312 120.526 120.200 0.024 0.000 2.081 297 E HA 0.351 4.700 4.350 -0.001 0.000 0.276 297 E C 0.183 176.736 176.600 -0.079 0.000 0.950 297 E CA -0.575 55.822 56.400 -0.005 0.000 0.776 297 E CB 0.500 30.219 29.700 0.032 0.000 1.094 297 E HN 0.414 nan 8.360 nan 0.000 0.402 298 E N 4.629 124.791 120.200 -0.063 0.000 2.406 298 E HA 0.021 4.371 4.350 -0.001 0.000 0.258 298 E C -0.867 175.639 176.600 -0.156 0.000 1.043 298 E CA 0.094 56.450 56.400 -0.072 0.000 0.929 298 E CB 0.401 30.108 29.700 0.011 0.000 0.969 298 E HN 0.334 nan 8.360 nan 0.000 0.462 299 L N 6.184 127.215 121.223 -0.319 0.000 2.343 299 L HA 0.298 4.638 4.340 -0.001 0.000 0.278 299 L C -0.587 176.221 176.870 -0.104 0.000 0.996 299 L CA -0.525 54.085 54.840 -0.382 0.000 0.831 299 L CB 0.906 42.495 42.059 -0.784 0.000 1.232 299 L HN 0.655 nan 8.230 nan 0.000 0.413 300 Y N 4.031 124.245 120.300 -0.145 0.000 2.336 300 Y HA 0.284 4.834 4.550 -0.001 0.000 0.331 300 Y C 0.421 176.348 175.900 0.045 0.000 1.211 300 Y CA -0.640 57.444 58.100 -0.026 0.000 1.346 300 Y CB 1.765 40.206 38.460 -0.032 0.000 1.271 300 Y HN 0.382 nan 8.280 nan 0.000 0.538 301 L N 5.000 126.340 121.223 0.195 0.000 2.529 301 L HA 0.264 4.603 4.340 -0.001 0.000 0.260 301 L C -1.765 175.118 176.870 0.022 0.000 0.997 301 L CA -0.973 53.939 54.840 0.121 0.000 0.885 301 L CB 0.773 42.920 42.059 0.147 0.000 1.185 301 L HN 0.545 nan 8.230 nan 0.000 0.442 302 L N 5.024 126.266 121.223 0.031 0.000 2.433 302 L HA 0.245 4.584 4.340 -0.001 0.000 0.284 302 L C 0.498 177.362 176.870 -0.011 0.000 1.120 302 L CA 0.215 55.060 54.840 0.009 0.000 0.879 302 L CB 0.030 42.106 42.059 0.028 0.000 1.232 302 L HN 0.621 nan 8.230 nan 0.000 0.454 303 C N 0.192 119.471 119.300 -0.034 0.000 2.564 303 C HA 0.752 5.212 4.460 -0.001 0.000 0.381 303 C C 0.422 175.391 174.990 -0.035 0.000 1.297 303 C CA -1.009 57.984 59.018 -0.041 0.000 1.846 303 C CB 1.504 29.203 27.740 -0.069 0.000 2.198 303 C HN 0.639 nan 8.230 nan 0.000 0.507 304 D N -0.078 120.301 120.400 -0.034 0.000 2.451 304 D HA 0.324 4.964 4.640 -0.001 0.000 0.259 304 D C -0.421 175.857 176.300 -0.038 0.000 1.201 304 D CA -0.218 53.764 54.000 -0.030 0.000 1.028 304 D CB 0.374 41.159 40.800 -0.025 0.000 1.095 304 D HN 0.595 nan 8.370 nan 0.000 0.539 305 K N -0.012 120.367 120.400 -0.034 0.000 2.477 305 K HA 0.178 4.498 4.320 -0.001 0.000 0.275 305 K C -1.043 175.534 176.600 -0.039 0.000 1.054 305 K CA 0.457 56.722 56.287 -0.036 0.000 1.135 305 K CB -0.317 32.166 32.500 -0.029 0.000 0.854 305 K HN 0.157 nan 8.250 nan 0.000 0.484 306 V N 4.488 124.376 119.914 -0.043 0.000 3.000 306 V HA 0.200 4.320 4.120 -0.001 0.000 0.300 306 V C -1.508 174.565 176.094 -0.035 0.000 1.251 306 V CA -0.796 61.480 62.300 -0.040 0.000 0.972 306 V CB 2.188 33.982 31.823 -0.048 0.000 1.065 306 V HN 0.855 nan 8.190 nan 0.000 0.431 307 Q N 4.322 124.107 119.800 -0.025 0.000 2.296 307 Q HA 0.258 4.597 4.340 -0.001 0.000 0.262 307 Q C 1.033 177.032 176.000 -0.002 0.000 0.981 307 Q CA -0.085 55.709 55.803 -0.015 0.000 0.905 307 Q CB 0.982 29.712 28.738 -0.013 0.000 1.186 307 Q HN 0.762 nan 8.270 nan 0.000 0.399 308 K N 1.099 121.500 120.400 0.002 0.000 2.360 308 K HA -0.192 4.128 4.320 -0.001 0.000 0.201 308 K C -0.121 176.508 176.600 0.049 0.000 1.046 308 K CA 1.424 57.728 56.287 0.029 0.000 0.940 308 K CB 0.143 32.656 32.500 0.022 0.000 0.748 308 K HN 0.458 nan 8.250 nan 0.000 0.465 309 E N 1.038 121.253 120.200 0.025 0.000 2.496 309 E HA 0.110 4.459 4.350 -0.001 0.000 0.202 309 E C -0.641 175.964 176.600 0.008 0.000 1.021 309 E CA -0.009 56.402 56.400 0.019 0.000 1.015 309 E CB 0.729 30.434 29.700 0.008 0.000 1.102 309 E HN 0.431 nan 8.360 nan 0.000 0.452 310 D N -0.184 120.224 120.400 0.014 0.000 3.244 310 D HA 0.111 4.750 4.640 -0.001 0.000 0.292 310 D C -1.246 175.056 176.300 0.004 0.000 1.652 310 D CA -0.268 53.731 54.000 -0.002 0.000 0.803 310 D CB 0.100 40.892 40.800 -0.012 0.000 1.390 310 D HN 0.094 nan 8.370 nan 0.000 0.528 311 I N 1.392 121.987 120.570 0.042 0.000 2.608 311 I HA 0.726 4.896 4.170 -0.001 0.000 0.295 311 I C -1.127 175.079 176.117 0.148 0.000 1.049 311 I CA -0.572 60.763 61.300 0.059 0.000 1.063 311 I CB 1.907 39.931 38.000 0.041 0.000 1.248 311 I HN 0.160 nan 8.210 nan 0.000 0.424 312 S N 5.709 121.452 115.700 0.072 0.000 2.556 312 S HA 0.785 5.255 4.470 -0.001 0.000 0.271 312 S C -1.310 173.257 174.600 -0.055 0.000 1.135 312 S CA -0.796 57.438 58.200 0.057 0.000 0.858 312 S CB 1.608 64.749 63.200 -0.098 0.000 1.114 312 S HN 0.815 nan 8.310 nan 0.000 0.468 313 V N 2.176 122.051 119.914 -0.065 0.000 2.444 313 V HA 0.820 4.940 4.120 -0.001 0.000 0.294 313 V C -0.756 175.193 176.094 -0.243 0.000 1.022 313 V CA -0.485 61.642 62.300 -0.289 0.000 0.850 313 V CB 1.104 32.605 31.823 -0.538 0.000 0.992 313 V HN 1.366 nan 8.190 nan 0.000 0.426 314 V N 4.423 124.050 119.914 -0.478 0.000 2.540 314 V HA 0.690 4.810 4.120 -0.001 0.000 0.302 314 V C -0.713 175.223 176.094 -0.264 0.000 1.035 314 V CA -0.735 61.360 62.300 -0.341 0.000 0.873 314 V CB 1.387 32.900 31.823 -0.515 0.000 0.992 314 V HN 0.649 nan 8.190 nan 0.000 0.428 315 F N 2.361 122.209 119.950 -0.170 0.000 2.410 315 F HA 0.701 5.228 4.527 -0.000 0.000 0.348 315 F C 1.001 176.840 175.800 0.065 0.000 1.106 315 F CA 0.119 58.170 58.000 0.085 0.000 1.163 315 F CB 1.478 40.670 39.000 0.319 0.000 1.129 315 F HN 0.655 nan 8.300 nan 0.000 0.516 316 S N 0.889 116.870 115.700 0.468 0.000 2.664 316 S HA 0.899 5.369 4.470 -0.001 0.000 0.304 316 S C -0.119 174.837 174.600 0.594 0.000 1.099 316 S CA -0.303 58.175 58.200 0.463 0.000 1.003 316 S CB 1.892 65.365 63.200 0.455 0.000 1.092 316 S HN 0.749 nan 8.310 nan 0.000 0.525 317 T N 0.541 115.444 114.554 0.582 0.000 2.659 317 T HA 0.426 4.775 4.350 -0.001 0.000 0.289 317 T C -1.121 173.809 174.700 0.383 0.000 1.480 317 T CA -0.468 61.932 62.100 0.500 0.000 1.039 317 T CB -0.179 69.077 68.868 0.646 0.000 1.886 317 T HN 0.699 nan 8.240 nan 0.000 0.444 318 A N 2.152 125.167 122.820 0.325 0.000 2.618 318 A HA 0.468 4.788 4.320 -0.001 0.000 0.293 318 A C 1.172 178.914 177.584 0.264 0.000 1.413 318 A CA 0.771 52.947 52.037 0.232 0.000 1.074 318 A CB -1.611 17.491 19.000 0.171 0.000 1.087 318 A HN 2.062 nan 8.150 nan 0.000 0.553 319 S N -0.200 115.637 115.700 0.229 0.000 3.350 319 S HA -0.223 4.246 4.470 -0.001 0.000 0.341 319 S C -0.176 174.599 174.600 0.291 0.000 1.176 319 S CA 1.586 59.909 58.200 0.206 0.000 0.972 319 S CB -2.436 60.854 63.200 0.150 0.000 0.953 319 S HN 1.539 nan 8.310 nan 0.000 0.565 320 W N 1.751 123.144 121.300 0.155 0.000 2.516 320 W HA 0.697 5.357 4.660 -0.001 0.000 0.343 320 W C 0.032 176.674 176.519 0.204 0.000 1.094 320 W CA -0.705 56.746 57.345 0.177 0.000 1.250 320 W CB 1.084 30.696 29.460 0.254 0.000 1.308 320 W HN 0.368 nan 8.180 nan 0.000 0.588 321 E N 3.601 123.442 120.200 -0.597 0.000 3.011 321 E HA 0.294 4.643 4.350 -0.001 0.000 0.315 321 E C -0.752 175.370 176.600 -0.796 0.000 1.176 321 E CA -0.316 55.761 56.400 -0.538 0.000 0.819 321 E CB -0.154 29.446 29.700 -0.167 0.000 1.508 321 E HN 0.623 nan 8.360 nan 0.000 0.381 322 G N 3.330 111.318 108.800 -1.354 0.000 2.320 322 G HA2 0.330 4.290 3.960 -0.001 0.000 0.300 322 G HA3 0.330 4.290 3.960 -0.001 0.000 0.300 322 G C -0.207 174.508 174.900 -0.308 0.000 1.126 322 G CA -0.734 43.906 45.100 -0.767 0.000 0.896 322 G HN 0.388 nan 8.290 nan 0.000 0.436 323 R N 2.237 122.638 120.500 -0.165 0.000 2.294 323 R HA 0.688 5.028 4.340 -0.001 0.000 0.319 323 R C 0.072 176.376 176.300 0.006 0.000 0.984 323 R CA -0.602 55.463 56.100 -0.059 0.000 0.861 323 R CB 1.422 31.647 30.300 -0.125 0.000 1.104 323 R HN 0.418 nan 8.270 nan 0.000 0.451 324 A N 2.793 125.710 122.820 0.161 0.000 2.425 324 A HA 0.136 4.455 4.320 -0.001 0.000 0.242 324 A C -0.294 177.358 177.584 0.112 0.000 1.077 324 A CA -0.422 51.758 52.037 0.238 0.000 0.781 324 A CB 0.131 19.526 19.000 0.659 0.000 1.020 324 A HN 0.901 nan 8.150 nan 0.000 0.494 325 D N -0.951 119.515 120.400 0.110 0.000 2.253 325 D HA 0.646 5.285 4.640 -0.001 0.000 0.249 325 D C -0.550 175.839 176.300 0.147 0.000 1.049 325 D CA -0.307 53.673 54.000 -0.035 0.000 0.929 325 D CB 0.769 41.566 40.800 -0.004 0.000 1.176 325 D HN 0.867 nan 8.370 nan 0.000 0.437 326 F N -1.760 118.230 119.950 0.066 0.000 2.735 326 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 326 F C -1.158 174.660 175.800 0.029 0.000 1.093 326 F CA -1.307 56.734 58.000 0.069 0.000 0.989 326 F CB -0.151 38.913 39.000 0.108 0.000 1.246 326 F HN 0.445 nan 8.300 nan 0.000 0.463 327 S N 1.776 117.646 115.700 0.282 0.000 2.632 327 S HA 0.340 4.809 4.470 -0.001 0.000 0.271 327 S C 0.516 175.269 174.600 0.256 0.000 1.260 327 S CA -0.381 57.924 58.200 0.174 0.000 1.010 327 S CB 1.716 64.976 63.200 0.100 0.000 0.965 327 S HN 0.853 nan 8.310 nan 0.000 0.534 328 Q N 0.788 120.685 119.800 0.162 0.000 2.308 328 Q HA -0.131 4.208 4.340 -0.001 0.000 0.209 328 Q C 2.056 178.113 176.000 0.094 0.000 0.985 328 Q CA 1.400 57.286 55.803 0.139 0.000 0.881 328 Q CB -0.586 28.198 28.738 0.078 0.000 0.917 328 Q HN 0.930 nan 8.270 nan 0.000 0.443 329 A N 0.927 123.797 122.820 0.083 0.000 2.239 329 A HA -0.127 4.193 4.320 -0.001 0.000 0.209 329 A C 1.121 178.732 177.584 0.045 0.000 1.171 329 A CA 0.912 52.983 52.037 0.056 0.000 0.768 329 A CB 0.078 19.107 19.000 0.047 0.000 0.790 329 A HN 0.203 nan 8.150 nan 0.000 0.478 330 D N -0.624 119.810 120.400 0.056 0.000 2.327 330 D HA 0.077 4.717 4.640 -0.001 0.000 0.205 330 D C 0.150 176.407 176.300 -0.071 0.000 0.989 330 D CA 0.426 54.423 54.000 -0.005 0.000 0.873 330 D CB 0.259 41.083 40.800 0.040 0.000 0.955 330 D HN 0.161 nan 8.370 nan 0.000 0.515 331 V N 2.492 122.378 119.914 -0.047 0.000 2.370 331 V HA -0.010 4.109 4.120 -0.001 0.000 0.257 331 V C 0.016 176.111 176.094 0.002 0.000 1.064 331 V CA -0.368 61.888 62.300 -0.074 0.000 0.975 331 V CB -0.091 31.692 31.823 -0.066 0.000 1.067 331 V HN 0.098 nan 8.190 nan 0.000 0.485 332 H N 7.282 126.282 119.070 -0.117 0.000 3.089 332 H HA 0.265 4.821 4.556 -0.001 0.000 0.262 332 H C 0.978 176.265 175.328 -0.069 0.000 1.160 332 H CA -0.242 55.751 56.048 -0.091 0.000 1.482 332 H CB -0.191 29.503 29.762 -0.113 0.000 1.511 332 H HN 0.538 nan 8.280 nan 0.000 0.483 333 R N 4.000 124.321 120.500 -0.299 0.000 3.516 333 R HA -0.307 4.033 4.340 -0.001 0.000 0.271 333 R C 0.183 176.388 176.300 -0.159 0.000 1.098 333 R CA 1.046 56.979 56.100 -0.278 0.000 0.732 333 R CB -2.555 27.479 30.300 -0.443 0.000 1.152 333 R HN 1.045 nan 8.270 nan 0.000 0.455 334 Q N -2.543 117.194 119.800 -0.105 0.000 2.393 334 Q HA -0.264 4.076 4.340 -0.001 0.000 0.235 334 Q C 0.813 176.769 176.000 -0.073 0.000 0.823 334 Q CA 1.838 57.595 55.803 -0.076 0.000 1.284 334 Q CB -1.505 27.196 28.738 -0.061 0.000 1.669 334 Q HN 0.703 nan 8.270 nan 0.000 0.597 335 I N -5.001 115.523 120.570 -0.077 0.000 4.240 335 I HA 0.600 4.770 4.170 -0.001 0.000 0.331 335 I C 0.383 176.477 176.117 -0.038 0.000 1.381 335 I CA 0.221 61.488 61.300 -0.054 0.000 1.136 335 I CB 1.421 39.393 38.000 -0.047 0.000 1.137 335 I HN 0.140 nan 8.210 nan 0.000 0.411 336 A N 1.743 124.539 122.820 -0.040 0.000 2.684 336 A HA 0.701 5.021 4.320 -0.001 0.000 0.289 336 A C -0.761 176.755 177.584 -0.114 0.000 1.139 336 A CA -0.215 51.792 52.037 -0.050 0.000 0.793 336 A CB 0.074 19.069 19.000 -0.009 0.000 1.334 336 A HN 0.204 nan 8.150 nan 0.000 0.408 337 I N 2.139 122.606 120.570 -0.172 0.000 2.416 337 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 337 I C -0.268 175.730 176.117 -0.200 0.000 1.051 337 I CA -0.458 60.659 61.300 -0.305 0.000 1.375 337 I CB 1.534 39.231 38.000 -0.505 0.000 1.407 337 I HN 0.274 nan 8.210 nan 0.000 0.516 338 V N 7.866 127.651 119.914 -0.215 0.000 2.459 338 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 338 V C -0.483 175.694 176.094 0.138 0.000 1.029 338 V CA -0.373 61.891 62.300 -0.060 0.000 0.874 338 V CB 1.423 33.051 31.823 -0.324 0.000 0.985 338 V HN 0.570 nan 8.190 nan 0.000 0.438 339 F N 3.141 123.061 119.950 -0.050 0.000 2.643 339 F HA 0.847 5.373 4.527 -0.001 0.000 0.314 339 F C -0.868 175.015 175.800 0.137 0.000 1.096 339 F CA -2.170 55.884 58.000 0.089 0.000 0.953 339 F CB 1.355 40.456 39.000 0.170 0.000 1.345 339 F HN 0.153 nan 8.300 nan 0.000 0.468 340 K N 1.163 121.694 120.400 0.219 0.000 2.201 340 K HA 0.444 4.763 4.320 -0.001 0.000 0.278 340 K C -0.383 176.272 176.600 0.092 0.000 1.027 340 K CA -0.444 55.889 56.287 0.076 0.000 0.909 340 K CB 1.113 33.682 32.500 0.115 0.000 1.062 340 K HN 0.823 nan 8.250 nan 0.000 0.465 341 T N 1.819 116.362 114.554 -0.020 0.000 2.888 341 T HA 0.217 4.566 4.350 -0.001 0.000 0.301 341 T C -1.980 172.732 174.700 0.021 0.000 1.001 341 T CA -1.368 60.733 62.100 0.003 0.000 1.147 341 T CB 0.461 69.343 68.868 0.023 0.000 0.931 341 T HN 0.315 nan 8.240 nan 0.000 0.541 342 P HA 0.417 nan 4.420 nan 0.000 0.278 342 P C -2.711 174.659 177.300 0.117 0.000 1.266 342 P CA -2.057 61.035 63.100 -0.013 0.000 0.807 342 P CB 0.250 31.891 31.700 -0.097 0.000 1.094 343 P HA 0.188 nan 4.420 nan 0.000 0.282 343 P C -1.133 176.263 177.300 0.160 0.000 1.259 343 P CA -0.191 62.977 63.100 0.113 0.000 0.826 343 P CB 0.580 32.314 31.700 0.057 0.000 1.064 344 Y N 0.469 120.549 120.300 -0.366 0.000 2.376 344 Y HA 0.184 4.734 4.550 -0.000 0.000 0.325 344 Y C 0.877 176.423 175.900 -0.591 0.000 1.199 344 Y CA -1.344 56.315 58.100 -0.736 0.000 1.206 344 Y CB 0.768 38.478 38.460 -1.249 0.000 1.229 344 Y HN 0.457 nan 8.280 nan 0.000 0.480 345 E N 5.503 124.645 120.200 -1.764 0.000 2.901 345 E HA -0.149 4.200 4.350 -0.001 0.000 0.225 345 E C -0.432 175.632 176.600 -0.894 0.000 1.184 345 E CA 0.637 56.301 56.400 -1.228 0.000 0.933 345 E CB -0.657 28.174 29.700 -1.447 0.000 1.021 345 E HN 0.630 nan 8.360 nan 0.000 0.517 346 D N 3.259 123.376 120.400 -0.472 0.000 6.046 346 D HA -0.231 4.408 4.640 -0.001 0.000 0.178 346 D C -0.464 175.653 176.300 -0.305 0.000 1.205 346 D CA 0.433 54.253 54.000 -0.301 0.000 0.863 346 D CB -0.074 40.610 40.800 -0.192 0.000 1.299 346 D HN 0.114 nan 8.370 nan 0.000 0.724 347 L N 1.087 122.151 121.223 -0.265 0.000 2.409 347 L HA 0.275 4.615 4.340 -0.001 0.000 0.262 347 L C 0.737 177.553 176.870 -0.089 0.000 0.992 347 L CA -0.498 54.242 54.840 -0.168 0.000 0.817 347 L CB 2.021 44.005 42.059 -0.126 0.000 1.350 347 L HN 0.317 nan 8.230 nan 0.000 0.411 348 E N 2.281 122.446 120.200 -0.059 0.000 2.641 348 E HA 0.206 4.555 4.350 -0.001 0.000 0.224 348 E C 0.216 176.804 176.600 -0.021 0.000 0.951 348 E CA -0.430 55.949 56.400 -0.036 0.000 1.102 348 E CB 1.234 30.913 29.700 -0.035 0.000 1.091 348 E HN 0.305 nan 8.360 nan 0.000 0.507 349 I N 1.935 122.494 120.570 -0.018 0.000 2.948 349 I HA -0.151 4.018 4.170 -0.001 0.000 0.303 349 I C 1.696 177.812 176.117 -0.003 0.000 1.224 349 I CA 0.825 62.120 61.300 -0.008 0.000 1.442 349 I CB 1.061 39.061 38.000 0.000 0.000 1.328 349 I HN 0.105 nan 8.210 nan 0.000 0.578 350 S N 4.526 120.223 115.700 -0.004 0.000 2.470 350 S HA -0.011 4.458 4.470 -0.001 0.000 0.225 350 S C 0.525 175.124 174.600 -0.002 0.000 1.006 350 S CA 0.163 58.361 58.200 -0.002 0.000 0.934 350 S CB 0.013 63.211 63.200 -0.003 0.000 0.778 350 S HN 0.619 nan 8.310 nan 0.000 0.517 351 E N 2.896 123.094 120.200 -0.003 0.000 2.052 351 E HA 0.353 4.703 4.350 -0.001 0.000 0.283 351 E C -2.386 174.209 176.600 -0.008 0.000 1.071 351 E CA -1.786 54.611 56.400 -0.005 0.000 0.851 351 E CB 0.561 30.258 29.700 -0.004 0.000 1.066 351 E HN 0.317 nan 8.360 nan 0.000 0.396 352 P HA 0.062 nan 4.420 nan 0.000 0.271 352 P C -0.910 176.368 177.300 -0.036 0.000 1.244 352 P CA -0.402 62.684 63.100 -0.025 0.000 0.793 352 P CB 0.598 32.276 31.700 -0.036 0.000 0.984 353 V N -0.138 119.743 119.914 -0.055 0.000 3.147 353 V HA 0.323 4.443 4.120 -0.001 0.000 0.306 353 V C -0.742 175.317 176.094 -0.058 0.000 1.209 353 V CA -0.534 61.731 62.300 -0.057 0.000 1.023 353 V CB 2.448 34.224 31.823 -0.078 0.000 1.059 353 V HN 0.450 nan 8.190 nan 0.000 0.435 354 T N 3.332 117.872 114.554 -0.024 0.000 2.752 354 T HA 0.278 4.627 4.350 -0.001 0.000 0.295 354 T C -0.279 174.463 174.700 0.070 0.000 0.923 354 T CA 0.571 62.675 62.100 0.007 0.000 1.112 354 T CB 0.731 69.614 68.868 0.026 0.000 0.884 354 T HN 0.786 nan 8.240 nan 0.000 0.525 355 V N 7.218 127.207 119.914 0.124 0.000 2.446 355 V HA 0.242 4.362 4.120 -0.001 0.000 0.257 355 V C -0.030 176.276 176.094 0.354 0.000 1.036 355 V CA -1.115 61.374 62.300 0.315 0.000 1.196 355 V CB -0.441 31.684 31.823 0.504 0.000 1.446 355 V HN 0.976 nan 8.190 nan 0.000 0.558 356 N N 3.047 121.897 118.700 0.250 0.000 2.294 356 N HA 0.119 4.859 4.740 -0.001 0.000 0.248 356 N C -0.093 175.564 175.510 0.244 0.000 1.242 356 N CA 0.746 53.922 53.050 0.211 0.000 0.848 356 N CB 1.034 39.610 38.487 0.147 0.000 1.084 356 N HN 0.493 nan 8.380 nan 0.000 0.457 357 V N -1.775 118.201 119.914 0.103 0.000 3.177 357 V HA 0.987 5.106 4.120 -0.001 0.000 0.319 357 V C -0.528 175.693 176.094 0.213 0.000 1.125 357 V CA -1.035 61.224 62.300 -0.068 0.000 1.029 357 V CB 0.958 32.402 31.823 -0.631 0.000 1.119 357 V HN 0.895 nan 8.190 nan 0.000 0.452 358 F N -1.196 118.639 119.950 -0.192 0.000 2.765 358 F HA 0.708 5.235 4.527 -0.001 0.000 0.313 358 F C -1.876 173.845 175.800 -0.133 0.000 1.136 358 F CA -1.440 56.481 58.000 -0.133 0.000 0.952 358 F CB 0.293 39.248 39.000 -0.075 0.000 1.268 358 F HN 0.533 nan 8.300 nan 0.000 0.441 359 L N 2.870 124.084 121.223 -0.016 0.000 2.397 359 L HA 0.500 4.840 4.340 -0.001 0.000 0.271 359 L C -0.134 176.727 176.870 -0.015 0.000 1.148 359 L CA 0.337 55.123 54.840 -0.090 0.000 0.825 359 L CB 0.942 42.967 42.059 -0.057 0.000 1.117 359 L HN 0.813 nan 8.230 nan 0.000 0.456 360 Q N 2.583 122.334 119.800 -0.083 0.000 2.271 360 Q HA 0.365 4.705 4.340 -0.001 0.000 0.268 360 Q C -0.945 175.035 176.000 -0.035 0.000 1.021 360 Q CA -0.901 54.887 55.803 -0.026 0.000 0.802 360 Q CB 1.876 30.574 28.738 -0.067 0.000 1.282 360 Q HN 0.545 nan 8.270 nan 0.000 0.431 361 R N 3.979 124.468 120.500 -0.018 0.000 2.267 361 R HA 0.202 4.542 4.340 -0.001 0.000 0.319 361 R C 0.720 177.002 176.300 -0.030 0.000 1.067 361 R CA 0.089 56.172 56.100 -0.028 0.000 0.936 361 R CB 0.420 30.697 30.300 -0.037 0.000 1.006 361 R HN 0.748 nan 8.270 nan 0.000 0.452 362 L N 2.956 124.159 121.223 -0.033 0.000 2.362 362 L HA -0.102 4.238 4.340 -0.001 0.000 0.219 362 L C 1.538 178.390 176.870 -0.030 0.000 1.134 362 L CA 0.848 55.667 54.840 -0.035 0.000 0.807 362 L CB -0.416 41.620 42.059 -0.039 0.000 0.927 362 L HN 0.757 nan 8.230 nan 0.000 0.447 363 T N -0.156 114.378 114.554 -0.033 0.000 2.735 363 T HA -0.095 4.255 4.350 -0.001 0.000 0.256 363 T C 1.097 175.776 174.700 -0.035 0.000 1.042 363 T CA 1.556 63.636 62.100 -0.034 0.000 1.147 363 T CB -0.135 68.707 68.868 -0.042 0.000 0.865 363 T HN 0.473 nan 8.240 nan 0.000 0.421 364 D N -0.493 119.879 120.400 -0.047 0.000 2.535 364 D HA 0.324 4.963 4.640 -0.001 0.000 0.229 364 D C 1.416 177.698 176.300 -0.029 0.000 1.238 364 D CA 0.421 54.393 54.000 -0.046 0.000 0.824 364 D CB -0.426 40.322 40.800 -0.088 0.000 1.045 364 D HN 0.446 nan 8.370 nan 0.000 0.500 365 G N 0.907 109.696 108.800 -0.019 0.000 2.382 365 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.259 365 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.259 365 G C 0.661 175.571 174.900 0.017 0.000 1.009 365 G CA 1.010 46.112 45.100 0.002 0.000 0.625 365 G HN 0.969 nan 8.290 nan 0.000 0.541 366 V N -0.441 119.469 119.914 -0.007 0.000 3.233 366 V HA 0.318 4.438 4.120 -0.001 0.000 0.290 366 V C 1.020 177.135 176.094 0.034 0.000 1.275 366 V CA -0.200 62.099 62.300 -0.001 0.000 1.375 366 V CB 0.042 31.839 31.823 -0.043 0.000 0.980 366 V HN 1.739 nan 8.190 nan 0.000 0.521 367 C N 1.383 120.716 119.300 0.054 0.000 3.311 367 C HA 0.812 5.271 4.460 -0.001 0.000 0.325 367 C C 0.443 175.485 174.990 0.086 0.000 1.352 367 C CA -0.204 58.888 59.018 0.122 0.000 1.308 367 C CB 0.686 28.611 27.740 0.308 0.000 1.619 367 C HN 1.550 nan 8.230 nan 0.000 0.469 368 S N 0.178 115.952 115.700 0.124 0.000 2.650 368 S HA 0.285 4.755 4.470 -0.001 0.000 0.251 368 S C -0.109 174.497 174.600 0.010 0.000 1.325 368 S CA 0.211 58.451 58.200 0.065 0.000 0.967 368 S CB 0.197 63.444 63.200 0.079 0.000 1.000 368 S HN 1.007 nan 8.310 nan 0.000 0.584 369 E N 2.175 122.370 120.200 -0.009 0.000 2.146 369 E HA 0.329 4.679 4.350 -0.001 0.000 0.282 369 E C -2.259 174.321 176.600 -0.035 0.000 0.989 369 E CA -2.521 53.846 56.400 -0.056 0.000 0.799 369 E CB 0.952 30.632 29.700 -0.034 0.000 1.088 369 E HN 0.489 nan 8.360 nan 0.000 0.397 370 P HA -0.069 nan 4.420 nan 0.000 0.268 370 P C -0.583 176.736 177.300 0.032 0.000 1.189 370 P CA 0.251 63.339 63.100 -0.021 0.000 0.771 370 P CB 0.279 31.911 31.700 -0.112 0.000 0.822 371 L N 2.477 123.742 121.223 0.070 0.000 2.404 371 L HA 0.493 4.833 4.340 -0.001 0.000 0.272 371 L C -2.397 174.521 176.870 0.080 0.000 0.980 371 L CA -2.297 52.574 54.840 0.052 0.000 0.836 371 L CB 0.970 43.047 42.059 0.030 0.000 1.238 371 L HN 0.218 nan 8.230 nan 0.000 0.408 372 P HA 0.245 nan 4.420 nan 0.000 0.256 372 P C -1.004 176.396 177.300 0.167 0.000 1.173 372 P CA 0.897 64.056 63.100 0.098 0.000 0.768 372 P CB -0.254 31.481 31.700 0.059 0.000 0.758 373 F N 3.283 123.228 119.950 -0.007 0.000 2.588 373 F HA 0.495 5.021 4.527 -0.001 0.000 0.314 373 F C -0.839 174.945 175.800 -0.026 0.000 1.134 373 F CA -0.320 57.663 58.000 -0.028 0.000 0.961 373 F CB 1.615 40.580 39.000 -0.058 0.000 1.239 373 F HN 0.206 nan 8.300 nan 0.000 0.448 374 T N 1.990 116.071 114.554 -0.788 0.000 2.863 374 T HA 0.548 4.897 4.350 -0.001 0.000 0.285 374 T C -0.509 173.701 174.700 -0.816 0.000 1.009 374 T CA -0.396 61.350 62.100 -0.589 0.000 0.989 374 T CB 1.350 70.061 68.868 -0.261 0.000 1.004 374 T HN 0.555 nan 8.240 nan 0.000 0.455 375 Y N 1.323 121.365 120.300 -0.431 0.000 2.433 375 Y HA 0.718 5.268 4.550 -0.000 0.000 0.411 375 Y C 0.814 176.603 175.900 -0.184 0.000 1.383 375 Y CA -0.637 57.301 58.100 -0.269 0.000 1.896 375 Y CB 0.327 38.697 38.460 -0.151 0.000 1.750 375 Y HN 0.594 nan 8.280 nan 0.000 0.627 376 L N -1.290 120.014 121.223 0.135 0.000 2.786 376 L HA 0.359 4.699 4.340 -0.001 0.000 0.259 376 L C -2.562 174.339 176.870 0.052 0.000 1.099 376 L CA -1.954 52.915 54.840 0.049 0.000 0.995 376 L CB 1.925 44.002 42.059 0.029 0.000 1.580 376 L HN 0.304 nan 8.230 nan 0.000 0.373 377 P HA 0.302 nan 4.420 nan 0.000 0.321 377 P C -1.180 176.135 177.300 0.026 0.000 1.304 377 P CA -0.489 62.623 63.100 0.020 0.000 0.759 377 P CB 1.247 32.953 31.700 0.009 0.000 1.385 378 R N 0.000 120.509 120.500 0.015 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 378 R CA 0.000 56.109 56.100 0.016 0.000 0.921 378 R CB 0.000 30.303 30.300 0.005 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535