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 2px0_1_G DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.294 177.300 -0.010 0.000 1.155 109 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 109 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 110 E N 1.834 122.028 120.200 -0.011 0.000 3.100 110 E HA 0.083 4.432 4.350 -0.000 0.000 0.191 110 E C -1.395 175.198 176.600 -0.012 0.000 1.097 110 E CA -0.147 56.247 56.400 -0.011 0.000 1.339 110 E CB -0.109 29.584 29.700 -0.010 0.000 1.330 110 E HN 0.323 nan 8.360 nan 0.000 0.511 111 P HA -0.026 nan 4.420 nan 0.000 0.231 111 P C 1.356 178.648 177.300 -0.012 0.000 1.168 111 P CA 0.929 64.022 63.100 -0.012 0.000 0.779 111 P CB 0.388 32.082 31.700 -0.010 0.000 0.844 112 L N -0.482 120.735 121.223 -0.011 0.000 2.375 112 L HA 0.131 4.470 4.340 -0.000 0.000 0.215 112 L C 2.920 179.781 176.870 -0.015 0.000 1.108 112 L CA 0.454 55.288 54.840 -0.012 0.000 0.830 112 L CB -0.391 41.663 42.059 -0.008 0.000 0.959 112 L HN -0.152 nan 8.230 nan 0.000 0.457 113 R N 1.177 121.668 120.500 -0.015 0.000 2.241 113 R HA -0.183 4.157 4.340 -0.000 0.000 0.224 113 R C 2.038 178.327 176.300 -0.019 0.000 1.101 113 R CA 1.437 57.527 56.100 -0.016 0.000 0.995 113 R CB 0.094 30.386 30.300 -0.014 0.000 0.870 113 R HN 0.400 nan 8.270 nan 0.000 0.463 114 K N -1.842 118.546 120.400 -0.020 0.000 2.370 114 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 114 K C 1.599 178.181 176.600 -0.030 0.000 1.070 114 K CA 0.609 56.882 56.287 -0.024 0.000 0.998 114 K CB 0.234 32.721 32.500 -0.022 0.000 0.911 114 K HN 0.058 nan 8.250 nan 0.000 0.533 115 A N 1.830 124.633 122.820 -0.028 0.000 2.172 115 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 115 A C 1.881 179.440 177.584 -0.042 0.000 1.154 115 A CA 1.339 53.356 52.037 -0.034 0.000 0.701 115 A CB -0.396 18.589 19.000 -0.026 0.000 0.789 115 A HN 0.615 nan 8.150 nan 0.000 0.465 116 E N -0.399 119.779 120.200 -0.037 0.000 2.364 116 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 116 E C 1.896 178.469 176.600 -0.044 0.000 0.990 116 E CA 0.505 56.881 56.400 -0.041 0.000 0.886 116 E CB -0.061 29.620 29.700 -0.032 0.000 0.866 116 E HN 0.582 nan 8.360 nan 0.000 0.493 117 K N 0.746 121.122 120.400 -0.039 0.000 2.062 117 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 117 K C 2.071 178.643 176.600 -0.047 0.000 1.051 117 K CA 0.943 57.207 56.287 -0.038 0.000 0.941 117 K CB 0.038 32.520 32.500 -0.031 0.000 0.719 117 K HN 0.164 nan 8.250 nan 0.000 0.440 118 L N 0.892 122.083 121.223 -0.052 0.000 2.109 118 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 118 L C 2.537 179.357 176.870 -0.084 0.000 1.086 118 L CA 0.555 55.357 54.840 -0.063 0.000 0.760 118 L CB -0.402 41.620 42.059 -0.062 0.000 0.910 118 L HN 0.227 nan 8.230 nan 0.000 0.437 119 L N -0.361 120.809 121.223 -0.088 0.000 2.127 119 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 119 L C 2.917 179.718 176.870 -0.114 0.000 1.089 119 L CA 1.155 55.926 54.840 -0.115 0.000 0.757 119 L CB -0.186 41.812 42.059 -0.103 0.000 0.899 119 L HN 0.375 nan 8.230 nan 0.000 0.434 120 Q N 0.116 119.865 119.800 -0.085 0.000 1.990 120 Q HA -0.247 4.093 4.340 -0.000 0.000 0.200 120 Q C 1.948 177.903 176.000 -0.076 0.000 0.980 120 Q CA 1.811 57.570 55.803 -0.074 0.000 0.832 120 Q CB -0.198 28.508 28.738 -0.054 0.000 0.897 120 Q HN 0.589 nan 8.270 nan 0.000 0.427 121 E N 0.544 120.702 120.200 -0.069 0.000 2.393 121 E HA -0.133 4.217 4.350 -0.000 0.000 0.201 121 E C 1.258 177.811 176.600 -0.079 0.000 1.025 121 E CA 0.983 57.344 56.400 -0.064 0.000 0.856 121 E CB -0.200 29.466 29.700 -0.056 0.000 0.771 121 E HN 0.445 nan 8.360 nan 0.000 0.526 122 T N -2.968 111.521 114.554 -0.109 0.000 3.018 122 T HA 0.284 4.634 4.350 -0.000 0.000 0.338 122 T C 1.173 175.805 174.700 -0.114 0.000 1.208 122 T CA -0.042 61.978 62.100 -0.134 0.000 0.963 122 T CB 1.196 69.937 68.868 -0.212 0.000 1.697 122 T HN 0.008 nan 8.240 nan 0.000 0.560 123 G N -0.127 108.596 108.800 -0.127 0.000 3.829 123 G HA2 0.335 4.295 3.960 -0.000 0.000 0.279 123 G HA3 0.335 4.295 3.960 -0.000 0.000 0.279 123 G C 0.363 175.192 174.900 -0.118 0.000 1.008 123 G CA -0.481 44.564 45.100 -0.092 0.000 0.840 123 G HN 0.682 nan 8.290 nan 0.000 0.474 124 I N 2.188 122.644 120.570 -0.191 0.000 2.815 124 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 124 I C 1.031 177.058 176.117 -0.150 0.000 1.209 124 I CA -0.368 60.806 61.300 -0.211 0.000 1.431 124 I CB -0.059 37.726 38.000 -0.358 0.000 1.351 124 I HN 0.292 nan 8.210 nan 0.000 0.585 125 K N 3.899 124.211 120.400 -0.148 0.000 2.285 125 K HA -0.015 4.304 4.320 -0.000 0.000 0.255 125 K C 0.650 177.207 176.600 -0.071 0.000 1.000 125 K CA -0.387 55.837 56.287 -0.106 0.000 0.887 125 K CB 0.728 33.154 32.500 -0.122 0.000 0.997 125 K HN 0.387 nan 8.250 nan 0.000 0.510 126 E N 1.210 121.385 120.200 -0.041 0.000 2.013 126 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 126 E C 2.139 178.723 176.600 -0.026 0.000 1.018 126 E CA 2.465 58.847 56.400 -0.030 0.000 0.834 126 E CB -0.617 29.076 29.700 -0.012 0.000 0.770 126 E HN 0.797 nan 8.360 nan 0.000 0.459 127 S N -0.367 115.327 115.700 -0.010 0.000 2.393 127 S HA -0.338 4.132 4.470 -0.000 0.000 0.235 127 S C 2.202 176.798 174.600 -0.005 0.000 1.061 127 S CA 3.241 61.441 58.200 0.001 0.000 1.129 127 S CB -1.788 61.422 63.200 0.016 0.000 1.011 127 S HN 0.487 nan 8.310 nan 0.000 0.436 128 T N 1.267 115.815 114.554 -0.010 0.000 2.635 128 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 128 T C 1.816 176.489 174.700 -0.044 0.000 1.040 128 T CA 1.515 63.609 62.100 -0.009 0.000 1.156 128 T CB -0.727 68.140 68.868 -0.002 0.000 0.863 128 T HN 0.522 nan 8.240 nan 0.000 0.430 129 K N 0.717 121.072 120.400 -0.075 0.000 2.074 129 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 129 K C 2.658 179.228 176.600 -0.050 0.000 1.048 129 K CA 1.814 58.051 56.287 -0.083 0.000 0.926 129 K CB -0.827 31.623 32.500 -0.084 0.000 0.713 129 K HN 0.408 nan 8.250 nan 0.000 0.444 130 T N 1.645 116.179 114.554 -0.032 0.000 2.595 130 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 130 T C 1.654 176.348 174.700 -0.011 0.000 1.058 130 T CA 1.381 63.470 62.100 -0.018 0.000 1.166 130 T CB -0.325 68.538 68.868 -0.008 0.000 0.863 130 T HN 0.255 nan 8.240 nan 0.000 0.415 131 N N 0.540 119.238 118.700 -0.005 0.000 2.258 131 N HA -0.101 4.639 4.740 -0.000 0.000 0.187 131 N C 1.925 177.434 175.510 -0.001 0.000 1.012 131 N CA 1.398 54.450 53.050 0.003 0.000 0.870 131 N CB -0.369 38.126 38.487 0.014 0.000 0.977 131 N HN 0.441 nan 8.380 nan 0.000 0.434 132 T N 1.774 116.319 114.554 -0.015 0.000 2.674 132 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 132 T C 2.195 176.885 174.700 -0.016 0.000 1.039 132 T CA 0.661 62.746 62.100 -0.024 0.000 1.150 132 T CB -0.237 68.597 68.868 -0.057 0.000 0.864 132 T HN 0.158 nan 8.240 nan 0.000 0.427 133 L N 0.454 121.666 121.223 -0.018 0.000 2.056 133 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 133 L C 2.457 179.329 176.870 0.004 0.000 1.078 133 L CA 0.965 55.800 54.840 -0.010 0.000 0.749 133 L CB -0.374 41.676 42.059 -0.015 0.000 0.901 133 L HN 0.077 nan 8.230 nan 0.000 0.433 134 K N 0.342 120.745 120.400 0.004 0.000 2.589 134 K HA -0.136 4.184 4.320 -0.000 0.000 0.195 134 K C 1.443 178.056 176.600 0.022 0.000 1.040 134 K CA 0.957 57.251 56.287 0.012 0.000 0.950 134 K CB 0.006 32.512 32.500 0.010 0.000 0.781 134 K HN 0.421 nan 8.250 nan 0.000 0.486 135 K N -0.809 119.605 120.400 0.023 0.000 2.353 135 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 135 K C 1.676 178.314 176.600 0.063 0.000 1.191 135 K CA -0.234 56.076 56.287 0.038 0.000 0.897 135 K CB -0.096 32.414 32.500 0.016 0.000 1.283 135 K HN -0.127 nan 8.250 nan 0.000 0.477 136 L N 2.380 123.629 121.223 0.043 0.000 2.089 136 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 136 L C 1.762 178.670 176.870 0.064 0.000 1.079 136 L CA 1.673 56.547 54.840 0.056 0.000 0.758 136 L CB -0.417 41.656 42.059 0.023 0.000 0.891 136 L HN 0.166 nan 8.230 nan 0.000 0.433 137 L N -1.375 119.874 121.223 0.043 0.000 1.988 137 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 137 L C 2.694 179.591 176.870 0.045 0.000 1.071 137 L CA 1.505 56.365 54.840 0.032 0.000 0.744 137 L CB -0.649 41.422 42.059 0.019 0.000 0.893 137 L HN 0.225 nan 8.230 nan 0.000 0.433 138 R N 0.057 120.594 120.500 0.061 0.000 2.154 138 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 138 R C 2.095 178.460 176.300 0.109 0.000 1.121 138 R CA 2.342 58.488 56.100 0.077 0.000 0.915 138 R CB -0.573 29.782 30.300 0.092 0.000 0.856 138 R HN 0.180 nan 8.270 nan 0.000 0.431 139 F N 0.649 120.595 119.950 -0.006 0.000 2.802 139 F HA -0.014 4.513 4.527 -0.000 0.000 0.302 139 F C 1.048 176.843 175.800 -0.008 0.000 1.211 139 F CA 1.062 59.059 58.000 -0.006 0.000 1.431 139 F CB 0.205 39.202 39.000 -0.006 0.000 1.114 139 F HN 0.136 nan 8.300 nan 0.000 0.567 140 S N -2.410 113.286 115.700 -0.007 0.000 2.960 140 S HA 0.154 4.624 4.470 -0.000 0.000 0.256 140 S C 0.672 175.236 174.600 -0.060 0.000 1.017 140 S CA 0.372 58.540 58.200 -0.053 0.000 1.144 140 S CB 0.020 63.229 63.200 0.015 0.000 1.109 140 S HN 0.088 nan 8.310 nan 0.000 0.638 141 V N 1.585 121.463 119.914 -0.060 0.000 3.359 141 V HA 0.281 4.401 4.120 -0.000 0.000 0.245 141 V C 1.850 177.904 176.094 -0.067 0.000 1.247 141 V CA 1.131 63.403 62.300 -0.047 0.000 1.145 141 V CB 0.565 32.374 31.823 -0.022 0.000 0.906 141 V HN 0.629 nan 8.190 nan 0.000 0.464 142 E N 0.962 121.106 120.200 -0.095 0.000 2.251 142 E HA 0.344 4.694 4.350 -0.000 0.000 0.194 142 E C 1.423 177.922 176.600 -0.169 0.000 0.964 142 E CA 0.721 57.058 56.400 -0.105 0.000 0.868 142 E CB 0.086 29.738 29.700 -0.080 0.000 0.828 142 E HN 0.570 nan 8.360 nan 0.000 0.481 143 A N 2.081 124.731 122.820 -0.282 0.000 2.645 143 A HA 0.525 4.845 4.320 -0.000 0.000 0.245 143 A C 0.996 178.448 177.584 -0.220 0.000 1.758 143 A CA 0.129 51.943 52.037 -0.372 0.000 0.850 143 A CB -0.742 17.804 19.000 -0.758 0.000 1.656 143 A HN 0.234 nan 8.150 nan 0.000 0.641 144 G N -1.982 106.697 108.800 -0.202 0.000 2.563 144 G HA2 0.467 4.427 3.960 -0.000 0.000 0.283 144 G HA3 0.467 4.427 3.960 -0.000 0.000 0.283 144 G C 0.573 175.421 174.900 -0.085 0.000 1.309 144 G CA -0.007 45.024 45.100 -0.115 0.000 1.022 144 G HN 1.081 nan 8.290 nan 0.000 0.501 145 G N -1.820 106.947 108.800 -0.055 0.000 2.631 145 G HA2 0.487 4.447 3.960 -0.000 0.000 0.271 145 G HA3 0.487 4.447 3.960 -0.000 0.000 0.271 145 G C -0.513 174.369 174.900 -0.029 0.000 1.302 145 G CA -0.433 44.644 45.100 -0.039 0.000 1.002 145 G HN 0.581 nan 8.290 nan 0.000 0.519 146 L N -1.525 119.686 121.223 -0.020 0.000 2.424 146 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 146 L C -0.491 176.373 176.870 -0.010 0.000 0.995 146 L CA -0.848 53.986 54.840 -0.011 0.000 0.821 146 L CB 2.711 44.766 42.059 -0.007 0.000 1.383 146 L HN 0.486 nan 8.230 nan 0.000 0.410 147 T N -1.024 113.526 114.554 -0.008 0.000 2.900 147 T HA 0.202 4.551 4.350 -0.000 0.000 0.295 147 T C -0.337 174.358 174.700 -0.008 0.000 1.044 147 T CA -0.660 61.435 62.100 -0.008 0.000 0.995 147 T CB 1.833 70.696 68.868 -0.008 0.000 1.072 147 T HN 0.692 nan 8.240 nan 0.000 0.473 148 E N 2.221 122.416 120.200 -0.010 0.000 2.614 148 E HA 0.101 4.451 4.350 -0.000 0.000 0.321 148 E C 0.593 177.186 176.600 -0.011 0.000 1.354 148 E CA 0.109 56.502 56.400 -0.011 0.000 1.469 148 E CB 0.087 29.780 29.700 -0.012 0.000 1.197 148 E HN 0.734 nan 8.360 nan 0.000 0.497 149 E N 2.810 123.004 120.200 -0.010 0.000 2.447 149 E HA -0.132 4.218 4.350 -0.000 0.000 0.244 149 E C 0.661 177.256 176.600 -0.009 0.000 1.098 149 E CA 0.900 57.294 56.400 -0.010 0.000 1.724 149 E CB -0.692 29.003 29.700 -0.009 0.000 3.247 149 E HN 0.439 nan 8.360 nan 0.000 1.055 150 N N 1.738 120.435 118.700 -0.005 0.000 2.424 150 N HA -0.041 4.699 4.740 -0.000 0.000 0.178 150 N C 2.020 177.531 175.510 0.002 0.000 1.060 150 N CA 1.548 54.597 53.050 -0.001 0.000 0.901 150 N CB -0.156 38.333 38.487 0.003 0.000 0.979 150 N HN 0.152 nan 8.380 nan 0.000 0.451 151 V N -1.631 118.282 119.914 -0.001 0.000 2.453 151 V HA -0.057 4.062 4.120 -0.000 0.000 0.247 151 V C 1.930 178.019 176.094 -0.009 0.000 1.048 151 V CA 1.066 63.366 62.300 0.000 0.000 1.049 151 V CB -0.976 30.845 31.823 -0.003 0.000 0.672 151 V HN 0.145 nan 8.190 nan 0.000 0.457 152 V N 1.833 121.738 119.914 -0.016 0.000 2.688 152 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 152 V C 2.603 178.681 176.094 -0.027 0.000 1.084 152 V CA 2.155 64.439 62.300 -0.025 0.000 1.103 152 V CB -1.491 30.317 31.823 -0.025 0.000 0.688 152 V HN 0.688 nan 8.190 nan 0.000 0.480 153 G N -0.721 108.068 108.800 -0.018 0.000 2.576 153 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.210 153 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.210 153 G C 1.450 176.342 174.900 -0.015 0.000 1.143 153 G CA 0.252 45.340 45.100 -0.019 0.000 0.819 153 G HN 0.412 nan 8.290 nan 0.000 0.534 154 K N 0.264 120.664 120.400 -0.001 0.000 2.362 154 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 154 K C 2.094 178.693 176.600 -0.003 0.000 1.046 154 K CA 0.371 56.665 56.287 0.012 0.000 0.952 154 K CB -0.257 32.272 32.500 0.048 0.000 0.753 154 K HN 0.296 nan 8.250 nan 0.000 0.466 155 L N 0.701 121.914 121.223 -0.017 0.000 2.049 155 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 155 L C 1.773 178.618 176.870 -0.042 0.000 1.074 155 L CA 1.623 56.443 54.840 -0.032 0.000 0.749 155 L CB -0.705 41.328 42.059 -0.045 0.000 0.907 155 L HN 0.220 nan 8.230 nan 0.000 0.439 156 Q N -0.279 119.493 119.800 -0.047 0.000 2.112 156 Q HA -0.304 4.035 4.340 -0.000 0.000 0.206 156 Q C 2.141 178.116 176.000 -0.041 0.000 0.987 156 Q CA 2.077 57.849 55.803 -0.051 0.000 0.858 156 Q CB -0.452 28.253 28.738 -0.055 0.000 0.905 156 Q HN 0.683 nan 8.270 nan 0.000 0.420 157 E N 0.213 120.389 120.200 -0.041 0.000 2.333 157 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 157 E C 1.683 178.255 176.600 -0.048 0.000 1.007 157 E CA 0.448 56.819 56.400 -0.048 0.000 0.845 157 E CB 0.193 29.863 29.700 -0.049 0.000 0.766 157 E HN 0.292 nan 8.360 nan 0.000 0.507 158 I N 0.705 121.254 120.570 -0.035 0.000 2.188 158 I HA -0.226 3.944 4.170 -0.000 0.000 0.237 158 I C 2.426 178.557 176.117 0.024 0.000 1.073 158 I CA 0.789 62.074 61.300 -0.025 0.000 1.359 158 I CB -1.019 36.965 38.000 -0.025 0.000 1.083 158 I HN 0.240 nan 8.210 nan 0.000 0.412 159 L N 0.409 121.657 121.223 0.043 0.000 2.051 159 L HA -0.315 4.025 4.340 -0.000 0.000 0.214 159 L C 2.894 179.904 176.870 0.233 0.000 1.076 159 L CA 1.365 56.312 54.840 0.179 0.000 0.758 159 L CB -1.018 41.098 42.059 0.095 0.000 0.890 159 L HN 0.330 nan 8.230 nan 0.000 0.433 160 C N -0.120 119.228 119.300 0.081 0.000 2.413 160 C HA -0.209 4.251 4.460 -0.000 0.000 0.277 160 C C 2.485 177.469 174.990 -0.010 0.000 1.228 160 C CA 1.015 60.031 59.018 -0.002 0.000 1.731 160 C CB -0.884 26.811 27.740 -0.075 0.000 2.042 160 C HN 0.555 nan 8.230 nan 0.000 0.468 161 D N 0.130 120.525 120.400 -0.009 0.000 2.311 161 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 161 D C 1.801 178.112 176.300 0.018 0.000 0.972 161 D CA 0.934 54.927 54.000 -0.013 0.000 0.887 161 D CB -0.179 40.602 40.800 -0.031 0.000 0.915 161 D HN 0.488 nan 8.370 nan 0.000 0.497 162 M N -0.323 119.311 119.600 0.057 0.000 2.628 162 M HA 0.067 4.547 4.480 -0.000 0.000 0.232 162 M C -0.422 175.879 176.300 0.002 0.000 1.128 162 M CA 0.192 55.533 55.300 0.068 0.000 1.040 162 M CB 0.422 33.140 32.600 0.196 0.000 1.608 162 M HN -0.066 nan 8.290 nan 0.000 0.507 163 L N -0.104 121.132 121.223 0.021 0.000 2.283 163 L HA 0.650 4.990 4.340 -0.000 0.000 0.259 163 L C -2.208 174.751 176.870 0.149 0.000 1.027 163 L CA -2.154 52.743 54.840 0.095 0.000 0.828 163 L CB 0.481 42.684 42.059 0.239 0.000 1.380 163 L HN -0.132 nan 8.230 nan 0.000 0.425 164 P HA 0.101 nan 4.420 nan 0.000 0.272 164 P C -0.255 177.172 177.300 0.212 0.000 1.223 164 P CA -0.222 62.990 63.100 0.187 0.000 0.784 164 P CB 0.453 32.249 31.700 0.160 0.000 0.923 165 S N 0.836 116.602 115.700 0.109 0.000 2.525 165 S HA -0.066 4.404 4.470 -0.000 0.000 0.282 165 S C 1.615 176.258 174.600 0.071 0.000 1.324 165 S CA 0.148 58.381 58.200 0.055 0.000 1.025 165 S CB -0.451 62.771 63.200 0.037 0.000 0.820 165 S HN 0.643 nan 8.310 nan 0.000 0.514 166 A N 1.241 124.036 122.820 -0.041 0.000 2.125 166 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 166 A C 1.998 179.612 177.584 0.050 0.000 1.156 166 A CA 1.430 53.413 52.037 -0.089 0.000 0.671 166 A CB -0.843 18.086 19.000 -0.118 0.000 0.794 166 A HN 0.995 nan 8.150 nan 0.000 0.459 167 D N -0.532 119.907 120.400 0.065 0.000 2.120 167 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 167 D C 1.633 177.994 176.300 0.102 0.000 0.972 167 D CA 1.282 55.321 54.000 0.064 0.000 0.837 167 D CB -0.457 40.361 40.800 0.030 0.000 0.989 167 D HN 0.189 nan 8.370 nan 0.000 0.469 168 K N -0.248 120.230 120.400 0.130 0.000 2.366 168 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 168 K C 0.004 176.669 176.600 0.108 0.000 1.045 168 K CA 0.672 57.022 56.287 0.104 0.000 0.934 168 K CB -0.189 32.391 32.500 0.134 0.000 0.746 168 K HN 0.210 nan 8.250 nan 0.000 0.470 169 W N 0.536 121.794 121.300 -0.070 0.000 2.415 169 W HA 0.306 4.966 4.660 -0.000 0.000 0.355 169 W C -0.038 176.421 176.519 -0.100 0.000 1.161 169 W CA -0.533 56.762 57.345 -0.082 0.000 1.315 169 W CB 0.523 29.953 29.460 -0.051 0.000 1.261 169 W HN -0.021 nan 8.180 nan 0.000 0.636 170 Q N 0.222 120.084 119.800 0.103 0.000 2.447 170 Q HA -0.275 4.065 4.340 -0.000 0.000 0.348 170 Q C -0.211 175.749 176.000 -0.068 0.000 1.421 170 Q CA 0.662 56.452 55.803 -0.021 0.000 0.978 170 Q CB -0.961 27.816 28.738 0.065 0.000 1.191 170 Q HN 0.530 nan 8.270 nan 0.000 0.371 171 E N 2.227 122.339 120.200 -0.146 0.000 2.331 171 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 171 E C -1.979 174.608 176.600 -0.021 0.000 1.036 171 E CA -1.885 54.460 56.400 -0.092 0.000 0.864 171 E CB 0.909 30.514 29.700 -0.157 0.000 1.035 171 E HN 0.106 nan 8.360 nan 0.000 0.408 172 P HA 0.151 nan 4.420 nan 0.000 0.285 172 P C 0.077 177.527 177.300 0.250 0.000 1.259 172 P CA -0.319 62.882 63.100 0.169 0.000 0.794 172 P CB 0.555 32.344 31.700 0.149 0.000 0.940 173 I N 0.672 121.424 120.570 0.304 0.000 2.710 173 I HA 0.015 4.185 4.170 -0.000 0.000 0.307 173 I C 1.115 177.244 176.117 0.019 0.000 1.175 173 I CA 0.050 61.465 61.300 0.192 0.000 2.125 173 I CB -1.004 37.050 38.000 0.091 0.000 1.576 173 I HN 0.481 nan 8.210 nan 0.000 0.995 174 H N 2.594 121.687 119.070 0.039 0.000 2.506 174 H HA 0.151 4.707 4.556 -0.000 0.000 0.289 174 H C 1.260 176.650 175.328 0.104 0.000 1.009 174 H CA 0.339 56.436 56.048 0.083 0.000 1.303 174 H CB 0.623 30.436 29.762 0.086 0.000 1.453 174 H HN 0.589 nan 8.280 nan 0.000 0.526 175 S N 0.493 116.322 115.700 0.215 0.000 2.598 175 S HA 0.008 4.478 4.470 -0.000 0.000 0.256 175 S C 1.613 176.228 174.600 0.025 0.000 1.350 175 S CA 0.166 58.450 58.200 0.140 0.000 0.984 175 S CB 1.148 64.434 63.200 0.143 0.000 0.930 175 S HN 0.563 nan 8.310 nan 0.000 0.577 176 K N 0.771 121.125 120.400 -0.076 0.000 1.965 176 K HA -0.075 4.245 4.320 -0.000 0.000 0.214 176 K C -0.347 176.050 176.600 -0.339 0.000 1.046 176 K CA 1.295 57.416 56.287 -0.277 0.000 0.944 176 K CB -0.349 31.796 32.500 -0.591 0.000 0.726 176 K HN 0.642 nan 8.250 nan 0.000 0.441 177 Y N 1.448 121.731 120.300 -0.027 0.000 2.404 177 Y HA 0.206 4.756 4.550 -0.000 0.000 0.344 177 Y C -0.145 175.734 175.900 -0.036 0.000 0.995 177 Y CA -0.905 57.156 58.100 -0.066 0.000 1.201 177 Y CB 0.715 39.168 38.460 -0.011 0.000 1.151 177 Y HN 0.051 nan 8.280 nan 0.000 0.517 178 I N 5.818 126.398 120.570 0.017 0.000 2.310 178 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 178 I C -0.339 175.860 176.117 0.138 0.000 1.073 178 I CA -0.688 60.647 61.300 0.058 0.000 1.216 178 I CB 0.058 38.043 38.000 -0.024 0.000 1.415 178 I HN 0.239 nan 8.210 nan 0.000 0.480 179 V N 7.155 127.174 119.914 0.175 0.000 2.481 179 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 179 V C 0.393 176.505 176.094 0.030 0.000 1.042 179 V CA -0.589 61.805 62.300 0.156 0.000 0.928 179 V CB 2.276 34.227 31.823 0.214 0.000 0.986 179 V HN 0.427 nan 8.190 nan 0.000 0.462 180 L N 4.892 126.104 121.223 -0.019 0.000 2.323 180 L HA 0.856 5.196 4.340 -0.000 0.000 0.265 180 L C -0.718 176.098 176.870 -0.090 0.000 1.012 180 L CA -0.575 54.137 54.840 -0.213 0.000 0.820 180 L CB 2.084 44.062 42.059 -0.134 0.000 1.334 180 L HN 0.809 nan 8.230 nan 0.000 0.427 181 F N -1.236 118.722 119.950 0.013 0.000 3.031 181 F HA 0.818 5.345 4.527 -0.000 0.000 0.326 181 F C -0.222 175.560 175.800 -0.031 0.000 1.143 181 F CA -0.283 57.751 58.000 0.055 0.000 0.871 181 F CB 0.624 39.698 39.000 0.123 0.000 1.377 181 F HN 0.768 nan 8.300 nan 0.000 0.462 182 G N 0.126 109.250 108.800 0.541 0.000 2.236 182 G HA2 0.354 4.314 3.960 -0.000 0.000 0.231 182 G HA3 0.354 4.314 3.960 -0.000 0.000 0.231 182 G C -1.075 174.165 174.900 0.566 0.000 1.334 182 G CA -0.424 44.898 45.100 0.370 0.000 1.137 182 G HN 1.210 nan 8.290 nan 0.000 0.482 183 S N 0.690 116.606 115.700 0.360 0.000 2.571 183 S HA 0.387 4.857 4.470 -0.000 0.000 0.298 183 S C 1.051 175.779 174.600 0.213 0.000 1.280 183 S CA 0.960 59.335 58.200 0.291 0.000 1.052 183 S CB 0.459 63.777 63.200 0.196 0.000 0.799 183 S HN 1.688 nan 8.310 nan 0.000 0.501 184 T N -0.341 114.302 114.554 0.148 0.000 2.832 184 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 184 T C 1.264 176.006 174.700 0.069 0.000 0.968 184 T CA -0.097 62.052 62.100 0.081 0.000 1.107 184 T CB 0.860 69.744 68.868 0.026 0.000 0.916 184 T HN 1.383 nan 8.240 nan 0.000 0.517 185 G N 2.005 110.838 108.800 0.055 0.000 2.168 185 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.263 185 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.263 185 G C 1.047 175.979 174.900 0.054 0.000 0.977 185 G CA 0.286 45.413 45.100 0.045 0.000 0.659 185 G HN 1.492 nan 8.290 nan 0.000 0.533 186 A N -0.714 122.148 122.820 0.070 0.000 1.968 186 A HA 0.506 4.826 4.320 -0.000 0.000 0.217 186 A C 2.531 180.148 177.584 0.055 0.000 1.169 186 A CA 2.343 54.425 52.037 0.074 0.000 0.638 186 A CB -0.255 18.803 19.000 0.097 0.000 0.812 186 A HN 2.427 nan 8.150 nan 0.000 0.446 187 G N -1.541 107.283 108.800 0.039 0.000 2.200 187 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.145 187 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.145 187 G C 0.736 175.629 174.900 -0.012 0.000 1.021 187 G CA 0.502 45.611 45.100 0.015 0.000 0.720 187 G HN 0.366 nan 8.290 nan 0.000 0.494 188 K N 0.024 120.425 120.400 0.002 0.000 2.015 188 K HA -0.152 4.167 4.320 -0.000 0.000 0.220 188 K C 2.602 179.160 176.600 -0.071 0.000 1.055 188 K CA 2.338 58.612 56.287 -0.021 0.000 0.951 188 K CB -0.452 32.066 32.500 0.031 0.000 0.725 188 K HN 0.268 nan 8.250 nan 0.000 0.449 189 T N 0.581 115.097 114.554 -0.064 0.000 2.635 189 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 189 T C 1.919 176.488 174.700 -0.218 0.000 1.040 189 T CA 2.150 64.173 62.100 -0.128 0.000 1.156 189 T CB -0.489 68.334 68.868 -0.074 0.000 0.863 189 T HN 0.361 nan 8.240 nan 0.000 0.430 190 T N 1.504 115.973 114.554 -0.141 0.000 2.759 190 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 190 T C 2.224 176.799 174.700 -0.209 0.000 1.042 190 T CA 1.675 63.682 62.100 -0.155 0.000 1.140 190 T CB -0.658 68.182 68.868 -0.047 0.000 0.864 190 T HN 0.425 nan 8.240 nan 0.000 0.455 191 T N 2.737 117.184 114.554 -0.180 0.000 2.777 191 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 191 T C 1.893 176.397 174.700 -0.326 0.000 1.040 191 T CA 0.433 62.403 62.100 -0.217 0.000 1.141 191 T CB -0.377 68.395 68.868 -0.159 0.000 0.868 191 T HN 0.091 nan 8.240 nan 0.000 0.444 192 L N 1.464 122.501 121.223 -0.310 0.000 2.043 192 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 192 L C 2.651 179.230 176.870 -0.485 0.000 1.075 192 L CA 2.227 56.852 54.840 -0.359 0.000 0.752 192 L CB -1.545 40.381 42.059 -0.222 0.000 0.891 192 L HN 0.270 nan 8.230 nan 0.000 0.432 193 A N -0.062 122.458 122.820 -0.501 0.000 1.845 193 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 193 A C 2.261 179.604 177.584 -0.403 0.000 1.195 193 A CA 1.826 53.524 52.037 -0.565 0.000 0.616 193 A CB -0.459 18.003 19.000 -0.897 0.000 0.832 193 A HN 0.435 nan 8.150 nan 0.000 0.443 194 K N -0.720 119.474 120.400 -0.344 0.000 2.032 194 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 194 K C 1.819 178.191 176.600 -0.381 0.000 1.054 194 K CA 1.801 57.915 56.287 -0.287 0.000 0.941 194 K CB -0.600 31.747 32.500 -0.253 0.000 0.720 194 K HN 0.313 nan 8.250 nan 0.000 0.449 195 L N 0.821 121.717 121.223 -0.545 0.000 2.013 195 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 195 L C 2.462 178.902 176.870 -0.717 0.000 1.073 195 L CA 2.006 56.444 54.840 -0.670 0.000 0.753 195 L CB -0.872 40.692 42.059 -0.825 0.000 0.890 195 L HN 0.257 nan 8.230 nan 0.000 0.432 196 A N -0.460 121.755 122.820 -1.008 0.000 1.859 196 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 196 A C 2.512 179.957 177.584 -0.232 0.000 1.209 196 A CA 2.653 54.224 52.037 -0.776 0.000 0.639 196 A CB -1.324 17.434 19.000 -0.404 0.000 0.835 196 A HN 0.433 nan 8.150 nan 0.000 0.450 197 A N -0.153 122.564 122.820 -0.172 0.000 1.873 197 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 197 A C 1.974 179.510 177.584 -0.079 0.000 1.193 197 A CA 1.978 53.972 52.037 -0.073 0.000 0.629 197 A CB -0.712 18.254 19.000 -0.058 0.000 0.826 197 A HN 0.489 nan 8.150 nan 0.000 0.447 198 I N -0.004 120.487 120.570 -0.133 0.000 2.423 198 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 198 I C 2.473 178.550 176.117 -0.067 0.000 1.151 198 I CA 1.895 63.128 61.300 -0.113 0.000 1.421 198 I CB -1.500 36.403 38.000 -0.162 0.000 1.079 198 I HN 0.387 nan 8.210 nan 0.000 0.431 199 S N -0.529 115.156 115.700 -0.026 0.000 2.501 199 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 199 S C 1.795 176.451 174.600 0.093 0.000 0.997 199 S CA 0.372 58.633 58.200 0.102 0.000 0.919 199 S CB 0.197 63.589 63.200 0.320 0.000 0.778 199 S HN 0.430 nan 8.310 nan 0.000 0.523 200 M N 0.390 120.019 119.600 0.049 0.000 2.755 200 M HA 0.347 4.827 4.480 -0.000 0.000 0.247 200 M C 0.038 176.347 176.300 0.016 0.000 1.275 200 M CA 0.858 56.189 55.300 0.051 0.000 1.252 200 M CB 0.128 32.765 32.600 0.062 0.000 1.215 200 M HN 0.139 nan 8.290 nan 0.000 0.527 201 L N 1.074 122.296 121.223 -0.002 0.000 2.930 201 L HA 0.187 4.526 4.340 -0.000 0.000 0.250 201 L C 0.550 177.357 176.870 -0.105 0.000 1.320 201 L CA 0.244 55.079 54.840 -0.009 0.000 1.163 201 L CB -0.831 41.236 42.059 0.012 0.000 1.542 201 L HN 0.597 nan 8.230 nan 0.000 0.428 202 E N -0.517 119.525 120.200 -0.263 0.000 2.241 202 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 202 E C 1.005 177.299 176.600 -0.510 0.000 1.091 202 E CA -0.209 55.985 56.400 -0.345 0.000 1.872 202 E CB 0.326 29.938 29.700 -0.148 0.000 3.264 202 E HN 0.068 nan 8.360 nan 0.000 1.030 203 K N 1.088 121.326 120.400 -0.270 0.000 2.444 203 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 203 K C -0.674 175.877 176.600 -0.082 0.000 1.024 203 K CA 0.309 56.513 56.287 -0.139 0.000 1.077 203 K CB 0.047 32.549 32.500 0.003 0.000 0.833 203 K HN 0.319 nan 8.250 nan 0.000 0.517 204 H N 0.644 119.734 119.070 0.032 0.000 2.631 204 H HA -0.172 4.384 4.556 -0.000 0.000 0.322 204 H C -0.522 174.808 175.328 0.003 0.000 1.035 204 H CA 0.854 56.913 56.048 0.017 0.000 1.070 204 H CB -1.537 28.231 29.762 0.010 0.000 1.622 204 H HN 0.180 nan 8.280 nan 0.000 0.373 205 K N 1.305 121.755 120.400 0.084 0.000 2.477 205 K HA 0.418 4.737 4.320 -0.000 0.000 0.255 205 K C 0.233 176.845 176.600 0.021 0.000 0.952 205 K CA -0.975 55.320 56.287 0.013 0.000 0.826 205 K CB 2.541 35.027 32.500 -0.023 0.000 1.331 205 K HN 0.050 nan 8.250 nan 0.000 0.437 206 K N 1.769 122.158 120.400 -0.020 0.000 2.326 206 K HA 0.259 4.579 4.320 -0.000 0.000 0.275 206 K C -0.283 176.388 176.600 0.118 0.000 1.018 206 K CA -0.129 56.199 56.287 0.067 0.000 0.962 206 K CB 0.417 32.912 32.500 -0.008 0.000 0.953 206 K HN 0.285 nan 8.250 nan 0.000 0.475 207 I N 1.538 122.200 120.570 0.153 0.000 2.689 207 I HA 0.540 4.709 4.170 -0.000 0.000 0.299 207 I C -0.471 175.414 176.117 -0.387 0.000 1.059 207 I CA -0.773 60.478 61.300 -0.081 0.000 1.055 207 I CB 1.622 39.575 38.000 -0.080 0.000 1.243 207 I HN 0.702 nan 8.210 nan 0.000 0.425 208 A N 4.753 127.137 122.820 -0.726 0.000 2.547 208 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 208 A C -1.599 175.397 177.584 -0.981 0.000 1.056 208 A CA -0.397 50.987 52.037 -1.087 0.000 0.688 208 A CB 1.269 19.257 19.000 -1.686 0.000 1.282 208 A HN 0.369 nan 8.150 nan 0.000 0.400 209 F N 0.191 119.810 119.950 -0.551 0.000 2.457 209 F HA 0.815 5.342 4.527 -0.000 0.000 0.330 209 F C 0.393 176.001 175.800 -0.320 0.000 1.069 209 F CA -0.938 56.884 58.000 -0.296 0.000 1.009 209 F CB 1.647 40.566 39.000 -0.136 0.000 1.276 209 F HN 0.343 nan 8.300 nan 0.000 0.492 210 I N 1.059 121.707 120.570 0.129 0.000 2.651 210 I HA 0.092 4.262 4.170 -0.000 0.000 0.277 210 I C -1.064 175.140 176.117 0.145 0.000 1.290 210 I CA -0.163 61.197 61.300 0.101 0.000 1.120 210 I CB 1.618 39.655 38.000 0.061 0.000 1.373 210 I HN 0.486 nan 8.210 nan 0.000 0.452 211 T N 2.667 117.280 114.554 0.099 0.000 2.902 211 T HA 0.424 4.773 4.350 -0.000 0.000 0.280 211 T C 0.725 175.445 174.700 0.032 0.000 0.992 211 T CA -0.218 61.911 62.100 0.049 0.000 1.015 211 T CB 1.765 70.630 68.868 -0.006 0.000 1.044 211 T HN 0.591 nan 8.240 nan 0.000 0.520 212 T N -0.321 114.226 114.554 -0.011 0.000 3.186 212 T HA 0.104 4.454 4.350 -0.000 0.000 0.292 212 T C 0.147 174.798 174.700 -0.082 0.000 0.915 212 T CA -0.356 61.708 62.100 -0.059 0.000 0.902 212 T CB 0.257 69.094 68.868 -0.053 0.000 1.192 212 T HN 0.550 nan 8.240 nan 0.000 0.563 213 D N 2.345 122.712 120.400 -0.055 0.000 2.385 213 D HA 0.104 4.744 4.640 -0.000 0.000 0.260 213 D C 0.509 176.756 176.300 -0.088 0.000 1.326 213 D CA 0.608 54.584 54.000 -0.041 0.000 1.023 213 D CB 0.833 41.620 40.800 -0.022 0.000 1.083 213 D HN 0.167 nan 8.370 nan 0.000 0.517 214 T N 2.524 117.024 114.554 -0.090 0.000 3.026 214 T HA -0.099 4.251 4.350 -0.000 0.000 0.245 214 T C 1.478 176.191 174.700 0.022 0.000 1.004 214 T CA -0.104 61.919 62.100 -0.128 0.000 1.069 214 T CB -0.163 68.537 68.868 -0.280 0.000 1.005 214 T HN 0.431 nan 8.240 nan 0.000 0.472 215 Y N 3.069 123.331 120.300 -0.062 0.000 2.165 215 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 215 Y C 1.156 177.036 175.900 -0.034 0.000 1.155 215 Y CA 1.074 59.151 58.100 -0.037 0.000 1.164 215 Y CB -0.100 38.321 38.460 -0.065 0.000 0.978 215 Y HN -0.034 nan 8.280 nan 0.000 0.513 216 R N 1.943 122.355 120.500 -0.146 0.000 2.389 216 R HA 0.205 4.545 4.340 -0.000 0.000 0.295 216 R C -0.087 176.122 176.300 -0.151 0.000 1.075 216 R CA -0.158 55.809 56.100 -0.221 0.000 1.005 216 R CB -0.059 30.186 30.300 -0.091 0.000 0.987 216 R HN 0.410 nan 8.270 nan 0.000 0.452 217 I N 3.164 123.634 120.570 -0.167 0.000 3.197 217 I HA -0.111 4.059 4.170 -0.000 0.000 0.293 217 I C 0.684 176.767 176.117 -0.057 0.000 1.227 217 I CA 0.824 62.064 61.300 -0.100 0.000 1.369 217 I CB -0.663 37.282 38.000 -0.093 0.000 1.441 217 I HN 0.898 nan 8.210 nan 0.000 0.539 218 A N 4.007 126.807 122.820 -0.033 0.000 2.415 218 A HA -0.128 4.191 4.320 -0.000 0.000 0.292 218 A C 1.575 179.146 177.584 -0.022 0.000 1.452 218 A CA 0.890 52.919 52.037 -0.015 0.000 0.750 218 A CB -1.301 17.692 19.000 -0.011 0.000 1.099 218 A HN 1.265 nan 8.150 nan 0.000 0.391 219 A N -0.035 122.768 122.820 -0.027 0.000 1.854 219 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 219 A C 2.100 179.672 177.584 -0.020 0.000 1.192 219 A CA 1.740 53.762 52.037 -0.025 0.000 0.611 219 A CB -0.681 18.302 19.000 -0.029 0.000 0.832 219 A HN 1.417 nan 8.150 nan 0.000 0.442 220 V N 0.631 120.532 119.914 -0.022 0.000 2.313 220 V HA -0.392 3.728 4.120 -0.000 0.000 0.253 220 V C 2.311 178.397 176.094 -0.013 0.000 1.070 220 V CA 2.514 64.803 62.300 -0.018 0.000 1.057 220 V CB -1.074 30.747 31.823 -0.005 0.000 0.653 220 V HN 0.655 nan 8.190 nan 0.000 0.450 221 E N -0.799 119.395 120.200 -0.010 0.000 2.233 221 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 221 E C 2.312 178.893 176.600 -0.032 0.000 1.004 221 E CA 1.571 57.961 56.400 -0.016 0.000 0.819 221 E CB -0.115 29.575 29.700 -0.016 0.000 0.738 221 E HN 0.711 nan 8.360 nan 0.000 0.478 222 Q N -0.224 119.563 119.800 -0.022 0.000 2.033 222 Q HA -0.089 4.251 4.340 -0.000 0.000 0.196 222 Q C 2.198 178.225 176.000 0.044 0.000 0.970 222 Q CA 0.634 56.426 55.803 -0.019 0.000 0.828 222 Q CB -0.036 28.715 28.738 0.022 0.000 0.895 222 Q HN 0.189 nan 8.270 nan 0.000 0.440 223 L N 1.037 122.302 121.223 0.070 0.000 2.376 223 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 223 L C 1.936 178.759 176.870 -0.079 0.000 1.133 223 L CA 1.523 56.389 54.840 0.042 0.000 0.816 223 L CB -0.203 41.756 42.059 -0.167 0.000 0.933 223 L HN -0.041 nan 8.230 nan 0.000 0.449 224 K N -0.320 120.050 120.400 -0.049 0.000 2.062 224 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 224 K C 2.023 178.605 176.600 -0.030 0.000 1.051 224 K CA 1.662 57.928 56.287 -0.036 0.000 0.941 224 K CB -0.466 32.029 32.500 -0.009 0.000 0.719 224 K HN 0.595 nan 8.250 nan 0.000 0.440 225 T N -1.734 112.781 114.554 -0.064 0.000 3.007 225 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 225 T C 1.884 176.512 174.700 -0.121 0.000 1.107 225 T CA 0.715 62.754 62.100 -0.100 0.000 1.118 225 T CB -0.320 68.453 68.868 -0.158 0.000 0.889 225 T HN 0.035 nan 8.240 nan 0.000 0.506 226 Y N 2.025 122.245 120.300 -0.133 0.000 2.130 226 Y HA 0.264 4.814 4.550 -0.000 0.000 0.287 226 Y C 3.072 178.933 175.900 -0.066 0.000 1.124 226 Y CA 0.776 58.787 58.100 -0.149 0.000 1.118 226 Y CB -1.075 37.199 38.460 -0.309 0.000 0.994 226 Y HN 0.281 nan 8.280 nan 0.000 0.497 227 A N 0.315 123.182 122.820 0.077 0.000 1.917 227 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 227 A C 1.988 179.687 177.584 0.191 0.000 1.182 227 A CA 2.055 54.258 52.037 0.278 0.000 0.633 227 A CB -0.829 18.343 19.000 0.286 0.000 0.819 227 A HN 0.584 nan 8.150 nan 0.000 0.448 228 E N -0.413 119.849 120.200 0.103 0.000 2.273 228 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 228 E C 1.633 178.276 176.600 0.072 0.000 1.002 228 E CA 1.150 57.594 56.400 0.074 0.000 0.828 228 E CB -0.276 29.443 29.700 0.031 0.000 0.747 228 E HN 0.706 nan 8.360 nan 0.000 0.491 229 L N -0.738 120.535 121.223 0.084 0.000 2.425 229 L HA 0.009 4.348 4.340 -0.000 0.000 0.215 229 L C 1.605 178.539 176.870 0.108 0.000 1.065 229 L CA 0.064 54.949 54.840 0.075 0.000 0.842 229 L CB 0.010 42.099 42.059 0.051 0.000 1.033 229 L HN 0.095 nan 8.230 nan 0.000 0.474 230 L N -0.081 121.241 121.223 0.165 0.000 2.599 230 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 230 L C 0.587 177.544 176.870 0.145 0.000 1.141 230 L CA 0.515 55.457 54.840 0.170 0.000 0.877 230 L CB -0.706 41.508 42.059 0.257 0.000 1.009 230 L HN 0.232 nan 8.230 nan 0.000 0.447 231 Q N -1.095 118.788 119.800 0.137 0.000 2.452 231 Q HA -0.195 4.145 4.340 -0.000 0.000 0.318 231 Q C 0.086 176.169 176.000 0.139 0.000 1.386 231 Q CA 1.048 56.924 55.803 0.122 0.000 0.872 231 Q CB -2.001 26.796 28.738 0.098 0.000 1.151 231 Q HN 0.472 nan 8.270 nan 0.000 0.417 232 A N 0.090 123.011 122.820 0.168 0.000 2.423 232 A HA 0.862 5.182 4.320 -0.000 0.000 0.304 232 A C -2.534 175.151 177.584 0.167 0.000 1.104 232 A CA -1.601 50.513 52.037 0.127 0.000 0.757 232 A CB 1.482 20.488 19.000 0.011 0.000 1.313 232 A HN -0.011 nan 8.150 nan 0.000 0.423 233 P HA 0.472 nan 4.420 nan 0.000 0.293 233 P C -0.889 176.496 177.300 0.141 0.000 1.313 233 P CA -0.154 63.066 63.100 0.201 0.000 0.787 233 P CB 0.866 32.829 31.700 0.439 0.000 0.910 234 L N 3.052 124.401 121.223 0.210 0.000 2.334 234 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 234 L C -0.264 176.731 176.870 0.208 0.000 1.036 234 L CA -0.186 54.761 54.840 0.178 0.000 0.807 234 L CB 1.204 43.339 42.059 0.128 0.000 1.231 234 L HN 0.193 nan 8.230 nan 0.000 0.438 235 E N 4.237 124.550 120.200 0.189 0.000 2.316 235 E HA 0.247 4.597 4.350 -0.000 0.000 0.254 235 E C -1.345 175.347 176.600 0.153 0.000 0.902 235 E CA -0.397 56.129 56.400 0.211 0.000 0.801 235 E CB 2.085 31.972 29.700 0.313 0.000 1.270 235 E HN 0.378 nan 8.360 nan 0.000 0.414 236 V N 3.499 123.498 119.914 0.142 0.000 2.356 236 V HA 0.097 4.216 4.120 -0.000 0.000 0.258 236 V C 0.186 176.362 176.094 0.137 0.000 1.065 236 V CA -0.487 61.864 62.300 0.084 0.000 0.935 236 V CB -0.019 31.856 31.823 0.086 0.000 1.061 236 V HN 0.680 nan 8.190 nan 0.000 0.484 237 C N 5.810 125.172 119.300 0.103 0.000 2.281 237 C HA 0.362 4.822 4.460 -0.000 0.000 0.336 237 C C 1.038 176.088 174.990 0.099 0.000 1.217 237 C CA -0.680 58.447 59.018 0.182 0.000 1.730 237 C CB -0.976 26.919 27.740 0.259 0.000 2.338 237 C HN 0.841 nan 8.230 nan 0.000 0.521 238 Y N 1.466 121.814 120.300 0.080 0.000 2.490 238 Y HA 0.145 4.695 4.550 -0.000 0.000 0.281 238 Y C 1.695 177.626 175.900 0.052 0.000 1.174 238 Y CA 0.257 58.394 58.100 0.060 0.000 1.295 238 Y CB -0.122 38.368 38.460 0.051 0.000 1.062 238 Y HN 0.779 nan 8.280 nan 0.000 0.522 239 T N -4.169 110.505 114.554 0.200 0.000 2.816 239 T HA 0.254 4.604 4.350 -0.000 0.000 0.299 239 T C 0.680 175.455 174.700 0.124 0.000 1.230 239 T CA -1.040 61.139 62.100 0.132 0.000 1.007 239 T CB 1.979 70.917 68.868 0.116 0.000 1.289 239 T HN 0.104 nan 8.240 nan 0.000 0.508 240 K N 0.278 120.732 120.400 0.089 0.000 2.211 240 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 240 K C 1.198 177.884 176.600 0.142 0.000 1.050 240 K CA 1.316 57.664 56.287 0.101 0.000 0.945 240 K CB -0.188 32.347 32.500 0.058 0.000 0.732 240 K HN 0.503 nan 8.250 nan 0.000 0.451 241 E N 1.966 122.230 120.200 0.106 0.000 2.006 241 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 241 E C 1.951 178.609 176.600 0.096 0.000 0.993 241 E CA 1.578 58.029 56.400 0.086 0.000 0.808 241 E CB -0.259 29.479 29.700 0.063 0.000 0.764 241 E HN 0.394 nan 8.360 nan 0.000 0.449 242 E N -0.078 120.190 120.200 0.113 0.000 2.108 242 E HA -0.266 4.083 4.350 -0.000 0.000 0.203 242 E C 1.987 178.658 176.600 0.118 0.000 1.022 242 E CA 1.361 57.832 56.400 0.117 0.000 0.823 242 E CB -0.397 29.401 29.700 0.164 0.000 0.744 242 E HN 0.180 nan 8.360 nan 0.000 0.456 243 F N 1.901 121.861 119.950 0.016 0.000 2.095 243 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 243 F C 2.574 178.345 175.800 -0.049 0.000 1.104 243 F CA 2.036 60.022 58.000 -0.023 0.000 1.232 243 F CB -0.225 38.743 39.000 -0.053 0.000 0.987 243 F HN -0.067 nan 8.300 nan 0.000 0.475 244 Q N 0.434 120.232 119.800 -0.002 0.000 2.224 244 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 244 Q C 1.937 177.872 176.000 -0.108 0.000 0.970 244 Q CA 1.698 57.446 55.803 -0.093 0.000 0.865 244 Q CB -0.351 28.405 28.738 0.029 0.000 0.922 244 Q HN 0.615 nan 8.270 nan 0.000 0.445 245 Q N -1.472 118.292 119.800 -0.059 0.000 2.398 245 Q HA 0.209 4.548 4.340 -0.000 0.000 0.204 245 Q C 1.491 177.448 176.000 -0.070 0.000 0.932 245 Q CA 0.716 56.492 55.803 -0.047 0.000 0.916 245 Q CB 0.242 28.973 28.738 -0.012 0.000 1.024 245 Q HN 0.437 nan 8.270 nan 0.000 0.504 246 A N 0.546 123.312 122.820 -0.089 0.000 2.132 246 A HA -0.039 4.281 4.320 -0.000 0.000 0.213 246 A C 1.636 179.226 177.584 0.010 0.000 1.154 246 A CA 0.615 52.633 52.037 -0.032 0.000 0.753 246 A CB 0.126 19.152 19.000 0.042 0.000 0.826 246 A HN 0.089 nan 8.150 nan 0.000 0.469 247 K N 0.054 120.359 120.400 -0.158 0.000 2.098 247 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 247 K C 1.524 178.165 176.600 0.069 0.000 1.051 247 K CA 1.279 57.504 56.287 -0.103 0.000 0.957 247 K CB -0.067 32.190 32.500 -0.405 0.000 0.738 247 K HN 0.515 nan 8.250 nan 0.000 0.447 248 E N 0.630 120.823 120.200 -0.010 0.000 2.409 248 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 248 E C 1.521 178.104 176.600 -0.028 0.000 1.024 248 E CA 0.456 56.858 56.400 0.003 0.000 0.861 248 E CB 0.119 29.809 29.700 -0.016 0.000 0.788 248 E HN 0.109 nan 8.360 nan 0.000 0.521 249 L N -1.050 120.119 121.223 -0.089 0.000 2.463 249 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 249 L C 0.903 177.582 176.870 -0.319 0.000 1.088 249 L CA 1.061 55.753 54.840 -0.247 0.000 0.849 249 L CB 0.374 42.189 42.059 -0.407 0.000 1.012 249 L HN -0.064 nan 8.230 nan 0.000 0.468 250 F N -1.135 118.857 119.950 0.069 0.000 2.661 250 F HA 0.225 4.752 4.527 0.000 0.000 0.306 250 F C 2.192 178.103 175.800 0.186 0.000 1.094 250 F CA 0.325 58.404 58.000 0.132 0.000 1.254 250 F CB -0.453 38.536 39.000 -0.019 0.000 1.040 250 F HN 0.119 nan 8.300 nan 0.000 0.562 251 S N -0.972 114.878 115.700 0.250 0.000 2.584 251 S HA -0.107 4.363 4.470 -0.000 0.000 0.240 251 S C 1.584 176.239 174.600 0.093 0.000 0.975 251 S CA 0.683 58.969 58.200 0.143 0.000 0.949 251 S CB -0.286 62.969 63.200 0.091 0.000 0.761 251 S HN 0.340 nan 8.310 nan 0.000 0.536 252 E N 0.762 121.063 120.200 0.168 0.000 2.046 252 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 252 E C -0.030 176.528 176.600 -0.070 0.000 0.982 252 E CA 0.687 57.097 56.400 0.017 0.000 0.800 252 E CB -0.259 29.413 29.700 -0.046 0.000 0.756 252 E HN 0.667 nan 8.360 nan 0.000 0.449 253 Y N 1.911 122.201 120.300 -0.015 0.000 2.330 253 Y HA -0.010 4.540 4.550 -0.000 0.000 0.341 253 Y C 1.717 177.490 175.900 -0.211 0.000 1.278 253 Y CA -0.221 57.822 58.100 -0.094 0.000 1.453 253 Y CB 0.315 38.730 38.460 -0.075 0.000 1.342 253 Y HN -0.106 nan 8.280 nan 0.000 0.590 254 D N -0.418 119.888 120.400 -0.157 0.000 2.091 254 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 254 D C -0.184 175.783 176.300 -0.555 0.000 0.980 254 D CA 1.568 55.305 54.000 -0.439 0.000 0.831 254 D CB -0.070 40.354 40.800 -0.627 0.000 0.987 254 D HN 0.620 nan 8.370 nan 0.000 0.460 255 H N -1.095 117.814 119.070 -0.267 0.000 2.637 255 H HA 0.531 5.087 4.556 -0.000 0.000 0.363 255 H C -0.968 174.002 175.328 -0.598 0.000 1.131 255 H CA -0.885 54.861 56.048 -0.503 0.000 1.183 255 H CB 2.582 31.945 29.762 -0.664 0.000 1.637 255 H HN -0.280 nan 8.280 nan 0.000 0.531 256 V N 3.448 123.089 119.914 -0.455 0.000 2.407 256 V HA 0.182 4.302 4.120 -0.000 0.000 0.291 256 V C -0.881 174.979 176.094 -0.390 0.000 1.018 256 V CA -0.715 61.360 62.300 -0.376 0.000 0.842 256 V CB 0.718 32.556 31.823 0.024 0.000 0.996 256 V HN 0.594 nan 8.190 nan 0.000 0.426 257 F N 4.040 123.900 119.950 -0.149 0.000 2.377 257 F HA 0.364 4.891 4.527 -0.000 0.000 0.360 257 F C 0.480 176.326 175.800 0.076 0.000 1.147 257 F CA -0.534 57.444 58.000 -0.037 0.000 1.170 257 F CB 1.000 39.968 39.000 -0.054 0.000 1.339 257 F HN 0.220 nan 8.300 nan 0.000 0.552 258 V N 3.027 123.075 119.914 0.223 0.000 2.470 258 V HA 0.076 4.196 4.120 -0.000 0.000 0.276 258 V C 0.008 176.209 176.094 0.178 0.000 1.040 258 V CA -0.322 62.105 62.300 0.211 0.000 1.008 258 V CB 0.912 32.875 31.823 0.233 0.000 0.990 258 V HN 0.562 nan 8.190 nan 0.000 0.477 259 D N 3.362 123.849 120.400 0.145 0.000 2.198 259 D HA 0.723 5.363 4.640 -0.000 0.000 0.247 259 D C 0.128 176.481 176.300 0.088 0.000 1.010 259 D CA -0.137 53.916 54.000 0.088 0.000 0.880 259 D CB 1.952 42.766 40.800 0.024 0.000 1.209 259 D HN 0.730 nan 8.370 nan 0.000 0.451 260 T N -0.618 113.998 114.554 0.103 0.000 2.724 260 T HA 0.803 5.153 4.350 -0.000 0.000 0.274 260 T C -0.339 174.414 174.700 0.088 0.000 0.984 260 T CA -0.972 61.192 62.100 0.107 0.000 1.024 260 T CB 0.850 69.835 68.868 0.196 0.000 1.320 260 T HN 0.420 nan 8.240 nan 0.000 0.555 261 A N -0.346 122.517 122.820 0.072 0.000 2.293 261 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 261 A C 0.595 178.191 177.584 0.021 0.000 1.119 261 A CA -0.412 51.646 52.037 0.034 0.000 0.823 261 A CB 0.068 19.068 19.000 -0.000 0.000 1.097 261 A HN 1.294 nan 8.150 nan 0.000 0.491 262 G N 1.722 110.514 108.800 -0.013 0.000 2.356 262 G HA2 0.531 4.491 3.960 -0.000 0.000 0.312 262 G HA3 0.531 4.491 3.960 -0.000 0.000 0.312 262 G C -0.132 174.612 174.900 -0.260 0.000 1.096 262 G CA -0.495 44.570 45.100 -0.058 0.000 0.950 262 G HN 0.574 nan 8.290 nan 0.000 0.428 263 R N 1.520 121.661 120.500 -0.599 0.000 2.854 263 R HA 0.244 4.584 4.340 -0.000 0.000 0.271 263 R C -0.619 175.213 176.300 -0.779 0.000 0.996 263 R CA -1.253 54.293 56.100 -0.924 0.000 0.961 263 R CB 1.395 30.821 30.300 -1.457 0.000 1.182 263 R HN 0.569 nan 8.270 nan 0.000 0.479 264 N N 1.474 119.848 118.700 -0.545 0.000 2.498 264 N HA -0.017 4.723 4.740 -0.000 0.000 0.277 264 N C 0.169 175.643 175.510 -0.060 0.000 1.208 264 N CA 0.092 53.041 53.050 -0.168 0.000 1.029 264 N CB -0.198 38.275 38.487 -0.022 0.000 1.403 264 N HN 0.395 nan 8.380 nan 0.000 0.500 265 F N 1.497 121.467 119.950 0.033 0.000 2.373 265 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 265 F C 2.134 177.915 175.800 -0.031 0.000 1.080 265 F CA 0.767 58.763 58.000 -0.006 0.000 1.417 265 F CB -0.051 38.920 39.000 -0.048 0.000 1.070 265 F HN 0.498 nan 8.300 nan 0.000 0.546 266 K N 0.347 120.857 120.400 0.182 0.000 2.360 266 K HA -0.188 4.132 4.320 -0.000 0.000 0.201 266 K C 0.066 176.702 176.600 0.060 0.000 1.046 266 K CA 0.803 57.157 56.287 0.113 0.000 0.945 266 K CB -0.272 32.300 32.500 0.121 0.000 0.750 266 K HN 0.179 nan 8.250 nan 0.000 0.464 267 D N 0.364 120.809 120.400 0.076 0.000 2.396 267 D HA 0.063 4.703 4.640 -0.000 0.000 0.225 267 D C -1.564 174.705 176.300 -0.051 0.000 1.121 267 D CA -2.400 51.598 54.000 -0.003 0.000 0.853 267 D CB 1.410 42.199 40.800 -0.019 0.000 1.043 267 D HN -0.087 nan 8.370 nan 0.000 0.500 268 P HA -0.261 nan 4.420 nan 0.000 0.221 268 P C 1.185 178.398 177.300 -0.145 0.000 1.141 268 P CA 0.863 63.899 63.100 -0.106 0.000 0.794 268 P CB 0.262 31.900 31.700 -0.102 0.000 0.764 269 Q N -0.573 119.081 119.800 -0.244 0.000 2.226 269 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 269 Q C 1.243 177.020 176.000 -0.372 0.000 0.975 269 Q CA 1.410 56.997 55.803 -0.361 0.000 0.866 269 Q CB -0.257 28.151 28.738 -0.550 0.000 0.915 269 Q HN 0.308 nan 8.270 nan 0.000 0.440 270 Y N -1.073 119.157 120.300 -0.117 0.000 2.510 270 Y HA 0.050 4.600 4.550 -0.000 0.000 0.273 270 Y C 1.657 177.540 175.900 -0.028 0.000 1.119 270 Y CA -0.094 57.925 58.100 -0.134 0.000 1.286 270 Y CB 0.294 38.584 38.460 -0.282 0.000 1.061 270 Y HN 0.074 nan 8.280 nan 0.000 0.542 271 I N -0.057 120.561 120.570 0.080 0.000 2.617 271 I HA -0.174 3.996 4.170 -0.000 0.000 0.256 271 I C 1.749 177.839 176.117 -0.044 0.000 1.167 271 I CA 1.105 62.386 61.300 -0.032 0.000 1.469 271 I CB -0.319 37.548 38.000 -0.221 0.000 1.098 271 I HN 0.128 nan 8.210 nan 0.000 0.436 272 D N 0.100 120.473 120.400 -0.046 0.000 2.149 272 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 272 D C 1.973 178.264 176.300 -0.014 0.000 0.972 272 D CA 0.859 54.834 54.000 -0.042 0.000 0.835 272 D CB -0.022 40.742 40.800 -0.061 0.000 0.966 272 D HN 0.469 nan 8.370 nan 0.000 0.476 273 E N 0.565 120.765 120.200 -0.000 0.000 2.077 273 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 273 E C 2.184 178.793 176.600 0.016 0.000 0.989 273 E CA 0.507 56.915 56.400 0.013 0.000 0.800 273 E CB -0.002 29.727 29.700 0.048 0.000 0.746 273 E HN 0.063 nan 8.360 nan 0.000 0.452 274 L N 1.434 122.684 121.223 0.044 0.000 2.083 274 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 274 L C 1.873 178.788 176.870 0.075 0.000 1.083 274 L CA 1.782 56.645 54.840 0.037 0.000 0.752 274 L CB -0.134 41.939 42.059 0.023 0.000 0.899 274 L HN -0.043 nan 8.230 nan 0.000 0.433 275 K N -0.797 119.656 120.400 0.089 0.000 2.486 275 K HA -0.059 4.261 4.320 -0.000 0.000 0.194 275 K C 1.627 178.272 176.600 0.076 0.000 1.033 275 K CA 0.346 56.724 56.287 0.152 0.000 1.004 275 K CB 0.128 32.671 32.500 0.072 0.000 0.798 275 K HN 0.359 nan 8.250 nan 0.000 0.495 276 E N 0.347 120.557 120.200 0.016 0.000 2.022 276 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 276 E C 2.089 178.661 176.600 -0.048 0.000 0.973 276 E CA 1.236 57.634 56.400 -0.005 0.000 0.816 276 E CB -0.580 29.115 29.700 -0.009 0.000 0.781 276 E HN 0.092 nan 8.360 nan 0.000 0.456 277 T N 1.930 116.419 114.554 -0.109 0.000 2.685 277 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 277 T C 1.230 175.651 174.700 -0.465 0.000 1.034 277 T CA 1.028 62.986 62.100 -0.236 0.000 1.149 277 T CB -0.108 68.577 68.868 -0.304 0.000 0.860 277 T HN 0.044 nan 8.240 nan 0.000 0.449 278 I N 1.450 121.737 120.570 -0.472 0.000 2.382 278 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 278 I C -2.128 173.858 176.117 -0.218 0.000 1.007 278 I CA -2.450 58.496 61.300 -0.590 0.000 1.142 278 I CB 2.393 39.802 38.000 -0.985 0.000 1.289 278 I HN -0.128 nan 8.210 nan 0.000 0.453 279 P HA -0.014 nan 4.420 nan 0.000 0.239 279 P C 0.080 177.493 177.300 0.189 0.000 1.184 279 P CA 0.281 63.435 63.100 0.090 0.000 0.760 279 P CB -0.125 31.630 31.700 0.092 0.000 0.884 280 F N 0.230 120.233 119.950 0.089 0.000 2.829 280 F HA -0.262 4.265 4.527 -0.000 0.000 0.237 280 F C 1.399 177.256 175.800 0.095 0.000 1.017 280 F CA 0.290 58.349 58.000 0.099 0.000 0.882 280 F CB -1.738 37.304 39.000 0.071 0.000 0.795 280 F HN 0.190 nan 8.300 nan 0.000 0.848 281 E N -0.298 120.025 120.200 0.204 0.000 4.068 281 E HA 0.163 4.513 4.350 -0.000 0.000 0.355 281 E C 1.418 178.124 176.600 0.177 0.000 1.511 281 E CA 0.375 56.876 56.400 0.168 0.000 1.957 281 E CB 0.012 29.795 29.700 0.137 0.000 1.345 281 E HN 0.242 nan 8.360 nan 0.000 0.796 282 S N -0.572 115.212 115.700 0.140 0.000 2.470 282 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 282 S C 1.894 176.576 174.600 0.137 0.000 1.006 282 S CA 0.591 58.866 58.200 0.125 0.000 0.934 282 S CB -0.142 63.111 63.200 0.090 0.000 0.778 282 S HN 0.411 nan 8.310 nan 0.000 0.517 283 S N 1.715 117.512 115.700 0.161 0.000 2.447 283 S HA 0.204 4.674 4.470 -0.000 0.000 0.233 283 S C 0.754 175.485 174.600 0.219 0.000 1.006 283 S CA 0.428 58.728 58.200 0.167 0.000 0.957 283 S CB -0.485 62.850 63.200 0.225 0.000 0.773 283 S HN 0.533 nan 8.310 nan 0.000 0.507 284 I N 1.495 122.224 120.570 0.265 0.000 2.532 284 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 284 I C 0.253 176.516 176.117 0.243 0.000 1.014 284 I CA -0.282 61.189 61.300 0.285 0.000 1.340 284 I CB 0.951 39.100 38.000 0.249 0.000 1.422 284 I HN 0.075 nan 8.210 nan 0.000 0.528 285 Q N 5.109 125.059 119.800 0.250 0.000 2.616 285 Q HA 0.282 4.622 4.340 -0.000 0.000 0.250 285 Q C -1.116 175.082 176.000 0.331 0.000 0.991 285 Q CA -0.558 55.387 55.803 0.237 0.000 0.707 285 Q CB 1.180 30.066 28.738 0.247 0.000 1.247 285 Q HN 0.818 nan 8.270 nan 0.000 0.491 286 S N 2.153 118.003 115.700 0.251 0.000 2.562 286 S HA 0.619 5.089 4.470 -0.000 0.000 0.275 286 S C -0.529 174.046 174.600 -0.042 0.000 1.281 286 S CA -0.460 57.870 58.200 0.218 0.000 1.045 286 S CB 0.639 64.058 63.200 0.366 0.000 0.962 286 S HN 0.376 nan 8.310 nan 0.000 0.503 287 F N 1.458 121.155 119.950 -0.421 0.000 2.493 287 F HA 0.494 5.021 4.527 -0.000 0.000 0.329 287 F C -0.274 175.035 175.800 -0.820 0.000 1.126 287 F CA -1.396 56.307 58.000 -0.493 0.000 0.937 287 F CB 1.624 40.458 39.000 -0.278 0.000 1.146 287 F HN 0.517 nan 8.300 nan 0.000 0.442 288 L N 4.781 125.579 121.223 -0.707 0.000 2.265 288 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 288 L C -0.904 175.679 176.870 -0.479 0.000 1.058 288 L CA -0.240 54.131 54.840 -0.783 0.000 0.809 288 L CB 0.799 42.297 42.059 -0.934 0.000 1.179 288 L HN 0.365 nan 8.230 nan 0.000 0.429 289 V N 6.948 126.665 119.914 -0.328 0.000 2.398 289 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 289 V C 0.123 176.183 176.094 -0.056 0.000 1.026 289 V CA -0.462 61.739 62.300 -0.165 0.000 0.868 289 V CB 1.409 33.178 31.823 -0.091 0.000 0.982 289 V HN 0.681 nan 8.190 nan 0.000 0.443 290 L N 2.917 124.119 121.223 -0.035 0.000 2.341 290 L HA 0.701 5.041 4.340 -0.000 0.000 0.254 290 L C -0.285 176.710 176.870 0.209 0.000 1.040 290 L CA -0.628 54.283 54.840 0.119 0.000 0.837 290 L CB 2.389 44.567 42.059 0.199 0.000 1.425 290 L HN 0.581 nan 8.230 nan 0.000 0.414 291 S N -0.517 115.318 115.700 0.225 0.000 2.473 291 S HA 0.562 5.032 4.470 -0.000 0.000 0.307 291 S C 0.689 175.405 174.600 0.195 0.000 1.094 291 S CA -0.003 58.318 58.200 0.201 0.000 1.070 291 S CB 1.829 65.107 63.200 0.130 0.000 1.019 291 S HN 0.706 nan 8.310 nan 0.000 0.480 292 A N 3.758 126.671 122.820 0.155 0.000 2.131 292 A HA -0.011 4.308 4.320 -0.000 0.000 0.220 292 A C 1.846 179.467 177.584 0.060 0.000 1.158 292 A CA 2.068 54.137 52.037 0.053 0.000 0.665 292 A CB -1.108 17.904 19.000 0.018 0.000 0.795 292 A HN 0.847 nan 8.150 nan 0.000 0.460 293 T N 0.286 114.886 114.554 0.077 0.000 3.035 293 T HA 0.277 4.627 4.350 -0.000 0.000 0.268 293 T C 1.063 175.803 174.700 0.066 0.000 1.109 293 T CA 0.667 62.806 62.100 0.065 0.000 1.119 293 T CB -0.342 68.564 68.868 0.062 0.000 0.900 293 T HN 0.610 nan 8.240 nan 0.000 0.503 294 A N 1.617 124.486 122.820 0.083 0.000 2.351 294 A HA 0.404 4.724 4.320 -0.000 0.000 0.257 294 A C 0.146 177.776 177.584 0.076 0.000 1.087 294 A CA -0.462 51.623 52.037 0.079 0.000 0.798 294 A CB 0.312 19.371 19.000 0.098 0.000 1.033 294 A HN 0.337 nan 8.150 nan 0.000 0.488 295 K N 1.142 121.577 120.400 0.058 0.000 2.297 295 K HA 0.118 4.438 4.320 -0.000 0.000 0.286 295 K C 0.437 177.080 176.600 0.071 0.000 1.053 295 K CA -0.148 56.178 56.287 0.066 0.000 0.940 295 K CB 0.526 33.047 32.500 0.035 0.000 1.019 295 K HN 0.725 nan 8.250 nan 0.000 0.475 296 Y N 2.983 123.292 120.300 0.016 0.000 2.096 296 Y HA -0.394 4.156 4.550 -0.000 0.000 0.276 296 Y C 1.952 177.855 175.900 0.004 0.000 1.209 296 Y CA 2.253 60.367 58.100 0.024 0.000 1.137 296 Y CB -0.071 38.409 38.460 0.033 0.000 0.956 296 Y HN 0.716 nan 8.280 nan 0.000 0.506 297 E N 0.264 120.354 120.200 -0.182 0.000 2.267 297 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 297 E C 1.597 177.913 176.600 -0.473 0.000 0.998 297 E CA 1.694 57.895 56.400 -0.333 0.000 0.830 297 E CB -0.314 29.312 29.700 -0.123 0.000 0.751 297 E HN 0.628 nan 8.360 nan 0.000 0.491 298 D N -1.132 119.091 120.400 -0.295 0.000 2.202 298 D HA -0.007 4.633 4.640 -0.000 0.000 0.214 298 D C 1.909 178.128 176.300 -0.136 0.000 0.967 298 D CA 0.652 54.508 54.000 -0.239 0.000 0.871 298 D CB -0.205 40.542 40.800 -0.089 0.000 1.020 298 D HN 0.245 nan 8.370 nan 0.000 0.474 299 M N 0.867 120.422 119.600 -0.075 0.000 2.106 299 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 299 M C 2.178 178.469 176.300 -0.016 0.000 1.068 299 M CA 1.372 56.686 55.300 0.022 0.000 1.100 299 M CB -0.146 32.506 32.600 0.087 0.000 1.351 299 M HN -0.085 nan 8.290 nan 0.000 0.404 300 K N -0.116 120.154 120.400 -0.217 0.000 2.000 300 K HA -0.242 4.078 4.320 -0.000 0.000 0.218 300 K C 1.705 178.356 176.600 0.085 0.000 1.053 300 K CA 2.082 58.270 56.287 -0.164 0.000 0.946 300 K CB -0.323 31.942 32.500 -0.393 0.000 0.723 300 K HN 0.540 nan 8.250 nan 0.000 0.446 301 H N -0.035 118.993 119.070 -0.071 0.000 2.387 301 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 301 H C 1.404 176.742 175.328 0.017 0.000 1.099 301 H CA 1.146 57.181 56.048 -0.021 0.000 1.315 301 H CB -0.256 29.497 29.762 -0.014 0.000 1.380 301 H HN 0.353 nan 8.280 nan 0.000 0.513 302 I N -1.148 119.533 120.570 0.185 0.000 3.585 302 I HA 0.148 4.318 4.170 -0.000 0.000 0.325 302 I C 0.035 176.299 176.117 0.245 0.000 1.370 302 I CA 0.097 61.508 61.300 0.185 0.000 1.298 302 I CB 0.392 38.531 38.000 0.233 0.000 1.387 302 I HN -0.058 nan 8.210 nan 0.000 0.466 303 V N 0.860 120.887 119.914 0.188 0.000 3.432 303 V HA 0.154 4.273 4.120 -0.000 0.000 0.290 303 V C 1.477 177.652 176.094 0.134 0.000 1.591 303 V CA 0.178 62.604 62.300 0.210 0.000 1.069 303 V CB 0.546 32.482 31.823 0.188 0.000 0.892 303 V HN 0.302 nan 8.190 nan 0.000 0.436 304 K N 0.354 120.800 120.400 0.077 0.000 2.354 304 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 304 K C 2.063 178.647 176.600 -0.026 0.000 1.045 304 K CA 0.177 56.477 56.287 0.023 0.000 1.026 304 K CB 0.153 32.653 32.500 -0.000 0.000 0.866 304 K HN 0.164 nan 8.250 nan 0.000 0.530 305 R N -0.382 120.077 120.500 -0.070 0.000 2.080 305 R HA 0.103 4.442 4.340 -0.000 0.000 0.222 305 R C 1.406 177.555 176.300 -0.250 0.000 1.107 305 R CA 0.960 56.940 56.100 -0.200 0.000 0.980 305 R CB -0.733 29.376 30.300 -0.318 0.000 0.879 305 R HN 0.130 nan 8.270 nan 0.000 0.439 306 F N 2.451 122.330 119.950 -0.118 0.000 2.802 306 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 306 F C 2.153 177.865 175.800 -0.147 0.000 1.168 306 F CA 0.617 58.513 58.000 -0.175 0.000 1.433 306 F CB -0.446 38.442 39.000 -0.187 0.000 1.115 306 F HN 0.035 nan 8.300 nan 0.000 0.582 307 S N -0.944 114.783 115.700 0.044 0.000 2.440 307 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 307 S C 2.093 176.673 174.600 -0.034 0.000 1.010 307 S CA 1.316 59.518 58.200 0.003 0.000 0.972 307 S CB -0.849 62.349 63.200 -0.003 0.000 0.774 307 S HN 0.431 nan 8.310 nan 0.000 0.501 308 S N 1.301 116.969 115.700 -0.053 0.000 2.421 308 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 308 S C 0.884 175.412 174.600 -0.119 0.000 1.035 308 S CA 0.228 58.382 58.200 -0.077 0.000 0.953 308 S CB -0.909 62.243 63.200 -0.080 0.000 0.810 308 S HN 0.775 nan 8.310 nan 0.000 0.497 309 V N 4.223 124.048 119.914 -0.148 0.000 2.387 309 V HA 0.413 4.533 4.120 -0.000 0.000 0.260 309 V C -2.585 173.326 176.094 -0.304 0.000 1.054 309 V CA -2.557 59.555 62.300 -0.314 0.000 0.967 309 V CB 0.093 31.702 31.823 -0.358 0.000 1.036 309 V HN 0.194 nan 8.190 nan 0.000 0.481 310 P HA 0.043 nan 4.420 nan 0.000 0.263 310 P C -0.637 176.532 177.300 -0.217 0.000 1.175 310 P CA 0.348 63.319 63.100 -0.215 0.000 0.761 310 P CB 0.893 32.508 31.700 -0.141 0.000 0.794 311 V N 3.989 123.777 119.914 -0.211 0.000 2.482 311 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 311 V C 1.089 176.977 176.094 -0.344 0.000 1.026 311 V CA -0.452 61.675 62.300 -0.289 0.000 0.856 311 V CB 1.292 32.863 31.823 -0.421 0.000 1.001 311 V HN 0.383 nan 8.190 nan 0.000 0.424 312 N N 2.227 120.702 118.700 -0.375 0.000 2.092 312 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 312 N C 0.733 175.890 175.510 -0.589 0.000 1.040 312 N CA 1.109 53.901 53.050 -0.429 0.000 0.845 312 N CB 0.094 38.322 38.487 -0.432 0.000 1.017 312 N HN 0.631 nan 8.380 nan 0.000 0.426 313 Q N -1.438 117.824 119.800 -0.897 0.000 3.017 313 Q HA 0.388 4.728 4.340 -0.000 0.000 0.299 313 Q C -1.215 174.335 176.000 -0.751 0.000 1.046 313 Q CA -0.593 54.715 55.803 -0.825 0.000 0.821 313 Q CB 0.806 28.942 28.738 -1.003 0.000 1.481 313 Q HN 0.159 nan 8.270 nan 0.000 0.494 314 Y N -0.360 119.602 120.300 -0.563 0.000 2.549 314 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 314 Y C -0.290 175.355 175.900 -0.425 0.000 1.053 314 Y CA -0.729 57.022 58.100 -0.580 0.000 1.105 314 Y CB 1.592 39.595 38.460 -0.761 0.000 1.258 314 Y HN 0.333 nan 8.280 nan 0.000 0.478 315 I N 3.339 123.757 120.570 -0.253 0.000 2.531 315 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 315 I C -1.661 174.319 176.117 -0.230 0.000 1.083 315 I CA -0.452 60.785 61.300 -0.105 0.000 1.071 315 I CB 1.130 39.155 38.000 0.042 0.000 1.210 315 I HN 0.329 nan 8.210 nan 0.000 0.450 316 F N 4.102 124.066 119.950 0.024 0.000 2.385 316 F HA 0.417 4.944 4.527 -0.000 0.000 0.360 316 F C 0.994 176.808 175.800 0.024 0.000 1.122 316 F CA -0.609 57.388 58.000 -0.004 0.000 1.090 316 F CB 1.757 40.706 39.000 -0.085 0.000 1.150 316 F HN 0.346 nan 8.300 nan 0.000 0.472 317 T N -0.490 114.186 114.554 0.204 0.000 2.943 317 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 317 T C -0.099 174.676 174.700 0.125 0.000 1.015 317 T CA -0.906 61.273 62.100 0.131 0.000 1.042 317 T CB 1.466 70.383 68.868 0.081 0.000 1.055 317 T HN 0.662 nan 8.240 nan 0.000 0.500 318 K N 0.337 120.793 120.400 0.093 0.000 3.251 318 K HA -0.136 4.184 4.320 -0.000 0.000 0.282 318 K C 0.840 177.488 176.600 0.081 0.000 1.201 318 K CA 0.817 57.151 56.287 0.078 0.000 0.827 318 K CB -1.975 30.568 32.500 0.073 0.000 1.286 318 K HN 0.848 nan 8.250 nan 0.000 0.503 319 I N -1.200 119.426 120.570 0.092 0.000 3.551 319 I HA -0.024 4.146 4.170 -0.000 0.000 0.307 319 I C 0.866 177.028 176.117 0.075 0.000 1.215 319 I CA 0.939 62.292 61.300 0.089 0.000 1.195 319 I CB -0.184 37.885 38.000 0.114 0.000 0.998 319 I HN 0.190 nan 8.210 nan 0.000 0.510 320 D N 0.352 120.789 120.400 0.063 0.000 2.539 320 D HA -0.027 4.613 4.640 -0.000 0.000 0.232 320 D C 0.963 177.289 176.300 0.042 0.000 1.256 320 D CA -0.040 53.990 54.000 0.050 0.000 0.810 320 D CB 0.089 40.917 40.800 0.047 0.000 1.090 320 D HN 0.650 nan 8.370 nan 0.000 0.519 321 E N 0.107 120.334 120.200 0.045 0.000 2.562 321 E HA 0.081 4.431 4.350 -0.000 0.000 0.214 321 E C -0.066 176.557 176.600 0.037 0.000 0.979 321 E CA -0.033 56.390 56.400 0.039 0.000 1.002 321 E CB 1.056 30.780 29.700 0.041 0.000 1.048 321 E HN 0.039 nan 8.360 nan 0.000 0.488 322 T N -1.887 112.691 114.554 0.040 0.000 2.870 322 T HA 0.272 4.622 4.350 -0.000 0.000 0.277 322 T C 0.907 175.624 174.700 0.028 0.000 1.000 322 T CA -0.160 61.961 62.100 0.036 0.000 0.982 322 T CB 1.685 70.577 68.868 0.040 0.000 1.249 322 T HN -0.085 nan 8.240 nan 0.000 0.589 323 T N 1.028 115.596 114.554 0.023 0.000 3.004 323 T HA 0.253 4.603 4.350 -0.000 0.000 0.243 323 T C 0.655 175.361 174.700 0.010 0.000 1.020 323 T CA 0.374 62.483 62.100 0.015 0.000 1.145 323 T CB -0.058 68.816 68.868 0.011 0.000 0.876 323 T HN 0.720 nan 8.240 nan 0.000 0.449 324 S N 0.057 115.764 115.700 0.013 0.000 2.661 324 S HA 0.655 5.125 4.470 -0.000 0.000 0.285 324 S C -0.747 173.868 174.600 0.025 0.000 1.138 324 S CA -0.836 57.367 58.200 0.005 0.000 0.855 324 S CB 1.456 64.649 63.200 -0.012 0.000 1.136 324 S HN -0.001 nan 8.310 nan 0.000 0.484 325 L N 1.289 122.531 121.223 0.032 0.000 3.014 325 L HA 0.450 4.790 4.340 -0.000 0.000 0.263 325 L C 2.049 178.990 176.870 0.119 0.000 1.207 325 L CA 0.327 55.225 54.840 0.097 0.000 1.017 325 L CB -0.269 41.917 42.059 0.212 0.000 1.360 325 L HN 0.994 nan 8.230 nan 0.000 0.560 326 G N -0.179 108.645 108.800 0.040 0.000 2.440 326 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 326 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 326 G C 1.572 176.515 174.900 0.072 0.000 1.154 326 G CA 1.178 46.294 45.100 0.027 0.000 0.767 326 G HN 0.427 nan 8.290 nan 0.000 0.552 327 S N 0.527 116.258 115.700 0.052 0.000 2.359 327 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 327 S C 2.427 177.073 174.600 0.077 0.000 1.039 327 S CA 1.490 59.740 58.200 0.084 0.000 1.042 327 S CB -0.676 62.581 63.200 0.095 0.000 0.915 327 S HN 0.191 nan 8.310 nan 0.000 0.439 328 V N 1.484 121.383 119.914 -0.024 0.000 2.287 328 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 328 V C 1.976 178.038 176.094 -0.053 0.000 1.053 328 V CA 2.036 64.171 62.300 -0.276 0.000 1.027 328 V CB -0.932 30.565 31.823 -0.543 0.000 0.646 328 V HN 0.453 nan 8.190 nan 0.000 0.447 329 F N 2.002 122.007 119.950 0.092 0.000 2.126 329 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 329 F C 2.149 177.965 175.800 0.027 0.000 1.096 329 F CA 2.154 60.257 58.000 0.171 0.000 1.255 329 F CB -0.539 38.518 39.000 0.095 0.000 0.997 329 F HN 0.200 nan 8.300 nan 0.000 0.479 330 N N 0.468 119.298 118.700 0.217 0.000 2.104 330 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 330 N C 1.961 177.508 175.510 0.062 0.000 1.024 330 N CA 1.740 54.746 53.050 -0.072 0.000 0.853 330 N CB -0.356 37.692 38.487 -0.732 0.000 1.008 330 N HN 0.243 nan 8.380 nan 0.000 0.424 331 I N 0.473 121.173 120.570 0.218 0.000 2.193 331 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 331 I C 2.097 178.234 176.117 0.034 0.000 1.084 331 I CA 0.769 62.220 61.300 0.251 0.000 1.365 331 I CB -0.993 37.119 38.000 0.186 0.000 1.064 331 I HN 0.153 nan 8.210 nan 0.000 0.410 332 L N 0.774 121.931 121.223 -0.110 0.000 1.956 332 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 332 L C 2.835 179.617 176.870 -0.147 0.000 1.073 332 L CA 1.927 56.647 54.840 -0.200 0.000 0.762 332 L CB -0.729 41.183 42.059 -0.244 0.000 0.889 332 L HN 0.232 nan 8.230 nan 0.000 0.433 333 A N 0.514 123.176 122.820 -0.264 0.000 1.909 333 A HA -0.288 4.031 4.320 -0.000 0.000 0.221 333 A C 1.622 179.185 177.584 -0.036 0.000 1.223 333 A CA 2.377 54.281 52.037 -0.222 0.000 0.658 333 A CB -0.967 17.925 19.000 -0.180 0.000 0.831 333 A HN 0.701 nan 8.150 nan 0.000 0.462 334 E N -0.320 119.898 120.200 0.029 0.000 2.320 334 E HA 0.436 4.786 4.350 -0.000 0.000 0.234 334 E C -0.514 176.130 176.600 0.073 0.000 1.290 334 E CA -0.025 56.420 56.400 0.074 0.000 1.545 334 E CB -0.053 29.727 29.700 0.134 0.000 1.379 334 E HN 0.227 nan 8.360 nan 0.000 0.437 335 S N 0.267 115.995 115.700 0.046 0.000 2.546 335 S HA 0.234 4.703 4.470 -0.000 0.000 0.274 335 S C 0.122 174.745 174.600 0.039 0.000 1.121 335 S CA -0.923 57.314 58.200 0.061 0.000 0.887 335 S CB 1.753 65.013 63.200 0.099 0.000 1.094 335 S HN 0.027 nan 8.310 nan 0.000 0.474 336 K N 0.849 121.267 120.400 0.031 0.000 2.365 336 K HA 0.139 4.459 4.320 -0.000 0.000 0.199 336 K C 0.338 176.930 176.600 -0.014 0.000 1.045 336 K CA 0.799 57.090 56.287 0.008 0.000 0.962 336 K CB -0.308 32.187 32.500 -0.008 0.000 0.759 336 K HN 0.630 nan 8.250 nan 0.000 0.469 337 I N -3.842 116.710 120.570 -0.029 0.000 2.647 337 I HA 0.545 4.715 4.170 -0.000 0.000 0.295 337 I C 0.552 176.560 176.117 -0.182 0.000 1.078 337 I CA -1.334 59.906 61.300 -0.100 0.000 1.048 337 I CB 1.608 39.508 38.000 -0.168 0.000 1.239 337 I HN -0.090 nan 8.210 nan 0.000 0.421 338 G N 3.049 111.620 108.800 -0.382 0.000 2.447 338 G HA2 0.513 4.473 3.960 -0.000 0.000 0.269 338 G HA3 0.513 4.473 3.960 -0.000 0.000 0.269 338 G C -0.058 174.375 174.900 -0.780 0.000 1.455 338 G CA 0.119 44.602 45.100 -1.029 0.000 1.061 338 G HN 1.264 nan 8.290 nan 0.000 0.545 339 V N -2.933 116.359 119.914 -1.036 0.000 2.881 339 V HA 0.857 4.977 4.120 -0.000 0.000 0.316 339 V C 0.971 176.825 176.094 -0.398 0.000 1.070 339 V CA 0.206 62.174 62.300 -0.554 0.000 0.976 339 V CB 1.377 32.902 31.823 -0.496 0.000 1.038 339 V HN 0.915 nan 8.190 nan 0.000 0.446 340 G N 1.177 109.773 108.800 -0.341 0.000 2.645 340 G HA2 0.417 4.377 3.960 -0.000 0.000 0.207 340 G HA3 0.417 4.377 3.960 -0.000 0.000 0.207 340 G C -0.122 174.269 174.900 -0.849 0.000 1.145 340 G CA 0.140 44.930 45.100 -0.517 0.000 0.831 340 G HN 0.576 nan 8.290 nan 0.000 0.563 341 F N -1.400 118.613 119.950 0.105 0.000 2.685 341 F HA 0.735 5.262 4.527 -0.000 0.000 0.315 341 F C -0.394 175.441 175.800 0.059 0.000 1.126 341 F CA -1.002 57.042 58.000 0.072 0.000 0.950 341 F CB 1.926 40.944 39.000 0.031 0.000 1.360 341 F HN -0.234 nan 8.300 nan 0.000 0.469 342 M N 1.713 121.480 119.600 0.278 0.000 2.164 342 M HA 0.267 4.747 4.480 -0.000 0.000 0.260 342 M C -0.631 175.760 176.300 0.152 0.000 0.974 342 M CA -0.564 54.855 55.300 0.199 0.000 1.020 342 M CB 2.183 34.895 32.600 0.187 0.000 1.903 342 M HN 0.757 nan 8.290 nan 0.000 0.469 343 T N -0.845 113.778 114.554 0.114 0.000 2.748 343 T HA 0.381 4.730 4.350 -0.000 0.000 0.304 343 T C 0.430 175.176 174.700 0.076 0.000 1.041 343 T CA -0.297 61.844 62.100 0.068 0.000 1.033 343 T CB 0.487 69.376 68.868 0.035 0.000 0.995 343 T HN 0.830 nan 8.240 nan 0.000 0.536 344 N N -0.382 118.352 118.700 0.056 0.000 2.528 344 N HA 0.338 5.077 4.740 -0.000 0.000 0.266 344 N C -0.072 175.462 175.510 0.041 0.000 1.528 344 N CA -0.506 52.578 53.050 0.057 0.000 0.959 344 N CB 0.438 38.965 38.487 0.066 0.000 1.430 344 N HN 1.140 nan 8.380 nan 0.000 0.511 345 G N 0.041 108.860 108.800 0.033 0.000 2.316 345 G HA2 0.128 4.087 3.960 -0.000 0.000 0.296 345 G HA3 0.128 4.087 3.960 -0.000 0.000 0.296 345 G C -0.626 174.285 174.900 0.019 0.000 1.399 345 G CA -0.505 44.610 45.100 0.025 0.000 0.833 345 G HN -0.012 nan 8.290 nan 0.000 0.565 346 Q N -0.651 119.159 119.800 0.017 0.000 2.391 346 Q HA 0.091 4.431 4.340 -0.000 0.000 0.211 346 Q C 0.590 176.599 176.000 0.015 0.000 0.908 346 Q CA 0.130 55.942 55.803 0.016 0.000 0.920 346 Q CB 0.390 29.137 28.738 0.016 0.000 1.056 346 Q HN 0.555 nan 8.270 nan 0.000 0.523 347 N N 1.141 119.848 118.700 0.012 0.000 2.483 347 N HA 0.116 4.856 4.740 -0.000 0.000 0.264 347 N C -1.108 174.406 175.510 0.007 0.000 1.197 347 N CA -0.246 52.810 53.050 0.011 0.000 0.927 347 N CB 1.051 39.544 38.487 0.009 0.000 1.065 347 N HN -0.129 nan 8.380 nan 0.000 0.461 348 V N 3.527 123.450 119.914 0.015 0.000 2.513 348 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 348 V C -1.788 174.310 176.094 0.007 0.000 1.035 348 V CA -1.210 61.096 62.300 0.009 0.000 0.889 348 V CB 1.777 33.628 31.823 0.048 0.000 0.988 348 V HN 0.714 nan 8.190 nan 0.000 0.440 349 P HA 0.397 nan 4.420 nan 0.000 0.239 349 P C -0.175 177.099 177.300 -0.043 0.000 1.880 349 P CA -0.268 62.802 63.100 -0.049 0.000 1.088 349 P CB 0.901 32.554 31.700 -0.078 0.000 1.721 350 E N -0.178 120.010 120.200 -0.021 0.000 2.318 350 E HA 0.015 4.364 4.350 -0.000 0.000 0.193 350 E C 0.135 176.732 176.600 -0.005 0.000 0.998 350 E CA 0.840 57.234 56.400 -0.010 0.000 0.859 350 E CB -0.021 29.679 29.700 0.000 0.000 0.812 350 E HN 0.297 nan 8.360 nan 0.000 0.492 351 D N 0.968 121.364 120.400 -0.008 0.000 2.485 351 D HA 0.235 4.874 4.640 -0.000 0.000 0.256 351 D C -0.342 175.958 176.300 0.001 0.000 1.141 351 D CA -0.049 53.955 54.000 0.006 0.000 0.942 351 D CB 0.766 41.574 40.800 0.013 0.000 1.003 351 D HN -0.002 nan 8.370 nan 0.000 0.507 352 I N 1.630 122.203 120.570 0.006 0.000 2.785 352 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 352 I C -1.909 174.246 176.117 0.064 0.000 1.446 352 I CA -0.443 60.865 61.300 0.012 0.000 1.028 352 I CB 2.218 40.164 38.000 -0.090 0.000 1.349 352 I HN 0.303 nan 8.210 nan 0.000 0.438 353 Q N 3.697 123.588 119.800 0.152 0.000 2.687 353 Q HA 0.561 4.901 4.340 -0.000 0.000 0.295 353 Q C -1.584 174.583 176.000 0.277 0.000 0.920 353 Q CA -0.834 55.087 55.803 0.196 0.000 0.766 353 Q CB 2.146 30.966 28.738 0.138 0.000 1.467 353 Q HN 0.574 nan 8.270 nan 0.000 0.415 354 T N 0.110 114.807 114.554 0.239 0.000 2.945 354 T HA 0.785 5.135 4.350 -0.000 0.000 0.286 354 T C -1.082 173.718 174.700 0.166 0.000 1.025 354 T CA -0.118 62.092 62.100 0.183 0.000 1.039 354 T CB 1.441 70.396 68.868 0.144 0.000 1.068 354 T HN 1.047 nan 8.240 nan 0.000 0.497 355 V N 1.339 121.366 119.914 0.190 0.000 2.852 355 V HA 0.700 4.819 4.120 -0.000 0.000 0.300 355 V C -0.095 176.150 176.094 0.252 0.000 1.205 355 V CA -0.997 61.428 62.300 0.208 0.000 0.940 355 V CB 1.030 33.008 31.823 0.258 0.000 1.047 355 V HN 1.065 nan 8.190 nan 0.000 0.429 356 S N 3.089 118.849 115.700 0.100 0.000 2.614 356 S HA 0.581 5.051 4.470 -0.000 0.000 0.265 356 S C -1.621 172.759 174.600 -0.366 0.000 1.303 356 S CA -0.679 57.489 58.200 -0.054 0.000 1.000 356 S CB 1.157 64.309 63.200 -0.080 0.000 0.935 356 S HN 0.621 nan 8.310 nan 0.000 0.551 357 P HA -0.191 nan 4.420 nan 0.000 0.212 357 P C 1.718 178.751 177.300 -0.445 0.000 1.174 357 P CA 0.774 63.131 63.100 -1.238 0.000 0.934 357 P CB -0.132 30.885 31.700 -1.139 0.000 0.791 358 L N -0.652 120.393 121.223 -0.296 0.000 2.263 358 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 358 L C 2.019 178.831 176.870 -0.096 0.000 1.111 358 L CA 2.254 57.001 54.840 -0.155 0.000 0.773 358 L CB -1.600 40.387 42.059 -0.119 0.000 0.906 358 L HN -0.020 nan 8.230 nan 0.000 0.439 359 G N -1.572 107.182 108.800 -0.075 0.000 2.408 359 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 359 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 359 G C 1.422 176.375 174.900 0.088 0.000 1.156 359 G CA 0.595 45.701 45.100 0.011 0.000 0.793 359 G HN 0.455 nan 8.290 nan 0.000 0.535 360 F N 1.657 121.583 119.950 -0.041 0.000 2.128 360 F HA -0.001 4.526 4.527 -0.000 0.000 0.295 360 F C 2.590 178.420 175.800 0.049 0.000 1.100 360 F CA 0.856 58.894 58.000 0.063 0.000 1.260 360 F CB -0.674 38.438 39.000 0.186 0.000 1.009 360 F HN -0.009 nan 8.300 nan 0.000 0.476 361 V N 1.823 121.582 119.914 -0.257 0.000 2.233 361 V HA -0.410 3.710 4.120 -0.000 0.000 0.252 361 V C 2.615 178.552 176.094 -0.262 0.000 1.063 361 V CA 2.599 64.716 62.300 -0.306 0.000 1.032 361 V CB -0.799 30.951 31.823 -0.123 0.000 0.645 361 V HN 0.324 nan 8.190 nan 0.000 0.446 362 R N -1.084 119.328 120.500 -0.146 0.000 2.244 362 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 362 R C 2.196 178.433 176.300 -0.106 0.000 1.177 362 R CA 1.834 57.873 56.100 -0.102 0.000 1.004 362 R CB -0.433 29.835 30.300 -0.053 0.000 0.873 362 R HN 0.518 nan 8.270 nan 0.000 0.469 363 M N 0.002 119.520 119.600 -0.137 0.000 2.200 363 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 363 M C 2.107 178.323 176.300 -0.140 0.000 1.066 363 M CA 1.320 56.563 55.300 -0.095 0.000 1.127 363 M CB -0.018 32.575 32.600 -0.012 0.000 1.379 363 M HN 0.140 nan 8.290 nan 0.000 0.420 364 L N -0.627 120.441 121.223 -0.257 0.000 2.131 364 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 364 L C 1.088 177.866 176.870 -0.153 0.000 1.092 364 L CA 0.293 55.001 54.840 -0.220 0.000 0.759 364 L CB -0.470 41.407 42.059 -0.305 0.000 0.903 364 L HN 0.318 nan 8.230 nan 0.000 0.435 365 C N 1.826 121.041 119.300 -0.141 0.000 3.461 365 C HA 0.070 4.530 4.460 -0.000 0.000 0.525 365 C C 1.397 176.342 174.990 -0.074 0.000 1.028 365 C CA -0.970 57.987 59.018 -0.103 0.000 1.068 365 C CB -2.497 25.189 27.740 -0.090 0.000 1.402 365 C HN 0.290 nan 8.230 nan 0.000 0.612 366 R N 0.000 120.459 120.500 -0.069 0.000 2.786 366 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 366 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 366 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535