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 2gp1_1_A DATA FIRST_RESID 119 DATA SEQUENCE MQIPGIIMPG LRRLTIRDLL AQGRTSSNAL EYVREEVFTN NXXXXXXXXX DATA SEQUENCE XXESDITFSK QTANVKTIAH WVQASRQVMD DAPMLQSYIN NRLMYGLALK DATA SEQUENCE EEGQLLNGDG TGDNLEGLNK VATAYDTSLN ATGDTRADII AHAIYQVTES DATA SEQUENCE EFSASGIVLN PRDWHNIALL KDNEGRYIFG GPQAFTSNIM WGLPVVPTKA DATA SEQUENCE QAAGTFTVGG FDMASQVFDR MDATVEVSRE DRDNFVKNML TILCEERLAL DATA SEQUENCE AHYRPTAIIK GTFSS 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 119 M HA 0.000 nan 4.480 nan 0.000 0.227 119 M C 0.000 176.307 176.300 0.011 0.000 1.140 119 M CA 0.000 55.308 55.300 0.014 0.000 0.988 119 M CB 0.000 32.612 32.600 0.020 0.000 1.302 120 Q N 5.602 125.407 119.800 0.008 0.000 2.815 120 Q HA 0.252 4.592 4.340 0.000 0.000 0.235 120 Q C -1.009 174.996 176.000 0.007 0.000 1.354 120 Q CA 0.260 56.067 55.803 0.007 0.000 0.953 120 Q CB -0.269 28.472 28.738 0.005 0.000 1.613 120 Q HN 0.676 nan 8.270 nan 0.000 0.572 121 I N 4.036 124.611 120.570 0.008 0.000 2.901 121 I HA 0.282 4.452 4.170 0.000 0.000 0.289 121 I C -2.640 173.480 176.117 0.005 0.000 1.553 121 I CA -1.483 59.821 61.300 0.007 0.000 0.829 121 I CB 1.420 39.425 38.000 0.010 0.000 1.840 121 I HN 0.311 nan 8.210 nan 0.000 0.606 122 P HA 0.364 nan 4.420 nan 0.000 0.186 122 P C 0.151 177.447 177.300 -0.006 0.000 1.776 122 P CA -0.152 62.946 63.100 -0.003 0.000 1.283 122 P CB 1.340 33.037 31.700 -0.006 0.000 1.809 123 G N 2.749 111.547 108.800 -0.004 0.000 2.343 123 G HA2 0.351 4.311 3.960 0.000 0.000 0.254 123 G HA3 0.351 4.311 3.960 0.000 0.000 0.254 123 G C 0.371 175.266 174.900 -0.009 0.000 1.277 123 G CA -0.255 44.842 45.100 -0.004 0.000 0.909 123 G HN 0.689 nan 8.290 nan 0.000 0.502 124 I N 2.302 122.867 120.570 -0.009 0.000 3.516 124 I HA -0.209 3.961 4.170 0.000 0.000 0.126 124 I C -1.050 175.055 176.117 -0.020 0.000 0.976 124 I CA 0.689 61.982 61.300 -0.011 0.000 2.749 124 I CB -0.521 37.474 38.000 -0.009 0.000 1.138 124 I HN 0.317 nan 8.210 nan 0.000 0.344 125 I N 8.617 129.176 120.570 -0.018 0.000 2.512 125 I HA 0.502 4.672 4.170 0.000 0.000 0.287 125 I C -0.075 176.034 176.117 -0.013 0.000 1.069 125 I CA -0.494 60.791 61.300 -0.025 0.000 1.056 125 I CB 1.543 39.525 38.000 -0.029 0.000 1.229 125 I HN 0.524 nan 8.210 nan 0.000 0.429 126 M N 5.723 125.316 119.600 -0.013 0.000 2.593 126 M HA 0.532 5.012 4.480 0.000 0.000 0.290 126 M C -2.609 173.696 176.300 0.009 0.000 1.244 126 M CA -1.531 53.768 55.300 -0.002 0.000 0.857 126 M CB 2.609 35.206 32.600 -0.003 0.000 1.738 126 M HN 0.255 nan 8.290 nan 0.000 0.461 127 P HA 0.428 nan 4.420 nan 0.000 0.271 127 P C -0.604 176.721 177.300 0.042 0.000 1.216 127 P CA -0.139 62.993 63.100 0.053 0.000 0.776 127 P CB 0.581 32.304 31.700 0.038 0.000 0.881 128 G N 0.950 109.786 108.800 0.060 0.000 2.727 128 G HA2 0.603 4.563 3.960 0.000 0.000 0.289 128 G HA3 0.603 4.563 3.960 0.000 0.000 0.289 128 G C -1.030 173.895 174.900 0.042 0.000 1.418 128 G CA -0.647 44.472 45.100 0.032 0.000 0.818 128 G HN 0.709 nan 8.290 nan 0.000 0.486 129 L N -1.138 120.095 121.223 0.017 0.000 7.521 129 L HA -0.239 4.101 4.340 0.000 0.000 0.053 129 L C 1.183 178.069 176.870 0.027 0.000 1.498 129 L CA 1.810 56.657 54.840 0.010 0.000 1.495 129 L CB -0.829 41.218 42.059 -0.020 0.000 2.876 129 L HN 2.018 nan 8.230 nan 0.000 1.163 130 R N 0.253 120.771 120.500 0.031 0.000 3.465 130 R HA -0.280 4.060 4.340 0.000 0.000 0.615 130 R C 0.219 176.525 176.300 0.010 0.000 0.241 130 R CA 1.767 57.885 56.100 0.029 0.000 1.893 130 R CB -0.965 29.370 30.300 0.058 0.000 0.874 130 R HN 0.754 nan 8.270 nan 0.000 0.619 131 R N 0.207 120.700 120.500 -0.011 0.000 2.362 131 R HA 0.425 4.765 4.340 0.000 0.000 0.227 131 R C -0.535 175.744 176.300 -0.035 0.000 0.905 131 R CA 0.447 56.533 56.100 -0.024 0.000 1.067 131 R CB -0.217 30.053 30.300 -0.051 0.000 1.078 131 R HN 0.450 nan 8.270 nan 0.000 0.516 132 L N 0.779 121.982 121.223 -0.034 0.000 3.133 132 L HA -0.238 4.102 4.340 0.000 0.000 0.697 132 L C 0.026 176.855 176.870 -0.068 0.000 1.093 132 L CA 0.904 55.718 54.840 -0.042 0.000 1.305 132 L CB -2.096 39.944 42.059 -0.031 0.000 1.841 132 L HN 0.304 nan 8.230 nan 0.000 0.896 133 T N -2.107 112.399 114.554 -0.080 0.000 2.619 133 T HA 0.875 5.225 4.350 0.000 0.000 0.244 133 T C 1.330 175.962 174.700 -0.113 0.000 0.893 133 T CA -0.328 61.706 62.100 -0.109 0.000 1.093 133 T CB 1.041 69.828 68.868 -0.135 0.000 1.567 133 T HN 0.290 nan 8.240 nan 0.000 0.549 134 I N 0.825 121.305 120.570 -0.151 0.000 4.908 134 I HA -0.472 3.698 4.170 0.000 0.000 0.038 134 I C 2.528 178.569 176.117 -0.128 0.000 0.636 134 I CA 1.807 63.012 61.300 -0.158 0.000 0.209 134 I CB -0.770 37.151 38.000 -0.132 0.000 0.323 134 I HN 1.094 nan 8.210 nan 0.000 0.153 135 R N 0.766 121.200 120.500 -0.110 0.000 2.611 135 R HA -0.337 4.003 4.340 0.000 0.000 0.212 135 R C 1.167 177.411 176.300 -0.093 0.000 0.823 135 R CA 3.113 59.154 56.100 -0.098 0.000 0.820 135 R CB -1.283 28.967 30.300 -0.083 0.000 0.774 135 R HN 0.736 nan 8.270 nan 0.000 0.459 136 D N 0.107 120.455 120.400 -0.087 0.000 2.269 136 D HA 0.027 4.667 4.640 0.000 0.000 0.208 136 D C 1.802 178.060 176.300 -0.070 0.000 0.963 136 D CA 1.345 55.302 54.000 -0.072 0.000 0.864 136 D CB 0.053 40.816 40.800 -0.063 0.000 0.936 136 D HN 0.311 nan 8.370 nan 0.000 0.505 137 L N 0.098 121.265 121.223 -0.095 0.000 2.217 137 L HA 0.028 4.368 4.340 0.000 0.000 0.211 137 L C 0.650 177.510 176.870 -0.017 0.000 1.107 137 L CA 0.383 55.175 54.840 -0.079 0.000 0.783 137 L CB -0.212 41.718 42.059 -0.215 0.000 0.919 137 L HN 0.042 nan 8.230 nan 0.000 0.442 138 L N -0.357 120.834 121.223 -0.053 0.000 2.399 138 L HA 0.442 4.782 4.340 0.000 0.000 0.265 138 L C 0.520 177.333 176.870 -0.096 0.000 1.089 138 L CA -0.697 54.104 54.840 -0.064 0.000 0.802 138 L CB 0.869 42.860 42.059 -0.113 0.000 1.180 138 L HN -0.075 nan 8.230 nan 0.000 0.454 139 A N 2.028 124.777 122.820 -0.119 0.000 2.407 139 A HA 0.420 4.740 4.320 0.000 0.000 0.248 139 A C -0.355 177.100 177.584 -0.215 0.000 1.082 139 A CA -0.165 51.794 52.037 -0.130 0.000 0.785 139 A CB 0.351 19.288 19.000 -0.105 0.000 1.020 139 A HN 0.773 nan 8.150 nan 0.000 0.489 140 Q N -0.170 119.521 119.800 -0.181 0.000 2.387 140 Q HA 0.680 5.020 4.340 0.000 0.000 0.273 140 Q C -0.094 175.790 176.000 -0.193 0.000 1.089 140 Q CA -0.558 55.116 55.803 -0.215 0.000 0.824 140 Q CB 2.584 31.241 28.738 -0.135 0.000 1.367 140 Q HN 1.008 nan 8.270 nan 0.000 0.443 141 G N 0.589 109.263 108.800 -0.210 0.000 2.623 141 G HA2 0.472 4.432 3.960 0.000 0.000 0.290 141 G HA3 0.472 4.432 3.960 0.000 0.000 0.290 141 G C -1.213 173.699 174.900 0.021 0.000 1.437 141 G CA -0.779 44.271 45.100 -0.083 0.000 0.798 141 G HN 0.363 nan 8.290 nan 0.000 0.488 142 R N -0.825 119.719 120.500 0.074 0.000 2.606 142 R HA 0.885 5.225 4.340 0.000 0.000 0.249 142 R C -0.564 175.825 176.300 0.147 0.000 1.127 142 R CA -0.586 55.569 56.100 0.092 0.000 1.133 142 R CB 1.537 31.870 30.300 0.055 0.000 1.243 142 R HN 0.634 nan 8.270 nan 0.000 0.558 143 T N -0.947 113.670 114.554 0.106 0.000 2.886 143 T HA 0.107 4.457 4.350 0.000 0.000 0.341 143 T C -1.443 173.288 174.700 0.052 0.000 1.839 143 T CA -0.601 61.551 62.100 0.087 0.000 1.052 143 T CB 0.820 69.746 68.868 0.097 0.000 1.715 143 T HN 0.616 nan 8.240 nan 0.000 0.504 144 S N 1.383 117.103 115.700 0.033 0.000 2.617 144 S HA 0.625 5.095 4.470 0.000 0.000 0.237 144 S C -0.153 174.454 174.600 0.012 0.000 1.142 144 S CA -0.477 57.736 58.200 0.022 0.000 1.167 144 S CB 0.499 63.710 63.200 0.019 0.000 1.068 144 S HN 0.706 nan 8.310 nan 0.000 0.470 145 S N 1.877 117.582 115.700 0.009 0.000 2.618 145 S HA 0.487 4.957 4.470 0.000 0.000 0.277 145 S C 0.082 174.680 174.600 -0.004 0.000 1.138 145 S CA -0.620 57.579 58.200 -0.002 0.000 0.844 145 S CB 1.102 64.294 63.200 -0.013 0.000 1.127 145 S HN 0.463 nan 8.310 nan 0.000 0.474 146 N N 1.432 120.128 118.700 -0.007 0.000 2.322 146 N HA 0.344 5.084 4.740 0.000 0.000 0.194 146 N C -0.230 175.272 175.510 -0.013 0.000 1.126 146 N CA 0.291 53.337 53.050 -0.006 0.000 0.845 146 N CB 0.302 38.786 38.487 -0.004 0.000 0.976 146 N HN 0.698 nan 8.380 nan 0.000 0.475 147 A N -0.196 122.607 122.820 -0.028 0.000 2.583 147 A HA 0.617 4.937 4.320 0.000 0.000 0.292 147 A C -1.940 175.601 177.584 -0.072 0.000 1.045 147 A CA -0.793 51.219 52.037 -0.042 0.000 0.672 147 A CB 0.617 19.599 19.000 -0.030 0.000 1.283 147 A HN 0.117 nan 8.150 nan 0.000 0.419 148 L N 0.776 121.941 121.223 -0.097 0.000 2.381 148 L HA 0.664 5.004 4.340 0.000 0.000 0.268 148 L C -0.181 176.677 176.870 -0.021 0.000 0.997 148 L CA -0.428 54.340 54.840 -0.121 0.000 0.818 148 L CB 2.245 44.083 42.059 -0.367 0.000 1.310 148 L HN 0.914 nan 8.230 nan 0.000 0.416 149 E N 2.146 122.352 120.200 0.010 0.000 2.199 149 E HA 0.585 4.935 4.350 0.000 0.000 0.269 149 E C -1.766 174.914 176.600 0.133 0.000 0.899 149 E CA -0.438 55.961 56.400 -0.003 0.000 0.772 149 E CB 1.884 31.564 29.700 -0.035 0.000 1.155 149 E HN 0.444 nan 8.360 nan 0.000 0.408 150 Y N -0.282 120.033 120.300 0.026 0.000 2.905 150 Y HA 0.657 5.207 4.550 0.000 0.000 0.322 150 Y C -1.729 174.208 175.900 0.061 0.000 1.455 150 Y CA -1.139 56.993 58.100 0.054 0.000 1.083 150 Y CB 0.903 39.451 38.460 0.147 0.000 1.473 150 Y HN 0.102 nan 8.280 nan 0.000 0.449 151 V N 2.462 122.550 119.914 0.290 0.000 2.482 151 V HA 0.590 4.710 4.120 0.000 0.000 0.295 151 V C -0.543 175.755 176.094 0.339 0.000 1.026 151 V CA -0.779 61.631 62.300 0.185 0.000 0.856 151 V CB 1.238 33.106 31.823 0.075 0.000 1.001 151 V HN 0.882 nan 8.190 nan 0.000 0.424 152 R N 2.528 123.247 120.500 0.366 0.000 2.902 152 R HA 0.754 5.094 4.340 0.000 0.000 0.258 152 R C -0.513 175.982 176.300 0.325 0.000 1.071 152 R CA -0.886 55.451 56.100 0.395 0.000 1.024 152 R CB 2.149 32.749 30.300 0.500 0.000 1.184 152 R HN 0.597 nan 8.270 nan 0.000 0.492 153 E N 0.404 120.735 120.200 0.220 0.000 2.200 153 E HA 0.006 4.356 4.350 0.000 0.000 0.283 153 E C -0.324 176.255 176.600 -0.035 0.000 1.015 153 E CA -0.259 56.124 56.400 -0.028 0.000 0.819 153 E CB 1.435 31.099 29.700 -0.059 0.000 1.081 153 E HN 0.682 nan 8.360 nan 0.000 0.397 154 E N 3.182 123.309 120.200 -0.121 0.000 2.048 154 E HA 0.075 4.425 4.350 0.000 0.000 0.193 154 E C -0.519 176.053 176.600 -0.046 0.000 0.956 154 E CA 0.602 56.972 56.400 -0.050 0.000 0.846 154 E CB 0.423 30.099 29.700 -0.040 0.000 0.827 154 E HN 0.320 nan 8.360 nan 0.000 0.466 155 V N 2.223 122.091 119.914 -0.076 0.000 2.378 155 V HA 0.293 4.413 4.120 0.000 0.000 0.288 155 V C -0.979 175.134 176.094 0.032 0.000 1.016 155 V CA -0.753 61.539 62.300 -0.013 0.000 0.840 155 V CB 1.323 33.140 31.823 -0.010 0.000 0.994 155 V HN 0.232 nan 8.190 nan 0.000 0.431 156 F N 4.165 124.054 119.950 -0.101 0.000 2.334 156 F HA 0.484 5.011 4.527 0.000 0.000 0.367 156 F C 0.608 176.374 175.800 -0.057 0.000 1.115 156 F CA -0.925 57.022 58.000 -0.089 0.000 1.116 156 F CB 1.039 40.001 39.000 -0.064 0.000 1.230 156 F HN 0.449 nan 8.300 nan 0.000 0.484 157 T N 5.561 120.313 114.554 0.330 0.000 3.162 157 T HA 0.056 4.406 4.350 0.000 0.000 0.316 157 T C 0.057 174.787 174.700 0.051 0.000 1.182 157 T CA -0.242 61.918 62.100 0.100 0.000 1.015 157 T CB -0.714 68.199 68.868 0.075 0.000 1.089 157 T HN 0.494 nan 8.240 nan 0.000 0.646 158 N N 4.115 122.673 118.700 -0.236 0.000 2.406 158 N HA 0.186 4.926 4.740 0.000 0.000 0.251 158 N C -0.240 175.190 175.510 -0.133 0.000 1.069 158 N CA -0.140 52.730 53.050 -0.301 0.000 0.947 158 N CB 0.346 38.432 38.487 -0.668 0.000 1.111 158 N HN 0.332 nan 8.380 nan 0.000 0.497 172 S N 2.799 118.540 115.700 0.069 0.000 2.648 172 S HA 0.698 5.168 4.470 0.000 0.000 0.305 172 S C -1.048 173.613 174.600 0.101 0.000 1.094 172 S CA -0.919 57.345 58.200 0.107 0.000 0.983 172 S CB 1.852 65.156 63.200 0.174 0.000 1.101 172 S HN 0.546 nan 8.310 nan 0.000 0.514 173 D N 0.010 120.483 120.400 0.120 0.000 2.596 173 D HA 0.596 5.236 4.640 0.000 0.000 0.234 173 D C -1.515 174.809 176.300 0.041 0.000 1.181 173 D CA -0.456 53.585 54.000 0.069 0.000 0.856 173 D CB 1.722 42.552 40.800 0.049 0.000 1.498 173 D HN 0.490 nan 8.370 nan 0.000 0.446 174 I N 1.178 121.714 120.570 -0.058 0.000 2.534 174 I HA 0.224 4.394 4.170 0.000 0.000 0.288 174 I C -0.141 175.778 176.117 -0.330 0.000 1.077 174 I CA -0.556 60.586 61.300 -0.263 0.000 1.051 174 I CB 2.327 40.055 38.000 -0.454 0.000 1.234 174 I HN 0.049 nan 8.210 nan 0.000 0.425 175 T N 5.399 119.725 114.554 -0.380 0.000 2.909 175 T HA 0.651 5.001 4.350 0.000 0.000 0.286 175 T C -0.723 173.647 174.700 -0.550 0.000 1.002 175 T CA -0.077 61.857 62.100 -0.277 0.000 1.074 175 T CB 0.741 69.539 68.868 -0.117 0.000 0.984 175 T HN 0.174 nan 8.240 nan 0.000 0.495 176 F N 0.484 120.435 119.950 0.001 0.000 2.588 176 F HA 0.602 5.129 4.527 0.000 0.000 0.310 176 F C 0.330 176.130 175.800 0.001 0.000 1.082 176 F CA -0.850 57.153 58.000 0.005 0.000 0.929 176 F CB 2.357 41.354 39.000 -0.004 0.000 1.254 176 F HN 0.403 nan 8.300 nan 0.000 0.455 177 S N 0.965 116.780 115.700 0.192 0.000 2.541 177 S HA 0.347 4.817 4.470 0.000 0.000 0.280 177 S C -1.039 173.580 174.600 0.031 0.000 1.112 177 S CA -1.012 57.238 58.200 0.082 0.000 0.925 177 S CB 1.997 65.219 63.200 0.037 0.000 1.067 177 S HN 0.536 nan 8.310 nan 0.000 0.479 178 K N 2.909 123.298 120.400 -0.018 0.000 2.219 178 K HA 0.179 4.499 4.320 0.000 0.000 0.280 178 K C -0.474 176.030 176.600 -0.161 0.000 1.104 178 K CA -0.321 55.918 56.287 -0.080 0.000 0.925 178 K CB 0.147 32.614 32.500 -0.054 0.000 1.261 178 K HN 0.426 nan 8.250 nan 0.000 0.445 179 Q N 1.677 121.280 119.800 -0.328 0.000 2.214 179 Q HA 0.298 4.638 4.340 0.000 0.000 0.251 179 Q C -0.527 175.169 176.000 -0.508 0.000 0.936 179 Q CA -0.306 55.240 55.803 -0.429 0.000 0.894 179 Q CB 2.028 30.474 28.738 -0.487 0.000 1.252 179 Q HN 0.506 nan 8.270 nan 0.000 0.448 180 T N 0.500 114.891 114.554 -0.271 0.000 2.824 180 T HA 0.682 5.032 4.350 0.000 0.000 0.282 180 T C -0.848 173.825 174.700 -0.044 0.000 0.993 180 T CA -0.697 61.313 62.100 -0.151 0.000 0.967 180 T CB 1.479 70.294 68.868 -0.088 0.000 0.960 180 T HN 0.542 nan 8.240 nan 0.000 0.441 181 A N 3.818 126.652 122.820 0.023 0.000 2.328 181 A HA 0.562 4.882 4.320 0.000 0.000 0.318 181 A C 0.101 177.693 177.584 0.013 0.000 1.347 181 A CA -0.935 51.144 52.037 0.071 0.000 0.842 181 A CB 0.124 19.213 19.000 0.148 0.000 1.148 181 A HN 0.736 nan 8.150 nan 0.000 0.499 182 N N 0.961 119.671 118.700 0.017 0.000 2.492 182 N HA 0.182 4.922 4.740 0.000 0.000 0.260 182 N C -0.111 175.410 175.510 0.017 0.000 1.215 182 N CA 0.068 53.122 53.050 0.007 0.000 0.923 182 N CB 1.315 39.807 38.487 0.008 0.000 1.092 182 N HN 0.310 nan 8.380 nan 0.000 0.448 183 V N 2.837 122.757 119.914 0.010 0.000 2.498 183 V HA 0.169 4.289 4.120 0.000 0.000 0.279 183 V C 0.386 176.493 176.094 0.021 0.000 1.048 183 V CA -0.214 62.100 62.300 0.022 0.000 0.967 183 V CB 0.775 32.609 31.823 0.018 0.000 0.988 183 V HN 0.447 nan 8.190 nan 0.000 0.473 184 K N 2.709 123.125 120.400 0.027 0.000 2.316 184 K HA 0.554 4.874 4.320 0.000 0.000 0.251 184 K C -0.374 176.239 176.600 0.021 0.000 0.934 184 K CA -0.547 55.753 56.287 0.021 0.000 0.802 184 K CB 2.099 34.612 32.500 0.022 0.000 1.171 184 K HN 0.622 nan 8.250 nan 0.000 0.426 185 T N 2.673 117.237 114.554 0.017 0.000 2.799 185 T HA 0.535 4.885 4.350 0.000 0.000 0.286 185 T C 0.498 175.211 174.700 0.022 0.000 0.973 185 T CA -0.478 61.634 62.100 0.020 0.000 1.035 185 T CB 0.541 69.419 68.868 0.017 0.000 0.932 185 T HN 0.316 nan 8.240 nan 0.000 0.469 186 I N 2.730 123.317 120.570 0.028 0.000 2.382 186 I HA 0.661 4.831 4.170 0.000 0.000 0.286 186 I C 0.056 176.216 176.117 0.072 0.000 1.002 186 I CA -0.748 60.571 61.300 0.032 0.000 1.135 186 I CB 1.235 39.240 38.000 0.009 0.000 1.288 186 I HN 0.695 nan 8.210 nan 0.000 0.448 187 A N 5.204 128.083 122.820 0.098 0.000 2.527 187 A HA 0.954 5.274 4.320 0.000 0.000 0.293 187 A C -1.234 176.521 177.584 0.286 0.000 1.117 187 A CA -0.548 51.591 52.037 0.170 0.000 0.723 187 A CB 1.590 20.646 19.000 0.093 0.000 1.313 187 A HN 0.952 nan 8.150 nan 0.000 0.411 188 H N -0.862 118.273 119.070 0.110 0.000 3.159 188 H HA 0.480 5.036 4.556 0.000 0.000 0.313 188 H C -1.086 174.409 175.328 0.277 0.000 1.071 188 H CA -1.061 55.105 56.048 0.197 0.000 1.451 188 H CB 0.060 29.901 29.762 0.132 0.000 2.075 188 H HN 1.077 nan 8.280 nan 0.000 0.443 189 W N 3.478 124.725 121.300 -0.089 0.000 2.181 189 W HA 0.771 5.431 4.660 0.000 0.000 0.415 189 W C -1.520 174.936 176.519 -0.105 0.000 1.689 189 W CA -1.365 55.903 57.345 -0.127 0.000 1.859 189 W CB 0.041 29.474 29.460 -0.045 0.000 1.425 189 W HN 0.529 nan 8.180 nan 0.000 0.713 190 V N 1.275 121.019 119.914 -0.283 0.000 2.817 190 V HA 0.188 4.308 4.120 0.000 0.000 0.303 190 V C -0.772 175.054 176.094 -0.446 0.000 1.151 190 V CA -0.721 61.320 62.300 -0.433 0.000 0.929 190 V CB 2.034 33.737 31.823 -0.200 0.000 1.030 190 V HN 0.611 nan 8.190 nan 0.000 0.427 191 Q N 3.941 123.408 119.800 -0.554 0.000 2.274 191 Q HA 0.762 5.102 4.340 0.000 0.000 0.256 191 Q C -0.299 175.586 176.000 -0.192 0.000 0.927 191 Q CA -0.248 55.326 55.803 -0.382 0.000 0.939 191 Q CB 2.058 30.541 28.738 -0.426 0.000 1.201 191 Q HN 0.905 nan 8.270 nan 0.000 0.426 192 A N 2.326 125.080 122.820 -0.110 0.000 2.626 192 A HA 0.272 4.592 4.320 0.000 0.000 0.293 192 A C -0.183 177.381 177.584 -0.034 0.000 1.111 192 A CA -0.559 51.440 52.037 -0.063 0.000 0.874 192 A CB 1.172 20.144 19.000 -0.046 0.000 1.451 192 A HN 0.613 nan 8.150 nan 0.000 0.396 193 S N 0.881 116.561 115.700 -0.032 0.000 3.028 193 S HA -0.185 4.285 4.470 0.000 0.000 0.367 193 S C 1.651 176.246 174.600 -0.009 0.000 1.192 193 S CA 1.183 59.370 58.200 -0.021 0.000 0.959 193 S CB 0.115 63.301 63.200 -0.024 0.000 0.637 193 S HN 0.922 nan 8.310 nan 0.000 0.461 194 R N 2.696 123.192 120.500 -0.007 0.000 2.091 194 R HA -0.181 4.159 4.340 0.000 0.000 0.238 194 R C 2.141 178.441 176.300 -0.001 0.000 1.136 194 R CA 2.334 58.435 56.100 0.002 0.000 0.959 194 R CB -0.322 29.974 30.300 -0.007 0.000 0.856 194 R HN 0.780 nan 8.270 nan 0.000 0.437 195 Q N -0.292 119.503 119.800 -0.010 0.000 2.124 195 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 195 Q C 1.862 177.860 176.000 -0.004 0.000 0.977 195 Q CA 1.457 57.256 55.803 -0.008 0.000 0.850 195 Q CB 0.060 28.790 28.738 -0.013 0.000 0.901 195 Q HN 0.185 nan 8.270 nan 0.000 0.429 196 V N 0.126 120.036 119.914 -0.006 0.000 3.444 196 V HA -0.085 4.035 4.120 0.000 0.000 0.271 196 V C 1.380 177.477 176.094 0.005 0.000 1.188 196 V CA 0.879 63.177 62.300 -0.003 0.000 1.168 196 V CB -0.474 31.344 31.823 -0.009 0.000 0.810 196 V HN 0.376 nan 8.190 nan 0.000 0.500 197 M N -1.117 118.488 119.600 0.008 0.000 2.858 197 M HA 0.160 4.640 4.480 0.000 0.000 0.255 197 M C 1.649 177.959 176.300 0.016 0.000 1.336 197 M CA 1.005 56.315 55.300 0.015 0.000 1.220 197 M CB -0.621 31.992 32.600 0.021 0.000 1.252 197 M HN 0.225 nan 8.290 nan 0.000 0.538 198 D N 0.910 121.318 120.400 0.014 0.000 2.110 198 D HA -0.092 4.548 4.640 0.000 0.000 0.202 198 D C 1.319 177.625 176.300 0.009 0.000 0.975 198 D CA 1.188 55.196 54.000 0.013 0.000 0.839 198 D CB 0.092 40.900 40.800 0.013 0.000 0.996 198 D HN 0.231 nan 8.370 nan 0.000 0.464 199 D N 0.172 120.575 120.400 0.006 0.000 2.277 199 D HA 0.015 4.655 4.640 0.000 0.000 0.208 199 D C 0.448 176.750 176.300 0.004 0.000 0.962 199 D CA 0.384 54.386 54.000 0.003 0.000 0.865 199 D CB 0.329 41.129 40.800 -0.001 0.000 0.939 199 D HN 0.022 nan 8.370 nan 0.000 0.510 200 A N 1.115 123.939 122.820 0.007 0.000 3.047 200 A HA 0.405 4.725 4.320 0.000 0.000 0.337 200 A C -1.818 175.777 177.584 0.018 0.000 1.143 200 A CA -1.089 50.954 52.037 0.010 0.000 0.905 200 A CB 0.844 19.848 19.000 0.007 0.000 1.088 200 A HN -0.118 nan 8.150 nan 0.000 0.488 201 P HA -0.165 nan 4.420 nan 0.000 0.216 201 P C 1.663 178.981 177.300 0.030 0.000 1.153 201 P CA 1.210 64.323 63.100 0.021 0.000 0.844 201 P CB -0.094 31.616 31.700 0.017 0.000 0.787 202 M N -1.524 118.095 119.600 0.033 0.000 2.394 202 M HA 0.034 4.514 4.480 0.000 0.000 0.264 202 M C 1.832 178.180 176.300 0.080 0.000 1.073 202 M CA 1.630 56.959 55.300 0.049 0.000 1.111 202 M CB -2.112 30.513 32.600 0.041 0.000 1.401 202 M HN -0.121 nan 8.290 nan 0.000 0.448 203 L N -0.068 121.194 121.223 0.065 0.000 2.179 203 L HA -0.082 4.258 4.340 0.000 0.000 0.208 203 L C 2.626 179.554 176.870 0.097 0.000 1.096 203 L CA 1.314 56.206 54.840 0.087 0.000 0.779 203 L CB -0.435 41.649 42.059 0.041 0.000 0.922 203 L HN 0.568 nan 8.230 nan 0.000 0.443 204 Q N -0.464 119.371 119.800 0.058 0.000 2.046 204 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 204 Q C 2.130 178.152 176.000 0.037 0.000 0.975 204 Q CA 2.034 57.861 55.803 0.041 0.000 0.836 204 Q CB -0.079 28.675 28.738 0.027 0.000 0.896 204 Q HN 0.566 nan 8.270 nan 0.000 0.428 205 S N -0.407 115.317 115.700 0.041 0.000 2.419 205 S HA -0.170 4.300 4.470 0.000 0.000 0.235 205 S C 1.322 175.918 174.600 -0.008 0.000 1.019 205 S CA 1.217 59.428 58.200 0.019 0.000 0.982 205 S CB -0.291 62.929 63.200 0.033 0.000 0.789 205 S HN 0.495 nan 8.310 nan 0.000 0.490 206 Y N 1.013 121.311 120.300 -0.004 0.000 2.343 206 Y HA 0.228 4.778 4.550 0.000 0.000 0.294 206 Y C 1.870 177.769 175.900 -0.001 0.000 1.122 206 Y CA 0.457 58.553 58.100 -0.006 0.000 1.173 206 Y CB -0.095 38.357 38.460 -0.013 0.000 1.077 206 Y HN 0.110 nan 8.280 nan 0.000 0.542 207 I N 0.613 121.258 120.570 0.124 0.000 2.300 207 I HA -0.412 3.758 4.170 0.000 0.000 0.252 207 I C 1.918 178.025 176.117 -0.015 0.000 1.119 207 I CA 1.469 62.813 61.300 0.073 0.000 1.384 207 I CB -0.431 37.596 38.000 0.044 0.000 1.062 207 I HN 0.424 nan 8.210 nan 0.000 0.426 208 N N 0.908 119.573 118.700 -0.059 0.000 2.080 208 N HA -0.157 4.583 4.740 0.000 0.000 0.189 208 N C 1.514 176.954 175.510 -0.117 0.000 1.036 208 N CA 1.317 54.324 53.050 -0.072 0.000 0.846 208 N CB -0.311 38.137 38.487 -0.064 0.000 1.015 208 N HN 0.382 nan 8.380 nan 0.000 0.423 209 N N 1.115 119.653 118.700 -0.270 0.000 2.272 209 N HA -0.133 4.607 4.740 0.000 0.000 0.185 209 N C 1.747 177.127 175.510 -0.215 0.000 1.014 209 N CA 0.775 53.621 53.050 -0.341 0.000 0.870 209 N CB -0.200 37.857 38.487 -0.716 0.000 0.975 209 N HN 0.171 nan 8.380 nan 0.000 0.433 210 R N 0.576 120.976 120.500 -0.167 0.000 2.075 210 R HA 0.202 4.542 4.340 0.000 0.000 0.226 210 R C 2.157 178.559 176.300 0.169 0.000 1.114 210 R CA 0.600 56.748 56.100 0.080 0.000 0.972 210 R CB -0.371 30.034 30.300 0.174 0.000 0.869 210 R HN 0.179 nan 8.270 nan 0.000 0.437 211 L N -0.620 120.662 121.223 0.098 0.000 2.072 211 L HA -0.108 4.232 4.340 0.000 0.000 0.205 211 L C 2.192 179.185 176.870 0.205 0.000 1.079 211 L CA 0.812 55.730 54.840 0.130 0.000 0.752 211 L CB -0.361 41.662 42.059 -0.060 0.000 0.906 211 L HN 0.210 nan 8.230 nan 0.000 0.436 212 M N -0.978 118.688 119.600 0.109 0.000 2.149 212 M HA -0.273 4.207 4.480 0.000 0.000 0.261 212 M C 2.357 178.730 176.300 0.123 0.000 1.064 212 M CA 1.940 57.297 55.300 0.096 0.000 1.102 212 M CB -0.997 31.627 32.600 0.040 0.000 1.369 212 M HN 0.238 nan 8.290 nan 0.000 0.408 213 Y N 0.616 120.928 120.300 0.020 0.000 2.130 213 Y HA -0.038 4.512 4.550 0.000 0.000 0.287 213 Y C 2.343 178.253 175.900 0.017 0.000 1.124 213 Y CA 1.942 60.048 58.100 0.010 0.000 1.118 213 Y CB -0.957 37.506 38.460 0.006 0.000 0.994 213 Y HN 0.225 nan 8.280 nan 0.000 0.497 214 G N 0.603 109.417 108.800 0.023 0.000 2.450 214 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 214 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 214 G C 1.599 176.322 174.900 -0.296 0.000 1.130 214 G CA 1.166 46.185 45.100 -0.136 0.000 0.760 214 G HN 0.465 nan 8.290 nan 0.000 0.557 215 L N 1.234 122.385 121.223 -0.121 0.000 1.988 215 L HA 0.220 4.560 4.340 0.000 0.000 0.207 215 L C 3.041 179.824 176.870 -0.145 0.000 1.071 215 L CA 2.254 57.019 54.840 -0.124 0.000 0.744 215 L CB -0.749 41.398 42.059 0.147 0.000 0.893 215 L HN 0.194 nan 8.230 nan 0.000 0.433 216 A N -0.939 121.807 122.820 -0.123 0.000 2.125 216 A HA -0.157 4.163 4.320 0.000 0.000 0.219 216 A C 2.315 179.769 177.584 -0.216 0.000 1.156 216 A CA 1.746 53.701 52.037 -0.137 0.000 0.671 216 A CB -0.861 18.081 19.000 -0.097 0.000 0.794 216 A HN 0.557 nan 8.150 nan 0.000 0.459 217 L N -1.208 119.815 121.223 -0.333 0.000 2.068 217 L HA -0.064 4.276 4.340 0.000 0.000 0.204 217 L C 2.244 178.980 176.870 -0.222 0.000 1.076 217 L CA 1.084 55.712 54.840 -0.353 0.000 0.753 217 L CB -0.171 41.583 42.059 -0.509 0.000 0.910 217 L HN 0.186 nan 8.230 nan 0.000 0.439 218 K N -0.062 120.211 120.400 -0.212 0.000 2.283 218 K HA -0.206 4.114 4.320 0.000 0.000 0.202 218 K C 1.741 178.274 176.600 -0.113 0.000 1.048 218 K CA 0.920 57.114 56.287 -0.154 0.000 0.948 218 K CB -0.039 32.358 32.500 -0.173 0.000 0.742 218 K HN 0.455 nan 8.250 nan 0.000 0.458 219 E N 1.450 121.581 120.200 -0.115 0.000 2.051 219 E HA -0.190 4.160 4.350 0.000 0.000 0.192 219 E C 1.643 178.198 176.600 -0.076 0.000 0.991 219 E CA 1.028 57.380 56.400 -0.080 0.000 0.799 219 E CB 0.160 29.815 29.700 -0.075 0.000 0.748 219 E HN 0.256 nan 8.360 nan 0.000 0.449 220 E N -0.289 119.853 120.200 -0.096 0.000 2.058 220 E HA -0.184 4.166 4.350 0.000 0.000 0.194 220 E C 2.047 178.605 176.600 -0.071 0.000 0.997 220 E CA 1.009 57.356 56.400 -0.089 0.000 0.801 220 E CB -0.335 29.301 29.700 -0.106 0.000 0.746 220 E HN 0.454 nan 8.360 nan 0.000 0.450 221 G N 1.177 109.932 108.800 -0.074 0.000 2.476 221 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 221 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 221 G C 1.507 176.385 174.900 -0.036 0.000 1.164 221 G CA 0.727 45.793 45.100 -0.055 0.000 0.768 221 G HN 0.162 nan 8.290 nan 0.000 0.560 222 Q N 0.181 119.962 119.800 -0.032 0.000 1.990 222 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 222 Q C 2.888 178.892 176.000 0.006 0.000 0.980 222 Q CA 0.782 56.578 55.803 -0.011 0.000 0.832 222 Q CB -0.742 27.991 28.738 -0.009 0.000 0.897 222 Q HN 0.514 nan 8.270 nan 0.000 0.427 223 L N 0.360 121.580 121.223 -0.004 0.000 2.137 223 L HA -0.212 4.128 4.340 0.000 0.000 0.213 223 L C 2.378 179.264 176.870 0.026 0.000 1.085 223 L CA 0.930 55.775 54.840 0.007 0.000 0.760 223 L CB -0.463 41.578 42.059 -0.031 0.000 0.893 223 L HN 0.224 nan 8.230 nan 0.000 0.434 224 L N -0.513 120.710 121.223 -0.000 0.000 2.228 224 L HA 0.083 4.423 4.340 0.000 0.000 0.196 224 L C 0.751 177.628 176.870 0.013 0.000 1.162 224 L CA 1.028 55.870 54.840 0.004 0.000 0.801 224 L CB -0.280 41.761 42.059 -0.030 0.000 0.983 224 L HN 0.263 nan 8.230 nan 0.000 0.471 225 N N 1.619 120.317 118.700 -0.004 0.000 3.124 225 N HA 0.100 4.840 4.740 0.000 0.000 0.284 225 N C 0.402 175.910 175.510 -0.003 0.000 1.209 225 N CA 0.231 53.279 53.050 -0.005 0.000 1.149 225 N CB 0.268 38.749 38.487 -0.010 0.000 1.434 225 N HN 0.399 nan 8.380 nan 0.000 0.529 226 G N 0.157 108.959 108.800 0.004 0.000 2.441 226 G HA2 -0.039 3.921 3.960 0.000 0.000 0.258 226 G HA3 -0.039 3.921 3.960 0.000 0.000 0.258 226 G C 0.397 175.294 174.900 -0.005 0.000 1.487 226 G CA 0.411 45.514 45.100 0.006 0.000 1.058 226 G HN 0.336 nan 8.290 nan 0.000 0.552 227 D N -4.647 115.749 120.400 -0.006 0.000 1.698 227 D HA 0.113 4.753 4.640 0.000 0.000 0.570 227 D C 1.582 177.875 176.300 -0.011 0.000 0.983 227 D CA 1.484 55.478 54.000 -0.010 0.000 1.141 227 D CB -0.443 40.354 40.800 -0.005 0.000 1.773 227 D HN 1.218 nan 8.370 nan 0.000 0.504 228 G N 0.114 108.911 108.800 -0.004 0.000 2.268 228 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 228 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 228 G C 0.406 175.305 174.900 -0.002 0.000 1.010 228 G CA 0.614 45.712 45.100 -0.003 0.000 0.618 228 G HN 0.394 nan 8.290 nan 0.000 0.516 229 T N 2.165 116.717 114.554 -0.003 0.000 2.765 229 T HA 0.449 4.799 4.350 0.000 0.000 0.284 229 T C 1.821 176.521 174.700 0.000 0.000 0.946 229 T CA 1.330 63.429 62.100 -0.002 0.000 1.185 229 T CB 0.441 69.307 68.868 -0.002 0.000 0.887 229 T HN 1.881 nan 8.240 nan 0.000 0.532 230 G N 4.827 113.627 108.800 -0.000 0.000 2.752 230 G HA2 -0.379 3.581 3.960 0.000 0.000 0.349 230 G HA3 -0.379 3.581 3.960 0.000 0.000 0.349 230 G C 0.899 175.801 174.900 0.003 0.000 1.181 230 G CA 0.748 45.849 45.100 0.000 0.000 0.949 230 G HN 0.690 nan 8.290 nan 0.000 0.562 231 D N 1.947 122.349 120.400 0.003 0.000 2.333 231 D HA 0.049 4.689 4.640 0.000 0.000 0.208 231 D C 1.118 177.423 176.300 0.008 0.000 0.984 231 D CA 0.075 54.078 54.000 0.006 0.000 0.873 231 D CB -0.164 40.639 40.800 0.005 0.000 0.935 231 D HN 0.357 nan 8.370 nan 0.000 0.521 232 N N 1.157 119.861 118.700 0.007 0.000 2.381 232 N HA 0.070 4.810 4.740 0.000 0.000 0.241 232 N C 0.394 175.913 175.510 0.016 0.000 1.279 232 N CA 0.105 53.160 53.050 0.008 0.000 0.896 232 N CB 1.294 39.783 38.487 0.004 0.000 1.118 232 N HN 0.080 nan 8.380 nan 0.000 0.438 233 L N 0.551 121.787 121.223 0.022 0.000 2.421 233 L HA 0.191 4.531 4.340 0.000 0.000 0.263 233 L C 1.004 177.901 176.870 0.045 0.000 1.122 233 L CA -0.373 54.492 54.840 0.042 0.000 0.804 233 L CB 0.711 42.799 42.059 0.049 0.000 1.150 233 L HN 0.448 nan 8.230 nan 0.000 0.457 234 E N 0.855 121.096 120.200 0.068 0.000 2.130 234 E HA 0.336 4.686 4.350 0.000 0.000 0.284 234 E C -0.421 176.233 176.600 0.090 0.000 1.018 234 E CA -0.402 56.018 56.400 0.033 0.000 0.817 234 E CB 1.138 30.843 29.700 0.008 0.000 1.078 234 E HN 0.695 nan 8.360 nan 0.000 0.396 235 G N 3.353 112.174 108.800 0.036 0.000 2.471 235 G HA2 0.235 4.195 3.960 0.000 0.000 0.332 235 G HA3 0.235 4.195 3.960 0.000 0.000 0.332 235 G C 1.000 175.924 174.900 0.039 0.000 1.176 235 G CA -0.608 44.553 45.100 0.102 0.000 0.949 235 G HN 0.664 nan 8.290 nan 0.000 0.488 236 L N 0.283 121.636 121.223 0.218 0.000 2.064 236 L HA -0.333 4.007 4.340 0.000 0.000 0.234 236 L C 2.594 179.489 176.870 0.042 0.000 1.103 236 L CA 1.821 56.779 54.840 0.197 0.000 0.824 236 L CB -0.368 41.831 42.059 0.233 0.000 0.919 236 L HN 0.490 nan 8.230 nan 0.000 0.447 237 N N -0.310 118.407 118.700 0.028 0.000 2.348 237 N HA -0.192 4.548 4.740 0.000 0.000 0.185 237 N C 1.754 177.237 175.510 -0.044 0.000 1.019 237 N CA 1.284 54.328 53.050 -0.010 0.000 0.880 237 N CB -0.140 38.343 38.487 -0.007 0.000 0.965 237 N HN 0.354 nan 8.380 nan 0.000 0.437 238 K N 0.819 121.177 120.400 -0.070 0.000 2.099 238 K HA 0.091 4.411 4.320 0.000 0.000 0.203 238 K C 1.759 178.288 176.600 -0.119 0.000 1.047 238 K CA 0.568 56.804 56.287 -0.085 0.000 0.963 238 K CB -0.232 32.217 32.500 -0.086 0.000 0.759 238 K HN -0.166 nan 8.250 nan 0.000 0.451 239 V N 1.999 121.788 119.914 -0.209 0.000 2.490 239 V HA -0.038 4.082 4.120 0.000 0.000 0.250 239 V C 1.240 177.263 176.094 -0.118 0.000 1.061 239 V CA 0.904 63.066 62.300 -0.230 0.000 1.064 239 V CB -1.245 30.290 31.823 -0.480 0.000 0.670 239 V HN 0.460 nan 8.190 nan 0.000 0.461 240 A N 0.616 123.381 122.820 -0.091 0.000 2.632 240 A HA 0.103 4.423 4.320 0.000 0.000 0.229 240 A C 0.685 178.239 177.584 -0.049 0.000 1.047 240 A CA 0.847 52.850 52.037 -0.057 0.000 0.754 240 A CB -0.322 18.647 19.000 -0.051 0.000 0.969 240 A HN 0.439 nan 8.150 nan 0.000 0.509 241 T N 1.932 116.462 114.554 -0.040 0.000 2.845 241 T HA 0.536 4.886 4.350 0.000 0.000 0.288 241 T C 0.650 175.338 174.700 -0.021 0.000 0.980 241 T CA 0.362 62.444 62.100 -0.029 0.000 1.071 241 T CB 1.239 70.091 68.868 -0.025 0.000 0.941 241 T HN 1.218 nan 8.240 nan 0.000 0.487 242 A N 2.895 125.705 122.820 -0.016 0.000 2.531 242 A HA 0.256 4.576 4.320 0.000 0.000 0.236 242 A C -0.109 177.500 177.584 0.041 0.000 1.062 242 A CA -0.243 51.797 52.037 0.005 0.000 0.760 242 A CB -0.311 18.689 19.000 0.001 0.000 0.995 242 A HN 0.814 nan 8.150 nan 0.000 0.501 243 Y N 1.470 121.737 120.300 -0.054 0.000 2.497 243 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 243 Y C 0.438 176.351 175.900 0.022 0.000 1.199 243 Y CA -0.108 57.991 58.100 -0.001 0.000 1.425 243 Y CB 0.588 39.072 38.460 0.040 0.000 1.291 243 Y HN 0.684 nan 8.280 nan 0.000 0.562 244 D N 4.172 124.123 120.400 -0.748 0.000 2.435 244 D HA 0.062 4.702 4.640 0.000 0.000 0.230 244 D C 0.646 176.515 176.300 -0.719 0.000 1.215 244 D CA 0.191 53.847 54.000 -0.573 0.000 0.947 244 D CB 0.608 41.186 40.800 -0.370 0.000 1.048 244 D HN 0.795 nan 8.370 nan 0.000 0.512 245 T N 0.843 115.184 114.554 -0.356 0.000 2.969 245 T HA -0.179 4.171 4.350 0.000 0.000 0.271 245 T C 1.827 176.446 174.700 -0.135 0.000 1.127 245 T CA 1.469 63.481 62.100 -0.147 0.000 1.102 245 T CB -0.048 68.812 68.868 -0.012 0.000 0.855 245 T HN 0.467 nan 8.240 nan 0.000 0.536 246 S N 0.931 116.528 115.700 -0.173 0.000 2.522 246 S HA 0.142 4.612 4.470 0.000 0.000 0.227 246 S C 1.816 176.323 174.600 -0.156 0.000 0.986 246 S CA 0.159 58.284 58.200 -0.125 0.000 0.929 246 S CB -0.547 62.594 63.200 -0.099 0.000 0.769 246 S HN 0.491 nan 8.310 nan 0.000 0.529 247 L N 0.905 121.984 121.223 -0.241 0.000 2.341 247 L HA 0.130 4.470 4.340 0.000 0.000 0.214 247 L C 0.564 177.119 176.870 -0.525 0.000 1.115 247 L CA 0.006 54.635 54.840 -0.352 0.000 0.820 247 L CB -0.704 41.146 42.059 -0.347 0.000 0.944 247 L HN 0.266 nan 8.230 nan 0.000 0.452 248 N N 1.280 119.825 118.700 -0.258 0.000 2.416 248 N HA 0.296 5.036 4.740 0.000 0.000 0.246 248 N C -0.183 175.294 175.510 -0.055 0.000 1.260 248 N CA 0.460 53.459 53.050 -0.085 0.000 0.897 248 N CB 1.071 39.599 38.487 0.068 0.000 1.110 248 N HN 0.100 nan 8.380 nan 0.000 0.439 249 A N 0.241 123.084 122.820 0.039 0.000 2.498 249 A HA 0.479 4.799 4.320 0.000 0.000 0.298 249 A C -0.410 177.205 177.584 0.052 0.000 1.075 249 A CA -0.815 51.243 52.037 0.035 0.000 0.714 249 A CB 0.596 19.623 19.000 0.045 0.000 1.299 249 A HN 0.501 nan 8.150 nan 0.000 0.407 250 T N 1.477 116.050 114.554 0.033 0.000 2.656 250 T HA 0.362 4.712 4.350 0.000 0.000 0.263 250 T C 1.169 175.892 174.700 0.039 0.000 1.017 250 T CA 1.642 63.761 62.100 0.031 0.000 1.216 250 T CB -0.606 68.273 68.868 0.019 0.000 0.989 250 T HN 2.324 nan 8.240 nan 0.000 0.507 251 G N 3.024 111.850 108.800 0.044 0.000 2.303 251 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 251 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 251 G C -0.431 174.504 174.900 0.058 0.000 1.106 251 G CA -0.617 44.509 45.100 0.043 0.000 0.900 251 G HN 0.743 nan 8.290 nan 0.000 0.495 252 D N 0.314 120.763 120.400 0.082 0.000 2.193 252 D HA 0.624 5.264 4.640 0.000 0.000 0.249 252 D C 1.219 177.565 176.300 0.077 0.000 1.034 252 D CA 0.664 54.726 54.000 0.102 0.000 0.902 252 D CB 1.523 42.435 40.800 0.187 0.000 1.182 252 D HN 0.432 nan 8.370 nan 0.000 0.436 253 T N -1.493 113.103 114.554 0.070 0.000 2.881 253 T HA 0.302 4.652 4.350 0.000 0.000 0.278 253 T C 1.395 176.139 174.700 0.073 0.000 0.982 253 T CA -0.612 61.531 62.100 0.072 0.000 0.989 253 T CB 1.427 70.341 68.868 0.077 0.000 1.058 253 T HN 0.252 nan 8.240 nan 0.000 0.529 254 R N 0.645 121.209 120.500 0.106 0.000 2.113 254 R HA -0.164 4.176 4.340 0.000 0.000 0.244 254 R C 2.779 179.103 176.300 0.040 0.000 1.142 254 R CA 1.625 57.805 56.100 0.134 0.000 0.953 254 R CB -1.296 29.213 30.300 0.349 0.000 0.860 254 R HN 0.839 nan 8.270 nan 0.000 0.438 255 A N 1.685 124.571 122.820 0.109 0.000 1.884 255 A HA -0.294 4.026 4.320 0.000 0.000 0.219 255 A C 1.688 179.356 177.584 0.140 0.000 1.197 255 A CA 2.311 54.404 52.037 0.094 0.000 0.637 255 A CB -0.861 18.340 19.000 0.336 0.000 0.827 255 A HN 0.348 nan 8.150 nan 0.000 0.450 256 D N -0.395 120.093 120.400 0.146 0.000 2.149 256 D HA -0.182 4.458 4.640 0.000 0.000 0.194 256 D C 1.744 177.909 176.300 -0.225 0.000 1.001 256 D CA 1.735 55.731 54.000 -0.007 0.000 0.849 256 D CB -0.225 40.572 40.800 -0.005 0.000 0.939 256 D HN 0.574 nan 8.370 nan 0.000 0.449 257 I N 0.023 120.524 120.570 -0.114 0.000 2.142 257 I HA -0.240 3.930 4.170 0.000 0.000 0.240 257 I C 1.862 177.850 176.117 -0.215 0.000 1.078 257 I CA 0.709 61.932 61.300 -0.128 0.000 1.343 257 I CB -0.231 37.485 38.000 -0.473 0.000 1.046 257 I HN 0.029 nan 8.210 nan 0.000 0.405 258 I N 1.342 121.694 120.570 -0.363 0.000 2.315 258 I HA -0.288 3.882 4.170 0.000 0.000 0.251 258 I C 2.649 178.765 176.117 -0.003 0.000 1.125 258 I CA 1.623 62.761 61.300 -0.271 0.000 1.392 258 I CB -0.940 36.865 38.000 -0.326 0.000 1.065 258 I HN 0.175 nan 8.210 nan 0.000 0.424 259 A N -0.127 122.769 122.820 0.127 0.000 1.845 259 A HA -0.223 4.097 4.320 0.000 0.000 0.215 259 A C 2.278 180.058 177.584 0.327 0.000 1.195 259 A CA 1.678 53.997 52.037 0.469 0.000 0.616 259 A CB -0.936 18.401 19.000 0.562 0.000 0.832 259 A HN 0.439 nan 8.150 nan 0.000 0.443 260 H N -0.016 119.253 119.070 0.331 0.000 2.319 260 H HA -0.141 4.415 4.556 0.000 0.000 0.297 260 H C 2.564 178.166 175.328 0.457 0.000 1.097 260 H CA 1.574 57.848 56.048 0.376 0.000 1.285 260 H CB -0.928 29.070 29.762 0.394 0.000 1.368 260 H HN 0.515 nan 8.280 nan 0.000 0.495 261 A N 1.308 124.473 122.820 0.576 0.000 1.883 261 A HA -0.156 4.164 4.320 0.000 0.000 0.217 261 A C 2.707 180.497 177.584 0.343 0.000 1.186 261 A CA 1.676 54.018 52.037 0.509 0.000 0.624 261 A CB -0.969 18.303 19.000 0.453 0.000 0.822 261 A HN 0.356 nan 8.150 nan 0.000 0.444 262 I N -1.712 119.044 120.570 0.311 0.000 2.423 262 I HA -0.270 3.900 4.170 0.000 0.000 0.254 262 I C 2.429 178.712 176.117 0.277 0.000 1.151 262 I CA 1.675 63.136 61.300 0.268 0.000 1.421 262 I CB -0.386 37.798 38.000 0.307 0.000 1.079 262 I HN 0.602 nan 8.210 nan 0.000 0.431 263 Y N 1.739 122.167 120.300 0.214 0.000 2.176 263 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 263 Y C 2.648 178.629 175.900 0.135 0.000 1.122 263 Y CA 1.670 59.870 58.100 0.166 0.000 1.128 263 Y CB -0.747 37.819 38.460 0.175 0.000 1.005 263 Y HN 0.112 nan 8.280 nan 0.000 0.509 264 Q N -0.018 119.718 119.800 -0.106 0.000 2.290 264 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 264 Q C 1.808 177.691 176.000 -0.194 0.000 0.991 264 Q CA 2.479 58.140 55.803 -0.236 0.000 0.893 264 Q CB -0.310 28.439 28.738 0.018 0.000 0.913 264 Q HN 0.453 nan 8.270 nan 0.000 0.428 265 V N -0.123 119.749 119.914 -0.070 0.000 2.809 265 V HA -0.175 3.945 4.120 0.000 0.000 0.256 265 V C 2.031 178.106 176.094 -0.032 0.000 1.080 265 V CA 1.848 64.134 62.300 -0.025 0.000 1.102 265 V CB -0.588 31.252 31.823 0.029 0.000 0.705 265 V HN 0.439 nan 8.190 nan 0.000 0.475 266 T N -0.069 114.414 114.554 -0.118 0.000 2.821 266 T HA -0.141 4.209 4.350 0.000 0.000 0.267 266 T C 1.761 176.381 174.700 -0.133 0.000 1.046 266 T CA 1.249 63.296 62.100 -0.087 0.000 1.139 266 T CB -0.215 68.622 68.868 -0.052 0.000 0.871 266 T HN 0.605 nan 8.240 nan 0.000 0.454 267 E N 1.711 121.746 120.200 -0.276 0.000 2.219 267 E HA -0.150 4.200 4.350 0.000 0.000 0.198 267 E C 2.413 178.947 176.600 -0.110 0.000 0.998 267 E CA 1.504 57.769 56.400 -0.224 0.000 0.818 267 E CB -0.297 29.239 29.700 -0.274 0.000 0.741 267 E HN 0.626 nan 8.360 nan 0.000 0.477 268 S N 0.323 116.018 115.700 -0.008 0.000 2.489 268 S HA -0.104 4.366 4.470 0.000 0.000 0.228 268 S C 0.774 175.497 174.600 0.204 0.000 0.995 268 S CA 0.897 59.191 58.200 0.156 0.000 0.934 268 S CB 0.168 63.500 63.200 0.220 0.000 0.771 268 S HN 0.180 nan 8.310 nan 0.000 0.522 269 E N -1.110 119.125 120.200 0.058 0.000 3.169 269 E HA -0.099 4.251 4.350 0.000 0.000 0.305 269 E C -1.051 175.365 176.600 -0.308 0.000 0.912 269 E CA 0.442 56.788 56.400 -0.090 0.000 1.029 269 E CB -2.052 27.587 29.700 -0.102 0.000 1.514 269 E HN 0.686 nan 8.360 nan 0.000 0.412 270 F N -0.811 119.154 119.950 0.024 0.000 2.593 270 F HA 0.597 5.124 4.527 0.000 0.000 0.320 270 F C 0.728 176.539 175.800 0.019 0.000 1.060 270 F CA -0.775 57.238 58.000 0.022 0.000 0.940 270 F CB 2.011 41.018 39.000 0.012 0.000 1.268 270 F HN -0.230 nan 8.300 nan 0.000 0.475 271 S N 1.180 117.024 115.700 0.240 0.000 2.537 271 S HA 0.618 5.088 4.470 0.000 0.000 0.275 271 S C -0.106 174.575 174.600 0.135 0.000 1.272 271 S CA -0.772 57.521 58.200 0.155 0.000 1.050 271 S CB 1.185 64.462 63.200 0.128 0.000 0.961 271 S HN 0.728 nan 8.310 nan 0.000 0.496 272 A N 2.107 124.997 122.820 0.116 0.000 2.483 272 A HA 0.314 4.634 4.320 0.000 0.000 0.238 272 A C 1.305 178.959 177.584 0.117 0.000 1.070 272 A CA -0.035 52.060 52.037 0.097 0.000 0.770 272 A CB 0.190 19.265 19.000 0.126 0.000 1.008 272 A HN 0.799 nan 8.150 nan 0.000 0.497 273 S N 1.116 116.899 115.700 0.137 0.000 2.506 273 S HA 0.472 4.942 4.470 0.000 0.000 0.230 273 S C 0.776 175.497 174.600 0.201 0.000 1.066 273 S CA 1.035 59.349 58.200 0.190 0.000 0.940 273 S CB -0.057 63.303 63.200 0.267 0.000 0.818 273 S HN 1.841 nan 8.310 nan 0.000 0.518 274 G N 0.167 109.139 108.800 0.286 0.000 2.559 274 G HA2 0.547 4.507 3.960 0.000 0.000 0.291 274 G HA3 0.547 4.507 3.960 0.000 0.000 0.291 274 G C -1.930 173.084 174.900 0.190 0.000 1.424 274 G CA -0.821 44.373 45.100 0.157 0.000 0.786 274 G HN 0.277 nan 8.290 nan 0.000 0.485 275 I N 0.799 121.384 120.570 0.025 0.000 2.382 275 I HA 0.342 4.512 4.170 0.000 0.000 0.286 275 I C -0.358 175.732 176.117 -0.044 0.000 1.002 275 I CA -0.976 60.343 61.300 0.033 0.000 1.135 275 I CB 2.126 40.092 38.000 -0.057 0.000 1.288 275 I HN 0.094 nan 8.210 nan 0.000 0.448 276 V N 7.757 127.687 119.914 0.027 0.000 2.247 276 V HA 0.341 4.461 4.120 0.000 0.000 0.262 276 V C 0.309 176.431 176.094 0.046 0.000 1.096 276 V CA -0.168 62.106 62.300 -0.042 0.000 0.895 276 V CB 0.222 31.989 31.823 -0.093 0.000 1.141 276 V HN 0.521 nan 8.190 nan 0.000 0.478 277 L N 2.741 123.978 121.223 0.022 0.000 2.376 277 L HA 0.591 4.931 4.340 0.000 0.000 0.267 277 L C 0.550 177.445 176.870 0.043 0.000 1.035 277 L CA -0.680 54.214 54.840 0.091 0.000 0.800 277 L CB 1.107 43.248 42.059 0.137 0.000 1.290 277 L HN 0.446 nan 8.230 nan 0.000 0.462 278 N N 0.632 119.358 118.700 0.043 0.000 2.455 278 N HA 0.169 4.909 4.740 0.000 0.000 0.280 278 N C -2.105 173.431 175.510 0.043 0.000 1.055 278 N CA -1.689 51.369 53.050 0.014 0.000 0.961 278 N CB 1.958 40.441 38.487 -0.007 0.000 1.121 278 N HN 0.198 nan 8.380 nan 0.000 0.476 279 P HA -0.236 nan 4.420 nan 0.000 0.222 279 P C 1.025 178.381 177.300 0.093 0.000 1.157 279 P CA 1.891 65.023 63.100 0.054 0.000 0.905 279 P CB 0.234 31.913 31.700 -0.035 0.000 0.792 280 R N -1.120 119.400 120.500 0.033 0.000 2.092 280 R HA -0.095 4.245 4.340 0.000 0.000 0.231 280 R C 1.872 178.193 176.300 0.035 0.000 1.119 280 R CA 1.387 57.506 56.100 0.031 0.000 0.970 280 R CB -0.685 29.607 30.300 -0.013 0.000 0.864 280 R HN 0.311 nan 8.270 nan 0.000 0.440 281 D N 0.067 120.448 120.400 -0.031 0.000 2.091 281 D HA -0.230 4.410 4.640 0.000 0.000 0.199 281 D C 1.608 177.859 176.300 -0.082 0.000 0.980 281 D CA 0.800 54.713 54.000 -0.145 0.000 0.831 281 D CB -0.503 40.113 40.800 -0.307 0.000 0.987 281 D HN 0.371 nan 8.370 nan 0.000 0.460 282 W N 1.939 123.173 121.300 -0.111 0.000 2.325 282 W HA -0.287 4.373 4.660 0.000 0.000 0.299 282 W C 2.172 178.661 176.519 -0.051 0.000 1.215 282 W CA 1.659 58.950 57.345 -0.091 0.000 1.244 282 W CB -0.343 29.074 29.460 -0.073 0.000 1.140 282 W HN 0.150 nan 8.180 nan 0.000 0.523 283 H N 1.251 120.118 119.070 -0.337 0.000 2.290 283 H HA -0.155 4.401 4.556 0.000 0.000 0.298 283 H C 1.633 176.742 175.328 -0.364 0.000 1.087 283 H CA 2.427 58.255 56.048 -0.366 0.000 1.291 283 H CB -0.848 28.842 29.762 -0.120 0.000 1.369 283 H HN -0.116 nan 8.280 nan 0.000 0.492 284 N N 0.160 118.650 118.700 -0.350 0.000 2.617 284 N HA -0.023 4.717 4.740 0.000 0.000 0.198 284 N C 0.811 176.147 175.510 -0.291 0.000 1.317 284 N CA 0.616 53.481 53.050 -0.309 0.000 0.892 284 N CB 0.018 38.434 38.487 -0.119 0.000 1.041 284 N HN 0.577 nan 8.380 nan 0.000 0.450 285 I N -1.184 119.103 120.570 -0.471 0.000 3.673 285 I HA 0.077 4.247 4.170 0.000 0.000 0.281 285 I C 1.987 177.805 176.117 -0.498 0.000 1.182 285 I CA 0.124 61.185 61.300 -0.398 0.000 1.391 285 I CB -0.173 37.564 38.000 -0.437 0.000 1.383 285 I HN -0.063 nan 8.210 nan 0.000 0.456 286 A N 2.018 124.256 122.820 -0.969 0.000 1.978 286 A HA -0.134 4.186 4.320 0.000 0.000 0.220 286 A C 1.848 179.343 177.584 -0.148 0.000 1.170 286 A CA 1.320 52.903 52.037 -0.757 0.000 0.636 286 A CB -1.029 17.537 19.000 -0.725 0.000 0.810 286 A HN 0.529 nan 8.150 nan 0.000 0.448 287 L N -1.345 119.795 121.223 -0.139 0.000 2.862 287 L HA 0.412 4.752 4.340 0.000 0.000 0.240 287 L C -0.128 176.901 176.870 0.265 0.000 1.283 287 L CA -0.205 54.742 54.840 0.180 0.000 1.117 287 L CB -0.586 41.475 42.059 0.003 0.000 1.444 287 L HN 0.121 nan 8.230 nan 0.000 0.456 288 L N 3.211 124.646 121.223 0.354 0.000 2.272 288 L HA 0.353 4.693 4.340 0.000 0.000 0.284 288 L C 0.254 177.168 176.870 0.074 0.000 1.045 288 L CA -0.271 54.700 54.840 0.217 0.000 0.842 288 L CB 0.868 43.128 42.059 0.336 0.000 1.224 288 L HN 0.411 nan 8.230 nan 0.000 0.430 289 K N 1.320 121.593 120.400 -0.211 0.000 2.098 289 K HA 0.398 4.718 4.320 0.000 0.000 0.258 289 K C -0.629 175.838 176.600 -0.221 0.000 0.973 289 K CA -0.922 55.142 56.287 -0.372 0.000 0.898 289 K CB 1.526 33.552 32.500 -0.790 0.000 1.057 289 K HN 0.389 nan 8.250 nan 0.000 0.447 290 D N 1.059 121.349 120.400 -0.183 0.000 2.352 290 D HA -0.064 4.576 4.640 0.000 0.000 0.238 290 D C 0.633 176.861 176.300 -0.120 0.000 1.286 290 D CA -0.464 53.456 54.000 -0.135 0.000 0.923 290 D CB 0.279 41.011 40.800 -0.114 0.000 1.146 290 D HN 0.466 nan 8.370 nan 0.000 0.471 291 N N -0.380 118.268 118.700 -0.086 0.000 2.258 291 N HA -0.212 4.528 4.740 0.000 0.000 0.187 291 N C 0.650 176.115 175.510 -0.075 0.000 1.012 291 N CA 0.972 53.979 53.050 -0.071 0.000 0.870 291 N CB -0.244 38.213 38.487 -0.050 0.000 0.977 291 N HN 0.620 nan 8.380 nan 0.000 0.434 292 E N 0.039 120.194 120.200 -0.076 0.000 2.351 292 E HA 0.227 4.577 4.350 0.000 0.000 0.236 292 E C 1.075 177.626 176.600 -0.082 0.000 1.341 292 E CA 0.216 56.576 56.400 -0.066 0.000 1.579 292 E CB -0.774 28.896 29.700 -0.049 0.000 1.393 292 E HN 0.324 nan 8.360 nan 0.000 0.438 293 G N 1.579 110.308 108.800 -0.119 0.000 2.746 293 G HA2 -0.466 3.494 3.960 0.000 0.000 0.236 293 G HA3 -0.466 3.494 3.960 0.000 0.000 0.236 293 G C 0.405 175.175 174.900 -0.216 0.000 1.172 293 G CA 0.752 45.756 45.100 -0.160 0.000 0.736 293 G HN 0.536 nan 8.290 nan 0.000 0.519 294 R N 0.338 120.770 120.500 -0.114 0.000 2.570 294 R HA 0.346 4.686 4.340 0.000 0.000 0.277 294 R C -0.446 175.805 176.300 -0.083 0.000 1.039 294 R CA -0.404 55.673 56.100 -0.038 0.000 1.065 294 R CB 0.300 30.603 30.300 0.005 0.000 0.964 294 R HN 0.295 nan 8.270 nan 0.000 0.428 295 Y N 2.452 122.747 120.300 -0.008 0.000 2.526 295 Y HA -0.044 4.506 4.550 0.000 0.000 0.330 295 Y C 1.917 177.784 175.900 -0.055 0.000 1.156 295 Y CA -0.194 57.904 58.100 -0.003 0.000 1.419 295 Y CB 0.365 38.861 38.460 0.060 0.000 1.250 295 Y HN 0.496 nan 8.280 nan 0.000 0.540 296 I N 2.976 123.497 120.570 -0.081 0.000 2.151 296 I HA -0.272 3.898 4.170 0.000 0.000 0.243 296 I C 0.206 176.207 176.117 -0.193 0.000 1.080 296 I CA 1.715 62.820 61.300 -0.325 0.000 1.339 296 I CB -0.767 36.738 38.000 -0.825 0.000 1.039 296 I HN 0.403 nan 8.210 nan 0.000 0.409 297 F N -0.398 119.671 119.950 0.199 0.000 2.573 297 F HA 0.740 5.267 4.527 0.000 0.000 0.316 297 F C 0.372 176.253 175.800 0.135 0.000 1.148 297 F CA -2.140 55.960 58.000 0.167 0.000 0.940 297 F CB -0.163 38.956 39.000 0.197 0.000 1.214 297 F HN -0.109 nan 8.300 nan 0.000 0.448 298 G N 0.506 109.463 108.800 0.261 0.000 2.590 298 G HA2 0.392 4.352 3.960 0.000 0.000 0.276 298 G HA3 0.392 4.352 3.960 0.000 0.000 0.276 298 G C 0.343 175.163 174.900 -0.132 0.000 1.337 298 G CA -0.275 44.788 45.100 -0.061 0.000 1.030 298 G HN 1.247 nan 8.290 nan 0.000 0.534 299 G N -0.447 108.156 108.800 -0.328 0.000 4.699 299 G HA2 0.475 4.435 3.960 0.000 0.000 0.308 299 G HA3 0.475 4.435 3.960 0.000 0.000 0.308 299 G C -0.991 173.805 174.900 -0.173 0.000 1.399 299 G CA -0.438 44.513 45.100 -0.250 0.000 1.221 299 G HN 0.418 nan 8.290 nan 0.000 0.596 300 P HA -0.021 nan 4.420 nan 0.000 0.205 300 P C 1.462 178.696 177.300 -0.110 0.000 1.203 300 P CA 1.427 64.475 63.100 -0.087 0.000 0.926 300 P CB 0.387 32.066 31.700 -0.036 0.000 0.767 301 Q N -3.863 115.893 119.800 -0.074 0.000 1.643 301 Q HA 0.087 4.427 4.340 0.000 0.000 0.147 301 Q C 0.728 176.769 176.000 0.068 0.000 0.558 301 Q CA 0.659 56.385 55.803 -0.129 0.000 0.894 301 Q CB -0.847 27.714 28.738 -0.295 0.000 0.961 301 Q HN 0.147 nan 8.270 nan 0.000 0.213 302 A N 2.048 124.907 122.820 0.065 0.000 2.715 302 A HA -0.208 4.112 4.320 0.000 0.000 0.301 302 A C 0.042 177.776 177.584 0.250 0.000 1.515 302 A CA 0.895 53.012 52.037 0.134 0.000 0.816 302 A CB -2.754 16.326 19.000 0.134 0.000 1.004 302 A HN 0.455 nan 8.150 nan 0.000 0.483 303 F N -0.140 119.858 119.950 0.081 0.000 2.512 303 F HA -0.015 4.512 4.527 0.000 0.000 0.406 303 F C 2.014 177.808 175.800 -0.011 0.000 0.990 303 F CA 1.248 59.291 58.000 0.072 0.000 1.137 303 F CB 0.156 39.190 39.000 0.056 0.000 0.960 303 F HN 0.746 nan 8.300 nan 0.000 0.533 304 T N 0.918 115.494 114.554 0.036 0.000 9.945 304 T HA -0.368 3.982 4.350 0.000 0.000 0.410 304 T C 1.529 176.160 174.700 -0.115 0.000 1.507 304 T CA 2.043 64.058 62.100 -0.142 0.000 2.480 304 T CB -1.046 67.731 68.868 -0.151 0.000 2.922 304 T HN 0.774 nan 8.240 nan 0.000 1.162 305 S N 1.306 116.991 115.700 -0.025 0.000 2.562 305 S HA 0.117 4.587 4.470 0.000 0.000 0.221 305 S C 0.538 175.117 174.600 -0.035 0.000 0.975 305 S CA 0.300 58.486 58.200 -0.024 0.000 0.918 305 S CB -0.861 62.349 63.200 0.017 0.000 0.772 305 S HN 0.982 nan 8.310 nan 0.000 0.531 306 N N 2.436 121.101 118.700 -0.059 0.000 2.294 306 N HA 0.018 4.758 4.740 0.000 0.000 0.248 306 N C 0.182 175.631 175.510 -0.103 0.000 1.242 306 N CA 0.018 53.029 53.050 -0.064 0.000 0.848 306 N CB 0.141 38.560 38.487 -0.113 0.000 1.084 306 N HN 0.543 nan 8.380 nan 0.000 0.457 307 I N -1.207 119.361 120.570 -0.004 0.000 2.578 307 I HA 0.216 4.386 4.170 0.000 0.000 0.284 307 I C 0.115 176.301 176.117 0.115 0.000 1.156 307 I CA -0.751 60.571 61.300 0.037 0.000 1.165 307 I CB 0.404 38.451 38.000 0.078 0.000 1.567 307 I HN 0.513 nan 8.210 nan 0.000 0.546 308 M N 5.360 124.977 119.600 0.028 0.000 2.246 308 M HA 0.007 4.487 4.480 0.000 0.000 0.350 308 M C 0.185 176.713 176.300 0.379 0.000 1.406 308 M CA 0.973 56.362 55.300 0.148 0.000 1.089 308 M CB 0.138 32.648 32.600 -0.150 0.000 1.782 308 M HN 0.841 nan 8.290 nan 0.000 0.457 309 W N 2.863 124.286 121.300 0.205 0.000 1.839 309 W HA -0.314 4.346 4.660 0.000 0.000 0.248 309 W C 0.941 177.527 176.519 0.111 0.000 0.999 309 W CA 0.220 57.657 57.345 0.154 0.000 0.444 309 W CB -1.754 27.783 29.460 0.129 0.000 2.008 309 W HN 0.983 nan 8.180 nan 0.000 1.324 310 G N 0.100 109.104 108.800 0.339 0.000 2.175 310 G HA2 -0.154 3.806 3.960 0.000 0.000 0.182 310 G HA3 -0.154 3.806 3.960 0.000 0.000 0.182 310 G C -0.499 174.494 174.900 0.154 0.000 1.003 310 G CA -0.143 45.079 45.100 0.203 0.000 0.666 310 G HN 0.177 nan 8.290 nan 0.000 0.506 311 L N 0.290 121.603 121.223 0.151 0.000 2.362 311 L HA 0.516 4.856 4.340 0.000 0.000 0.271 311 L C -2.418 174.459 176.870 0.011 0.000 1.002 311 L CA -2.543 52.351 54.840 0.090 0.000 0.818 311 L CB 2.314 44.444 42.059 0.117 0.000 1.298 311 L HN -0.198 nan 8.230 nan 0.000 0.420 312 P HA 0.034 nan 4.420 nan 0.000 0.263 312 P C -0.587 176.630 177.300 -0.138 0.000 1.195 312 P CA 0.070 63.127 63.100 -0.071 0.000 0.762 312 P CB 0.669 32.345 31.700 -0.040 0.000 0.799 313 V N 4.495 124.250 119.914 -0.264 0.000 3.211 313 V HA 0.496 4.616 4.120 0.000 0.000 0.319 313 V C 0.205 176.097 176.094 -0.336 0.000 1.096 313 V CA -0.563 61.510 62.300 -0.378 0.000 1.029 313 V CB 2.133 33.496 31.823 -0.766 0.000 1.137 313 V HN 0.148 nan 8.190 nan 0.000 0.453 314 V N 2.310 122.028 119.914 -0.328 0.000 2.555 314 V HA 0.328 4.448 4.120 0.000 0.000 0.283 314 V C -2.833 173.123 176.094 -0.231 0.000 1.020 314 V CA -0.985 61.156 62.300 -0.265 0.000 0.883 314 V CB 1.882 33.560 31.823 -0.242 0.000 1.030 314 V HN 0.795 nan 8.190 nan 0.000 0.448 315 P HA 0.394 nan 4.420 nan 0.000 0.238 315 P C -0.351 176.867 177.300 -0.137 0.000 1.758 315 P CA -0.092 62.922 63.100 -0.144 0.000 1.142 315 P CB 0.619 32.251 31.700 -0.112 0.000 1.722 316 T N 2.223 116.711 114.554 -0.110 0.000 2.824 316 T HA 0.224 4.574 4.350 0.000 0.000 0.280 316 T C 1.277 175.934 174.700 -0.071 0.000 0.995 316 T CA -0.658 61.382 62.100 -0.101 0.000 1.009 316 T CB 1.643 70.448 68.868 -0.106 0.000 0.955 316 T HN 0.162 nan 8.240 nan 0.000 0.452 317 K N 1.513 121.873 120.400 -0.066 0.000 2.360 317 K HA -0.071 4.249 4.320 0.000 0.000 0.201 317 K C 2.258 178.832 176.600 -0.043 0.000 1.046 317 K CA 0.818 57.076 56.287 -0.048 0.000 0.945 317 K CB -0.101 32.374 32.500 -0.042 0.000 0.750 317 K HN 0.631 nan 8.250 nan 0.000 0.464 318 A N 1.332 124.120 122.820 -0.053 0.000 1.877 318 A HA -0.163 4.157 4.320 0.000 0.000 0.216 318 A C 1.341 178.904 177.584 -0.036 0.000 1.186 318 A CA 0.769 52.776 52.037 -0.050 0.000 0.620 318 A CB -0.287 18.675 19.000 -0.064 0.000 0.822 318 A HN 0.257 nan 8.150 nan 0.000 0.443 319 Q N 0.679 120.459 119.800 -0.034 0.000 2.255 319 Q HA 0.441 4.781 4.340 0.000 0.000 0.280 319 Q C 0.031 176.030 176.000 -0.003 0.000 1.068 319 Q CA 0.480 56.275 55.803 -0.014 0.000 0.911 319 Q CB 0.166 28.900 28.738 -0.006 0.000 1.157 319 Q HN 0.549 nan 8.270 nan 0.000 0.380 320 A N 3.980 126.803 122.820 0.006 0.000 2.555 320 A HA 0.435 4.755 4.320 0.000 0.000 0.233 320 A C 0.086 177.681 177.584 0.018 0.000 1.060 320 A CA 0.261 52.304 52.037 0.010 0.000 0.759 320 A CB -0.208 18.802 19.000 0.016 0.000 0.995 320 A HN 1.022 nan 8.150 nan 0.000 0.506 321 A N 1.195 124.019 122.820 0.008 0.000 2.511 321 A HA 0.500 4.820 4.320 0.000 0.000 0.242 321 A C 1.664 179.258 177.584 0.016 0.000 1.069 321 A CA 0.733 52.768 52.037 -0.002 0.000 0.763 321 A CB -0.652 18.343 19.000 -0.009 0.000 1.001 321 A HN 2.785 nan 8.150 nan 0.000 0.498 322 G N 1.747 110.542 108.800 -0.008 0.000 2.179 322 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 322 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 322 G C 0.385 175.420 174.900 0.224 0.000 0.977 322 G CA 0.659 45.792 45.100 0.055 0.000 0.641 322 G HN 1.241 nan 8.290 nan 0.000 0.533 323 T N 0.962 115.629 114.554 0.188 0.000 2.823 323 T HA 0.649 4.999 4.350 0.000 0.000 0.279 323 T C -0.513 174.388 174.700 0.334 0.000 0.998 323 T CA 0.080 62.320 62.100 0.233 0.000 0.994 323 T CB 1.433 70.357 68.868 0.093 0.000 0.960 323 T HN 0.957 nan 8.240 nan 0.000 0.448 324 F N -0.204 119.872 119.950 0.209 0.000 2.565 324 F HA 0.814 5.341 4.527 0.000 0.000 0.313 324 F C -0.647 175.222 175.800 0.114 0.000 1.091 324 F CA -0.906 57.212 58.000 0.197 0.000 0.915 324 F CB 1.433 40.641 39.000 0.348 0.000 1.208 324 F HN 0.336 nan 8.300 nan 0.000 0.453 325 T N 3.664 118.318 114.554 0.167 0.000 2.890 325 T HA 0.597 4.947 4.350 0.000 0.000 0.295 325 T C -0.996 173.882 174.700 0.297 0.000 0.993 325 T CA -0.581 61.590 62.100 0.117 0.000 0.979 325 T CB 1.318 70.274 68.868 0.147 0.000 0.967 325 T HN 0.593 nan 8.240 nan 0.000 0.441 326 V N 2.406 122.465 119.914 0.242 0.000 2.581 326 V HA 1.008 5.128 4.120 0.000 0.000 0.303 326 V C 0.565 176.676 176.094 0.029 0.000 1.041 326 V CA -0.326 62.124 62.300 0.250 0.000 0.907 326 V CB 1.760 33.724 31.823 0.235 0.000 0.994 326 V HN 1.127 nan 8.190 nan 0.000 0.442 327 G N 1.980 110.671 108.800 -0.182 0.000 2.488 327 G HA2 0.519 4.479 3.960 0.000 0.000 0.301 327 G HA3 0.519 4.479 3.960 0.000 0.000 0.301 327 G C -0.267 174.244 174.900 -0.649 0.000 1.339 327 G CA 0.004 44.701 45.100 -0.672 0.000 0.803 327 G HN 0.992 nan 8.290 nan 0.000 0.482 328 G N -0.381 108.092 108.800 -0.545 0.000 4.294 328 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 328 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 328 G C 0.956 175.707 174.900 -0.248 0.000 1.321 328 G CA -0.229 44.727 45.100 -0.240 0.000 1.190 328 G HN 0.401 nan 8.290 nan 0.000 0.600 329 F N 1.868 121.801 119.950 -0.029 0.000 2.060 329 F HA -0.377 4.150 4.527 0.000 0.000 0.293 329 F C 2.680 178.437 175.800 -0.071 0.000 1.096 329 F CA 1.889 59.857 58.000 -0.053 0.000 1.241 329 F CB -0.250 38.722 39.000 -0.046 0.000 0.959 329 F HN 0.441 nan 8.300 nan 0.000 0.499 330 D N -0.548 119.931 120.400 0.133 0.000 2.393 330 D HA -0.227 4.413 4.640 0.000 0.000 0.220 330 D C 1.723 178.023 176.300 -0.000 0.000 0.974 330 D CA 1.545 55.574 54.000 0.050 0.000 0.931 330 D CB -0.341 40.492 40.800 0.056 0.000 0.889 330 D HN 0.397 nan 8.370 nan 0.000 0.512 331 M N -0.271 119.298 119.600 -0.051 0.000 2.777 331 M HA 0.376 4.856 4.480 0.000 0.000 0.244 331 M C 2.025 178.229 176.300 -0.161 0.000 1.457 331 M CA 0.861 56.088 55.300 -0.123 0.000 1.174 331 M CB 0.218 32.678 32.600 -0.235 0.000 1.321 331 M HN 0.005 nan 8.290 nan 0.000 0.546 332 A N -0.501 122.195 122.820 -0.207 0.000 1.902 332 A HA 0.077 4.397 4.320 0.000 0.000 0.217 332 A C 1.152 178.655 177.584 -0.134 0.000 1.181 332 A CA 1.615 53.547 52.037 -0.176 0.000 0.623 332 A CB -0.503 18.372 19.000 -0.209 0.000 0.818 332 A HN 0.456 nan 8.150 nan 0.000 0.443 333 S N -2.355 113.234 115.700 -0.183 0.000 2.709 333 S HA 0.642 5.112 4.470 0.000 0.000 0.302 333 S C -0.679 173.695 174.600 -0.378 0.000 1.127 333 S CA -0.624 57.338 58.200 -0.396 0.000 0.905 333 S CB 1.704 64.641 63.200 -0.437 0.000 1.151 333 S HN 0.492 nan 8.310 nan 0.000 0.510 334 Q N 1.078 120.551 119.800 -0.544 0.000 2.281 334 Q HA 0.496 4.836 4.340 0.000 0.000 0.263 334 Q C -2.004 173.558 176.000 -0.730 0.000 0.989 334 Q CA -0.453 55.005 55.803 -0.574 0.000 0.852 334 Q CB 1.495 29.880 28.738 -0.588 0.000 1.337 334 Q HN 0.505 nan 8.270 nan 0.000 0.418 335 V N 4.191 123.759 119.914 -0.576 0.000 2.583 335 V HA 0.411 4.531 4.120 0.000 0.000 0.287 335 V C -0.635 175.101 176.094 -0.597 0.000 1.051 335 V CA 0.144 62.203 62.300 -0.402 0.000 1.010 335 V CB 0.519 32.211 31.823 -0.219 0.000 0.988 335 V HN 0.588 nan 8.190 nan 0.000 0.478 336 F N 2.328 122.241 119.950 -0.062 0.000 2.460 336 F HA 0.430 4.957 4.527 0.000 0.000 0.341 336 F C 0.158 175.946 175.800 -0.019 0.000 1.130 336 F CA -0.864 57.117 58.000 -0.032 0.000 0.962 336 F CB 1.348 40.336 39.000 -0.021 0.000 1.171 336 F HN 0.419 nan 8.300 nan 0.000 0.436 337 D N 2.669 123.139 120.400 0.116 0.000 2.280 337 D HA 0.206 4.846 4.640 0.000 0.000 0.243 337 D C 0.991 177.339 176.300 0.079 0.000 1.129 337 D CA -0.270 53.773 54.000 0.071 0.000 0.848 337 D CB 2.151 42.967 40.800 0.027 0.000 1.107 337 D HN 0.441 nan 8.370 nan 0.000 0.471 338 R N 2.474 123.012 120.500 0.063 0.000 2.175 338 R HA 0.234 4.574 4.340 0.000 0.000 0.202 338 R C 0.065 176.386 176.300 0.034 0.000 1.018 338 R CA 0.641 56.770 56.100 0.049 0.000 1.029 338 R CB 0.416 30.741 30.300 0.041 0.000 0.959 338 R HN 0.511 nan 8.270 nan 0.000 0.480 339 M N 0.907 120.525 119.600 0.030 0.000 2.322 339 M HA 0.291 4.771 4.480 0.000 0.000 0.286 339 M C -1.660 174.652 176.300 0.020 0.000 1.111 339 M CA -0.734 54.580 55.300 0.022 0.000 0.941 339 M CB 1.893 34.505 32.600 0.020 0.000 1.671 339 M HN -0.003 nan 8.290 nan 0.000 0.470 340 D N 2.762 123.172 120.400 0.016 0.000 2.400 340 D HA 0.219 4.859 4.640 0.000 0.000 0.238 340 D C -0.042 176.267 176.300 0.015 0.000 1.157 340 D CA 0.439 54.447 54.000 0.012 0.000 0.889 340 D CB 1.084 41.890 40.800 0.009 0.000 1.199 340 D HN 0.745 nan 8.370 nan 0.000 0.436 341 A N 1.841 124.670 122.820 0.015 0.000 2.492 341 A HA 0.392 4.712 4.320 0.000 0.000 0.254 341 A C 0.201 177.797 177.584 0.020 0.000 1.091 341 A CA 0.230 52.281 52.037 0.022 0.000 0.768 341 A CB 0.286 19.300 19.000 0.023 0.000 1.028 341 A HN 0.451 nan 8.150 nan 0.000 0.498 342 T N 1.015 115.583 114.554 0.023 0.000 2.883 342 T HA 0.589 4.939 4.350 0.000 0.000 0.296 342 T C -0.946 173.762 174.700 0.013 0.000 1.117 342 T CA -0.448 61.661 62.100 0.015 0.000 1.006 342 T CB 1.755 70.630 68.868 0.012 0.000 1.191 342 T HN 0.520 nan 8.240 nan 0.000 0.508 343 V N 1.815 121.732 119.914 0.005 0.000 2.577 343 V HA 0.506 4.626 4.120 0.000 0.000 0.303 343 V C -0.472 175.625 176.094 0.004 0.000 1.042 343 V CA -0.718 61.581 62.300 -0.002 0.000 0.872 343 V CB 1.813 33.628 31.823 -0.013 0.000 0.998 343 V HN 0.841 nan 8.190 nan 0.000 0.423 344 E N 2.636 122.843 120.200 0.011 0.000 2.320 344 E HA 0.797 5.147 4.350 0.000 0.000 0.264 344 E C -1.600 175.019 176.600 0.032 0.000 0.923 344 E CA -0.867 55.544 56.400 0.019 0.000 0.796 344 E CB 2.959 32.670 29.700 0.018 0.000 1.262 344 E HN 0.396 nan 8.360 nan 0.000 0.428 345 V N 0.993 120.928 119.914 0.035 0.000 2.638 345 V HA 0.285 4.405 4.120 0.000 0.000 0.306 345 V C 0.125 176.251 176.094 0.052 0.000 1.052 345 V CA -0.249 62.081 62.300 0.049 0.000 0.885 345 V CB 1.574 33.422 31.823 0.042 0.000 0.999 345 V HN 0.781 nan 8.190 nan 0.000 0.424 346 S N 2.825 118.569 115.700 0.073 0.000 3.624 346 S HA 0.287 4.757 4.470 0.000 0.000 0.244 346 S C 0.617 175.279 174.600 0.104 0.000 1.115 346 S CA 0.373 58.611 58.200 0.064 0.000 0.820 346 S CB 0.238 63.463 63.200 0.041 0.000 0.964 346 S HN 0.780 nan 8.310 nan 0.000 0.508 347 R N 0.893 121.481 120.500 0.146 0.000 3.390 347 R HA -0.087 4.253 4.340 0.000 0.000 0.280 347 R C -0.742 175.711 176.300 0.254 0.000 1.126 347 R CA 0.973 57.200 56.100 0.212 0.000 0.757 347 R CB -2.349 28.084 30.300 0.221 0.000 1.296 347 R HN 0.514 nan 8.270 nan 0.000 0.431 348 E N -0.283 120.006 120.200 0.148 0.000 2.759 348 E HA 0.043 4.393 4.350 0.000 0.000 0.220 348 E C -0.255 176.380 176.600 0.058 0.000 0.974 348 E CA -0.393 56.053 56.400 0.076 0.000 1.148 348 E CB 0.605 30.253 29.700 -0.086 0.000 1.059 348 E HN 0.226 nan 8.360 nan 0.000 0.493 349 D N 1.679 122.128 120.400 0.081 0.000 2.382 349 D HA 0.050 4.690 4.640 0.000 0.000 0.245 349 D C 0.704 177.033 176.300 0.047 0.000 1.120 349 D CA 0.249 54.236 54.000 -0.022 0.000 0.890 349 D CB 0.701 41.403 40.800 -0.163 0.000 1.201 349 D HN 0.023 nan 8.370 nan 0.000 0.433 350 R N 0.910 121.403 120.500 -0.012 0.000 3.349 350 R HA -0.278 4.062 4.340 0.000 0.000 0.642 350 R C 0.135 176.485 176.300 0.083 0.000 0.241 350 R CA 1.978 58.098 56.100 0.035 0.000 1.971 350 R CB -0.796 29.536 30.300 0.053 0.000 0.807 350 R HN 0.645 nan 8.270 nan 0.000 0.642 351 D N 0.623 121.075 120.400 0.088 0.000 2.982 351 D HA 0.063 4.703 4.640 0.000 0.000 0.238 351 D C 0.201 176.568 176.300 0.112 0.000 1.168 351 D CA 0.050 54.106 54.000 0.092 0.000 0.947 351 D CB -0.196 40.645 40.800 0.067 0.000 1.147 351 D HN 0.250 nan 8.370 nan 0.000 0.450 352 N N 0.041 118.832 118.700 0.152 0.000 2.511 352 N HA 0.006 4.746 4.740 0.000 0.000 0.190 352 N C 1.072 176.674 175.510 0.154 0.000 1.037 352 N CA 0.055 53.202 53.050 0.162 0.000 0.895 352 N CB -0.654 37.973 38.487 0.234 0.000 1.149 352 N HN 0.266 nan 8.380 nan 0.000 0.437 353 F N 2.459 122.445 119.950 0.059 0.000 2.225 353 F HA -0.188 4.339 4.527 0.000 0.000 0.302 353 F C 1.744 177.563 175.800 0.031 0.000 1.068 353 F CA 1.078 59.103 58.000 0.043 0.000 1.327 353 F CB 0.134 39.154 39.000 0.034 0.000 1.043 353 F HN -0.062 nan 8.300 nan 0.000 0.506 354 V N -3.018 116.903 119.914 0.012 0.000 3.048 354 V HA 0.122 4.242 4.120 0.000 0.000 0.241 354 V C 1.820 177.881 176.094 -0.056 0.000 1.129 354 V CA 0.819 63.075 62.300 -0.073 0.000 1.128 354 V CB -0.652 31.204 31.823 0.055 0.000 0.849 354 V HN 0.162 nan 8.190 nan 0.000 0.475 355 K N 1.058 121.457 120.400 -0.003 0.000 2.504 355 K HA 0.132 4.452 4.320 0.000 0.000 0.199 355 K C -0.172 176.419 176.600 -0.016 0.000 1.028 355 K CA 0.144 56.430 56.287 -0.002 0.000 1.164 355 K CB -0.284 32.231 32.500 0.026 0.000 0.877 355 K HN 0.617 nan 8.250 nan 0.000 0.508 356 N N 1.340 120.013 118.700 -0.045 0.000 2.699 356 N HA -0.173 4.567 4.740 0.000 0.000 0.257 356 N C -0.741 174.759 175.510 -0.016 0.000 1.077 356 N CA 1.022 54.042 53.050 -0.051 0.000 0.702 356 N CB -0.596 37.858 38.487 -0.054 0.000 0.886 356 N HN 0.236 nan 8.380 nan 0.000 0.549 357 M N -0.052 119.557 119.600 0.016 0.000 2.788 357 M HA 0.595 5.075 4.480 0.000 0.000 0.291 357 M C 0.041 176.375 176.300 0.056 0.000 1.213 357 M CA -0.671 54.647 55.300 0.030 0.000 0.768 357 M CB 1.243 33.884 32.600 0.068 0.000 1.766 357 M HN 0.130 nan 8.290 nan 0.000 0.460 358 L N -0.464 120.783 121.223 0.040 0.000 2.376 358 L HA 0.686 5.026 4.340 0.000 0.000 0.258 358 L C -0.858 176.108 176.870 0.161 0.000 1.013 358 L CA 0.028 54.914 54.840 0.077 0.000 0.822 358 L CB 2.540 44.607 42.059 0.013 0.000 1.388 358 L HN 0.749 nan 8.230 nan 0.000 0.413 359 T N 3.514 118.212 114.554 0.239 0.000 2.934 359 T HA 0.599 4.949 4.350 0.000 0.000 0.328 359 T C -0.551 174.287 174.700 0.230 0.000 1.068 359 T CA -0.014 62.327 62.100 0.401 0.000 1.018 359 T CB 0.204 69.286 68.868 0.357 0.000 1.009 359 T HN 0.282 nan 8.240 nan 0.000 0.471 360 I N 4.154 124.840 120.570 0.194 0.000 2.521 360 I HA 0.301 4.471 4.170 0.000 0.000 0.277 360 I C -0.387 175.790 176.117 0.100 0.000 1.054 360 I CA -0.811 60.545 61.300 0.094 0.000 1.117 360 I CB 1.280 39.292 38.000 0.019 0.000 1.217 360 I HN 0.351 nan 8.210 nan 0.000 0.469 361 L N 5.836 127.122 121.223 0.105 0.000 2.470 361 L HA 0.482 4.822 4.340 0.000 0.000 0.243 361 L C -0.339 176.515 176.870 -0.027 0.000 1.227 361 L CA 0.281 55.165 54.840 0.073 0.000 0.824 361 L CB 1.403 43.499 42.059 0.062 0.000 1.175 361 L HN 0.783 nan 8.230 nan 0.000 0.503 362 C N 2.321 121.591 119.300 -0.051 0.000 3.008 362 C HA 0.570 5.030 4.460 0.000 0.000 0.405 362 C C -1.024 174.007 174.990 0.068 0.000 1.046 362 C CA -0.296 58.694 59.018 -0.047 0.000 1.249 362 C CB -0.253 27.358 27.740 -0.216 0.000 1.656 362 C HN 0.962 nan 8.230 nan 0.000 0.517 363 E N 4.298 124.539 120.200 0.068 0.000 2.433 363 E HA 0.889 5.239 4.350 0.000 0.000 0.273 363 E C -1.289 175.345 176.600 0.057 0.000 0.950 363 E CA -0.684 55.763 56.400 0.077 0.000 0.796 363 E CB 2.165 31.895 29.700 0.051 0.000 1.330 363 E HN 0.763 nan 8.360 nan 0.000 0.455 364 E N 0.305 120.534 120.200 0.048 0.000 2.409 364 E HA 0.466 4.816 4.350 0.000 0.000 0.280 364 E C -1.333 175.284 176.600 0.029 0.000 1.079 364 E CA -1.184 55.237 56.400 0.034 0.000 0.840 364 E CB 1.586 31.304 29.700 0.030 0.000 1.309 364 E HN 0.473 nan 8.360 nan 0.000 0.447 365 R N 1.665 122.181 120.500 0.027 0.000 2.422 365 R HA 0.467 4.807 4.340 0.000 0.000 0.307 365 R C -0.575 175.747 176.300 0.037 0.000 1.004 365 R CA -0.506 55.612 56.100 0.029 0.000 0.882 365 R CB 1.146 31.462 30.300 0.027 0.000 1.164 365 R HN 0.408 nan 8.270 nan 0.000 0.489 366 L N 1.090 122.336 121.223 0.038 0.000 2.347 366 L HA 0.902 5.242 4.340 0.000 0.000 0.268 366 L C 0.002 176.917 176.870 0.075 0.000 1.019 366 L CA -1.167 53.704 54.840 0.052 0.000 0.806 366 L CB 1.657 43.734 42.059 0.031 0.000 1.339 366 L HN 0.652 nan 8.230 nan 0.000 0.463 367 A N 1.732 124.622 122.820 0.116 0.000 2.562 367 A HA 0.438 4.758 4.320 0.000 0.000 0.297 367 A C -1.562 176.166 177.584 0.240 0.000 1.100 367 A CA -0.379 51.745 52.037 0.146 0.000 0.914 367 A CB 0.636 19.710 19.000 0.122 0.000 1.490 367 A HN 0.399 nan 8.150 nan 0.000 0.391 368 L N 2.770 124.075 121.223 0.138 0.000 2.278 368 L HA 0.753 5.093 4.340 0.000 0.000 0.287 368 L C 0.442 177.338 176.870 0.044 0.000 1.072 368 L CA 0.276 55.151 54.840 0.058 0.000 0.819 368 L CB 0.802 42.865 42.059 0.007 0.000 1.176 368 L HN 0.919 nan 8.230 nan 0.000 0.435 369 A N 4.790 127.610 122.820 -0.000 0.000 2.295 369 A HA 0.589 4.909 4.320 0.000 0.000 0.318 369 A C -0.666 176.563 177.584 -0.592 0.000 1.134 369 A CA -0.441 51.518 52.037 -0.130 0.000 0.827 369 A CB 0.409 19.336 19.000 -0.123 0.000 1.136 369 A HN 0.805 nan 8.150 nan 0.000 0.493 370 H N 2.293 121.218 119.070 -0.242 0.000 2.854 370 H HA 0.203 4.759 4.556 0.000 0.000 0.275 370 H C -0.302 174.969 175.328 -0.096 0.000 1.198 370 H CA -0.022 55.907 56.048 -0.199 0.000 1.489 370 H CB 0.500 30.244 29.762 -0.030 0.000 1.519 370 H HN 0.863 nan 8.280 nan 0.000 0.503 371 Y N 1.664 121.954 120.300 -0.016 0.000 2.070 371 Y HA -0.121 4.429 4.550 0.000 0.000 0.279 371 Y C 0.871 176.801 175.900 0.051 0.000 1.134 371 Y CA 0.557 58.653 58.100 -0.006 0.000 1.113 371 Y CB 0.310 38.699 38.460 -0.119 0.000 0.981 371 Y HN 0.040 nan 8.280 nan 0.000 0.487 372 R N 0.263 120.837 120.500 0.123 0.000 2.312 372 R HA 0.222 4.562 4.340 0.000 0.000 0.310 372 R C -2.329 173.978 176.300 0.011 0.000 1.064 372 R CA -1.788 54.336 56.100 0.040 0.000 0.983 372 R CB 0.874 31.119 30.300 -0.093 0.000 1.139 372 R HN 0.014 nan 8.270 nan 0.000 0.536 373 P HA -0.101 nan 4.420 nan 0.000 0.217 373 P C 0.633 177.926 177.300 -0.011 0.000 1.150 373 P CA 1.142 64.252 63.100 0.016 0.000 0.832 373 P CB 0.404 32.115 31.700 0.019 0.000 0.787 374 T N -0.605 113.955 114.554 0.009 0.000 2.849 374 T HA -0.137 4.213 4.350 0.000 0.000 0.270 374 T C 1.780 176.473 174.700 -0.012 0.000 1.066 374 T CA 1.479 63.585 62.100 0.011 0.000 1.130 374 T CB -0.761 68.143 68.868 0.061 0.000 0.864 374 T HN 0.089 nan 8.240 nan 0.000 0.481 375 A N 0.502 123.295 122.820 -0.046 0.000 2.167 375 A HA 0.309 4.630 4.320 0.000 0.000 0.214 375 A C 0.903 178.378 177.584 -0.182 0.000 1.151 375 A CA 0.280 52.256 52.037 -0.101 0.000 0.735 375 A CB -0.292 18.586 19.000 -0.203 0.000 0.802 375 A HN 0.530 nan 8.150 nan 0.000 0.467 376 I N 1.668 122.146 120.570 -0.154 0.000 2.362 376 I HA 0.336 4.506 4.170 0.000 0.000 0.289 376 I C -1.021 175.045 176.117 -0.086 0.000 0.994 376 I CA -0.608 60.584 61.300 -0.180 0.000 1.158 376 I CB 1.606 39.528 38.000 -0.130 0.000 1.315 376 I HN -0.021 nan 8.210 nan 0.000 0.451 377 I N 6.190 126.722 120.570 -0.064 0.000 2.474 377 I HA 0.446 4.616 4.170 0.000 0.000 0.294 377 I C -0.230 175.814 176.117 -0.122 0.000 1.005 377 I CA -0.720 60.560 61.300 -0.033 0.000 1.113 377 I CB 1.681 39.718 38.000 0.061 0.000 1.289 377 I HN 0.587 nan 8.210 nan 0.000 0.436 378 K N 3.658 123.951 120.400 -0.177 0.000 2.443 378 K HA 0.749 5.069 4.320 0.000 0.000 0.252 378 K C -0.686 175.666 176.600 -0.415 0.000 0.933 378 K CA -0.378 55.707 56.287 -0.337 0.000 0.792 378 K CB 2.572 34.971 32.500 -0.168 0.000 1.185 378 K HN 0.904 nan 8.250 nan 0.000 0.425 379 G N 0.862 109.134 108.800 -0.880 0.000 3.021 379 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 379 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 379 G C -1.374 173.443 174.900 -0.138 0.000 1.291 379 G CA -0.480 44.332 45.100 -0.480 0.000 0.834 379 G HN 0.439 nan 8.290 nan 0.000 0.564 380 T N 0.304 114.976 114.554 0.196 0.000 3.032 380 T HA 0.426 4.776 4.350 0.000 0.000 0.312 380 T C -1.396 173.478 174.700 0.290 0.000 1.078 380 T CA -0.276 62.002 62.100 0.297 0.000 1.028 380 T CB 1.371 70.347 68.868 0.181 0.000 1.091 380 T HN 0.268 nan 8.240 nan 0.000 0.457 381 F N 2.161 122.217 119.950 0.177 0.000 2.471 381 F HA 0.315 4.842 4.527 0.000 0.000 0.365 381 F C 1.198 177.041 175.800 0.073 0.000 1.095 381 F CA -0.332 57.715 58.000 0.078 0.000 1.174 381 F CB 0.581 39.600 39.000 0.033 0.000 1.105 381 F HN 0.380 nan 8.300 nan 0.000 0.535 382 S N 2.804 118.618 115.700 0.190 0.000 2.473 382 S HA 0.255 4.725 4.470 0.000 0.000 0.312 382 S C 0.218 174.895 174.600 0.128 0.000 1.087 382 S CA -0.807 57.478 58.200 0.141 0.000 1.077 382 S CB 0.079 63.343 63.200 0.105 0.000 1.065 382 S HN 0.687 nan 8.310 nan 0.000 0.510 383 S N 0.000 115.773 115.700 0.122 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.256 58.200 0.093 0.000 1.107 383 S CB 0.000 63.248 63.200 0.079 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517