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 3oxn_1_A DATA FIRST_RESID 111 DATA SEQUENCE PQQCDQTFTI ATTDYAXQTI LPFALPRIYQ EAPNVSFNFL PLQHDRLSDQ DATA SEQUENCE LTYEGADLAI CRPTGPVEPL RSEILGRVGV LCLLSKQHPL ANQEXSLDDY DATA SEQUENCE LSHPHAXIAI SDGVKALIEQ ALIDKPQRKX VLRAYHLEAA LAIVXXLPII DATA SEQUENCE ITVPADLAYL VAERYDLVVK PLPFQFTPFD YSXIWHARCE HSPAQEWLRS DATA SEQUENCE VVREECSRLI AKRIE 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 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P C 0.000 177.082 177.300 -0.363 0.000 1.155 111 P CA 0.000 62.899 63.100 -0.334 0.000 0.800 111 P CB 0.000 31.554 31.700 -0.243 0.000 0.726 112 Q N 0.100 119.775 119.800 -0.210 0.000 2.127 112 Q HA 0.053 4.391 4.340 -0.003 0.000 0.222 112 Q C 0.869 176.798 176.000 -0.118 0.000 0.794 112 Q CA 0.152 55.860 55.803 -0.158 0.000 1.010 112 Q CB 0.573 29.264 28.738 -0.078 0.000 1.170 112 Q HN 0.467 nan 8.270 nan 0.000 0.479 113 Q N 0.406 120.130 119.800 -0.126 0.000 2.167 113 Q HA -0.021 4.317 4.340 -0.003 0.000 0.202 113 Q C 0.751 176.686 176.000 -0.108 0.000 0.970 113 Q CA 1.190 56.935 55.803 -0.096 0.000 0.855 113 Q CB -0.740 27.944 28.738 -0.090 0.000 0.911 113 Q HN 0.375 nan 8.270 nan 0.000 0.438 114 C N 2.921 122.125 119.300 -0.161 0.000 2.409 114 C HA 0.007 4.465 4.460 -0.003 0.000 0.398 114 C C 0.406 175.333 174.990 -0.104 0.000 1.507 114 C CA 0.462 59.384 59.018 -0.160 0.000 1.460 114 C CB -0.836 26.753 27.740 -0.253 0.000 2.472 114 C HN 0.794 nan 8.230 nan 0.000 0.614 115 D N 2.666 123.009 120.400 -0.095 0.000 2.540 115 D HA 0.074 4.712 4.640 -0.003 0.000 0.229 115 D C 0.327 176.559 176.300 -0.114 0.000 1.250 115 D CA -0.133 53.826 54.000 -0.068 0.000 0.817 115 D CB -0.371 40.399 40.800 -0.050 0.000 1.060 115 D HN 0.789 nan 8.370 nan 0.000 0.508 116 Q N 0.848 120.532 119.800 -0.193 0.000 2.392 116 Q HA 0.218 4.556 4.340 -0.003 0.000 0.262 116 Q C -0.210 175.497 176.000 -0.488 0.000 1.003 116 Q CA -0.135 55.458 55.803 -0.351 0.000 0.888 116 Q CB 0.835 29.288 28.738 -0.476 0.000 1.260 116 Q HN 0.125 nan 8.270 nan 0.000 0.435 117 T N 2.349 116.617 114.554 -0.478 0.000 2.875 117 T HA 0.531 4.879 4.350 -0.003 0.000 0.284 117 T C -1.042 173.263 174.700 -0.659 0.000 0.995 117 T CA -0.571 61.269 62.100 -0.433 0.000 1.060 117 T CB 0.307 69.056 68.868 -0.199 0.000 0.967 117 T HN 0.412 nan 8.240 nan 0.000 0.476 118 F N 1.953 121.668 119.950 -0.391 0.000 2.458 118 F HA 0.430 4.955 4.527 -0.003 0.000 0.336 118 F C 0.843 176.493 175.800 -0.250 0.000 1.114 118 F CA -0.861 56.940 58.000 -0.331 0.000 0.987 118 F CB 2.081 40.805 39.000 -0.460 0.000 1.130 118 F HN 0.448 nan 8.300 nan 0.000 0.458 119 T N 5.064 119.619 114.554 0.002 0.000 2.744 119 T HA 0.495 4.843 4.350 -0.003 0.000 0.291 119 T C -0.227 174.499 174.700 0.043 0.000 0.957 119 T CA -0.330 61.767 62.100 -0.004 0.000 1.002 119 T CB 0.331 69.202 68.868 0.006 0.000 0.919 119 T HN 0.185 nan 8.240 nan 0.000 0.468 120 I N 3.133 123.703 120.570 0.000 0.000 2.382 120 I HA 0.431 4.600 4.170 -0.003 0.000 0.285 120 I C 0.479 176.715 176.117 0.199 0.000 1.007 120 I CA -1.195 60.181 61.300 0.125 0.000 1.142 120 I CB 0.819 38.938 38.000 0.199 0.000 1.289 120 I HN 0.636 nan 8.210 nan 0.000 0.453 121 A N 4.915 127.832 122.820 0.162 0.000 2.354 121 A HA 0.591 4.910 4.320 -0.003 0.000 0.281 121 A C 0.314 177.988 177.584 0.149 0.000 1.174 121 A CA -0.080 52.040 52.037 0.138 0.000 0.828 121 A CB 0.391 19.437 19.000 0.077 0.000 1.099 121 A HN 0.755 nan 8.150 nan 0.000 0.516 122 T N 1.080 115.735 114.554 0.168 0.000 2.883 122 T HA 0.653 5.002 4.350 -0.003 0.000 0.301 122 T C 0.493 175.269 174.700 0.127 0.000 1.158 122 T CA 0.180 62.376 62.100 0.160 0.000 1.007 122 T CB 1.106 70.110 68.868 0.227 0.000 1.186 122 T HN 1.122 nan 8.240 nan 0.000 0.499 123 T N 0.753 115.414 114.554 0.178 0.000 2.753 123 T HA 0.262 4.610 4.350 -0.003 0.000 0.309 123 T C 0.907 175.748 174.700 0.235 0.000 1.043 123 T CA 0.524 62.765 62.100 0.236 0.000 0.964 123 T CB 0.149 69.279 68.868 0.438 0.000 1.206 123 T HN 0.686 nan 8.240 nan 0.000 0.528 124 D N -1.590 118.983 120.400 0.287 0.000 2.202 124 D HA -0.016 4.623 4.640 -0.003 0.000 0.214 124 D C 1.845 178.292 176.300 0.244 0.000 0.967 124 D CA 0.411 54.560 54.000 0.248 0.000 0.871 124 D CB -0.331 40.642 40.800 0.288 0.000 1.020 124 D HN 0.627 nan 8.370 nan 0.000 0.474 125 Y N 1.831 122.245 120.300 0.191 0.000 2.040 125 Y HA -0.200 4.348 4.550 -0.002 0.000 0.275 125 Y C 1.055 176.995 175.900 0.067 0.000 1.171 125 Y CA 1.581 59.743 58.100 0.104 0.000 1.123 125 Y CB -1.040 37.467 38.460 0.078 0.000 0.963 125 Y HN 0.026 nan 8.280 nan 0.000 0.493 129 T N -2.601 111.794 114.554 -0.265 0.000 2.989 129 T HA 0.344 4.693 4.350 -0.003 0.000 0.250 129 T C 1.513 176.055 174.700 -0.263 0.000 0.981 129 T CA 0.050 61.977 62.100 -0.288 0.000 0.980 129 T CB 0.217 68.772 68.868 -0.521 0.000 1.133 129 T HN 0.076 nan 8.240 nan 0.000 0.489 130 I N 0.781 121.166 120.570 -0.309 0.000 2.731 130 I HA 0.210 4.379 4.170 -0.003 0.000 0.235 130 I C 2.321 178.404 176.117 -0.057 0.000 1.064 130 I CA 0.370 61.556 61.300 -0.190 0.000 1.439 130 I CB -0.349 37.552 38.000 -0.165 0.000 1.255 130 I HN 0.063 nan 8.210 nan 0.000 0.446 131 L N 1.053 122.205 121.223 -0.118 0.000 2.012 131 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 131 L C -0.430 176.367 176.870 -0.122 0.000 1.073 131 L CA 1.863 56.615 54.840 -0.146 0.000 0.748 131 L CB -1.914 39.941 42.059 -0.339 0.000 0.891 131 L HN 0.148 nan 8.230 nan 0.000 0.431 132 P HA -0.267 nan 4.420 nan 0.000 0.216 132 P C 1.634 178.928 177.300 -0.010 0.000 1.157 132 P CA 1.651 64.705 63.100 -0.077 0.000 0.880 132 P CB -0.109 31.556 31.700 -0.058 0.000 0.791 133 F N 0.457 120.343 119.950 -0.107 0.000 2.095 133 F HA -0.197 4.328 4.527 -0.002 0.000 0.298 133 F C 2.119 177.877 175.800 -0.070 0.000 1.104 133 F CA 1.914 59.867 58.000 -0.080 0.000 1.232 133 F CB -0.594 38.355 39.000 -0.083 0.000 0.987 133 F HN -0.137 nan 8.300 nan 0.000 0.475 134 A N -0.418 122.505 122.820 0.172 0.000 2.208 134 A HA 0.091 4.409 4.320 -0.003 0.000 0.209 134 A C 2.030 179.598 177.584 -0.026 0.000 1.161 134 A CA 0.504 52.589 52.037 0.080 0.000 0.782 134 A CB -0.819 18.224 19.000 0.071 0.000 0.816 134 A HN 0.513 nan 8.150 nan 0.000 0.477 135 L N -0.595 120.605 121.223 -0.039 0.000 2.131 135 L HA -0.021 4.317 4.340 -0.003 0.000 0.206 135 L C -0.657 176.275 176.870 0.103 0.000 1.087 135 L CA 0.797 55.642 54.840 0.010 0.000 0.767 135 L CB -0.782 41.283 42.059 0.010 0.000 0.917 135 L HN 0.206 nan 8.230 nan 0.000 0.441 136 P HA -0.123 nan 4.420 nan 0.000 0.216 136 P C 1.334 178.670 177.300 0.059 0.000 1.153 136 P CA 1.126 64.247 63.100 0.035 0.000 0.848 136 P CB 0.069 31.732 31.700 -0.062 0.000 0.787 137 R N -0.856 119.646 120.500 0.004 0.000 2.148 137 R HA -0.045 4.293 4.340 -0.003 0.000 0.227 137 R C 2.123 178.466 176.300 0.073 0.000 1.103 137 R CA 0.949 57.063 56.100 0.023 0.000 0.983 137 R CB -1.005 29.285 30.300 -0.016 0.000 0.874 137 R HN 0.143 nan 8.270 nan 0.000 0.451 138 I N -0.760 119.853 120.570 0.071 0.000 2.142 138 I HA -0.277 3.891 4.170 -0.003 0.000 0.240 138 I C 1.658 177.859 176.117 0.139 0.000 1.078 138 I CA 1.712 63.066 61.300 0.089 0.000 1.343 138 I CB -0.981 37.036 38.000 0.029 0.000 1.046 138 I HN 0.153 nan 8.210 nan 0.000 0.405 139 Y N 0.954 121.368 120.300 0.189 0.000 2.373 139 Y HA -0.219 4.329 4.550 -0.003 0.000 0.293 139 Y C 2.752 178.725 175.900 0.123 0.000 1.129 139 Y CA 1.382 59.589 58.100 0.178 0.000 1.226 139 Y CB -0.425 38.121 38.460 0.144 0.000 1.000 139 Y HN 0.261 nan 8.280 nan 0.000 0.549 140 Q N 0.814 120.754 119.800 0.233 0.000 2.084 140 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 140 Q C 1.875 177.953 176.000 0.131 0.000 0.978 140 Q CA 1.928 57.819 55.803 0.146 0.000 0.844 140 Q CB -0.290 28.506 28.738 0.097 0.000 0.898 140 Q HN 0.400 nan 8.270 nan 0.000 0.426 141 E N -1.141 119.153 120.200 0.157 0.000 2.371 141 E HA 0.112 4.460 4.350 -0.003 0.000 0.194 141 E C -0.532 176.150 176.600 0.138 0.000 1.012 141 E CA 0.674 57.177 56.400 0.172 0.000 0.860 141 E CB 0.355 30.213 29.700 0.262 0.000 0.811 141 E HN 0.331 nan 8.360 nan 0.000 0.502 142 A N 0.828 123.721 122.820 0.123 0.000 3.422 142 A HA 0.314 4.632 4.320 -0.003 0.000 0.271 142 A C -2.251 175.370 177.584 0.060 0.000 1.104 142 A CA -0.805 51.238 52.037 0.011 0.000 0.899 142 A CB 0.478 19.418 19.000 -0.100 0.000 1.309 142 A HN -0.091 nan 8.150 nan 0.000 0.580 143 P HA -0.219 nan 4.420 nan 0.000 0.218 143 P C 1.186 178.593 177.300 0.178 0.000 1.152 143 P CA 1.569 64.771 63.100 0.170 0.000 0.857 143 P CB 0.078 31.839 31.700 0.102 0.000 0.787 144 N N -1.059 117.695 118.700 0.090 0.000 2.457 144 N HA -0.013 4.726 4.740 -0.003 0.000 0.180 144 N C 0.518 176.083 175.510 0.092 0.000 1.050 144 N CA -0.072 53.023 53.050 0.075 0.000 0.906 144 N CB 0.012 38.507 38.487 0.013 0.000 0.968 144 N HN 0.040 nan 8.380 nan 0.000 0.445 145 V N 0.869 120.830 119.914 0.078 0.000 2.999 145 V HA 0.011 4.129 4.120 -0.003 0.000 0.307 145 V C 0.154 176.324 176.094 0.125 0.000 1.084 145 V CA 0.563 62.886 62.300 0.039 0.000 1.155 145 V CB 1.512 33.308 31.823 -0.046 0.000 0.975 145 V HN 0.050 nan 8.190 nan 0.000 0.490 146 S N 4.306 120.030 115.700 0.040 0.000 2.538 146 S HA 0.705 5.173 4.470 -0.003 0.000 0.288 146 S C -1.266 173.317 174.600 -0.029 0.000 1.108 146 S CA -0.535 57.741 58.200 0.128 0.000 0.971 146 S CB 0.975 64.212 63.200 0.062 0.000 1.041 146 S HN 0.450 nan 8.310 nan 0.000 0.483 147 F N 3.209 123.281 119.950 0.204 0.000 2.508 147 F HA 0.557 5.083 4.527 -0.003 0.000 0.325 147 F C 0.291 176.053 175.800 -0.063 0.000 1.090 147 F CA -0.721 57.296 58.000 0.028 0.000 0.945 147 F CB 1.974 41.008 39.000 0.057 0.000 1.156 147 F HN 0.552 nan 8.300 nan 0.000 0.463 148 N N 3.194 121.875 118.700 -0.032 0.000 2.623 148 N HA 0.341 5.080 4.740 -0.003 0.000 0.256 148 N C -1.713 173.732 175.510 -0.109 0.000 1.045 148 N CA -0.341 52.699 53.050 -0.017 0.000 0.863 148 N CB 0.309 38.799 38.487 0.005 0.000 1.182 148 N HN 0.233 nan 8.380 nan 0.000 0.523 149 F N 3.242 123.312 119.950 0.200 0.000 2.408 149 F HA 0.510 5.035 4.527 -0.003 0.000 0.344 149 F C 0.067 175.936 175.800 0.115 0.000 1.112 149 F CA -0.808 57.285 58.000 0.155 0.000 1.096 149 F CB 0.846 39.923 39.000 0.128 0.000 1.129 149 F HN 0.224 nan 8.300 nan 0.000 0.486 150 L N 1.550 122.935 121.223 0.270 0.000 2.376 150 L HA 0.776 5.115 4.340 -0.003 0.000 0.258 150 L C -3.025 173.930 176.870 0.142 0.000 1.013 150 L CA -2.825 52.120 54.840 0.175 0.000 0.822 150 L CB 0.718 42.847 42.059 0.117 0.000 1.388 150 L HN 0.133 nan 8.230 nan 0.000 0.413 151 P HA 0.137 nan 4.420 nan 0.000 0.262 151 P C -0.398 176.913 177.300 0.018 0.000 1.199 151 P CA 0.064 63.191 63.100 0.045 0.000 0.763 151 P CB 0.402 32.109 31.700 0.012 0.000 0.790 152 L N 4.477 125.696 121.223 -0.007 0.000 2.540 152 L HA -0.046 4.292 4.340 -0.003 0.000 0.276 152 L C 0.394 177.214 176.870 -0.085 0.000 1.212 152 L CA 0.974 55.769 54.840 -0.074 0.000 0.893 152 L CB 0.015 41.960 42.059 -0.189 0.000 1.138 152 L HN 0.371 nan 8.230 nan 0.000 0.491 153 Q N 3.448 123.213 119.800 -0.057 0.000 2.431 153 Q HA 0.156 4.494 4.340 -0.003 0.000 0.249 153 Q C 0.299 176.296 176.000 -0.006 0.000 1.025 153 Q CA -0.296 55.495 55.803 -0.019 0.000 0.835 153 Q CB 0.983 29.723 28.738 0.004 0.000 1.207 153 Q HN 0.643 nan 8.270 nan 0.000 0.490 154 H N 1.543 120.607 119.070 -0.009 0.000 2.426 154 H HA -0.178 4.376 4.556 -0.003 0.000 0.298 154 H C 0.503 175.831 175.328 0.000 0.000 1.107 154 H CA 2.087 58.133 56.048 -0.004 0.000 1.298 154 H CB 0.467 30.226 29.762 -0.005 0.000 1.377 154 H HN 0.656 nan 8.280 nan 0.000 0.519 155 D N -0.851 119.621 120.400 0.120 0.000 2.347 155 D HA 0.008 4.646 4.640 -0.003 0.000 0.213 155 D C 0.950 177.282 176.300 0.054 0.000 0.985 155 D CA 0.445 54.489 54.000 0.074 0.000 0.879 155 D CB 0.287 41.121 40.800 0.055 0.000 0.919 155 D HN 0.298 nan 8.370 nan 0.000 0.526 156 R N 0.308 120.836 120.500 0.047 0.000 2.546 156 R HA 0.225 4.563 4.340 -0.003 0.000 0.320 156 R C 1.080 177.404 176.300 0.041 0.000 1.021 156 R CA -0.225 55.904 56.100 0.048 0.000 1.088 156 R CB 0.248 30.575 30.300 0.045 0.000 1.278 156 R HN 0.093 nan 8.270 nan 0.000 0.557 157 L N 0.853 122.088 121.223 0.020 0.000 1.978 157 L HA -0.263 4.075 4.340 -0.003 0.000 0.218 157 L C 2.217 179.102 176.870 0.026 0.000 1.075 157 L CA 2.205 57.044 54.840 -0.003 0.000 0.767 157 L CB -0.694 41.353 42.059 -0.020 0.000 0.890 157 L HN 0.112 nan 8.230 nan 0.000 0.434 158 S N -1.499 114.223 115.700 0.036 0.000 2.406 158 S HA -0.149 4.320 4.470 -0.003 0.000 0.228 158 S C 1.659 176.310 174.600 0.084 0.000 1.020 158 S CA 1.136 59.362 58.200 0.044 0.000 0.965 158 S CB -0.487 62.731 63.200 0.030 0.000 0.798 158 S HN 0.615 nan 8.310 nan 0.000 0.488 159 D N 1.020 121.498 120.400 0.130 0.000 2.178 159 D HA -0.050 4.588 4.640 -0.003 0.000 0.202 159 D C 2.060 178.470 176.300 0.184 0.000 0.974 159 D CA 0.849 54.996 54.000 0.244 0.000 0.841 159 D CB -0.307 40.621 40.800 0.213 0.000 0.953 159 D HN 0.514 nan 8.370 nan 0.000 0.478 160 Q N -0.304 119.559 119.800 0.106 0.000 2.046 160 Q HA -0.019 4.319 4.340 -0.003 0.000 0.200 160 Q C 2.250 178.289 176.000 0.066 0.000 0.975 160 Q CA 0.724 56.575 55.803 0.080 0.000 0.836 160 Q CB 0.079 28.848 28.738 0.052 0.000 0.896 160 Q HN 0.269 nan 8.270 nan 0.000 0.428 161 L N -0.664 120.598 121.223 0.064 0.000 2.109 161 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 161 L C 2.275 179.151 176.870 0.011 0.000 1.086 161 L CA 1.118 56.000 54.840 0.071 0.000 0.760 161 L CB -0.320 41.810 42.059 0.118 0.000 0.910 161 L HN 0.227 nan 8.230 nan 0.000 0.437 162 T N -1.682 112.853 114.554 -0.032 0.000 2.809 162 T HA -0.091 4.257 4.350 -0.003 0.000 0.260 162 T C 1.422 175.846 174.700 -0.460 0.000 1.039 162 T CA 1.326 63.252 62.100 -0.291 0.000 1.141 162 T CB -0.132 68.478 68.868 -0.431 0.000 0.869 162 T HN 0.204 nan 8.240 nan 0.000 0.437 163 Y N 0.839 121.144 120.300 0.008 0.000 2.535 163 Y HA 0.305 4.853 4.550 -0.003 0.000 0.266 163 Y C 2.255 178.150 175.900 -0.007 0.000 1.088 163 Y CA -0.070 58.027 58.100 -0.005 0.000 1.285 163 Y CB 0.338 38.803 38.460 0.007 0.000 1.166 163 Y HN 0.160 nan 8.280 nan 0.000 0.525 164 E N -0.240 120.040 120.200 0.133 0.000 2.479 164 E HA 0.182 4.531 4.350 -0.003 0.000 0.193 164 E C 1.212 177.838 176.600 0.043 0.000 1.049 164 E CA 0.738 57.189 56.400 0.085 0.000 0.870 164 E CB 0.345 30.093 29.700 0.079 0.000 0.944 164 E HN 0.504 nan 8.360 nan 0.000 0.492 165 G N 1.708 110.519 108.800 0.018 0.000 2.132 165 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.234 165 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.234 165 G C 0.361 175.265 174.900 0.008 0.000 0.989 165 G CA 0.041 45.138 45.100 -0.004 0.000 0.676 165 G HN 0.467 nan 8.290 nan 0.000 0.522 166 A N 0.058 122.896 122.820 0.030 0.000 2.404 166 A HA 0.570 4.888 4.320 -0.003 0.000 0.273 166 A C 1.192 178.821 177.584 0.074 0.000 1.144 166 A CA 0.670 52.740 52.037 0.055 0.000 0.806 166 A CB 0.355 19.398 19.000 0.071 0.000 1.080 166 A HN 0.180 nan 8.150 nan 0.000 0.509 167 D N 0.638 121.088 120.400 0.084 0.000 2.137 167 D HA 0.065 4.704 4.640 -0.003 0.000 0.202 167 D C 0.182 176.583 176.300 0.169 0.000 0.970 167 D CA 1.405 55.472 54.000 0.113 0.000 0.837 167 D CB 0.077 40.953 40.800 0.126 0.000 0.981 167 D HN 0.430 nan 8.370 nan 0.000 0.475 168 L N -0.760 120.565 121.223 0.170 0.000 2.466 168 L HA 0.604 4.943 4.340 -0.003 0.000 0.258 168 L C -1.881 175.102 176.870 0.187 0.000 0.973 168 L CA -0.889 54.078 54.840 0.210 0.000 0.826 168 L CB 2.116 44.267 42.059 0.153 0.000 1.372 168 L HN -0.139 nan 8.230 nan 0.000 0.409 169 A N 4.968 127.905 122.820 0.194 0.000 2.331 169 A HA 0.828 5.146 4.320 -0.003 0.000 0.320 169 A C -1.053 176.610 177.584 0.132 0.000 1.138 169 A CA -0.394 51.721 52.037 0.131 0.000 0.790 169 A CB 0.712 19.754 19.000 0.070 0.000 1.206 169 A HN 0.621 nan 8.150 nan 0.000 0.470 170 I N 2.903 123.549 120.570 0.126 0.000 2.354 170 I HA 0.502 4.670 4.170 -0.003 0.000 0.286 170 I C 0.070 176.190 176.117 0.004 0.000 1.007 170 I CA -0.274 61.101 61.300 0.126 0.000 1.167 170 I CB 0.950 39.084 38.000 0.222 0.000 1.320 170 I HN 0.959 nan 8.210 nan 0.000 0.458 171 C N 3.345 122.498 119.300 -0.246 0.000 3.263 171 C HA 0.504 4.963 4.460 -0.003 0.000 0.369 171 C C -0.861 173.670 174.990 -0.765 0.000 1.634 171 C CA -1.154 57.489 59.018 -0.625 0.000 1.143 171 C CB 2.060 29.620 27.740 -0.301 0.000 1.910 171 C HN 0.832 nan 8.230 nan 0.000 0.425 172 R N 1.489 121.696 120.500 -0.488 0.000 2.278 172 R HA 0.467 4.805 4.340 -0.003 0.000 0.322 172 R C -2.630 173.685 176.300 0.024 0.000 1.058 172 R CA -1.301 54.706 56.100 -0.155 0.000 0.991 172 R CB 0.597 30.849 30.300 -0.080 0.000 1.140 172 R HN 0.585 nan 8.270 nan 0.000 0.518 173 P HA -0.038 nan 4.420 nan 0.000 0.260 173 P C 0.506 177.826 177.300 0.033 0.000 1.185 173 P CA 0.408 63.538 63.100 0.049 0.000 0.763 173 P CB 0.857 32.557 31.700 -0.000 0.000 0.776 174 T N 0.649 115.235 114.554 0.053 0.000 3.228 174 T HA 0.230 4.578 4.350 -0.003 0.000 0.261 174 T C 0.856 175.551 174.700 -0.008 0.000 1.171 174 T CA 0.368 62.461 62.100 -0.012 0.000 1.056 174 T CB -0.601 68.249 68.868 -0.030 0.000 0.938 174 T HN 0.571 nan 8.240 nan 0.000 0.539 175 G N 0.668 109.468 108.800 0.000 0.000 2.441 175 G HA2 0.501 4.459 3.960 -0.003 0.000 0.294 175 G HA3 0.501 4.459 3.960 -0.003 0.000 0.294 175 G C -3.209 171.683 174.900 -0.014 0.000 1.393 175 G CA -1.309 43.786 45.100 -0.007 0.000 0.796 175 G HN 0.023 nan 8.290 nan 0.000 0.494 176 P HA 0.211 nan 4.420 nan 0.000 0.264 176 P C 0.955 178.231 177.300 -0.040 0.000 1.183 176 P CA 0.055 63.136 63.100 -0.031 0.000 0.763 176 P CB 1.131 32.815 31.700 -0.028 0.000 0.807 177 V N -0.668 119.209 119.914 -0.062 0.000 3.528 177 V HA 0.211 4.330 4.120 -0.003 0.000 0.294 177 V C 0.288 176.319 176.094 -0.105 0.000 1.404 177 V CA -0.030 62.223 62.300 -0.079 0.000 1.065 177 V CB -0.834 30.929 31.823 -0.101 0.000 0.904 177 V HN 0.231 nan 8.190 nan 0.000 0.435 178 E N 3.838 123.980 120.200 -0.097 0.000 2.452 178 E HA 0.203 4.551 4.350 -0.003 0.000 0.261 178 E C -1.613 174.930 176.600 -0.094 0.000 0.987 178 E CA -0.677 55.660 56.400 -0.105 0.000 0.926 178 E CB 0.261 29.913 29.700 -0.080 0.000 0.934 178 E HN 0.465 nan 8.360 nan 0.000 0.452 179 P HA 0.135 nan 4.420 nan 0.000 0.227 179 P C -0.876 176.280 177.300 -0.240 0.000 1.801 179 P CA 0.015 63.020 63.100 -0.159 0.000 0.971 179 P CB 0.179 31.792 31.700 -0.145 0.000 1.653 180 L N 1.370 122.450 121.223 -0.238 0.000 2.292 180 L HA 0.343 4.681 4.340 -0.003 0.000 0.284 180 L C 1.022 177.636 176.870 -0.426 0.000 1.065 180 L CA -0.910 53.743 54.840 -0.311 0.000 0.806 180 L CB 1.045 42.970 42.059 -0.222 0.000 1.175 180 L HN -0.069 nan 8.230 nan 0.000 0.431 181 R N 2.303 122.396 120.500 -0.679 0.000 2.590 181 R HA 0.302 4.640 4.340 -0.003 0.000 0.274 181 R C -0.181 175.364 176.300 -1.258 0.000 1.061 181 R CA -0.096 55.361 56.100 -1.071 0.000 1.081 181 R CB 0.712 30.005 30.300 -1.678 0.000 0.984 181 R HN 0.776 nan 8.270 nan 0.000 0.448 182 S N -0.282 114.872 115.700 -0.911 0.000 2.537 182 S HA 0.466 4.934 4.470 -0.003 0.000 0.271 182 S C -1.050 173.429 174.600 -0.201 0.000 1.148 182 S CA -1.144 56.747 58.200 -0.515 0.000 0.868 182 S CB 2.564 65.607 63.200 -0.261 0.000 1.115 182 S HN 0.635 nan 8.310 nan 0.000 0.461 183 E N 2.039 122.269 120.200 0.049 0.000 2.331 183 E HA 0.600 4.948 4.350 -0.003 0.000 0.275 183 E C -1.187 175.485 176.600 0.121 0.000 0.895 183 E CA -1.150 55.323 56.400 0.122 0.000 0.753 183 E CB 1.397 31.239 29.700 0.237 0.000 1.216 183 E HN 0.689 nan 8.360 nan 0.000 0.434 184 I N 3.910 124.533 120.570 0.089 0.000 2.692 184 I HA -0.016 4.152 4.170 -0.003 0.000 0.284 184 I C 0.960 177.143 176.117 0.110 0.000 1.159 184 I CA -0.074 61.285 61.300 0.099 0.000 1.423 184 I CB 0.589 38.635 38.000 0.077 0.000 1.380 184 I HN 0.694 nan 8.210 nan 0.000 0.580 185 L N 4.382 125.687 121.223 0.136 0.000 2.286 185 L HA 0.366 4.704 4.340 -0.003 0.000 0.203 185 L C 0.977 177.899 176.870 0.088 0.000 1.068 185 L CA 0.392 55.305 54.840 0.121 0.000 0.811 185 L CB 0.084 42.243 42.059 0.167 0.000 0.989 185 L HN 0.870 nan 8.230 nan 0.000 0.467 186 G N -0.675 108.189 108.800 0.106 0.000 2.321 186 G HA2 0.278 4.236 3.960 -0.003 0.000 0.296 186 G HA3 0.278 4.236 3.960 -0.003 0.000 0.296 186 G C -1.550 173.378 174.900 0.046 0.000 1.287 186 G CA -0.791 44.343 45.100 0.055 0.000 0.846 186 G HN -0.119 nan 8.290 nan 0.000 0.508 187 R N 0.490 120.972 120.500 -0.030 0.000 2.423 187 R HA 0.541 4.880 4.340 -0.003 0.000 0.293 187 R C -0.082 176.071 176.300 -0.245 0.000 1.196 187 R CA -0.304 55.733 56.100 -0.106 0.000 1.262 187 R CB 0.763 31.009 30.300 -0.091 0.000 1.116 187 R HN 0.445 nan 8.270 nan 0.000 0.566 188 V N 2.483 122.146 119.914 -0.418 0.000 2.599 188 V HA 0.302 4.421 4.120 -0.003 0.000 0.300 188 V C 1.116 176.658 176.094 -0.920 0.000 1.034 188 V CA 0.011 61.876 62.300 -0.725 0.000 1.115 188 V CB 0.944 32.142 31.823 -1.042 0.000 0.934 188 V HN 0.763 nan 8.190 nan 0.000 0.485 189 G N 3.072 111.573 108.800 -0.499 0.000 2.568 189 G HA2 0.636 4.595 3.960 -0.003 0.000 0.313 189 G HA3 0.636 4.595 3.960 -0.003 0.000 0.313 189 G C -1.193 173.610 174.900 -0.161 0.000 1.227 189 G CA -0.675 44.264 45.100 -0.268 0.000 0.979 189 G HN 0.567 nan 8.290 nan 0.000 0.486 190 V N 0.340 120.247 119.914 -0.013 0.000 2.547 190 V HA 0.681 4.799 4.120 -0.003 0.000 0.299 190 V C -0.610 175.376 176.094 -0.181 0.000 1.040 190 V CA -0.512 61.726 62.300 -0.104 0.000 0.913 190 V CB 1.520 33.233 31.823 -0.184 0.000 0.992 190 V HN 0.564 nan 8.190 nan 0.000 0.449 191 L N 3.786 124.895 121.223 -0.190 0.000 2.409 191 L HA 0.686 5.024 4.340 -0.003 0.000 0.255 191 L C -0.707 176.058 176.870 -0.174 0.000 1.027 191 L CA -0.055 54.654 54.840 -0.219 0.000 0.834 191 L CB 2.182 44.057 42.059 -0.306 0.000 1.426 191 L HN 0.714 nan 8.230 nan 0.000 0.411 192 C N 1.715 120.919 119.300 -0.160 0.000 2.397 192 C HA 0.784 5.242 4.460 -0.003 0.000 0.343 192 C C -0.771 174.141 174.990 -0.130 0.000 1.188 192 C CA -0.824 58.129 59.018 -0.109 0.000 1.992 192 C CB 1.232 28.935 27.740 -0.061 0.000 2.358 192 C HN 0.439 nan 8.230 nan 0.000 0.518 193 L N 2.975 124.127 121.223 -0.118 0.000 2.381 193 L HA 0.672 5.010 4.340 -0.003 0.000 0.274 193 L C -0.394 176.397 176.870 -0.132 0.000 0.988 193 L CA -0.038 54.736 54.840 -0.109 0.000 0.824 193 L CB 1.232 43.242 42.059 -0.083 0.000 1.263 193 L HN 0.543 nan 8.230 nan 0.000 0.410 194 L N 1.079 122.220 121.223 -0.137 0.000 2.333 194 L HA 0.577 4.915 4.340 -0.003 0.000 0.269 194 L C 0.517 177.357 176.870 -0.049 0.000 1.010 194 L CA -0.796 53.944 54.840 -0.167 0.000 0.818 194 L CB 2.050 43.913 42.059 -0.327 0.000 1.306 194 L HN 0.575 nan 8.230 nan 0.000 0.430 195 S N 0.568 116.280 115.700 0.019 0.000 2.572 195 S HA 0.034 4.502 4.470 -0.003 0.000 0.279 195 S C 1.042 175.677 174.600 0.059 0.000 1.341 195 S CA -0.278 57.952 58.200 0.050 0.000 1.043 195 S CB 0.712 63.953 63.200 0.068 0.000 0.887 195 S HN 0.577 nan 8.310 nan 0.000 0.516 196 K N 2.034 122.461 120.400 0.045 0.000 2.362 196 K HA 0.004 4.322 4.320 -0.003 0.000 0.200 196 K C 0.865 177.492 176.600 0.045 0.000 1.046 196 K CA 1.260 57.570 56.287 0.039 0.000 0.952 196 K CB -0.229 32.290 32.500 0.033 0.000 0.753 196 K HN 0.671 nan 8.250 nan 0.000 0.466 197 Q N -0.393 119.437 119.800 0.050 0.000 2.201 197 Q HA 0.078 4.416 4.340 -0.003 0.000 0.236 197 Q C -0.269 175.758 176.000 0.046 0.000 0.857 197 Q CA -0.118 55.707 55.803 0.038 0.000 1.025 197 Q CB 0.455 29.204 28.738 0.019 0.000 1.124 197 Q HN 0.143 nan 8.270 nan 0.000 0.473 198 H N 0.551 119.605 119.070 -0.026 0.000 2.562 198 H HA 0.107 4.661 4.556 -0.003 0.000 0.352 198 H C -1.710 173.595 175.328 -0.038 0.000 1.125 198 H CA -1.870 54.153 56.048 -0.043 0.000 1.379 198 H CB 1.414 31.127 29.762 -0.082 0.000 1.464 198 H HN -0.060 nan 8.280 nan 0.000 0.563 199 P HA -0.157 nan 4.420 nan 0.000 0.214 199 P C 1.385 178.785 177.300 0.167 0.000 1.163 199 P CA 1.440 64.575 63.100 0.057 0.000 0.889 199 P CB 0.165 31.872 31.700 0.013 0.000 0.790 200 L N -1.896 119.515 121.223 0.314 0.000 2.627 200 L HA 0.123 4.462 4.340 -0.003 0.000 0.233 200 L C 2.194 179.070 176.870 0.009 0.000 1.144 200 L CA 0.202 55.091 54.840 0.081 0.000 0.892 200 L CB -0.909 41.114 42.059 -0.060 0.000 1.039 200 L HN -0.075 nan 8.230 nan 0.000 0.442 201 A N 0.996 123.847 122.820 0.052 0.000 1.908 201 A HA -0.175 4.144 4.320 -0.003 0.000 0.218 201 A C 1.739 179.323 177.584 -0.001 0.000 1.181 201 A CA 1.687 53.726 52.037 0.002 0.000 0.627 201 A CB -0.286 18.737 19.000 0.040 0.000 0.818 201 A HN 0.489 nan 8.150 nan 0.000 0.445 202 N N -0.070 118.639 118.700 0.015 0.000 2.251 202 N HA 0.092 4.831 4.740 -0.003 0.000 0.217 202 N C 0.117 175.633 175.510 0.010 0.000 1.124 202 N CA 0.245 53.301 53.050 0.011 0.000 0.843 202 N CB 0.418 38.914 38.487 0.016 0.000 1.024 202 N HN 0.902 nan 8.380 nan 0.000 0.501 203 Q N -1.085 118.720 119.800 0.008 0.000 2.528 203 Q HA 0.414 4.752 4.340 -0.003 0.000 0.289 203 Q C -0.675 175.325 176.000 -0.001 0.000 1.091 203 Q CA -0.781 55.028 55.803 0.009 0.000 0.797 203 Q CB 2.010 30.761 28.738 0.021 0.000 1.466 203 Q HN -0.016 nan 8.270 nan 0.000 0.436 207 L N 2.681 123.979 121.223 0.124 0.000 1.997 207 L HA -0.094 4.244 4.340 -0.003 0.000 0.227 207 L C 2.166 179.169 176.870 0.222 0.000 1.087 207 L CA 3.347 58.298 54.840 0.185 0.000 0.797 207 L CB -1.053 41.092 42.059 0.144 0.000 0.902 207 L HN 1.048 nan 8.230 nan 0.000 0.441 208 D N -1.079 119.414 120.400 0.154 0.000 2.133 208 D HA -0.261 4.377 4.640 -0.003 0.000 0.192 208 D C 1.675 178.088 176.300 0.188 0.000 1.001 208 D CA 2.091 56.177 54.000 0.143 0.000 0.844 208 D CB -0.278 40.581 40.800 0.098 0.000 0.944 208 D HN 0.636 nan 8.370 nan 0.000 0.447 209 D N -1.316 119.201 120.400 0.196 0.000 2.104 209 D HA -0.194 4.445 4.640 -0.003 0.000 0.194 209 D C 1.744 178.241 176.300 0.329 0.000 0.994 209 D CA 1.197 55.347 54.000 0.249 0.000 0.830 209 D CB -0.526 40.381 40.800 0.179 0.000 0.959 209 D HN 0.395 nan 8.370 nan 0.000 0.452 210 Y N 0.702 121.099 120.300 0.162 0.000 2.081 210 Y HA -0.232 4.317 4.550 -0.003 0.000 0.280 210 Y C 1.738 177.838 175.900 0.335 0.000 1.163 210 Y CA 1.149 59.367 58.100 0.197 0.000 1.135 210 Y CB -0.134 38.457 38.460 0.218 0.000 0.970 210 Y HN -0.069 nan 8.280 nan 0.000 0.498 211 L N -0.061 121.374 121.223 0.352 0.000 2.549 211 L HA -0.106 4.232 4.340 -0.003 0.000 0.229 211 L C 1.832 178.787 176.870 0.142 0.000 1.158 211 L CA 1.420 56.388 54.840 0.213 0.000 0.842 211 L CB -0.755 41.402 42.059 0.163 0.000 0.952 211 L HN 0.204 nan 8.230 nan 0.000 0.452 212 S N -2.714 113.077 115.700 0.152 0.000 2.540 212 S HA 0.221 4.690 4.470 -0.003 0.000 0.218 212 S C 0.467 174.989 174.600 -0.129 0.000 0.977 212 S CA -0.321 57.885 58.200 0.009 0.000 0.918 212 S CB 0.015 63.192 63.200 -0.038 0.000 0.806 212 S HN 0.356 nan 8.310 nan 0.000 0.496 213 H N 1.329 120.416 119.070 0.028 0.000 2.731 213 H HA 0.381 4.935 4.556 -0.003 0.000 0.368 213 H C -3.041 172.274 175.328 -0.023 0.000 1.168 213 H CA -2.118 53.913 56.048 -0.027 0.000 1.181 213 H CB 1.552 31.277 29.762 -0.061 0.000 1.743 213 H HN -0.022 nan 8.280 nan 0.000 0.547 214 P HA 0.081 nan 4.420 nan 0.000 0.271 214 P C -0.722 176.574 177.300 -0.007 0.000 1.216 214 P CA 0.167 63.312 63.100 0.076 0.000 0.771 214 P CB 0.447 32.171 31.700 0.040 0.000 0.864 215 H N 0.565 119.593 119.070 -0.069 0.000 2.466 215 H HA 0.683 5.237 4.556 -0.002 0.000 0.338 215 H C 0.167 175.454 175.328 -0.068 0.000 1.091 215 H CA -0.375 55.611 56.048 -0.103 0.000 1.207 215 H CB 1.377 31.046 29.762 -0.154 0.000 1.466 215 H HN 0.457 nan 8.280 nan 0.000 0.493 219 A N 4.677 127.388 122.820 -0.182 0.000 2.829 219 A HA -0.201 4.117 4.320 -0.003 0.000 0.267 219 A C 0.184 177.768 177.584 -0.001 0.000 1.370 219 A CA 1.117 53.142 52.037 -0.020 0.000 0.900 219 A CB -1.653 17.430 19.000 0.138 0.000 1.044 219 A HN 0.453 nan 8.150 nan 0.000 0.691 220 I N 1.795 122.262 120.570 -0.171 0.000 2.331 220 I HA 0.278 4.447 4.170 -0.003 0.000 0.292 220 I C 1.217 177.274 176.117 -0.100 0.000 0.998 220 I CA 0.490 61.733 61.300 -0.095 0.000 1.267 220 I CB 1.270 39.199 38.000 -0.118 0.000 1.386 220 I HN 0.593 nan 8.210 nan 0.000 0.476 221 S N 4.623 120.323 115.700 -0.000 0.000 2.579 221 S HA 0.088 4.556 4.470 -0.003 0.000 0.275 221 S C 0.957 175.489 174.600 -0.115 0.000 1.345 221 S CA -0.602 57.589 58.200 -0.014 0.000 1.031 221 S CB 1.185 64.276 63.200 -0.182 0.000 0.892 221 S HN 0.552 nan 8.310 nan 0.000 0.529 222 D N 2.829 123.176 120.400 -0.087 0.000 2.126 222 D HA -0.154 4.485 4.640 -0.003 0.000 0.190 222 D C 2.122 178.341 176.300 -0.134 0.000 1.001 222 D CA 1.946 55.892 54.000 -0.091 0.000 0.841 222 D CB -1.013 39.750 40.800 -0.062 0.000 0.949 222 D HN 0.820 nan 8.370 nan 0.000 0.446 223 G N 0.849 109.523 108.800 -0.209 0.000 2.469 223 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.219 223 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.219 223 G C 1.888 176.675 174.900 -0.187 0.000 1.150 223 G CA 0.957 45.942 45.100 -0.191 0.000 0.763 223 G HN 0.264 nan 8.290 nan 0.000 0.561 224 V N 0.466 120.218 119.914 -0.271 0.000 2.591 224 V HA -0.034 4.085 4.120 -0.003 0.000 0.249 224 V C 2.696 178.743 176.094 -0.078 0.000 1.053 224 V CA 1.564 63.696 62.300 -0.280 0.000 1.068 224 V CB -0.194 31.290 31.823 -0.566 0.000 0.689 224 V HN 0.225 nan 8.190 nan 0.000 0.462 225 K N 0.830 121.175 120.400 -0.092 0.000 2.063 225 K HA -0.191 4.127 4.320 -0.003 0.000 0.208 225 K C 2.188 178.774 176.600 -0.022 0.000 1.048 225 K CA 1.805 58.059 56.287 -0.055 0.000 0.928 225 K CB -0.388 32.072 32.500 -0.068 0.000 0.713 225 K HN 0.456 nan 8.250 nan 0.000 0.442 226 A N 0.845 123.648 122.820 -0.029 0.000 1.930 226 A HA -0.126 4.193 4.320 -0.003 0.000 0.217 226 A C 2.097 179.703 177.584 0.036 0.000 1.175 226 A CA 0.923 52.954 52.037 -0.010 0.000 0.627 226 A CB -0.364 18.619 19.000 -0.028 0.000 0.815 226 A HN 0.210 nan 8.150 nan 0.000 0.443 227 L N -0.021 121.247 121.223 0.075 0.000 2.042 227 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 227 L C 2.345 179.427 176.870 0.354 0.000 1.076 227 L CA 1.673 56.632 54.840 0.199 0.000 0.749 227 L CB -0.632 41.587 42.059 0.266 0.000 0.893 227 L HN 0.434 nan 8.230 nan 0.000 0.432 228 I N -1.682 119.061 120.570 0.288 0.000 2.500 228 I HA -0.170 3.998 4.170 -0.003 0.000 0.252 228 I C 2.259 178.397 176.117 0.036 0.000 1.142 228 I CA 0.457 61.861 61.300 0.174 0.000 1.451 228 I CB -0.215 37.761 38.000 -0.040 0.000 1.093 228 I HN 0.177 nan 8.210 nan 0.000 0.430 229 E N 0.828 121.037 120.200 0.014 0.000 2.110 229 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 229 E C 2.054 178.632 176.600 -0.036 0.000 0.988 229 E CA 1.030 57.409 56.400 -0.034 0.000 0.804 229 E CB -0.025 29.658 29.700 -0.028 0.000 0.745 229 E HN 0.235 nan 8.360 nan 0.000 0.458 230 Q N -0.685 119.121 119.800 0.010 0.000 2.378 230 Q HA 0.146 4.484 4.340 -0.003 0.000 0.205 230 Q C 1.501 177.503 176.000 0.003 0.000 0.954 230 Q CA 1.163 56.970 55.803 0.007 0.000 0.901 230 Q CB -0.042 28.712 28.738 0.027 0.000 0.981 230 Q HN 0.242 nan 8.270 nan 0.000 0.483 231 A N -0.847 121.985 122.820 0.020 0.000 2.030 231 A HA 0.085 4.403 4.320 -0.003 0.000 0.215 231 A C 1.096 178.530 177.584 -0.250 0.000 1.164 231 A CA 0.383 52.418 52.037 -0.004 0.000 0.697 231 A CB 0.100 19.253 19.000 0.255 0.000 0.827 231 A HN 0.320 nan 8.150 nan 0.000 0.457 232 L N -0.205 120.824 121.223 -0.324 0.000 2.685 232 L HA 0.300 4.638 4.340 -0.003 0.000 0.233 232 L C 1.395 178.156 176.870 -0.181 0.000 1.173 232 L CA 0.178 54.798 54.840 -0.367 0.000 0.961 232 L CB -0.211 41.610 42.059 -0.396 0.000 1.217 232 L HN 0.359 nan 8.230 nan 0.000 0.478 233 I N -0.212 120.286 120.570 -0.120 0.000 2.567 233 I HA -0.194 3.974 4.170 -0.003 0.000 0.257 233 I C 1.233 177.312 176.117 -0.063 0.000 1.184 233 I CA 1.436 62.691 61.300 -0.074 0.000 1.451 233 I CB 0.028 38.000 38.000 -0.047 0.000 1.089 233 I HN 0.206 nan 8.210 nan 0.000 0.441 234 D N 0.321 120.681 120.400 -0.067 0.000 2.368 234 D HA 0.099 4.737 4.640 -0.003 0.000 0.218 234 D C 0.144 176.416 176.300 -0.047 0.000 1.112 234 D CA 0.190 54.161 54.000 -0.047 0.000 0.834 234 D CB 0.300 41.078 40.800 -0.036 0.000 0.953 234 D HN 0.212 nan 8.370 nan 0.000 0.505 235 K N 0.951 121.313 120.400 -0.063 0.000 2.221 235 K HA 0.514 4.833 4.320 -0.003 0.000 0.243 235 K C -2.276 174.299 176.600 -0.041 0.000 0.968 235 K CA -1.962 54.295 56.287 -0.050 0.000 0.846 235 K CB 0.220 32.679 32.500 -0.069 0.000 1.141 235 K HN -0.214 nan 8.250 nan 0.000 0.434 236 P HA -0.045 nan 4.420 nan 0.000 0.269 236 P C -0.376 176.900 177.300 -0.040 0.000 1.205 236 P CA 0.064 63.150 63.100 -0.023 0.000 0.780 236 P CB 0.402 32.098 31.700 -0.007 0.000 0.858 237 Q N 1.029 120.803 119.800 -0.044 0.000 2.364 237 Q HA 0.088 4.426 4.340 -0.003 0.000 0.267 237 Q C 0.640 176.594 176.000 -0.078 0.000 0.999 237 Q CA -0.064 55.701 55.803 -0.063 0.000 0.886 237 Q CB 0.522 29.229 28.738 -0.052 0.000 1.243 237 Q HN 0.337 nan 8.270 nan 0.000 0.415 238 R N 1.858 122.275 120.500 -0.139 0.000 2.596 238 R HA 0.441 4.780 4.340 -0.003 0.000 0.267 238 R C -0.523 175.696 176.300 -0.134 0.000 1.026 238 R CA -0.854 55.134 56.100 -0.187 0.000 1.087 238 R CB 0.993 30.974 30.300 -0.532 0.000 1.132 238 R HN 0.474 nan 8.270 nan 0.000 0.531 242 L N 1.318 122.542 121.223 0.002 0.000 2.493 242 L HA 0.813 5.151 4.340 -0.003 0.000 0.265 242 L C -0.920 175.937 176.870 -0.023 0.000 0.954 242 L CA -0.385 54.451 54.840 -0.007 0.000 0.844 242 L CB 1.843 43.897 42.059 -0.008 0.000 1.302 242 L HN 0.243 nan 8.230 nan 0.000 0.405 243 R N 4.102 124.585 120.500 -0.029 0.000 2.467 243 R HA 0.928 5.266 4.340 -0.003 0.000 0.299 243 R C -1.413 174.849 176.300 -0.065 0.000 1.120 243 R CA 0.371 56.432 56.100 -0.066 0.000 0.940 243 R CB 1.282 31.545 30.300 -0.061 0.000 1.161 243 R HN 0.911 nan 8.270 nan 0.000 0.506 244 A N 2.735 125.493 122.820 -0.102 0.000 2.793 244 A HA 0.604 4.922 4.320 -0.003 0.000 0.236 244 A C -0.945 176.536 177.584 -0.172 0.000 1.242 244 A CA -0.401 51.608 52.037 -0.047 0.000 0.885 244 A CB 0.506 19.510 19.000 0.007 0.000 1.436 244 A HN 0.697 nan 8.150 nan 0.000 0.483 245 Y N -1.913 118.347 120.300 -0.067 0.000 2.589 245 Y HA 0.192 4.740 4.550 -0.003 0.000 0.274 245 Y C 0.418 176.220 175.900 -0.163 0.000 1.177 245 Y CA -0.057 57.969 58.100 -0.122 0.000 1.123 245 Y CB 0.289 38.635 38.460 -0.189 0.000 1.330 245 Y HN 0.587 nan 8.280 nan 0.000 0.518 246 H N 2.021 121.205 119.070 0.189 0.000 2.511 246 H HA 0.232 4.787 4.556 -0.002 0.000 0.346 246 H C 0.749 176.106 175.328 0.049 0.000 1.128 246 H CA -0.074 56.038 56.048 0.106 0.000 1.342 246 H CB 1.777 31.587 29.762 0.081 0.000 1.470 246 H HN 0.107 nan 8.280 nan 0.000 0.546 247 L N -0.054 121.249 121.223 0.133 0.000 2.567 247 L HA 0.082 4.420 4.340 -0.003 0.000 0.225 247 L C 1.328 178.176 176.870 -0.038 0.000 1.119 247 L CA 0.491 55.342 54.840 0.018 0.000 0.871 247 L CB -0.941 41.101 42.059 -0.029 0.000 1.036 247 L HN 0.525 nan 8.230 nan 0.000 0.459 248 E N 1.097 121.295 120.200 -0.004 0.000 2.510 248 E HA -0.114 4.234 4.350 -0.003 0.000 0.202 248 E C 1.723 178.312 176.600 -0.018 0.000 1.072 248 E CA 1.066 57.441 56.400 -0.042 0.000 0.883 248 E CB -0.217 29.480 29.700 -0.004 0.000 0.818 248 E HN 0.649 nan 8.360 nan 0.000 0.548 249 A N 1.739 124.565 122.820 0.009 0.000 1.887 249 A HA 0.292 4.610 4.320 -0.003 0.000 0.212 249 A C 2.463 180.038 177.584 -0.015 0.000 1.198 249 A CA 1.000 53.044 52.037 0.011 0.000 0.628 249 A CB -0.392 18.630 19.000 0.036 0.000 0.847 249 A HN 0.303 nan 8.150 nan 0.000 0.449 250 A N 0.255 123.057 122.820 -0.032 0.000 1.877 250 A HA -0.051 4.268 4.320 -0.003 0.000 0.216 250 A C 2.124 179.670 177.584 -0.064 0.000 1.186 250 A CA 1.453 53.462 52.037 -0.045 0.000 0.620 250 A CB -0.788 18.179 19.000 -0.055 0.000 0.822 250 A HN 0.460 nan 8.150 nan 0.000 0.443 251 L N -0.601 120.556 121.223 -0.109 0.000 2.010 251 L HA -0.341 3.997 4.340 -0.003 0.000 0.219 251 L C 3.071 179.901 176.870 -0.067 0.000 1.077 251 L CA 1.524 56.280 54.840 -0.140 0.000 0.773 251 L CB -0.808 41.104 42.059 -0.245 0.000 0.892 251 L HN 0.465 nan 8.230 nan 0.000 0.436 252 A N 0.404 123.197 122.820 -0.044 0.000 2.032 252 A HA -0.204 4.115 4.320 -0.003 0.000 0.221 252 A C 1.976 179.553 177.584 -0.011 0.000 1.165 252 A CA 2.224 54.251 52.037 -0.017 0.000 0.645 252 A CB -0.766 18.230 19.000 -0.006 0.000 0.807 252 A HN 0.713 nan 8.150 nan 0.000 0.453 253 I N -4.552 116.009 120.570 -0.015 0.000 4.147 253 I HA 0.397 4.565 4.170 -0.003 0.000 0.329 253 I C 0.572 176.685 176.117 -0.007 0.000 1.424 253 I CA -0.520 60.776 61.300 -0.008 0.000 1.127 253 I CB 0.245 38.242 38.000 -0.005 0.000 1.128 253 I HN -0.028 nan 8.210 nan 0.000 0.417 258 P HA 0.172 nan 4.420 nan 0.000 0.226 258 P C -0.182 177.203 177.300 0.143 0.000 1.783 258 P CA -0.005 63.067 63.100 -0.047 0.000 0.980 258 P CB -0.691 30.926 31.700 -0.139 0.000 1.967 259 I N -2.216 118.417 120.570 0.105 0.000 2.581 259 I HA 0.358 4.526 4.170 -0.003 0.000 0.288 259 I C 0.126 176.225 176.117 -0.029 0.000 1.047 259 I CA -0.807 60.514 61.300 0.035 0.000 1.374 259 I CB 0.644 38.639 38.000 -0.007 0.000 1.423 259 I HN -0.143 nan 8.210 nan 0.000 0.549 260 I N 5.618 126.061 120.570 -0.211 0.000 2.312 260 I HA 0.268 4.437 4.170 -0.003 0.000 0.290 260 I C -0.542 175.449 176.117 -0.210 0.000 1.008 260 I CA -0.434 60.676 61.300 -0.316 0.000 1.226 260 I CB 1.312 38.995 38.000 -0.528 0.000 1.371 260 I HN 0.451 nan 8.210 nan 0.000 0.468 261 I N 6.331 126.821 120.570 -0.133 0.000 2.291 261 I HA 0.129 4.298 4.170 -0.003 0.000 0.292 261 I C 0.577 176.661 176.117 -0.055 0.000 1.064 261 I CA 0.349 61.601 61.300 -0.080 0.000 1.269 261 I CB 0.558 38.513 38.000 -0.076 0.000 1.418 261 I HN 0.479 nan 8.210 nan 0.000 0.485 262 T N 6.589 121.135 114.554 -0.013 0.000 2.897 262 T HA 0.653 5.002 4.350 -0.003 0.000 0.294 262 T C -0.060 174.616 174.700 -0.040 0.000 1.004 262 T CA -0.373 61.726 62.100 -0.001 0.000 1.106 262 T CB 0.846 69.751 68.868 0.063 0.000 0.949 262 T HN 0.448 nan 8.240 nan 0.000 0.520 263 V N 1.001 120.879 119.914 -0.060 0.000 3.147 263 V HA 0.564 4.683 4.120 -0.003 0.000 0.299 263 V C -3.175 172.880 176.094 -0.066 0.000 1.302 263 V CA -3.108 59.163 62.300 -0.049 0.000 1.015 263 V CB 1.518 33.319 31.823 -0.038 0.000 1.086 263 V HN 0.466 nan 8.190 nan 0.000 0.437 264 P HA 0.183 nan 4.420 nan 0.000 0.262 264 P C 0.980 178.214 177.300 -0.110 0.000 1.182 264 P CA 1.034 64.039 63.100 -0.159 0.000 0.761 264 P CB 0.882 32.308 31.700 -0.456 0.000 0.795 265 A N 4.424 127.152 122.820 -0.154 0.000 1.896 265 A HA -0.301 4.017 4.320 -0.003 0.000 0.220 265 A C 1.602 179.127 177.584 -0.099 0.000 1.206 265 A CA 2.595 54.530 52.037 -0.170 0.000 0.647 265 A CB -1.573 17.358 19.000 -0.114 0.000 0.828 265 A HN 0.543 nan 8.150 nan 0.000 0.455 266 D N -0.736 119.730 120.400 0.111 0.000 2.178 266 D HA -0.091 4.547 4.640 -0.003 0.000 0.201 266 D C 1.653 178.056 176.300 0.170 0.000 0.980 266 D CA 1.078 55.206 54.000 0.213 0.000 0.842 266 D CB -0.316 40.606 40.800 0.203 0.000 0.948 266 D HN 0.383 nan 8.370 nan 0.000 0.472 267 L N 0.731 122.058 121.223 0.174 0.000 2.044 267 L HA 0.109 4.448 4.340 -0.003 0.000 0.205 267 L C 2.096 179.001 176.870 0.057 0.000 1.075 267 L CA 1.380 56.297 54.840 0.128 0.000 0.747 267 L CB -1.027 41.143 42.059 0.185 0.000 0.903 267 L HN 0.015 nan 8.230 nan 0.000 0.435 268 A N -0.612 122.183 122.820 -0.041 0.000 1.881 268 A HA -0.328 3.990 4.320 -0.003 0.000 0.219 268 A C 2.178 179.719 177.584 -0.072 0.000 1.215 268 A CA 2.527 54.485 52.037 -0.132 0.000 0.648 268 A CB -1.452 17.355 19.000 -0.322 0.000 0.832 268 A HN 0.553 nan 8.150 nan 0.000 0.455 269 Y N -0.670 119.646 120.300 0.027 0.000 2.207 269 Y HA -0.125 4.423 4.550 -0.003 0.000 0.287 269 Y C 2.250 178.170 175.900 0.034 0.000 1.156 269 Y CA 1.068 59.180 58.100 0.021 0.000 1.182 269 Y CB -0.745 37.719 38.460 0.007 0.000 0.979 269 Y HN 0.319 nan 8.280 nan 0.000 0.521 270 L N -0.468 120.870 121.223 0.192 0.000 2.005 270 L HA -0.164 4.175 4.340 -0.003 0.000 0.207 270 L C 2.398 179.348 176.870 0.133 0.000 1.072 270 L CA 1.715 56.636 54.840 0.136 0.000 0.744 270 L CB -0.366 41.758 42.059 0.108 0.000 0.895 270 L HN 0.243 nan 8.230 nan 0.000 0.433 271 V N -3.791 116.226 119.914 0.171 0.000 2.599 271 V HA 0.105 4.223 4.120 -0.003 0.000 0.245 271 V C 2.462 178.716 176.094 0.266 0.000 1.046 271 V CA 0.937 63.417 62.300 0.300 0.000 1.065 271 V CB -0.825 31.233 31.823 0.391 0.000 0.703 271 V HN 0.328 nan 8.190 nan 0.000 0.464 272 A N 1.671 124.585 122.820 0.156 0.000 1.896 272 A HA -0.386 3.932 4.320 -0.003 0.000 0.220 272 A C 2.194 179.846 177.584 0.114 0.000 1.206 272 A CA 3.138 55.244 52.037 0.114 0.000 0.647 272 A CB -1.050 17.989 19.000 0.066 0.000 0.828 272 A HN 0.913 nan 8.150 nan 0.000 0.455 273 E N 0.434 120.698 120.200 0.107 0.000 2.072 273 E HA -0.324 4.024 4.350 -0.003 0.000 0.218 273 E C 1.992 178.603 176.600 0.019 0.000 1.051 273 E CA 2.308 58.745 56.400 0.063 0.000 0.880 273 E CB -0.350 29.384 29.700 0.056 0.000 0.783 273 E HN 0.736 nan 8.360 nan 0.000 0.473 274 R N -1.221 119.260 120.500 -0.031 0.000 2.334 274 R HA 0.036 4.374 4.340 -0.003 0.000 0.216 274 R C 0.426 176.554 176.300 -0.287 0.000 0.905 274 R CA 0.254 56.249 56.100 -0.175 0.000 1.064 274 R CB 0.079 30.213 30.300 -0.276 0.000 1.046 274 R HN 0.277 nan 8.270 nan 0.000 0.508 275 Y N 1.809 122.117 120.300 0.014 0.000 2.708 275 Y HA 0.214 4.763 4.550 -0.003 0.000 0.287 275 Y C -0.298 175.607 175.900 0.009 0.000 1.145 275 Y CA -1.235 56.872 58.100 0.011 0.000 1.249 275 Y CB 0.146 38.613 38.460 0.011 0.000 1.152 275 Y HN 0.095 nan 8.280 nan 0.000 0.532 276 D N 2.948 123.406 120.400 0.097 0.000 4.847 276 D HA -0.177 4.461 4.640 -0.003 0.000 0.182 276 D C -0.390 175.957 176.300 0.079 0.000 1.235 276 D CA 1.028 55.070 54.000 0.070 0.000 0.808 276 D CB -0.305 40.520 40.800 0.042 0.000 1.100 276 D HN 0.368 nan 8.370 nan 0.000 0.586 277 L N -0.848 120.422 121.223 0.078 0.000 2.251 277 L HA 0.789 5.128 4.340 -0.003 0.000 0.244 277 L C -0.125 176.761 176.870 0.028 0.000 1.095 277 L CA -0.893 53.975 54.840 0.047 0.000 0.910 277 L CB 1.245 43.328 42.059 0.040 0.000 1.516 277 L HN -0.069 nan 8.230 nan 0.000 0.429 278 V N -1.365 118.547 119.914 -0.003 0.000 3.019 278 V HA 0.806 4.924 4.120 -0.003 0.000 0.317 278 V C -0.361 175.704 176.094 -0.048 0.000 1.094 278 V CA -0.688 61.604 62.300 -0.014 0.000 1.000 278 V CB 1.762 33.575 31.823 -0.017 0.000 1.060 278 V HN 0.551 nan 8.190 nan 0.000 0.443 279 V N 2.919 122.808 119.914 -0.043 0.000 2.326 279 V HA 0.528 4.647 4.120 -0.003 0.000 0.281 279 V C -0.087 175.957 176.094 -0.083 0.000 1.015 279 V CA -0.597 61.650 62.300 -0.087 0.000 0.823 279 V CB 0.945 32.714 31.823 -0.091 0.000 1.009 279 V HN 0.905 nan 8.190 nan 0.000 0.436 280 K N 5.133 125.467 120.400 -0.110 0.000 2.182 280 K HA 0.561 4.879 4.320 -0.003 0.000 0.262 280 K C -2.735 173.788 176.600 -0.128 0.000 0.957 280 K CA -1.975 54.251 56.287 -0.100 0.000 0.842 280 K CB 2.460 34.898 32.500 -0.102 0.000 1.099 280 K HN 0.279 nan 8.250 nan 0.000 0.438 281 P HA 0.066 nan 4.420 nan 0.000 0.271 281 P C -0.162 176.983 177.300 -0.258 0.000 1.233 281 P CA -0.238 62.760 63.100 -0.169 0.000 0.789 281 P CB 0.451 32.074 31.700 -0.129 0.000 0.951 282 L N 3.548 124.533 121.223 -0.396 0.000 2.477 282 L HA 0.095 4.433 4.340 -0.003 0.000 0.272 282 L C -1.408 175.073 176.870 -0.648 0.000 1.157 282 L CA -1.270 53.136 54.840 -0.723 0.000 0.889 282 L CB 0.122 41.519 42.059 -1.103 0.000 1.158 282 L HN 0.307 nan 8.230 nan 0.000 0.473 283 P HA 0.032 nan 4.420 nan 0.000 0.269 283 P C -0.880 176.395 177.300 -0.042 0.000 1.461 283 P CA 0.402 63.383 63.100 -0.199 0.000 0.809 283 P CB -0.398 31.263 31.700 -0.066 0.000 1.503 284 F N -4.031 115.834 119.950 -0.142 0.000 2.745 284 F HA 0.499 5.025 4.527 -0.003 0.000 0.316 284 F C -0.646 175.152 175.800 -0.004 0.000 1.155 284 F CA -1.774 56.187 58.000 -0.066 0.000 0.937 284 F CB 0.901 39.859 39.000 -0.069 0.000 1.361 284 F HN -0.434 nan 8.300 nan 0.000 0.472 285 Q N 1.798 121.779 119.800 0.300 0.000 2.293 285 Q HA 0.354 4.693 4.340 -0.003 0.000 0.263 285 Q C -2.086 174.141 176.000 0.378 0.000 1.002 285 Q CA -0.145 55.781 55.803 0.205 0.000 0.910 285 Q CB 0.792 29.613 28.738 0.138 0.000 1.185 285 Q HN 0.693 nan 8.270 nan 0.000 0.401 286 F N 2.333 122.319 119.950 0.060 0.000 2.588 286 F HA 0.305 4.831 4.527 -0.002 0.000 0.318 286 F C -1.156 174.657 175.800 0.023 0.000 1.155 286 F CA -0.461 57.595 58.000 0.094 0.000 0.967 286 F CB 1.947 40.977 39.000 0.051 0.000 1.236 286 F HN 0.287 nan 8.300 nan 0.000 0.455 287 T N 7.188 121.418 114.554 -0.540 0.000 2.743 287 T HA 0.350 4.699 4.350 -0.003 0.000 0.292 287 T C -2.569 171.852 174.700 -0.465 0.000 0.972 287 T CA -1.250 60.634 62.100 -0.360 0.000 0.967 287 T CB 0.787 69.523 68.868 -0.221 0.000 0.926 287 T HN 0.313 nan 8.240 nan 0.000 0.459 288 P HA -0.046 nan 4.420 nan 0.000 0.262 288 P C -0.133 177.047 177.300 -0.199 0.000 1.151 288 P CA 0.145 63.083 63.100 -0.271 0.000 0.757 288 P CB 0.028 31.603 31.700 -0.208 0.000 0.754 289 F N 1.133 121.035 119.950 -0.080 0.000 2.362 289 F HA 0.575 5.100 4.527 -0.003 0.000 0.311 289 F C 0.256 176.080 175.800 0.040 0.000 1.161 289 F CA -1.230 56.758 58.000 -0.021 0.000 1.085 289 F CB 0.264 39.286 39.000 0.037 0.000 1.311 289 F HN 0.185 nan 8.300 nan 0.000 0.524 290 D N -1.165 119.432 120.400 0.328 0.000 2.481 290 D HA 0.310 4.948 4.640 -0.003 0.000 0.244 290 D C -1.535 175.024 176.300 0.432 0.000 1.057 290 D CA -0.530 53.627 54.000 0.262 0.000 0.848 290 D CB 1.050 41.929 40.800 0.132 0.000 1.388 290 D HN 0.469 nan 8.370 nan 0.000 0.475 291 Y N 0.504 120.930 120.300 0.210 0.000 2.326 291 Y HA 0.587 5.135 4.550 -0.003 0.000 0.324 291 Y C 0.722 176.719 175.900 0.163 0.000 1.291 291 Y CA -0.180 58.058 58.100 0.231 0.000 1.348 291 Y CB 1.447 40.065 38.460 0.264 0.000 1.294 291 Y HN 0.661 nan 8.280 nan 0.000 0.525 295 W N 4.076 125.389 121.300 0.022 0.000 3.074 295 W HA 0.585 5.245 4.660 -0.001 0.000 0.332 295 W C -1.029 175.520 176.519 0.051 0.000 1.253 295 W CA -0.801 56.573 57.345 0.048 0.000 1.180 295 W CB 0.570 30.062 29.460 0.053 0.000 1.445 295 W HN 0.591 nan 8.180 nan 0.000 0.573 296 H N 1.652 120.826 119.070 0.174 0.000 2.732 296 H HA 0.284 4.839 4.556 -0.002 0.000 0.351 296 H C 1.318 176.727 175.328 0.134 0.000 1.090 296 H CA 1.183 57.267 56.048 0.061 0.000 1.431 296 H CB 2.142 31.932 29.762 0.047 0.000 1.447 296 H HN 0.814 nan 8.280 nan 0.000 0.582 297 A N 5.832 128.598 122.820 -0.090 0.000 1.958 297 A HA -0.252 4.067 4.320 -0.003 0.000 0.221 297 A C 2.385 180.143 177.584 0.291 0.000 1.178 297 A CA 1.901 53.987 52.037 0.081 0.000 0.642 297 A CB -0.594 18.381 19.000 -0.040 0.000 0.816 297 A HN 0.875 nan 8.150 nan 0.000 0.453 298 R N -0.522 120.282 120.500 0.507 0.000 2.261 298 R HA -0.155 4.183 4.340 -0.003 0.000 0.236 298 R C 0.850 177.286 176.300 0.225 0.000 1.141 298 R CA 1.931 58.222 56.100 0.318 0.000 1.001 298 R CB -0.721 29.670 30.300 0.151 0.000 0.866 298 R HN 0.491 nan 8.270 nan 0.000 0.468 299 C N 0.523 120.001 119.300 0.297 0.000 3.104 299 C HA 0.206 4.664 4.460 -0.003 0.000 0.284 299 C C 1.709 176.805 174.990 0.177 0.000 1.326 299 C CA -0.493 58.651 59.018 0.210 0.000 1.725 299 C CB 0.262 28.123 27.740 0.201 0.000 2.156 299 C HN 0.561 nan 8.230 nan 0.000 0.638 300 E N 1.228 121.597 120.200 0.281 0.000 2.072 300 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 300 E C 1.509 178.062 176.600 -0.078 0.000 0.985 300 E CA 1.530 58.060 56.400 0.217 0.000 0.801 300 E CB -0.163 29.691 29.700 0.256 0.000 0.750 300 E HN 0.644 nan 8.360 nan 0.000 0.452 301 H N -0.558 118.579 119.070 0.112 0.000 2.486 301 H HA 0.272 4.827 4.556 -0.003 0.000 0.284 301 H C -0.348 175.012 175.328 0.053 0.000 1.103 301 H CA 0.014 56.106 56.048 0.073 0.000 1.089 301 H CB 0.354 30.157 29.762 0.068 0.000 1.603 301 H HN -0.018 nan 8.280 nan 0.000 0.557 302 S N 2.178 117.942 115.700 0.107 0.000 2.474 302 S HA 0.114 4.583 4.470 -0.003 0.000 0.276 302 S C -1.394 173.248 174.600 0.071 0.000 1.227 302 S CA -1.393 56.855 58.200 0.080 0.000 1.050 302 S CB 1.125 64.364 63.200 0.064 0.000 0.939 302 S HN 0.074 nan 8.310 nan 0.000 0.490 303 P HA -0.159 nan 4.420 nan 0.000 0.217 303 P C 1.143 178.513 177.300 0.118 0.000 1.151 303 P CA 1.663 64.808 63.100 0.075 0.000 0.849 303 P CB 0.079 31.804 31.700 0.042 0.000 0.787 304 A N -0.908 121.990 122.820 0.129 0.000 1.898 304 A HA -0.160 4.158 4.320 -0.003 0.000 0.214 304 A C 2.237 180.050 177.584 0.382 0.000 1.183 304 A CA 1.131 53.325 52.037 0.261 0.000 0.622 304 A CB -0.947 18.187 19.000 0.222 0.000 0.824 304 A HN 0.083 nan 8.150 nan 0.000 0.444 305 Q N 0.100 120.030 119.800 0.217 0.000 2.083 305 Q HA -0.136 4.202 4.340 -0.003 0.000 0.198 305 Q C 1.699 177.653 176.000 -0.078 0.000 0.969 305 Q CA 1.538 57.392 55.803 0.085 0.000 0.838 305 Q CB -0.442 28.297 28.738 0.001 0.000 0.900 305 Q HN 0.802 nan 8.270 nan 0.000 0.436 306 E N -0.306 119.864 120.200 -0.050 0.000 2.204 306 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 306 E C 1.601 178.176 176.600 -0.042 0.000 0.990 306 E CA 0.835 57.172 56.400 -0.105 0.000 0.821 306 E CB -0.161 29.512 29.700 -0.045 0.000 0.750 306 E HN 0.404 nan 8.360 nan 0.000 0.477 307 W N 1.115 122.347 121.300 -0.114 0.000 2.444 307 W HA -0.054 4.604 4.660 -0.002 0.000 0.308 307 W C 1.811 178.234 176.519 -0.160 0.000 1.183 307 W CA 0.686 57.967 57.345 -0.108 0.000 1.340 307 W CB -0.395 29.022 29.460 -0.071 0.000 1.138 307 W HN -0.039 nan 8.180 nan 0.000 0.510 308 L N 1.331 122.385 121.223 -0.283 0.000 1.990 308 L HA -0.300 4.039 4.340 -0.003 0.000 0.213 308 L C 2.678 179.226 176.870 -0.536 0.000 1.072 308 L CA 2.113 56.557 54.840 -0.660 0.000 0.755 308 L CB -0.646 41.143 42.059 -0.450 0.000 0.889 308 L HN 0.057 nan 8.230 nan 0.000 0.432 309 R N -0.317 119.947 120.500 -0.393 0.000 2.096 309 R HA -0.176 4.163 4.340 -0.003 0.000 0.240 309 R C 2.385 178.501 176.300 -0.307 0.000 1.139 309 R CA 1.889 57.773 56.100 -0.360 0.000 0.952 309 R CB -0.607 29.386 30.300 -0.511 0.000 0.854 309 R HN 0.589 nan 8.270 nan 0.000 0.436 310 S N 0.921 116.423 115.700 -0.330 0.000 2.383 310 S HA -0.110 4.359 4.470 -0.003 0.000 0.227 310 S C 2.325 176.746 174.600 -0.299 0.000 1.026 310 S CA 1.436 59.479 58.200 -0.262 0.000 0.981 310 S CB -0.837 62.236 63.200 -0.211 0.000 0.818 310 S HN 0.233 nan 8.310 nan 0.000 0.472 311 V N 0.800 120.412 119.914 -0.504 0.000 2.427 311 V HA -0.072 4.046 4.120 -0.003 0.000 0.248 311 V C 2.392 178.329 176.094 -0.262 0.000 1.051 311 V CA 1.240 63.275 62.300 -0.441 0.000 1.048 311 V CB -1.436 29.956 31.823 -0.717 0.000 0.666 311 V HN 0.394 nan 8.190 nan 0.000 0.456 312 V N 0.164 119.924 119.914 -0.258 0.000 2.295 312 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 312 V C 2.844 178.893 176.094 -0.075 0.000 1.049 312 V CA 2.598 64.822 62.300 -0.125 0.000 1.024 312 V CB -0.850 30.915 31.823 -0.097 0.000 0.648 312 V HN 0.478 nan 8.190 nan 0.000 0.447 313 R N 0.310 120.753 120.500 -0.097 0.000 2.083 313 R HA -0.239 4.100 4.340 -0.003 0.000 0.237 313 R C 2.378 178.657 176.300 -0.036 0.000 1.137 313 R CA 2.233 58.302 56.100 -0.051 0.000 0.951 313 R CB -0.194 30.068 30.300 -0.063 0.000 0.851 313 R HN 0.848 nan 8.270 nan 0.000 0.434 314 E N -0.743 119.425 120.200 -0.052 0.000 2.371 314 E HA -0.083 4.265 4.350 -0.003 0.000 0.194 314 E C 1.420 178.026 176.600 0.010 0.000 1.012 314 E CA 0.466 56.851 56.400 -0.024 0.000 0.860 314 E CB 0.133 29.814 29.700 -0.032 0.000 0.811 314 E HN 0.241 nan 8.360 nan 0.000 0.502 315 E N 0.773 120.983 120.200 0.018 0.000 2.086 315 E HA -0.048 4.300 4.350 -0.003 0.000 0.190 315 E C 2.089 178.732 176.600 0.071 0.000 0.975 315 E CA 0.703 57.172 56.400 0.114 0.000 0.813 315 E CB -0.478 29.294 29.700 0.120 0.000 0.768 315 E HN 0.312 nan 8.360 nan 0.000 0.457 316 C N 0.647 119.946 119.300 -0.002 0.000 2.413 316 C HA -0.112 4.347 4.460 -0.003 0.000 0.277 316 C C 3.079 178.030 174.990 -0.065 0.000 1.228 316 C CA 1.172 60.156 59.018 -0.057 0.000 1.731 316 C CB -0.908 26.827 27.740 -0.009 0.000 2.042 316 C HN 0.403 nan 8.230 nan 0.000 0.468 317 S N -0.507 115.179 115.700 -0.024 0.000 2.359 317 S HA -0.228 4.241 4.470 -0.003 0.000 0.222 317 S C 2.099 176.685 174.600 -0.024 0.000 1.038 317 S CA 1.501 59.690 58.200 -0.019 0.000 1.051 317 S CB -0.388 62.809 63.200 -0.005 0.000 0.944 317 S HN 0.554 nan 8.310 nan 0.000 0.433 318 R N -0.060 120.448 120.500 0.012 0.000 2.117 318 R HA -0.135 4.203 4.340 -0.003 0.000 0.243 318 R C 2.242 178.531 176.300 -0.018 0.000 1.143 318 R CA 1.463 57.600 56.100 0.061 0.000 0.968 318 R CB -0.415 29.997 30.300 0.186 0.000 0.863 318 R HN 0.344 nan 8.270 nan 0.000 0.444 319 L N 0.719 121.809 121.223 -0.221 0.000 2.072 319 L HA -0.085 4.254 4.340 -0.003 0.000 0.205 319 L C 1.902 178.599 176.870 -0.287 0.000 1.079 319 L CA 1.483 55.980 54.840 -0.573 0.000 0.752 319 L CB -0.264 41.296 42.059 -0.831 0.000 0.906 319 L HN 0.128 nan 8.230 nan 0.000 0.436 320 I N -0.450 120.017 120.570 -0.172 0.000 2.099 320 I HA -0.365 3.804 4.170 -0.003 0.000 0.239 320 I C 2.579 178.649 176.117 -0.079 0.000 1.066 320 I CA 1.327 62.565 61.300 -0.104 0.000 1.324 320 I CB -0.909 37.052 38.000 -0.065 0.000 1.037 320 I HN 0.373 nan 8.210 nan 0.000 0.401 321 A N 1.344 124.131 122.820 -0.055 0.000 2.007 321 A HA -0.426 3.892 4.320 -0.003 0.000 0.214 321 A C 2.210 179.773 177.584 -0.035 0.000 1.302 321 A CA 2.976 54.994 52.037 -0.031 0.000 0.770 321 A CB -1.181 17.814 19.000 -0.008 0.000 0.831 321 A HN 0.446 nan 8.150 nan 0.000 0.491 322 K N -0.303 120.087 120.400 -0.016 0.000 2.097 322 K HA -0.327 3.992 4.320 -0.003 0.000 0.223 322 K C 2.197 178.768 176.600 -0.048 0.000 1.049 322 K CA 2.931 59.214 56.287 -0.007 0.000 0.956 322 K CB -0.441 32.087 32.500 0.048 0.000 0.746 322 K HN 0.540 nan 8.250 nan 0.000 0.461 323 R N 0.346 120.797 120.500 -0.081 0.000 2.070 323 R HA -0.110 4.229 4.340 -0.003 0.000 0.232 323 R C 2.476 178.725 176.300 -0.086 0.000 1.138 323 R CA 2.071 58.113 56.100 -0.097 0.000 0.936 323 R CB -0.493 29.749 30.300 -0.096 0.000 0.839 323 R HN 0.428 nan 8.270 nan 0.000 0.429 324 I N 1.512 122.042 120.570 -0.066 0.000 2.147 324 I HA -0.321 3.848 4.170 -0.003 0.000 0.245 324 I C 0.828 176.913 176.117 -0.054 0.000 1.059 324 I CA 1.248 62.516 61.300 -0.053 0.000 1.320 324 I CB -0.500 37.476 38.000 -0.041 0.000 1.021 324 I HN 0.386 nan 8.210 nan 0.000 0.415 325 E N 0.000 120.170 120.200 -0.051 0.000 2.725 325 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 325 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 325 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440