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 3fho_1_A DATA FIRST_RESID 12 DATA SEQUENCE ?????XXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKIQ EKALPLLLSN PPRNMIGQSQ DATA SEQUENCE SGTGKTAAFA LTMLSRVDAS VPKPQAICLA PSRELARQIM DVVTEMGKYT DATA SEQUENCE EVKTAFXXXX XXXXXXKIDA QIVIGTPGTV MDLMKRRQLD ARDIKVFVLD DATA SEQUENCE EADNMLDQXX LGDQSMRIKH LLPRNTQIVL FSATFSERVE KYAERFAPNA DATA SEQUENCE NEIRLKTEEX XXXGIKQLYM DCXXEEHKYN VLVELYGXXX IGQSIIFCKK DATA SEQUENCE KDTAEEIARR MTADGHTVAC LTXXXXXAQR DAIMDSFRVG TSKVLVTTNX DATA SEQUENCE XXXXIDVSQV NLVVNXXXXL DXXXXXDPQT YLHRIGRTGX XXXXGVSINF DATA SEQUENCE VHDKKSWEEM NAIQEYFQRP IT 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 12 ? HA 0.000 nan 9999.000 nan 0.000 0.000 12 ? C 0.000 9998.980 9999.000 -0.028 0.000 0.000 12 ? CA 0.000 9998.990 9999.000 -0.019 0.000 0.000 12 ? CB 0.000 9998.990 9999.000 -0.012 0.000 0.000 140 I N 0.906 121.452 120.570 -0.039 0.000 5.273 140 I HA -0.314 3.856 4.170 0.000 0.000 0.127 140 I C 0.410 176.506 176.117 -0.034 0.000 1.438 140 I CA 1.605 62.878 61.300 -0.044 0.000 2.623 140 I CB -0.526 37.460 38.000 -0.023 0.000 2.553 140 I HN 1.025 nan 8.210 nan 0.000 0.319 141 Q N 0.026 119.806 119.800 -0.034 0.000 2.439 141 Q HA -0.244 4.096 4.340 0.000 0.000 0.361 141 Q C 0.959 176.964 176.000 0.008 0.000 1.408 141 Q CA 1.326 57.124 55.803 -0.007 0.000 1.052 141 Q CB -0.633 28.105 28.738 0.000 0.000 1.233 141 Q HN 0.617 nan 8.270 nan 0.000 0.347 142 E N 0.290 120.493 120.200 0.005 0.000 2.208 142 E HA -0.299 4.051 4.350 0.000 0.000 0.202 142 E C 1.430 178.040 176.600 0.017 0.000 1.014 142 E CA 1.771 58.176 56.400 0.009 0.000 0.819 142 E CB 0.072 29.776 29.700 0.007 0.000 0.735 142 E HN 0.527 nan 8.360 nan 0.000 0.469 143 K N -0.283 120.131 120.400 0.022 0.000 2.044 143 K HA -0.013 4.307 4.320 0.000 0.000 0.204 143 K C 1.861 178.484 176.600 0.038 0.000 1.049 143 K CA 0.939 57.242 56.287 0.027 0.000 0.945 143 K CB -0.036 32.481 32.500 0.027 0.000 0.724 143 K HN 0.118 nan 8.250 nan 0.000 0.440 144 A N 1.533 124.386 122.820 0.055 0.000 1.822 144 A HA -0.127 4.193 4.320 0.000 0.000 0.214 144 A C 1.847 179.472 177.584 0.069 0.000 1.245 144 A CA 1.488 53.574 52.037 0.081 0.000 0.608 144 A CB -1.157 17.926 19.000 0.138 0.000 0.896 144 A HN 0.359 nan 8.150 nan 0.000 0.457 145 L N -0.599 120.662 121.223 0.062 0.000 2.411 145 L HA -0.329 4.011 4.340 0.000 0.000 0.234 145 L C -0.546 176.353 176.870 0.049 0.000 1.140 145 L CA 2.704 57.575 54.840 0.052 0.000 0.850 145 L CB -1.845 40.232 42.059 0.031 0.000 0.970 145 L HN 0.334 nan 8.230 nan 0.000 0.441 146 P HA -0.094 nan 4.420 nan 0.000 0.230 146 P C 1.479 178.799 177.300 0.035 0.000 1.158 146 P CA 1.207 64.326 63.100 0.032 0.000 0.769 146 P CB 0.075 31.789 31.700 0.025 0.000 0.807 147 L N -2.548 118.700 121.223 0.042 0.000 2.616 147 L HA 0.116 4.456 4.340 0.000 0.000 0.229 147 L C 1.452 178.355 176.870 0.054 0.000 1.110 147 L CA 0.180 55.044 54.840 0.040 0.000 0.884 147 L CB -0.188 41.892 42.059 0.034 0.000 1.115 147 L HN -0.050 nan 8.230 nan 0.000 0.481 148 L N -1.474 119.793 121.223 0.073 0.000 2.470 148 L HA 0.054 4.394 4.340 0.000 0.000 0.219 148 L C 1.921 178.836 176.870 0.074 0.000 1.071 148 L CA 0.605 55.500 54.840 0.092 0.000 0.850 148 L CB -0.208 41.932 42.059 0.135 0.000 1.040 148 L HN 0.064 nan 8.230 nan 0.000 0.475 149 L N -0.981 120.278 121.223 0.061 0.000 2.044 149 L HA 0.074 4.415 4.340 0.000 0.000 0.205 149 L C 1.418 178.312 176.870 0.040 0.000 1.075 149 L CA 0.832 55.702 54.840 0.050 0.000 0.747 149 L CB -0.998 41.086 42.059 0.043 0.000 0.903 149 L HN 0.081 nan 8.230 nan 0.000 0.435 150 S N 0.346 116.066 115.700 0.034 0.000 2.540 150 S HA 0.000 4.471 4.470 0.000 0.000 0.272 150 S C 0.168 174.783 174.600 0.024 0.000 1.357 150 S CA 0.166 58.381 58.200 0.026 0.000 1.011 150 S CB -0.039 63.174 63.200 0.023 0.000 0.852 150 S HN 0.407 nan 8.310 nan 0.000 0.535 151 N N 0.571 119.282 118.700 0.019 0.000 2.277 151 N HA 0.506 5.246 4.740 0.000 0.000 0.286 151 N C -2.924 172.593 175.510 0.012 0.000 1.140 151 N CA -1.211 51.848 53.050 0.016 0.000 0.799 151 N CB 0.698 39.194 38.487 0.016 0.000 1.596 151 N HN 0.353 nan 8.380 nan 0.000 0.473 152 P HA 0.364 nan 4.420 nan 0.000 0.275 152 P C -2.706 174.601 177.300 0.012 0.000 1.227 152 P CA -1.037 62.069 63.100 0.010 0.000 0.781 152 P CB -0.192 31.512 31.700 0.007 0.000 0.906 153 P HA 0.212 nan 4.420 nan 0.000 0.269 153 P C -0.395 176.913 177.300 0.013 0.000 1.217 153 P CA 0.066 63.178 63.100 0.019 0.000 0.783 153 P CB 0.665 32.379 31.700 0.023 0.000 0.898 154 R N 1.351 121.860 120.500 0.015 0.000 2.564 154 R HA 0.309 4.649 4.340 0.000 0.000 0.284 154 R C -0.318 175.986 176.300 0.005 0.000 1.031 154 R CA -0.936 55.167 56.100 0.005 0.000 0.904 154 R CB 1.324 31.626 30.300 0.003 0.000 1.199 154 R HN 0.398 nan 8.270 nan 0.000 0.443 155 N N 1.915 120.609 118.700 -0.010 0.000 2.239 155 N HA 0.007 4.747 4.740 0.000 0.000 0.225 155 N C -0.098 175.404 175.510 -0.013 0.000 1.283 155 N CA 0.698 53.736 53.050 -0.020 0.000 0.868 155 N CB 0.438 38.897 38.487 -0.047 0.000 1.098 155 N HN 0.405 nan 8.380 nan 0.000 0.436 156 M N 0.660 120.251 119.600 -0.015 0.000 2.569 156 M HA 0.491 4.971 4.480 0.000 0.000 0.279 156 M C -1.489 174.764 176.300 -0.078 0.000 1.253 156 M CA -0.481 54.796 55.300 -0.038 0.000 0.867 156 M CB 2.146 34.744 32.600 -0.002 0.000 1.727 156 M HN 0.377 nan 8.290 nan 0.000 0.467 157 I N 1.120 121.599 120.570 -0.152 0.000 2.611 157 I HA 0.561 4.731 4.170 0.000 0.000 0.287 157 I C -0.316 175.617 176.117 -0.307 0.000 1.184 157 I CA -0.466 60.721 61.300 -0.188 0.000 1.054 157 I CB 2.294 40.236 38.000 -0.096 0.000 1.257 157 I HN 0.760 nan 8.210 nan 0.000 0.435 158 G N 4.628 113.104 108.800 -0.540 0.000 2.619 158 G HA2 0.601 4.561 3.960 0.000 0.000 0.296 158 G HA3 0.601 4.561 3.960 0.000 0.000 0.296 158 G C -1.541 173.382 174.900 0.038 0.000 1.334 158 G CA -0.492 44.375 45.100 -0.388 0.000 0.934 158 G HN 0.425 nan 8.290 nan 0.000 0.476 159 Q N 0.219 120.145 119.800 0.211 0.000 2.278 159 Q HA 0.575 4.915 4.340 0.000 0.000 0.257 159 Q C -0.639 175.550 176.000 0.315 0.000 0.928 159 Q CA -0.407 55.615 55.803 0.364 0.000 0.932 159 Q CB 1.867 30.779 28.738 0.290 0.000 1.221 159 Q HN 0.454 nan 8.270 nan 0.000 0.434 160 S N 1.945 117.839 115.700 0.323 0.000 2.537 160 S HA 0.257 4.727 4.470 0.000 0.000 0.270 160 S C -0.889 173.772 174.600 0.102 0.000 1.142 160 S CA -0.677 57.639 58.200 0.193 0.000 0.870 160 S CB 1.517 64.813 63.200 0.160 0.000 1.112 160 S HN 0.449 nan 8.310 nan 0.000 0.466 161 Q N 1.234 121.063 119.800 0.047 0.000 2.527 161 Q HA 0.435 4.775 4.340 0.000 0.000 0.189 161 Q C -0.338 175.653 176.000 -0.015 0.000 1.116 161 Q CA 0.024 55.838 55.803 0.018 0.000 1.169 161 Q CB 0.384 29.129 28.738 0.012 0.000 1.211 161 Q HN 0.694 nan 8.270 nan 0.000 0.649 162 S N -0.807 114.883 115.700 -0.016 0.000 2.530 162 S HA 0.675 5.145 4.470 0.000 0.000 0.322 162 S C 0.119 174.701 174.600 -0.030 0.000 1.085 162 S CA -0.165 58.019 58.200 -0.028 0.000 1.096 162 S CB 1.459 64.653 63.200 -0.010 0.000 0.988 162 S HN 0.710 nan 8.310 nan 0.000 0.466 163 G N 1.394 110.165 108.800 -0.047 0.000 2.607 163 G HA2 0.231 4.191 3.960 0.000 0.000 0.162 163 G HA3 0.231 4.191 3.960 0.000 0.000 0.162 163 G C 0.127 174.957 174.900 -0.117 0.000 1.583 163 G CA 0.090 45.139 45.100 -0.084 0.000 0.779 163 G HN 0.804 nan 8.290 nan 0.000 0.747 164 T N 0.456 114.951 114.554 -0.099 0.000 2.437 164 T HA 0.258 4.608 4.350 0.000 0.000 0.212 164 T C 0.950 175.599 174.700 -0.084 0.000 1.046 164 T CA 0.563 62.609 62.100 -0.091 0.000 1.191 164 T CB 0.340 69.176 68.868 -0.053 0.000 1.010 164 T HN 1.106 nan 8.240 nan 0.000 0.462 165 G N 2.720 111.463 108.800 -0.095 0.000 3.943 165 G HA2 0.222 4.182 3.960 0.000 0.000 0.275 165 G HA3 0.222 4.182 3.960 0.000 0.000 0.275 165 G C 0.893 175.669 174.900 -0.207 0.000 1.234 165 G CA -0.539 44.488 45.100 -0.122 0.000 1.522 165 G HN 0.735 nan 8.290 nan 0.000 0.636 166 K N 0.365 120.584 120.400 -0.301 0.000 2.172 166 K HA -0.046 4.274 4.320 0.000 0.000 0.203 166 K C 2.488 178.556 176.600 -0.888 0.000 1.040 166 K CA 1.680 57.614 56.287 -0.587 0.000 0.974 166 K CB -0.503 31.675 32.500 -0.536 0.000 0.857 166 K HN 0.320 nan 8.250 nan 0.000 0.464 167 T N -0.437 113.806 114.554 -0.518 0.000 2.833 167 T HA -0.019 4.331 4.350 0.000 0.000 0.269 167 T C 2.112 176.727 174.700 -0.142 0.000 1.054 167 T CA 1.239 63.195 62.100 -0.239 0.000 1.135 167 T CB -0.372 68.497 68.868 0.002 0.000 0.869 167 T HN 0.207 nan 8.240 nan 0.000 0.466 168 A N 2.178 124.901 122.820 -0.161 0.000 1.883 168 A HA 0.235 4.555 4.320 0.000 0.000 0.217 168 A C 2.852 180.385 177.584 -0.086 0.000 1.186 168 A CA 2.061 54.046 52.037 -0.086 0.000 0.624 168 A CB -1.470 17.482 19.000 -0.080 0.000 0.822 168 A HN 0.768 nan 8.150 nan 0.000 0.444 169 A N -1.300 121.401 122.820 -0.198 0.000 1.972 169 A HA 0.042 4.362 4.320 0.000 0.000 0.219 169 A C 1.885 179.449 177.584 -0.034 0.000 1.169 169 A CA 1.491 53.440 52.037 -0.147 0.000 0.635 169 A CB -0.678 18.183 19.000 -0.232 0.000 0.810 169 A HN 0.423 nan 8.150 nan 0.000 0.446 170 F N 0.263 120.176 119.950 -0.063 0.000 2.075 170 F HA -0.108 4.419 4.527 0.000 0.000 0.297 170 F C 2.863 178.667 175.800 0.006 0.000 1.113 170 F CA 0.478 58.463 58.000 -0.026 0.000 1.218 170 F CB -1.285 37.683 39.000 -0.054 0.000 0.984 170 F HN 0.271 nan 8.300 nan 0.000 0.472 171 A N 0.010 122.955 122.820 0.209 0.000 1.892 171 A HA -0.186 4.134 4.320 0.000 0.000 0.218 171 A C 2.211 179.851 177.584 0.093 0.000 1.188 171 A CA 1.616 53.726 52.037 0.121 0.000 0.631 171 A CB -1.138 17.905 19.000 0.072 0.000 0.822 171 A HN 0.268 nan 8.150 nan 0.000 0.447 172 L N 0.352 121.621 121.223 0.076 0.000 2.046 172 L HA -0.138 4.202 4.340 0.000 0.000 0.208 172 L C 3.001 179.915 176.870 0.074 0.000 1.077 172 L CA 2.654 57.530 54.840 0.061 0.000 0.747 172 L CB -1.388 40.697 42.059 0.044 0.000 0.896 172 L HN 0.699 nan 8.230 nan 0.000 0.432 173 T N -4.744 109.870 114.554 0.100 0.000 2.857 173 T HA -0.156 4.194 4.350 0.000 0.000 0.266 173 T C 1.947 176.703 174.700 0.094 0.000 1.048 173 T CA 0.935 63.096 62.100 0.102 0.000 1.139 173 T CB -0.259 68.691 68.868 0.138 0.000 0.874 173 T HN 0.172 nan 8.240 nan 0.000 0.455 174 M N 0.618 120.280 119.600 0.104 0.000 2.117 174 M HA 0.085 4.566 4.480 0.000 0.000 0.262 174 M C 2.385 178.723 176.300 0.063 0.000 1.065 174 M CA 1.520 56.870 55.300 0.083 0.000 1.114 174 M CB -0.582 32.068 32.600 0.084 0.000 1.361 174 M HN 0.232 nan 8.290 nan 0.000 0.408 175 L N -0.313 120.946 121.223 0.060 0.000 2.012 175 L HA -0.220 4.120 4.340 0.000 0.000 0.210 175 L C 2.610 179.507 176.870 0.044 0.000 1.073 175 L CA 1.755 56.623 54.840 0.047 0.000 0.748 175 L CB -0.780 41.305 42.059 0.043 0.000 0.891 175 L HN 0.418 nan 8.230 nan 0.000 0.431 176 S N -1.157 114.572 115.700 0.048 0.000 2.607 176 S HA 0.005 4.475 4.470 0.000 0.000 0.224 176 S C 1.793 176.417 174.600 0.040 0.000 0.969 176 S CA 0.088 58.313 58.200 0.042 0.000 0.927 176 S CB 0.003 63.229 63.200 0.043 0.000 0.772 176 S HN 0.349 nan 8.310 nan 0.000 0.533 177 R N -0.193 120.333 120.500 0.043 0.000 2.316 177 R HA 0.369 4.709 4.340 0.000 0.000 0.201 177 R C 0.333 176.653 176.300 0.033 0.000 0.888 177 R CA 0.132 56.256 56.100 0.039 0.000 1.041 177 R CB 0.177 30.506 30.300 0.048 0.000 1.115 177 R HN 0.401 nan 8.270 nan 0.000 0.559 178 V N 2.073 122.007 119.914 0.034 0.000 2.785 178 V HA 0.153 4.273 4.120 0.000 0.000 0.300 178 V C -0.896 175.213 176.094 0.025 0.000 1.062 178 V CA -0.351 61.966 62.300 0.029 0.000 1.029 178 V CB 1.733 33.575 31.823 0.031 0.000 1.024 178 V HN 0.043 nan 8.190 nan 0.000 0.477 179 D N 3.795 124.207 120.400 0.020 0.000 2.440 179 D HA 0.525 5.165 4.640 0.000 0.000 0.239 179 D C 0.680 176.990 176.300 0.017 0.000 1.084 179 D CA 0.165 54.176 54.000 0.018 0.000 0.843 179 D CB 1.738 42.548 40.800 0.015 0.000 1.097 179 D HN 0.620 nan 8.370 nan 0.000 0.531 180 A N 2.850 125.681 122.820 0.019 0.000 1.997 180 A HA -0.195 4.125 4.320 0.000 0.000 0.221 180 A C 2.071 179.664 177.584 0.015 0.000 1.172 180 A CA 1.951 53.999 52.037 0.018 0.000 0.645 180 A CB -0.300 18.713 19.000 0.020 0.000 0.813 180 A HN 0.563 nan 8.150 nan 0.000 0.454 181 S N -0.646 115.062 115.700 0.014 0.000 2.368 181 S HA -0.052 4.418 4.470 0.000 0.000 0.225 181 S C 0.845 175.451 174.600 0.010 0.000 1.030 181 S CA 0.948 59.155 58.200 0.012 0.000 0.999 181 S CB -0.579 62.628 63.200 0.011 0.000 0.844 181 S HN 0.339 nan 8.310 nan 0.000 0.459 182 V N 3.905 123.825 119.914 0.010 0.000 2.470 182 V HA 0.161 4.281 4.120 0.000 0.000 0.276 182 V C -2.199 173.900 176.094 0.008 0.000 1.040 182 V CA -1.337 60.968 62.300 0.008 0.000 1.008 182 V CB 0.350 32.178 31.823 0.007 0.000 0.990 182 V HN 0.167 nan 8.190 nan 0.000 0.477 183 P HA 0.231 nan 4.420 nan 0.000 0.254 183 P C -0.224 177.079 177.300 0.005 0.000 1.631 183 P CA 0.078 63.182 63.100 0.007 0.000 0.861 183 P CB 0.087 31.791 31.700 0.006 0.000 1.663 184 K N 0.617 121.020 120.400 0.004 0.000 2.318 184 K HA 0.539 4.859 4.320 0.000 0.000 0.249 184 K C -2.781 173.820 176.600 0.002 0.000 0.942 184 K CA -2.752 53.535 56.287 0.001 0.000 0.808 184 K CB 0.553 33.052 32.500 -0.002 0.000 1.189 184 K HN -0.230 nan 8.250 nan 0.000 0.428 185 P HA 0.060 nan 4.420 nan 0.000 0.264 185 P C -0.680 176.618 177.300 -0.004 0.000 1.193 185 P CA 0.339 63.437 63.100 -0.002 0.000 0.763 185 P CB 0.553 32.246 31.700 -0.012 0.000 0.810 186 Q N 1.389 121.191 119.800 0.004 0.000 2.113 186 Q HA 0.467 4.807 4.340 0.000 0.000 0.225 186 Q C -0.337 175.672 176.000 0.016 0.000 0.786 186 Q CA -0.162 55.644 55.803 0.006 0.000 0.989 186 Q CB 1.063 29.808 28.738 0.012 0.000 1.174 186 Q HN 0.483 nan 8.270 nan 0.000 0.470 187 A N 1.209 124.042 122.820 0.022 0.000 2.517 187 A HA 0.717 5.037 4.320 0.000 0.000 0.297 187 A C -1.463 176.153 177.584 0.053 0.000 1.050 187 A CA -0.467 51.598 52.037 0.047 0.000 0.694 187 A CB 1.251 20.284 19.000 0.054 0.000 1.277 187 A HN 0.180 nan 8.150 nan 0.000 0.400 188 I N 1.276 121.904 120.570 0.097 0.000 2.569 188 I HA 0.474 4.644 4.170 0.000 0.000 0.290 188 I C -0.848 175.416 176.117 0.245 0.000 1.088 188 I CA -0.540 60.834 61.300 0.122 0.000 1.047 188 I CB 2.031 40.050 38.000 0.031 0.000 1.237 188 I HN 0.743 nan 8.210 nan 0.000 0.421 189 C N 8.415 127.806 119.300 0.152 0.000 2.397 189 C HA 0.787 5.247 4.460 0.000 0.000 0.325 189 C C -0.893 174.132 174.990 0.057 0.000 1.201 189 C CA -0.411 58.648 59.018 0.069 0.000 1.377 189 C CB 0.158 27.869 27.740 -0.048 0.000 2.038 189 C HN 0.626 nan 8.230 nan 0.000 0.457 190 L N 4.962 126.208 121.223 0.038 0.000 2.342 190 L HA 1.035 5.375 4.340 0.000 0.000 0.271 190 L C 0.137 176.977 176.870 -0.049 0.000 1.008 190 L CA -0.482 54.371 54.840 0.021 0.000 0.818 190 L CB 1.139 43.254 42.059 0.095 0.000 1.296 190 L HN 0.801 nan 8.230 nan 0.000 0.427 191 A N 1.574 124.378 122.820 -0.025 0.000 2.386 191 A HA 0.924 5.244 4.320 0.000 0.000 0.308 191 A C -2.192 175.378 177.584 -0.024 0.000 1.128 191 A CA -1.643 50.378 52.037 -0.026 0.000 0.789 191 A CB 1.290 20.292 19.000 0.003 0.000 1.325 191 A HN 0.622 nan 8.150 nan 0.000 0.437 192 P HA -0.050 nan 4.420 nan 0.000 0.220 192 P C 0.542 177.827 177.300 -0.024 0.000 1.148 192 P CA 1.832 64.909 63.100 -0.038 0.000 0.803 192 P CB 0.242 31.917 31.700 -0.041 0.000 0.782 193 S N -2.387 113.310 115.700 -0.006 0.000 2.627 193 S HA 0.409 4.879 4.470 0.000 0.000 0.283 193 S C 0.820 175.438 174.600 0.029 0.000 1.127 193 S CA -0.857 57.346 58.200 0.005 0.000 0.863 193 S CB 1.644 64.850 63.200 0.010 0.000 1.121 193 S HN -0.221 nan 8.310 nan 0.000 0.479 194 R N 0.737 121.259 120.500 0.037 0.000 2.093 194 R HA 0.059 4.399 4.340 0.000 0.000 0.224 194 R C 1.848 178.246 176.300 0.163 0.000 1.101 194 R CA 1.350 57.507 56.100 0.094 0.000 0.979 194 R CB -0.227 30.113 30.300 0.066 0.000 0.877 194 R HN 0.888 nan 8.270 nan 0.000 0.441 195 E N 0.936 121.193 120.200 0.095 0.000 2.478 195 E HA -0.123 4.227 4.350 0.000 0.000 0.198 195 E C 1.510 178.147 176.600 0.062 0.000 1.046 195 E CA 0.748 57.192 56.400 0.074 0.000 0.870 195 E CB 0.042 29.768 29.700 0.043 0.000 0.818 195 E HN 0.362 nan 8.360 nan 0.000 0.527 196 L N 0.346 121.611 121.223 0.069 0.000 2.269 196 L HA 0.177 4.517 4.340 0.000 0.000 0.200 196 L C 2.632 179.556 176.870 0.090 0.000 1.069 196 L CA 0.696 55.571 54.840 0.059 0.000 0.804 196 L CB -0.237 41.846 42.059 0.039 0.000 0.987 196 L HN 0.146 nan 8.230 nan 0.000 0.468 197 A N 0.465 123.365 122.820 0.133 0.000 1.908 197 A HA -0.275 4.045 4.320 0.000 0.000 0.218 197 A C 2.272 180.013 177.584 0.261 0.000 1.181 197 A CA 2.033 54.187 52.037 0.196 0.000 0.627 197 A CB -0.509 18.616 19.000 0.210 0.000 0.818 197 A HN 0.290 nan 8.150 nan 0.000 0.445 198 R N 0.024 120.696 120.500 0.286 0.000 2.152 198 R HA -0.109 4.231 4.340 0.000 0.000 0.232 198 R C 2.122 178.386 176.300 -0.059 0.000 1.117 198 R CA 1.962 58.041 56.100 -0.034 0.000 0.981 198 R CB -0.687 29.543 30.300 -0.117 0.000 0.870 198 R HN 0.702 nan 8.270 nan 0.000 0.451 199 Q N -0.331 119.476 119.800 0.012 0.000 2.046 199 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 199 Q C 2.104 178.113 176.000 0.015 0.000 0.975 199 Q CA 1.896 57.701 55.803 0.003 0.000 0.836 199 Q CB -0.094 28.655 28.738 0.019 0.000 0.896 199 Q HN 0.409 nan 8.270 nan 0.000 0.428 200 I N 0.216 120.816 120.570 0.051 0.000 2.226 200 I HA -0.299 3.871 4.170 0.000 0.000 0.245 200 I C 2.434 178.579 176.117 0.046 0.000 1.100 200 I CA 0.573 61.914 61.300 0.069 0.000 1.374 200 I CB -0.239 37.814 38.000 0.088 0.000 1.057 200 I HN 0.304 nan 8.210 nan 0.000 0.413 201 M N 1.609 121.232 119.600 0.037 0.000 2.255 201 M HA -0.306 4.174 4.480 0.000 0.000 0.260 201 M C 1.745 178.021 176.300 -0.041 0.000 1.069 201 M CA 2.087 57.383 55.300 -0.006 0.000 1.089 201 M CB -0.770 31.750 32.600 -0.133 0.000 1.269 201 M HN 0.095 nan 8.290 nan 0.000 0.434 202 D N -0.547 119.807 120.400 -0.076 0.000 2.170 202 D HA -0.185 4.455 4.640 0.000 0.000 0.193 202 D C 2.147 178.421 176.300 -0.043 0.000 1.004 202 D CA 1.854 55.812 54.000 -0.072 0.000 0.860 202 D CB -0.698 40.058 40.800 -0.074 0.000 0.931 202 D HN 0.324 nan 8.370 nan 0.000 0.448 203 V N 0.293 120.195 119.914 -0.020 0.000 2.237 203 V HA -0.231 3.889 4.120 0.000 0.000 0.245 203 V C 2.638 178.728 176.094 -0.006 0.000 1.046 203 V CA 1.214 63.509 62.300 -0.009 0.000 1.007 203 V CB -0.445 31.384 31.823 0.011 0.000 0.638 203 V HN 0.061 nan 8.190 nan 0.000 0.445 204 V N -0.420 119.501 119.914 0.012 0.000 2.231 204 V HA -0.345 3.775 4.120 0.000 0.000 0.248 204 V C 2.560 178.647 176.094 -0.012 0.000 1.054 204 V CA 2.855 65.165 62.300 0.017 0.000 1.015 204 V CB -1.135 30.709 31.823 0.035 0.000 0.638 204 V HN 0.605 nan 8.190 nan 0.000 0.444 205 T N -0.863 113.675 114.554 -0.027 0.000 2.720 205 T HA -0.233 4.117 4.350 0.000 0.000 0.268 205 T C 1.933 176.584 174.700 -0.081 0.000 1.037 205 T CA 1.854 63.923 62.100 -0.051 0.000 1.144 205 T CB -0.250 68.582 68.868 -0.059 0.000 0.864 205 T HN 0.539 nan 8.240 nan 0.000 0.444 206 E N 1.062 121.217 120.200 -0.075 0.000 2.204 206 E HA -0.100 4.250 4.350 0.000 0.000 0.195 206 E C 1.989 178.525 176.600 -0.106 0.000 0.990 206 E CA 1.046 57.389 56.400 -0.095 0.000 0.821 206 E CB -0.184 29.477 29.700 -0.065 0.000 0.750 206 E HN 0.737 nan 8.360 nan 0.000 0.477 207 M N -3.550 116.011 119.600 -0.066 0.000 2.491 207 M HA 0.358 4.838 4.480 0.000 0.000 0.259 207 M C 1.809 178.083 176.300 -0.044 0.000 1.163 207 M CA 0.920 56.192 55.300 -0.047 0.000 1.109 207 M CB 0.422 33.016 32.600 -0.010 0.000 1.353 207 M HN -0.011 nan 8.290 nan 0.000 0.500 208 G N 1.430 110.203 108.800 -0.045 0.000 2.882 208 G HA2 -0.056 3.904 3.960 0.000 0.000 0.206 208 G HA3 -0.056 3.904 3.960 0.000 0.000 0.206 208 G C 1.384 176.229 174.900 -0.091 0.000 1.155 208 G CA 0.178 45.256 45.100 -0.037 0.000 0.800 208 G HN 0.534 nan 8.290 nan 0.000 0.524 209 K N -0.254 120.024 120.400 -0.203 0.000 2.032 209 K HA -0.140 4.181 4.320 0.000 0.000 0.209 209 K C 0.921 177.287 176.600 -0.391 0.000 1.048 209 K CA 1.048 57.097 56.287 -0.397 0.000 0.927 209 K CB -0.157 31.921 32.500 -0.704 0.000 0.712 209 K HN 0.432 nan 8.250 nan 0.000 0.441 210 Y N 0.438 120.742 120.300 0.006 0.000 2.495 210 Y HA 0.123 4.673 4.550 0.000 0.000 0.293 210 Y C 0.900 176.805 175.900 0.008 0.000 1.186 210 Y CA 0.009 58.112 58.100 0.006 0.000 1.266 210 Y CB 0.044 38.507 38.460 0.005 0.000 1.101 210 Y HN -0.027 nan 8.280 nan 0.000 0.517 211 T N -1.106 113.499 114.554 0.084 0.000 2.889 211 T HA 0.231 4.581 4.350 0.000 0.000 0.278 211 T C 0.729 175.454 174.700 0.041 0.000 0.995 211 T CA -0.396 61.741 62.100 0.062 0.000 0.966 211 T CB 1.531 70.425 68.868 0.042 0.000 1.237 211 T HN 0.114 nan 8.240 nan 0.000 0.591 212 E N 0.199 120.420 120.200 0.035 0.000 2.444 212 E HA 0.263 4.613 4.350 0.000 0.000 0.191 212 E C -0.348 176.264 176.600 0.019 0.000 1.041 212 E CA -0.073 56.343 56.400 0.027 0.000 0.883 212 E CB -0.071 29.645 29.700 0.026 0.000 1.024 212 E HN 0.393 nan 8.360 nan 0.000 0.470 213 V N 2.376 122.301 119.914 0.018 0.000 2.427 213 V HA 0.133 4.253 4.120 0.000 0.000 0.268 213 V C 0.598 176.699 176.094 0.011 0.000 1.046 213 V CA -0.322 61.987 62.300 0.016 0.000 0.970 213 V CB 0.874 32.708 31.823 0.019 0.000 1.001 213 V HN 0.065 nan 8.190 nan 0.000 0.476 214 K N 2.850 123.258 120.400 0.013 0.000 2.098 214 K HA 0.575 4.895 4.320 0.000 0.000 0.257 214 K C 0.144 176.755 176.600 0.020 0.000 0.999 214 K CA -0.111 56.184 56.287 0.013 0.000 0.924 214 K CB 1.771 34.280 32.500 0.014 0.000 1.028 214 K HN 0.849 nan 8.250 nan 0.000 0.466 215 T N -0.884 113.684 114.554 0.024 0.000 3.237 215 T HA 0.597 4.947 4.350 0.000 0.000 0.319 215 T C -1.068 173.667 174.700 0.059 0.000 1.037 215 T CA -0.732 61.391 62.100 0.038 0.000 1.048 215 T CB 1.109 69.998 68.868 0.036 0.000 1.081 215 T HN 0.534 nan 8.240 nan 0.000 0.455 216 A N 3.765 126.631 122.820 0.075 0.000 2.248 216 A HA 1.011 5.331 4.320 0.000 0.000 0.316 216 A C -0.796 176.904 177.584 0.192 0.000 1.101 216 A CA -0.839 51.262 52.037 0.106 0.000 0.875 216 A CB 0.928 19.968 19.000 0.066 0.000 1.207 216 A HN 1.316 nan 8.150 nan 0.000 0.504 229 I N 2.585 123.155 120.570 -0.001 0.000 2.342 229 I HA 0.128 4.298 4.170 0.000 0.000 0.291 229 I C 0.076 176.196 176.117 0.004 0.000 1.010 229 I CA -0.050 61.252 61.300 0.003 0.000 1.308 229 I CB 0.963 38.965 38.000 0.003 0.000 1.400 229 I HN 0.720 nan 8.210 nan 0.000 0.488 230 D N 4.180 124.585 120.400 0.008 0.000 2.538 230 D HA 0.276 4.916 4.640 0.000 0.000 0.231 230 D C 0.082 176.389 176.300 0.011 0.000 1.229 230 D CA -0.314 53.690 54.000 0.007 0.000 0.828 230 D CB 0.517 41.321 40.800 0.007 0.000 1.035 230 D HN 0.374 nan 8.370 nan 0.000 0.495 231 A N 0.140 122.969 122.820 0.014 0.000 2.303 231 A HA 0.450 4.770 4.320 0.000 0.000 0.317 231 A C 0.880 178.474 177.584 0.018 0.000 1.149 231 A CA -0.484 51.564 52.037 0.018 0.000 0.822 231 A CB 1.183 20.198 19.000 0.025 0.000 1.131 231 A HN 0.019 nan 8.150 nan 0.000 0.493 232 Q N 0.685 120.497 119.800 0.020 0.000 2.096 232 Q HA 0.158 4.498 4.340 0.000 0.000 0.197 232 Q C -0.047 175.968 176.000 0.025 0.000 0.964 232 Q CA 1.178 56.993 55.803 0.020 0.000 0.838 232 Q CB -0.026 28.725 28.738 0.021 0.000 0.906 232 Q HN 0.765 nan 8.270 nan 0.000 0.444 233 I N 1.059 121.648 120.570 0.031 0.000 2.336 233 I HA 0.242 4.412 4.170 0.000 0.000 0.292 233 I C -0.849 175.295 176.117 0.045 0.000 0.991 233 I CA -0.804 60.520 61.300 0.040 0.000 1.227 233 I CB 1.539 39.566 38.000 0.045 0.000 1.366 233 I HN -0.175 nan 8.210 nan 0.000 0.466 234 V N 7.733 127.675 119.914 0.046 0.000 2.409 234 V HA 0.484 4.604 4.120 0.000 0.000 0.291 234 V C -0.045 176.086 176.094 0.062 0.000 1.020 234 V CA -0.426 61.903 62.300 0.048 0.000 0.848 234 V CB 2.101 33.938 31.823 0.024 0.000 0.990 234 V HN 0.502 nan 8.190 nan 0.000 0.430 235 I N 3.795 124.415 120.570 0.083 0.000 2.465 235 I HA 0.872 5.042 4.170 0.000 0.000 0.291 235 I C 0.605 176.763 176.117 0.068 0.000 1.014 235 I CA -0.043 61.316 61.300 0.099 0.000 1.093 235 I CB 2.079 40.170 38.000 0.152 0.000 1.267 235 I HN 0.829 nan 8.210 nan 0.000 0.431 236 G N 3.482 112.295 108.800 0.022 0.000 2.435 236 G HA2 0.320 4.280 3.960 0.000 0.000 0.228 236 G HA3 0.320 4.280 3.960 0.000 0.000 0.228 236 G C -0.939 173.929 174.900 -0.053 0.000 1.198 236 G CA -0.110 44.937 45.100 -0.089 0.000 0.948 236 G HN 0.539 nan 8.290 nan 0.000 0.487 237 T N -0.994 113.506 114.554 -0.090 0.000 2.945 237 T HA 0.662 5.012 4.350 0.000 0.000 0.286 237 T C -1.865 172.824 174.700 -0.018 0.000 1.025 237 T CA -1.348 60.725 62.100 -0.046 0.000 1.039 237 T CB 2.505 71.336 68.868 -0.061 0.000 1.068 237 T HN 0.143 nan 8.240 nan 0.000 0.497 238 P HA 0.002 nan 4.420 nan 0.000 0.216 238 P C 1.836 179.143 177.300 0.012 0.000 1.150 238 P CA 1.307 64.428 63.100 0.036 0.000 0.837 238 P CB -0.374 31.344 31.700 0.030 0.000 0.786 239 G N -1.285 107.509 108.800 -0.011 0.000 2.442 239 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 239 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 239 G C 1.369 176.253 174.900 -0.027 0.000 1.141 239 G CA 1.515 46.604 45.100 -0.018 0.000 0.763 239 G HN 0.224 nan 8.290 nan 0.000 0.554 240 T N -0.023 114.504 114.554 -0.046 0.000 3.010 240 T HA 0.070 4.420 4.350 0.000 0.000 0.252 240 T C 2.499 177.169 174.700 -0.049 0.000 1.047 240 T CA 0.499 62.564 62.100 -0.060 0.000 1.140 240 T CB 0.028 68.834 68.868 -0.105 0.000 0.885 240 T HN 0.022 nan 8.240 nan 0.000 0.464 241 V N 2.090 121.979 119.914 -0.041 0.000 2.332 241 V HA -0.226 3.894 4.120 0.000 0.000 0.248 241 V C 2.513 178.593 176.094 -0.023 0.000 1.055 241 V CA 1.968 64.251 62.300 -0.029 0.000 1.038 241 V CB -0.558 31.264 31.823 -0.003 0.000 0.651 241 V HN 0.410 nan 8.190 nan 0.000 0.450 242 M N 0.533 120.127 119.600 -0.010 0.000 2.086 242 M HA -0.173 4.307 4.480 0.000 0.000 0.261 242 M C 1.616 177.909 176.300 -0.013 0.000 1.067 242 M CA 2.080 57.376 55.300 -0.007 0.000 1.116 242 M CB -0.807 31.799 32.600 0.009 0.000 1.348 242 M HN 0.327 nan 8.290 nan 0.000 0.407 243 D N 0.068 120.458 120.400 -0.017 0.000 2.127 243 D HA -0.219 4.421 4.640 0.000 0.000 0.190 243 D C 1.983 178.271 176.300 -0.020 0.000 1.000 243 D CA 2.037 56.026 54.000 -0.018 0.000 0.839 243 D CB -0.479 40.306 40.800 -0.025 0.000 0.955 243 D HN 0.417 nan 8.370 nan 0.000 0.446 244 L N -0.386 120.822 121.223 -0.026 0.000 2.129 244 L HA -0.200 4.140 4.340 0.000 0.000 0.212 244 L C 2.411 179.268 176.870 -0.023 0.000 1.087 244 L CA 0.919 55.744 54.840 -0.025 0.000 0.757 244 L CB -0.355 41.686 42.059 -0.030 0.000 0.896 244 L HN 0.181 nan 8.230 nan 0.000 0.434 245 M N -1.115 118.470 119.600 -0.024 0.000 2.248 245 M HA -0.122 4.359 4.480 0.000 0.000 0.265 245 M C 2.271 178.560 176.300 -0.018 0.000 1.079 245 M CA 1.269 56.554 55.300 -0.025 0.000 1.150 245 M CB -0.213 32.367 32.600 -0.034 0.000 1.366 245 M HN 0.057 nan 8.290 nan 0.000 0.433 246 K N 0.682 121.074 120.400 -0.013 0.000 2.044 246 K HA -0.166 4.154 4.320 0.000 0.000 0.210 246 K C 1.733 178.328 176.600 -0.009 0.000 1.049 246 K CA 1.541 57.823 56.287 -0.008 0.000 0.927 246 K CB -0.178 32.319 32.500 -0.006 0.000 0.713 246 K HN 0.305 nan 8.250 nan 0.000 0.443 247 R N 0.566 121.059 120.500 -0.011 0.000 2.346 247 R HA 0.059 4.400 4.340 0.000 0.000 0.199 247 R C 0.046 176.340 176.300 -0.010 0.000 1.015 247 R CA 0.168 56.262 56.100 -0.010 0.000 1.058 247 R CB -0.108 30.186 30.300 -0.011 0.000 0.921 247 R HN 0.207 nan 8.270 nan 0.000 0.475 248 R N -0.606 119.887 120.500 -0.012 0.000 3.741 248 R HA -0.290 4.050 4.340 0.000 0.000 0.292 248 R C 0.646 176.939 176.300 -0.012 0.000 1.176 248 R CA 0.863 56.956 56.100 -0.012 0.000 0.794 248 R CB -1.694 28.600 30.300 -0.010 0.000 1.213 248 R HN 0.422 nan 8.270 nan 0.000 0.494 249 Q N 0.490 120.282 119.800 -0.013 0.000 2.451 249 Q HA 0.108 4.449 4.340 0.000 0.000 0.206 249 Q C 0.242 176.234 176.000 -0.013 0.000 0.947 249 Q CA 0.663 56.459 55.803 -0.011 0.000 0.937 249 Q CB 0.344 29.075 28.738 -0.012 0.000 1.025 249 Q HN 0.499 nan 8.270 nan 0.000 0.511 250 L N -2.721 118.492 121.223 -0.017 0.000 2.562 250 L HA 0.573 4.914 4.340 0.000 0.000 0.266 250 L C -1.330 175.525 176.870 -0.025 0.000 0.949 250 L CA -1.266 53.562 54.840 -0.019 0.000 0.879 250 L CB 1.872 43.919 42.059 -0.021 0.000 1.278 250 L HN -0.240 nan 8.230 nan 0.000 0.404 251 D N 2.095 122.482 120.400 -0.022 0.000 2.419 251 D HA 0.412 5.052 4.640 0.000 0.000 0.236 251 D C 0.799 177.077 176.300 -0.036 0.000 1.165 251 D CA 1.061 55.046 54.000 -0.025 0.000 0.882 251 D CB 1.601 42.389 40.800 -0.019 0.000 1.201 251 D HN 0.802 nan 8.370 nan 0.000 0.443 252 A N 1.717 124.511 122.820 -0.044 0.000 2.259 252 A HA 0.010 4.330 4.320 0.000 0.000 0.213 252 A C 1.841 179.394 177.584 -0.051 0.000 1.209 252 A CA -0.034 51.966 52.037 -0.062 0.000 0.910 252 A CB -0.077 18.874 19.000 -0.081 0.000 0.946 252 A HN 0.625 nan 8.150 nan 0.000 0.497 253 R N 0.424 120.903 120.500 -0.036 0.000 2.133 253 R HA -0.155 4.185 4.340 0.000 0.000 0.247 253 R C 0.246 176.532 176.300 -0.024 0.000 1.151 253 R CA 1.928 58.011 56.100 -0.028 0.000 0.971 253 R CB -0.683 29.605 30.300 -0.019 0.000 0.866 253 R HN 0.315 nan 8.270 nan 0.000 0.447 254 D N 0.608 120.995 120.400 -0.022 0.000 2.325 254 D HA 0.149 4.789 4.640 0.000 0.000 0.225 254 D C -0.008 176.282 176.300 -0.017 0.000 1.096 254 D CA 0.105 54.096 54.000 -0.015 0.000 0.844 254 D CB 0.177 40.972 40.800 -0.009 0.000 0.925 254 D HN 0.229 nan 8.370 nan 0.000 0.513 255 I N 1.220 121.772 120.570 -0.031 0.000 2.471 255 I HA -0.014 4.156 4.170 0.000 0.000 0.286 255 I C 1.441 177.545 176.117 -0.022 0.000 1.079 255 I CA 0.372 61.651 61.300 -0.035 0.000 1.398 255 I CB 0.978 38.933 38.000 -0.075 0.000 1.403 255 I HN -0.296 nan 8.210 nan 0.000 0.530 256 K N 4.437 124.838 120.400 0.002 0.000 2.425 256 K HA 0.293 4.613 4.320 0.000 0.000 0.201 256 K C -0.771 175.852 176.600 0.039 0.000 1.128 256 K CA 0.203 56.499 56.287 0.016 0.000 1.000 256 K CB 0.998 33.509 32.500 0.018 0.000 0.961 256 K HN 0.377 nan 8.250 nan 0.000 0.555 257 V N 0.802 120.754 119.914 0.063 0.000 2.925 257 V HA 0.426 4.547 4.120 0.000 0.000 0.311 257 V C -1.508 174.698 176.094 0.186 0.000 1.104 257 V CA -1.038 61.324 62.300 0.103 0.000 0.954 257 V CB 2.179 34.062 31.823 0.100 0.000 1.022 257 V HN -0.048 nan 8.190 nan 0.000 0.427 258 F N 3.488 123.426 119.950 -0.021 0.000 2.577 258 F HA 0.754 5.282 4.527 0.001 0.000 0.344 258 F C -0.728 175.087 175.800 0.025 0.000 1.145 258 F CA -1.416 56.575 58.000 -0.016 0.000 0.996 258 F CB 1.547 40.507 39.000 -0.066 0.000 1.248 258 F HN 0.287 nan 8.300 nan 0.000 0.447 259 V N 7.190 127.111 119.914 0.011 0.000 2.394 259 V HA 0.448 4.568 4.120 0.000 0.000 0.282 259 V C -0.737 175.157 176.094 -0.333 0.000 1.031 259 V CA -0.700 61.483 62.300 -0.196 0.000 0.881 259 V CB 1.536 33.161 31.823 -0.329 0.000 0.982 259 V HN 0.594 nan 8.190 nan 0.000 0.451 260 L N 4.647 125.720 121.223 -0.250 0.000 2.356 260 L HA 0.721 5.061 4.340 0.000 0.000 0.277 260 L C -0.782 176.025 176.870 -0.104 0.000 0.996 260 L CA 0.093 54.792 54.840 -0.234 0.000 0.822 260 L CB 1.713 43.572 42.059 -0.334 0.000 1.256 260 L HN 0.636 nan 8.230 nan 0.000 0.413 261 D N 2.865 123.200 120.400 -0.109 0.000 2.228 261 D HA 0.348 4.988 4.640 0.000 0.000 0.247 261 D C -0.569 175.747 176.300 0.026 0.000 0.995 261 D CA 0.279 54.296 54.000 0.029 0.000 0.903 261 D CB 1.229 42.039 40.800 0.017 0.000 1.205 261 D HN 0.654 nan 8.370 nan 0.000 0.459 262 E N 0.974 121.225 120.200 0.083 0.000 2.228 262 E HA -0.285 4.065 4.350 0.000 0.000 0.213 262 E C 0.660 177.215 176.600 -0.074 0.000 1.282 262 E CA 0.329 56.732 56.400 0.004 0.000 0.707 262 E CB -1.225 28.471 29.700 -0.006 0.000 1.150 262 E HN 0.493 nan 8.360 nan 0.000 0.362 263 A N 1.850 124.612 122.820 -0.096 0.000 1.903 263 A HA -0.333 3.987 4.320 0.000 0.000 0.219 263 A C 1.909 179.371 177.584 -0.203 0.000 1.191 263 A CA 2.295 54.235 52.037 -0.162 0.000 0.638 263 A CB -0.360 18.564 19.000 -0.127 0.000 0.823 263 A HN 0.612 nan 8.150 nan 0.000 0.451 264 D N 0.105 120.369 120.400 -0.226 0.000 2.133 264 D HA -0.230 4.410 4.640 0.000 0.000 0.195 264 D C 1.448 177.657 176.300 -0.151 0.000 0.997 264 D CA 1.950 55.829 54.000 -0.201 0.000 0.840 264 D CB -1.200 39.476 40.800 -0.207 0.000 0.947 264 D HN 0.735 nan 8.370 nan 0.000 0.452 265 N N -0.530 118.094 118.700 -0.126 0.000 2.250 265 N HA -0.004 4.736 4.740 0.000 0.000 0.181 265 N C 1.997 177.440 175.510 -0.112 0.000 1.017 265 N CA 0.434 53.425 53.050 -0.099 0.000 0.866 265 N CB -0.089 38.357 38.487 -0.069 0.000 0.985 265 N HN 0.021 nan 8.380 nan 0.000 0.429 266 M N 1.087 120.606 119.600 -0.135 0.000 2.106 266 M HA -0.139 4.341 4.480 0.000 0.000 0.259 266 M C 1.830 178.015 176.300 -0.191 0.000 1.068 266 M CA 1.354 56.560 55.300 -0.157 0.000 1.100 266 M CB -0.802 31.680 32.600 -0.197 0.000 1.351 266 M HN 0.242 nan 8.290 nan 0.000 0.404 267 L N -0.305 120.779 121.223 -0.233 0.000 2.549 267 L HA -0.177 4.163 4.340 0.000 0.000 0.229 267 L C 1.135 177.906 176.870 -0.166 0.000 1.158 267 L CA 0.422 55.106 54.840 -0.259 0.000 0.842 267 L CB -0.751 41.132 42.059 -0.294 0.000 0.952 267 L HN 0.236 nan 8.230 nan 0.000 0.452 268 D N -0.436 119.888 120.400 -0.128 0.000 2.305 268 D HA -0.003 4.637 4.640 0.000 0.000 0.206 268 D C 1.660 177.914 176.300 -0.076 0.000 0.974 268 D CA 0.454 54.400 54.000 -0.090 0.000 0.871 268 D CB -0.020 40.735 40.800 -0.075 0.000 0.947 268 D HN 0.375 nan 8.370 nan 0.000 0.516 273 G N 0.289 109.001 108.800 -0.147 0.000 2.442 273 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 273 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 273 G C 0.867 175.803 174.900 0.060 0.000 1.141 273 G CA 1.560 46.532 45.100 -0.215 0.000 0.763 273 G HN 0.304 nan 8.290 nan 0.000 0.554 274 D N 0.040 120.467 120.400 0.045 0.000 2.097 274 D HA -0.060 4.580 4.640 0.000 0.000 0.197 274 D C 2.658 179.030 176.300 0.120 0.000 0.984 274 D CA 0.628 54.694 54.000 0.111 0.000 0.826 274 D CB -0.217 40.625 40.800 0.069 0.000 0.973 274 D HN 0.202 nan 8.370 nan 0.000 0.460 275 Q N 0.211 120.058 119.800 0.079 0.000 2.135 275 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 275 Q C 2.243 178.326 176.000 0.138 0.000 0.981 275 Q CA 0.919 56.772 55.803 0.085 0.000 0.856 275 Q CB -0.254 28.514 28.738 0.050 0.000 0.902 275 Q HN 0.147 nan 8.270 nan 0.000 0.425 276 S N -0.196 115.602 115.700 0.163 0.000 2.345 276 S HA -0.075 4.395 4.470 0.000 0.000 0.220 276 S C 1.907 176.728 174.600 0.369 0.000 1.031 276 S CA 0.728 59.087 58.200 0.265 0.000 0.996 276 S CB 0.004 63.291 63.200 0.145 0.000 0.882 276 S HN 0.248 nan 8.310 nan 0.000 0.445 277 M N 1.192 120.983 119.600 0.319 0.000 2.082 277 M HA -0.113 4.367 4.480 0.000 0.000 0.258 277 M C 2.148 178.500 176.300 0.087 0.000 1.069 277 M CA 1.495 56.913 55.300 0.196 0.000 1.102 277 M CB -1.292 31.447 32.600 0.231 0.000 1.336 277 M HN 0.295 nan 8.290 nan 0.000 0.404 278 R N 0.230 120.841 120.500 0.184 0.000 2.080 278 R HA -0.158 4.182 4.340 0.000 0.000 0.236 278 R C 2.162 178.526 176.300 0.106 0.000 1.137 278 R CA 1.814 58.021 56.100 0.178 0.000 0.943 278 R CB -0.382 29.999 30.300 0.134 0.000 0.846 278 R HN 0.336 nan 8.270 nan 0.000 0.431 279 I N 1.111 121.735 120.570 0.091 0.000 2.248 279 I HA -0.330 3.841 4.170 0.000 0.000 0.248 279 I C 2.687 178.734 176.117 -0.118 0.000 1.107 279 I CA 1.294 62.589 61.300 -0.008 0.000 1.373 279 I CB -0.390 37.621 38.000 0.019 0.000 1.055 279 I HN 0.239 nan 8.210 nan 0.000 0.418 280 K N 0.477 120.879 120.400 0.004 0.000 2.097 280 K HA -0.193 4.127 4.320 0.000 0.000 0.205 280 K C 1.970 178.469 176.600 -0.168 0.000 1.050 280 K CA 1.500 57.747 56.287 -0.067 0.000 0.938 280 K CB -0.204 32.361 32.500 0.109 0.000 0.718 280 K HN 0.435 nan 8.250 nan 0.000 0.442 281 H N 0.157 119.240 119.070 0.022 0.000 2.546 281 H HA -0.008 4.548 4.556 0.000 0.000 0.277 281 H C 1.968 177.278 175.328 -0.030 0.000 1.004 281 H CA 0.509 56.556 56.048 -0.003 0.000 1.231 281 H CB 0.184 29.957 29.762 0.018 0.000 1.382 281 H HN 0.142 nan 8.280 nan 0.000 0.580 282 L N 0.140 121.383 121.223 0.033 0.000 2.209 282 L HA 0.035 4.375 4.340 0.000 0.000 0.207 282 L C 0.938 177.771 176.870 -0.062 0.000 1.094 282 L CA 0.258 55.088 54.840 -0.016 0.000 0.790 282 L CB 0.125 42.162 42.059 -0.038 0.000 0.932 282 L HN 0.036 nan 8.230 nan 0.000 0.447 283 L N -0.310 120.839 121.223 -0.124 0.000 2.474 283 L HA 0.105 4.445 4.340 0.000 0.000 0.259 283 L C -1.845 174.981 176.870 -0.073 0.000 1.232 283 L CA -1.606 53.151 54.840 -0.138 0.000 0.821 283 L CB -0.495 41.422 42.059 -0.236 0.000 1.108 283 L HN -0.088 nan 8.230 nan 0.000 0.495 284 P HA 0.196 nan 4.420 nan 0.000 0.302 284 P C 0.116 177.401 177.300 -0.026 0.000 1.307 284 P CA -0.644 62.435 63.100 -0.034 0.000 0.754 284 P CB 0.520 32.202 31.700 -0.030 0.000 1.298 285 R N 0.545 121.036 120.500 -0.016 0.000 2.115 285 R HA -0.019 4.321 4.340 0.000 0.000 0.226 285 R C 1.161 177.453 176.300 -0.014 0.000 1.100 285 R CA 1.305 57.398 56.100 -0.011 0.000 0.980 285 R CB -0.343 29.953 30.300 -0.007 0.000 0.875 285 R HN 0.536 nan 8.270 nan 0.000 0.445 286 N N -0.581 118.111 118.700 -0.014 0.000 2.251 286 N HA 0.002 4.742 4.740 0.000 0.000 0.217 286 N C -0.844 174.660 175.510 -0.011 0.000 1.124 286 N CA -0.126 52.917 53.050 -0.011 0.000 0.843 286 N CB 0.746 39.230 38.487 -0.006 0.000 1.024 286 N HN -0.119 nan 8.380 nan 0.000 0.501 287 T N 1.539 116.083 114.554 -0.018 0.000 2.769 287 T HA -0.036 4.314 4.350 0.000 0.000 0.293 287 T C 0.270 174.970 174.700 -0.001 0.000 0.931 287 T CA -0.052 62.043 62.100 -0.009 0.000 1.139 287 T CB 1.212 70.064 68.868 -0.026 0.000 0.881 287 T HN 0.241 nan 8.240 nan 0.000 0.532 288 Q N 3.539 123.350 119.800 0.017 0.000 2.247 288 Q HA 0.141 4.482 4.340 0.000 0.000 0.288 288 Q C -0.768 175.247 176.000 0.025 0.000 1.079 288 Q CA 0.259 56.074 55.803 0.020 0.000 0.932 288 Q CB 0.154 28.916 28.738 0.040 0.000 1.133 288 Q HN 0.622 nan 8.270 nan 0.000 0.377 289 I N 4.484 125.037 120.570 -0.028 0.000 2.362 289 I HA 0.331 4.501 4.170 0.000 0.000 0.289 289 I C -0.740 175.344 176.117 -0.054 0.000 0.994 289 I CA -0.834 60.404 61.300 -0.104 0.000 1.158 289 I CB 1.792 39.608 38.000 -0.307 0.000 1.315 289 I HN 0.307 nan 8.210 nan 0.000 0.451 290 V N 7.249 127.166 119.914 0.005 0.000 2.604 290 V HA 0.548 4.668 4.120 0.000 0.000 0.305 290 V C -0.497 175.716 176.094 0.197 0.000 1.043 290 V CA -0.623 61.751 62.300 0.124 0.000 0.888 290 V CB 2.364 34.330 31.823 0.239 0.000 0.995 290 V HN 0.529 nan 8.190 nan 0.000 0.429 291 L N 4.413 125.737 121.223 0.169 0.000 2.409 291 L HA 0.806 5.146 4.340 0.000 0.000 0.262 291 L C -1.864 175.036 176.870 0.051 0.000 0.992 291 L CA -0.238 54.721 54.840 0.199 0.000 0.817 291 L CB 2.323 44.529 42.059 0.246 0.000 1.350 291 L HN 0.548 nan 8.230 nan 0.000 0.411 292 F N 2.001 122.074 119.950 0.204 0.000 2.591 292 F HA 0.684 5.211 4.527 0.000 0.000 0.309 292 F C -0.262 175.570 175.800 0.054 0.000 1.098 292 F CA -0.402 57.728 58.000 0.218 0.000 0.937 292 F CB 2.532 41.711 39.000 0.300 0.000 1.250 292 F HN 0.379 nan 8.300 nan 0.000 0.447 293 S N 0.706 116.485 115.700 0.132 0.000 2.533 293 S HA 0.660 5.131 4.470 0.000 0.000 0.271 293 S C 0.207 174.730 174.600 -0.128 0.000 1.143 293 S CA 0.092 58.147 58.200 -0.242 0.000 0.891 293 S CB 1.595 64.220 63.200 -0.958 0.000 1.105 293 S HN 0.844 nan 8.310 nan 0.000 0.468 294 A N 2.489 125.256 122.820 -0.087 0.000 1.930 294 A HA 0.217 4.537 4.320 0.000 0.000 0.217 294 A C 1.224 178.792 177.584 -0.026 0.000 1.175 294 A CA 1.829 53.863 52.037 -0.004 0.000 0.627 294 A CB -0.761 18.236 19.000 -0.006 0.000 0.815 294 A HN 1.151 nan 8.150 nan 0.000 0.443 295 T N -4.935 109.507 114.554 -0.187 0.000 2.916 295 T HA 0.734 5.084 4.350 0.000 0.000 0.292 295 T C -0.426 174.060 174.700 -0.358 0.000 1.064 295 T CA -0.749 61.277 62.100 -0.124 0.000 1.011 295 T CB 1.584 70.408 68.868 -0.074 0.000 1.152 295 T HN 0.097 nan 8.240 nan 0.000 0.510 296 F N 0.072 120.035 119.950 0.022 0.000 3.338 296 F HA 0.713 5.240 4.527 0.000 0.000 0.332 296 F C 0.600 176.411 175.800 0.019 0.000 1.290 296 F CA 0.055 58.068 58.000 0.021 0.000 1.000 296 F CB 0.600 39.613 39.000 0.022 0.000 1.576 296 F HN 1.262 nan 8.300 nan 0.000 0.514 297 S N 0.495 116.377 115.700 0.303 0.000 3.662 297 S HA -0.086 4.384 4.470 0.000 0.000 0.787 297 S C -0.095 174.574 174.600 0.116 0.000 1.315 297 S CA 0.475 58.770 58.200 0.157 0.000 1.186 297 S CB -1.246 62.020 63.200 0.110 0.000 0.500 297 S HN 1.484 nan 8.310 nan 0.000 0.528 298 E N 0.599 120.848 120.200 0.082 0.000 3.229 298 E HA -0.352 3.998 4.350 0.000 0.000 0.354 298 E C 0.841 177.487 176.600 0.077 0.000 1.487 298 E CA 2.012 58.448 56.400 0.060 0.000 1.617 298 E CB -1.276 28.445 29.700 0.036 0.000 1.768 298 E HN 0.900 nan 8.360 nan 0.000 0.497 299 R N -0.304 120.229 120.500 0.055 0.000 2.075 299 R HA 0.066 4.406 4.340 0.000 0.000 0.232 299 R C 2.264 178.629 176.300 0.109 0.000 1.126 299 R CA 1.684 57.821 56.100 0.061 0.000 0.963 299 R CB -0.619 29.685 30.300 0.007 0.000 0.858 299 R HN 0.345 nan 8.270 nan 0.000 0.435 300 V N 0.861 120.829 119.914 0.090 0.000 2.343 300 V HA -0.203 3.917 4.120 0.000 0.000 0.247 300 V C 2.274 178.543 176.094 0.292 0.000 1.051 300 V CA 1.825 64.209 62.300 0.139 0.000 1.036 300 V CB -0.475 31.348 31.823 0.000 0.000 0.654 300 V HN 0.349 nan 8.190 nan 0.000 0.451 301 E N 0.250 120.622 120.200 0.286 0.000 2.110 301 E HA -0.264 4.086 4.350 0.000 0.000 0.193 301 E C 2.259 178.958 176.600 0.164 0.000 0.988 301 E CA 1.397 57.943 56.400 0.243 0.000 0.804 301 E CB -0.007 29.785 29.700 0.154 0.000 0.745 301 E HN 0.418 nan 8.360 nan 0.000 0.458 302 K N 0.071 120.563 120.400 0.153 0.000 2.103 302 K HA -0.141 4.179 4.320 0.000 0.000 0.204 302 K C 1.950 178.647 176.600 0.162 0.000 1.052 302 K CA 0.871 57.236 56.287 0.129 0.000 0.945 302 K CB -0.747 31.819 32.500 0.110 0.000 0.722 302 K HN 0.085 nan 8.250 nan 0.000 0.443 303 Y N 0.680 121.022 120.300 0.069 0.000 2.070 303 Y HA -0.184 4.366 4.550 0.000 0.000 0.280 303 Y C 2.022 177.988 175.900 0.109 0.000 1.148 303 Y CA 2.260 60.397 58.100 0.062 0.000 1.125 303 Y CB -0.898 37.564 38.460 0.003 0.000 0.975 303 Y HN 0.107 nan 8.280 nan 0.000 0.492 304 A N -0.034 122.876 122.820 0.149 0.000 1.986 304 A HA -0.260 4.060 4.320 0.000 0.000 0.220 304 A C 2.109 179.737 177.584 0.073 0.000 1.171 304 A CA 1.996 54.114 52.037 0.135 0.000 0.640 304 A CB -0.834 18.317 19.000 0.251 0.000 0.811 304 A HN 0.684 nan 8.150 nan 0.000 0.451 305 E N -0.509 119.723 120.200 0.054 0.000 2.058 305 E HA -0.238 4.113 4.350 0.000 0.000 0.194 305 E C 2.337 178.938 176.600 0.002 0.000 0.997 305 E CA 1.652 58.066 56.400 0.023 0.000 0.801 305 E CB -0.131 29.587 29.700 0.029 0.000 0.746 305 E HN 0.786 nan 8.360 nan 0.000 0.450 306 R N -0.432 120.057 120.500 -0.017 0.000 2.119 306 R HA -0.035 4.305 4.340 0.000 0.000 0.222 306 R C 2.190 178.459 176.300 -0.052 0.000 1.088 306 R CA 0.750 56.834 56.100 -0.027 0.000 0.984 306 R CB -0.519 29.776 30.300 -0.008 0.000 0.884 306 R HN 0.095 nan 8.270 nan 0.000 0.447 307 F N 2.344 122.108 119.950 -0.310 0.000 2.102 307 F HA 0.015 4.543 4.527 0.000 0.000 0.298 307 F C 0.777 176.487 175.800 -0.149 0.000 1.105 307 F CA 1.158 58.972 58.000 -0.309 0.000 1.239 307 F CB 0.041 38.784 39.000 -0.429 0.000 0.991 307 F HN 0.064 nan 8.300 nan 0.000 0.474 308 A N 1.196 123.965 122.820 -0.086 0.000 2.943 308 A HA 0.448 4.768 4.320 0.000 0.000 0.327 308 A C -2.590 174.957 177.584 -0.061 0.000 1.141 308 A CA -1.364 50.598 52.037 -0.126 0.000 0.773 308 A CB -0.413 18.539 19.000 -0.080 0.000 1.143 308 A HN -0.018 nan 8.150 nan 0.000 0.463 309 P HA 0.056 nan 4.420 nan 0.000 0.269 309 P C -0.053 177.227 177.300 -0.033 0.000 1.217 309 P CA 0.352 63.431 63.100 -0.035 0.000 0.783 309 P CB 0.117 31.800 31.700 -0.028 0.000 0.898 310 N N -2.173 116.512 118.700 -0.025 0.000 2.714 310 N HA -0.156 4.585 4.740 0.000 0.000 0.252 310 N C -0.282 175.212 175.510 -0.027 0.000 1.014 310 N CA 0.366 53.402 53.050 -0.023 0.000 0.735 310 N CB -1.275 37.200 38.487 -0.019 0.000 0.924 310 N HN 0.581 nan 8.380 nan 0.000 0.540 311 A N 0.147 122.948 122.820 -0.032 0.000 2.295 311 A HA 0.551 4.871 4.320 0.000 0.000 0.318 311 A C 0.335 177.896 177.584 -0.039 0.000 1.134 311 A CA -0.610 51.406 52.037 -0.036 0.000 0.827 311 A CB 0.690 19.665 19.000 -0.042 0.000 1.136 311 A HN 0.268 nan 8.150 nan 0.000 0.493 312 N N 1.193 119.872 118.700 -0.034 0.000 2.525 312 N HA 0.286 5.026 4.740 0.000 0.000 0.271 312 N C -0.659 174.813 175.510 -0.062 0.000 1.194 312 N CA 0.268 53.295 53.050 -0.038 0.000 0.964 312 N CB 0.876 39.350 38.487 -0.021 0.000 1.126 312 N HN 0.672 nan 8.380 nan 0.000 0.452 313 E N 1.206 121.362 120.200 -0.072 0.000 2.272 313 E HA 0.445 4.795 4.350 0.000 0.000 0.269 313 E C -0.638 175.905 176.600 -0.095 0.000 0.877 313 E CA -0.663 55.671 56.400 -0.111 0.000 0.755 313 E CB 2.026 31.644 29.700 -0.138 0.000 1.192 313 E HN 0.315 nan 8.360 nan 0.000 0.422 314 I N 3.205 123.713 120.570 -0.104 0.000 2.390 314 I HA 0.397 4.567 4.170 0.000 0.000 0.283 314 I C 0.022 176.100 176.117 -0.065 0.000 1.016 314 I CA -0.369 60.897 61.300 -0.056 0.000 1.151 314 I CB 0.189 38.184 38.000 -0.007 0.000 1.293 314 I HN 0.465 nan 8.210 nan 0.000 0.458 315 R N 4.044 124.502 120.500 -0.070 0.000 2.869 315 R HA 0.684 5.024 4.340 0.000 0.000 0.263 315 R C -1.134 175.152 176.300 -0.023 0.000 1.066 315 R CA -1.268 54.785 56.100 -0.079 0.000 0.960 315 R CB 1.985 32.165 30.300 -0.199 0.000 1.221 315 R HN 0.182 nan 8.270 nan 0.000 0.474 316 L N 1.662 122.888 121.223 0.005 0.000 2.397 316 L HA 0.235 4.576 4.340 0.000 0.000 0.271 316 L C 0.528 177.400 176.870 0.002 0.000 1.148 316 L CA 0.062 54.913 54.840 0.020 0.000 0.825 316 L CB 0.329 42.416 42.059 0.046 0.000 1.117 316 L HN 0.386 nan 8.230 nan 0.000 0.456 317 K N 0.802 121.204 120.400 0.004 0.000 2.491 317 K HA -0.062 4.259 4.320 0.000 0.000 0.279 317 K C 0.864 177.467 176.600 0.005 0.000 1.026 317 K CA 0.456 56.743 56.287 -0.001 0.000 1.070 317 K CB 0.434 32.936 32.500 0.003 0.000 0.887 317 K HN 0.775 nan 8.250 nan 0.000 0.481 318 T N 1.856 116.409 114.554 -0.002 0.000 3.650 318 T HA -0.025 4.325 4.350 0.000 0.000 0.254 318 T C -0.198 174.512 174.700 0.015 0.000 1.130 318 T CA -0.178 61.928 62.100 0.010 0.000 0.984 318 T CB -0.739 68.131 68.868 0.004 0.000 1.039 318 T HN 0.695 nan 8.240 nan 0.000 0.586 319 E N 1.266 121.473 120.200 0.013 0.000 2.876 319 E HA -0.029 4.321 4.350 0.000 0.000 0.297 319 E C -0.089 176.516 176.600 0.009 0.000 1.076 319 E CA 0.703 57.109 56.400 0.010 0.000 1.045 319 E CB 0.105 29.812 29.700 0.012 0.000 1.123 319 E HN 0.748 nan 8.360 nan 0.000 0.467 326 I N 0.386 120.928 120.570 -0.046 0.000 3.102 326 I HA 0.582 4.752 4.170 0.000 0.000 0.310 326 I C -0.594 175.513 176.117 -0.016 0.000 1.246 326 I CA -1.368 59.912 61.300 -0.035 0.000 0.979 326 I CB 2.089 40.058 38.000 -0.053 0.000 1.267 326 I HN 0.418 nan 8.210 nan 0.000 0.451 327 K N 3.876 124.272 120.400 -0.006 0.000 2.469 327 K HA 0.189 4.509 4.320 0.000 0.000 0.274 327 K C -1.054 175.559 176.600 0.021 0.000 0.983 327 K CA 0.129 56.421 56.287 0.008 0.000 0.974 327 K CB 0.336 32.840 32.500 0.006 0.000 0.913 327 K HN 0.454 nan 8.250 nan 0.000 0.493 328 Q N 1.951 121.774 119.800 0.040 0.000 2.320 328 Q HA 0.501 4.841 4.340 0.000 0.000 0.272 328 Q C -1.257 174.790 176.000 0.079 0.000 1.023 328 Q CA -0.622 55.223 55.803 0.071 0.000 0.855 328 Q CB 1.953 30.751 28.738 0.101 0.000 1.367 328 Q HN 0.372 nan 8.270 nan 0.000 0.406 329 L N 1.633 122.911 121.223 0.092 0.000 2.415 329 L HA 0.724 5.064 4.340 0.000 0.000 0.256 329 L C -1.292 175.654 176.870 0.128 0.000 1.010 329 L CA -1.291 53.591 54.840 0.069 0.000 0.826 329 L CB 1.753 43.812 42.059 -0.001 0.000 1.405 329 L HN 0.723 nan 8.230 nan 0.000 0.410 330 Y N -0.360 119.882 120.300 -0.097 0.000 2.544 330 Y HA 0.790 5.341 4.550 0.000 0.000 0.342 330 Y C -1.486 174.267 175.900 -0.245 0.000 1.062 330 Y CA -1.346 56.661 58.100 -0.154 0.000 1.023 330 Y CB 1.647 40.019 38.460 -0.148 0.000 1.308 330 Y HN 0.310 nan 8.280 nan 0.000 0.457 331 M N 2.891 122.300 119.600 -0.319 0.000 2.598 331 M HA 0.357 4.837 4.480 0.000 0.000 0.317 331 M C -1.503 174.618 176.300 -0.298 0.000 1.201 331 M CA -0.586 54.415 55.300 -0.498 0.000 0.971 331 M CB 1.514 33.552 32.600 -0.937 0.000 1.657 331 M HN 0.900 nan 8.290 nan 0.000 0.470 332 D N 0.665 120.938 120.400 -0.210 0.000 2.492 332 D HA 0.577 5.218 4.640 0.000 0.000 0.248 332 D C -1.441 174.917 176.300 0.096 0.000 1.101 332 D CA -0.104 53.883 54.000 -0.021 0.000 0.840 332 D CB 1.126 41.917 40.800 -0.015 0.000 1.209 332 D HN 0.601 nan 8.370 nan 0.000 0.524 337 E N 0.856 121.051 120.200 -0.009 0.000 2.274 337 E HA 0.005 4.356 4.350 0.000 0.000 0.194 337 E C 1.372 178.035 176.600 0.105 0.000 0.996 337 E CA 1.042 57.357 56.400 -0.142 0.000 0.840 337 E CB -0.207 29.441 29.700 -0.086 0.000 0.772 337 E HN 0.478 nan 8.360 nan 0.000 0.491 338 H N -0.303 118.839 119.070 0.120 0.000 2.423 338 H HA 0.008 4.564 4.556 0.000 0.000 0.297 338 H C 1.648 177.175 175.328 0.333 0.000 1.075 338 H CA 1.062 57.223 56.048 0.187 0.000 1.342 338 H CB 0.392 30.261 29.762 0.178 0.000 1.395 338 H HN 0.099 nan 8.280 nan 0.000 0.530 339 K N 0.547 121.308 120.400 0.601 0.000 2.057 339 K HA -0.132 4.188 4.320 0.000 0.000 0.206 339 K C 1.719 178.647 176.600 0.548 0.000 1.050 339 K CA 1.250 57.941 56.287 0.675 0.000 0.935 339 K CB -0.027 32.741 32.500 0.447 0.000 0.715 339 K HN 0.288 nan 8.250 nan 0.000 0.439 340 Y N 1.052 121.437 120.300 0.142 0.000 2.395 340 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 340 Y C 2.031 178.002 175.900 0.118 0.000 1.123 340 Y CA 0.366 58.523 58.100 0.096 0.000 1.227 340 Y CB -1.178 37.317 38.460 0.058 0.000 1.012 340 Y HN 0.227 nan 8.280 nan 0.000 0.552 341 N N 0.557 119.442 118.700 0.308 0.000 2.058 341 N HA -0.162 4.578 4.740 0.000 0.000 0.191 341 N C 1.767 177.382 175.510 0.175 0.000 1.037 341 N CA 1.661 54.815 53.050 0.173 0.000 0.848 341 N CB -0.700 37.831 38.487 0.073 0.000 1.021 341 N HN 0.128 nan 8.380 nan 0.000 0.422 342 V N -0.509 119.544 119.914 0.233 0.000 3.052 342 V HA 0.140 4.260 4.120 0.000 0.000 0.254 342 V C 1.986 178.213 176.094 0.220 0.000 1.100 342 V CA 0.493 62.907 62.300 0.190 0.000 1.112 342 V CB -0.446 31.472 31.823 0.159 0.000 0.738 342 V HN 0.358 nan 8.190 nan 0.000 0.469 343 L N -0.510 120.890 121.223 0.294 0.000 2.056 343 L HA -0.060 4.280 4.340 0.000 0.000 0.207 343 L C 2.407 179.431 176.870 0.256 0.000 1.078 343 L CA 1.918 56.928 54.840 0.282 0.000 0.749 343 L CB -0.440 41.767 42.059 0.247 0.000 0.901 343 L HN 0.185 nan 8.230 nan 0.000 0.433 344 V N -0.124 119.919 119.914 0.216 0.000 2.231 344 V HA -0.408 3.712 4.120 0.000 0.000 0.250 344 V C 2.449 178.643 176.094 0.166 0.000 1.058 344 V CA 2.381 64.795 62.300 0.190 0.000 1.022 344 V CB -0.601 31.308 31.823 0.144 0.000 0.640 344 V HN 0.533 nan 8.190 nan 0.000 0.445 345 E N -0.772 119.506 120.200 0.129 0.000 2.153 345 E HA -0.208 4.142 4.350 0.000 0.000 0.194 345 E C 2.002 178.654 176.600 0.087 0.000 0.988 345 E CA 0.981 57.436 56.400 0.092 0.000 0.811 345 E CB -0.152 29.587 29.700 0.065 0.000 0.746 345 E HN 0.360 nan 8.360 nan 0.000 0.466 346 L N -0.083 121.199 121.223 0.099 0.000 1.925 346 L HA -0.173 4.168 4.340 0.000 0.000 0.214 346 L C 2.117 179.021 176.870 0.056 0.000 1.091 346 L CA 1.729 56.590 54.840 0.036 0.000 0.768 346 L CB -1.034 41.019 42.059 -0.010 0.000 0.887 346 L HN 0.103 nan 8.230 nan 0.000 0.433 347 Y N -0.149 120.227 120.300 0.127 0.000 2.069 347 Y HA -0.210 4.340 4.550 0.000 0.000 0.278 347 Y C 1.776 177.746 175.900 0.116 0.000 1.175 347 Y CA 0.924 59.116 58.100 0.154 0.000 1.134 347 Y CB -1.129 37.491 38.460 0.267 0.000 0.965 347 Y HN 0.314 nan 8.280 nan 0.000 0.498 353 G N 2.668 111.488 108.800 0.033 0.000 2.752 353 G HA2 -0.317 3.643 3.960 0.000 0.000 0.349 353 G HA3 -0.317 3.643 3.960 0.000 0.000 0.349 353 G C 0.295 175.189 174.900 -0.010 0.000 1.181 353 G CA 1.243 46.346 45.100 0.004 0.000 0.949 353 G HN 0.458 nan 8.290 nan 0.000 0.562 354 Q N -0.921 118.878 119.800 -0.001 0.000 2.553 354 Q HA 0.612 4.952 4.340 0.000 0.000 0.293 354 Q C -0.603 175.471 176.000 0.123 0.000 1.038 354 Q CA -0.090 55.707 55.803 -0.010 0.000 0.777 354 Q CB 2.344 30.936 28.738 -0.243 0.000 1.487 354 Q HN 0.931 nan 8.270 nan 0.000 0.426 355 S N 0.054 115.895 115.700 0.235 0.000 2.638 355 S HA 0.771 5.241 4.470 0.000 0.000 0.274 355 S C -1.726 173.053 174.600 0.298 0.000 1.157 355 S CA -0.568 57.795 58.200 0.271 0.000 0.826 355 S CB 1.289 64.686 63.200 0.328 0.000 1.139 355 S HN 0.519 nan 8.310 nan 0.000 0.474 356 I N 2.501 123.186 120.570 0.192 0.000 2.531 356 I HA 0.388 4.558 4.170 0.000 0.000 0.283 356 I C -1.045 175.091 176.117 0.031 0.000 1.083 356 I CA -0.440 60.876 61.300 0.026 0.000 1.071 356 I CB 1.580 39.558 38.000 -0.037 0.000 1.210 356 I HN 0.562 nan 8.210 nan 0.000 0.450 357 I N 5.632 126.170 120.570 -0.052 0.000 2.342 357 I HA 0.329 4.499 4.170 0.000 0.000 0.291 357 I C -0.260 175.771 176.117 -0.144 0.000 1.010 357 I CA -0.106 61.186 61.300 -0.013 0.000 1.308 357 I CB 0.720 38.694 38.000 -0.044 0.000 1.400 357 I HN 0.338 nan 8.210 nan 0.000 0.488 358 F N 4.422 124.359 119.950 -0.022 0.000 2.410 358 F HA 0.610 5.137 4.527 0.000 0.000 0.324 358 F C 0.504 176.280 175.800 -0.040 0.000 1.093 358 F CA -0.062 57.923 58.000 -0.026 0.000 1.028 358 F CB 1.400 40.404 39.000 0.007 0.000 1.309 358 F HN 0.404 nan 8.300 nan 0.000 0.499 359 C N 0.230 119.638 119.300 0.179 0.000 3.320 359 C HA 0.357 4.817 4.460 0.000 0.000 0.335 359 C C 0.548 175.584 174.990 0.076 0.000 1.430 359 C CA -0.933 58.131 59.018 0.077 0.000 1.271 359 C CB 2.006 29.748 27.740 0.003 0.000 1.609 359 C HN 0.868 nan 8.230 nan 0.000 0.457 360 K N 1.075 121.501 120.400 0.044 0.000 2.253 360 K HA 0.338 4.658 4.320 0.000 0.000 0.225 360 K C 0.317 176.930 176.600 0.021 0.000 1.037 360 K CA 0.759 57.067 56.287 0.034 0.000 0.928 360 K CB -0.336 32.179 32.500 0.025 0.000 1.057 360 K HN 0.479 nan 8.250 nan 0.000 0.462 361 K N 1.374 121.784 120.400 0.016 0.000 2.295 361 K HA 0.081 4.401 4.320 0.000 0.000 0.270 361 K C 0.653 177.257 176.600 0.007 0.000 1.011 361 K CA 0.269 56.562 56.287 0.011 0.000 0.953 361 K CB 0.773 33.281 32.500 0.012 0.000 0.956 361 K HN -0.027 nan 8.250 nan 0.000 0.477 362 K N 1.421 121.824 120.400 0.004 0.000 2.283 362 K HA -0.124 4.196 4.320 0.000 0.000 0.202 362 K C 0.536 177.135 176.600 -0.002 0.000 1.048 362 K CA 1.383 57.669 56.287 -0.002 0.000 0.948 362 K CB 0.149 32.647 32.500 -0.003 0.000 0.742 362 K HN 0.594 nan 8.250 nan 0.000 0.458 363 D N -0.800 119.602 120.400 0.004 0.000 2.389 363 D HA -0.038 4.602 4.640 0.000 0.000 0.206 363 D C 1.429 177.741 176.300 0.019 0.000 1.055 363 D CA 0.634 54.639 54.000 0.009 0.000 0.856 363 D CB 0.439 41.245 40.800 0.011 0.000 0.957 363 D HN 0.199 nan 8.370 nan 0.000 0.509 364 T N -2.568 111.999 114.554 0.023 0.000 3.023 364 T HA 0.127 4.478 4.350 0.000 0.000 0.266 364 T C 1.960 176.667 174.700 0.012 0.000 1.093 364 T CA 0.827 62.952 62.100 0.041 0.000 1.129 364 T CB -0.027 68.872 68.868 0.052 0.000 0.899 364 T HN 0.017 nan 8.240 nan 0.000 0.491 365 A N 2.353 125.165 122.820 -0.013 0.000 1.897 365 A HA 0.018 4.338 4.320 0.000 0.000 0.215 365 A C 2.171 179.725 177.584 -0.051 0.000 1.181 365 A CA 1.107 53.116 52.037 -0.047 0.000 0.620 365 A CB -0.540 18.430 19.000 -0.050 0.000 0.821 365 A HN 0.646 nan 8.150 nan 0.000 0.443 366 E N -0.132 120.051 120.200 -0.029 0.000 2.472 366 E HA -0.155 4.196 4.350 0.000 0.000 0.200 366 E C 1.707 178.303 176.600 -0.006 0.000 1.046 366 E CA 0.687 57.073 56.400 -0.023 0.000 0.871 366 E CB -0.020 29.672 29.700 -0.013 0.000 0.806 366 E HN 0.814 nan 8.360 nan 0.000 0.533 367 E N 1.450 121.658 120.200 0.013 0.000 2.051 367 E HA -0.131 4.219 4.350 0.000 0.000 0.189 367 E C 1.946 178.563 176.600 0.030 0.000 0.979 367 E CA 0.668 57.108 56.400 0.067 0.000 0.803 367 E CB 0.087 29.881 29.700 0.157 0.000 0.761 367 E HN 0.306 nan 8.360 nan 0.000 0.451 368 I N 0.007 120.527 120.570 -0.084 0.000 3.334 368 I HA -0.016 4.154 4.170 0.000 0.000 0.282 368 I C 2.203 178.239 176.117 -0.136 0.000 1.313 368 I CA 0.533 61.716 61.300 -0.194 0.000 1.396 368 I CB -0.505 37.306 38.000 -0.316 0.000 1.054 368 I HN 0.034 nan 8.210 nan 0.000 0.495 369 A N 3.135 125.905 122.820 -0.082 0.000 1.855 369 A HA -0.098 4.223 4.320 0.000 0.000 0.213 369 A C 2.473 180.034 177.584 -0.038 0.000 1.195 369 A CA 0.839 52.836 52.037 -0.067 0.000 0.610 369 A CB -0.375 18.594 19.000 -0.052 0.000 0.837 369 A HN 0.532 nan 8.150 nan 0.000 0.444 370 R N -1.452 119.041 120.500 -0.012 0.000 2.313 370 R HA 0.145 4.485 4.340 0.000 0.000 0.199 370 R C 1.397 177.712 176.300 0.024 0.000 0.958 370 R CA 0.174 56.279 56.100 0.008 0.000 1.047 370 R CB -0.061 30.250 30.300 0.018 0.000 0.955 370 R HN 0.203 nan 8.270 nan 0.000 0.481 371 R N 0.923 121.435 120.500 0.021 0.000 2.075 371 R HA 0.199 4.539 4.340 0.000 0.000 0.220 371 R C 1.915 178.220 176.300 0.008 0.000 1.118 371 R CA 1.115 57.242 56.100 0.045 0.000 0.986 371 R CB -0.250 30.093 30.300 0.072 0.000 0.884 371 R HN 0.309 nan 8.270 nan 0.000 0.439 372 M N -0.192 119.373 119.600 -0.059 0.000 2.465 372 M HA 0.089 4.569 4.480 0.000 0.000 0.249 372 M C 1.327 177.631 176.300 0.008 0.000 1.130 372 M CA 0.647 55.891 55.300 -0.093 0.000 1.067 372 M CB 0.223 32.618 32.600 -0.342 0.000 1.394 372 M HN -0.081 nan 8.290 nan 0.000 0.483 373 T N 0.874 115.427 114.554 -0.001 0.000 3.023 373 T HA 0.064 4.415 4.350 0.000 0.000 0.266 373 T C 1.797 176.515 174.700 0.031 0.000 1.093 373 T CA 1.303 63.414 62.100 0.019 0.000 1.129 373 T CB 0.052 68.922 68.868 0.002 0.000 0.899 373 T HN 0.458 nan 8.240 nan 0.000 0.491 374 A N 0.927 123.768 122.820 0.035 0.000 2.132 374 A HA 0.081 4.401 4.320 0.000 0.000 0.213 374 A C 1.666 179.281 177.584 0.053 0.000 1.154 374 A CA 0.534 52.593 52.037 0.038 0.000 0.753 374 A CB -0.012 19.010 19.000 0.036 0.000 0.826 374 A HN 0.217 nan 8.150 nan 0.000 0.469 375 D N -0.564 119.888 120.400 0.087 0.000 2.349 375 D HA 0.223 4.863 4.640 0.000 0.000 0.224 375 D C 1.396 177.742 176.300 0.077 0.000 1.029 375 D CA 1.154 55.228 54.000 0.123 0.000 0.879 375 D CB 0.191 41.131 40.800 0.233 0.000 0.906 375 D HN 0.558 nan 8.370 nan 0.000 0.528 376 G N 0.328 109.153 108.800 0.042 0.000 2.175 376 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 376 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 376 G C 0.492 175.353 174.900 -0.066 0.000 0.982 376 G CA -0.178 44.908 45.100 -0.023 0.000 0.641 376 G HN 0.401 nan 8.290 nan 0.000 0.527 377 H N 0.595 119.631 119.070 -0.056 0.000 2.598 377 H HA 0.389 4.945 4.556 0.000 0.000 0.371 377 H C 0.561 175.850 175.328 -0.065 0.000 1.468 377 H CA 1.387 57.383 56.048 -0.086 0.000 1.454 377 H CB 0.606 30.279 29.762 -0.148 0.000 1.579 377 H HN 0.275 nan 8.280 nan 0.000 0.611 378 T N 0.440 115.048 114.554 0.090 0.000 3.253 378 T HA 0.329 4.679 4.350 0.000 0.000 0.391 378 T C 0.123 174.851 174.700 0.047 0.000 1.527 378 T CA -0.671 61.456 62.100 0.045 0.000 1.268 378 T CB -0.365 68.517 68.868 0.023 0.000 1.126 378 T HN 0.123 nan 8.240 nan 0.000 0.620 379 V N 1.742 121.668 119.914 0.020 0.000 2.881 379 V HA 0.714 4.835 4.120 0.000 0.000 0.303 379 V C 0.511 176.603 176.094 -0.004 0.000 1.070 379 V CA -0.607 61.685 62.300 -0.014 0.000 1.074 379 V CB 1.141 32.934 31.823 -0.050 0.000 1.012 379 V HN 0.997 nan 8.190 nan 0.000 0.482 380 A N 2.986 125.784 122.820 -0.037 0.000 2.411 380 A HA 0.529 4.849 4.320 0.000 0.000 0.285 380 A C -0.605 176.899 177.584 -0.134 0.000 1.129 380 A CA -0.305 51.691 52.037 -0.068 0.000 0.736 380 A CB 1.119 20.080 19.000 -0.066 0.000 1.186 380 A HN 0.934 nan 8.150 nan 0.000 0.445 381 C N 5.575 124.810 119.300 -0.108 0.000 2.787 381 C HA 0.596 5.056 4.460 0.000 0.000 0.265 381 C C -0.150 174.777 174.990 -0.106 0.000 1.190 381 C CA -0.541 58.406 59.018 -0.118 0.000 1.616 381 C CB -2.204 25.482 27.740 -0.090 0.000 1.732 381 C HN 0.772 nan 8.230 nan 0.000 0.433 382 L N 4.506 125.650 121.223 -0.131 0.000 2.426 382 L HA 0.436 4.776 4.340 0.000 0.000 0.271 382 L C 1.113 177.930 176.870 -0.089 0.000 1.169 382 L CA 0.837 55.613 54.840 -0.106 0.000 0.836 382 L CB 1.127 43.112 42.059 -0.125 0.000 1.112 382 L HN 0.739 nan 8.230 nan 0.000 0.465 390 Q N 0.046 119.836 119.800 -0.017 0.000 2.404 390 Q HA -0.220 4.120 4.340 0.000 0.000 0.214 390 Q C 1.864 177.850 176.000 -0.023 0.000 0.992 390 Q CA 2.060 57.852 55.803 -0.018 0.000 0.899 390 Q CB -0.159 28.567 28.738 -0.020 0.000 0.921 390 Q HN 0.554 nan 8.270 nan 0.000 0.453 391 R N -0.307 120.178 120.500 -0.025 0.000 2.093 391 R HA -0.093 4.248 4.340 0.000 0.000 0.224 391 R C 1.708 177.994 176.300 -0.025 0.000 1.101 391 R CA 1.336 57.418 56.100 -0.030 0.000 0.979 391 R CB -0.094 30.187 30.300 -0.031 0.000 0.877 391 R HN 0.328 nan 8.270 nan 0.000 0.441 392 D N 0.655 121.045 120.400 -0.017 0.000 2.085 392 D HA -0.059 4.581 4.640 0.000 0.000 0.199 392 D C 0.635 176.934 176.300 -0.002 0.000 0.981 392 D CA 1.237 55.231 54.000 -0.010 0.000 0.834 392 D CB 0.051 40.846 40.800 -0.009 0.000 0.992 392 D HN 0.161 nan 8.370 nan 0.000 0.457 393 A N -0.271 122.547 122.820 -0.002 0.000 2.988 393 A HA 0.355 4.675 4.320 0.000 0.000 0.288 393 A C 1.023 178.610 177.584 0.006 0.000 1.385 393 A CA -0.202 51.837 52.037 0.004 0.000 1.001 393 A CB -0.540 18.461 19.000 0.002 0.000 1.071 393 A HN 0.390 nan 8.150 nan 0.000 0.608 394 I N -2.255 118.317 120.570 0.003 0.000 4.526 394 I HA 0.122 4.292 4.170 0.000 0.000 0.330 394 I C 1.749 177.875 176.117 0.015 0.000 1.323 394 I CA 0.386 61.688 61.300 0.004 0.000 1.218 394 I CB 0.304 38.295 38.000 -0.014 0.000 1.233 394 I HN 0.401 nan 8.210 nan 0.000 0.430 395 M N 0.303 119.912 119.600 0.014 0.000 2.510 395 M HA -0.038 4.442 4.480 0.000 0.000 0.256 395 M C 1.331 177.695 176.300 0.106 0.000 1.132 395 M CA 1.087 56.408 55.300 0.036 0.000 1.105 395 M CB 0.098 32.697 32.600 -0.003 0.000 1.375 395 M HN 0.013 nan 8.290 nan 0.000 0.477 396 D N -0.262 120.180 120.400 0.070 0.000 2.224 396 D HA -0.040 4.600 4.640 0.000 0.000 0.205 396 D C 1.452 177.796 176.300 0.074 0.000 0.965 396 D CA 0.965 55.004 54.000 0.065 0.000 0.852 396 D CB 0.248 41.069 40.800 0.036 0.000 0.947 396 D HN 0.139 nan 8.370 nan 0.000 0.494 397 S N -0.658 115.090 115.700 0.080 0.000 2.603 397 S HA -0.018 4.452 4.470 0.000 0.000 0.229 397 S C 1.135 175.814 174.600 0.132 0.000 0.972 397 S CA -0.020 58.225 58.200 0.075 0.000 0.935 397 S CB -0.096 63.140 63.200 0.059 0.000 0.769 397 S HN 0.295 nan 8.310 nan 0.000 0.536 398 F N 1.795 121.734 119.950 -0.017 0.000 2.592 398 F HA 0.273 4.800 4.527 0.000 0.000 0.280 398 F C 2.009 177.804 175.800 -0.009 0.000 1.083 398 F CA -0.047 57.943 58.000 -0.017 0.000 1.365 398 F CB 0.186 39.171 39.000 -0.025 0.000 1.100 398 F HN -0.063 nan 8.300 nan 0.000 0.633 399 R N -0.270 120.283 120.500 0.087 0.000 2.062 399 R HA -0.059 4.281 4.340 0.000 0.000 0.229 399 R C 2.133 178.404 176.300 -0.048 0.000 1.128 399 R CA 1.345 57.449 56.100 0.007 0.000 0.960 399 R CB -1.290 29.047 30.300 0.061 0.000 0.855 399 R HN 0.274 nan 8.270 nan 0.000 0.432 400 V N 0.645 120.546 119.914 -0.021 0.000 2.282 400 V HA -0.170 3.950 4.120 0.000 0.000 0.249 400 V C 1.389 177.448 176.094 -0.058 0.000 1.057 400 V CA 2.668 64.951 62.300 -0.029 0.000 1.032 400 V CB -0.364 31.453 31.823 -0.011 0.000 0.645 400 V HN 0.741 nan 8.190 nan 0.000 0.447 401 G N -2.268 106.479 108.800 -0.087 0.000 2.321 401 G HA2 -0.195 3.765 3.960 0.000 0.000 0.174 401 G HA3 -0.195 3.765 3.960 0.000 0.000 0.174 401 G C 0.774 175.621 174.900 -0.089 0.000 1.008 401 G CA 1.023 46.056 45.100 -0.112 0.000 0.739 401 G HN 0.807 nan 8.290 nan 0.000 0.502 402 T N -0.734 113.785 114.554 -0.059 0.000 2.732 402 T HA 0.228 4.578 4.350 0.000 0.000 0.261 402 T C 1.737 176.420 174.700 -0.028 0.000 1.040 402 T CA 1.743 63.824 62.100 -0.031 0.000 1.145 402 T CB -0.202 68.662 68.868 -0.006 0.000 0.866 402 T HN 0.404 nan 8.240 nan 0.000 0.427 403 S N 0.958 116.650 115.700 -0.014 0.000 2.641 403 S HA 0.437 4.907 4.470 0.000 0.000 0.261 403 S C 0.881 175.445 174.600 -0.060 0.000 1.257 403 S CA -0.811 57.410 58.200 0.035 0.000 0.983 403 S CB 0.872 64.212 63.200 0.233 0.000 0.990 403 S HN 0.339 nan 8.310 nan 0.000 0.572 404 K N -0.546 119.871 120.400 0.028 0.000 2.665 404 K HA 0.273 4.593 4.320 0.000 0.000 0.197 404 K C -0.194 176.556 176.600 0.250 0.000 1.463 404 K CA 0.342 56.628 56.287 -0.002 0.000 1.107 404 K CB -0.046 32.472 32.500 0.030 0.000 1.584 404 K HN 0.375 nan 8.250 nan 0.000 0.558 405 V N 2.750 122.804 119.914 0.233 0.000 2.644 405 V HA 0.336 4.456 4.120 0.000 0.000 0.295 405 V C -0.404 175.770 176.094 0.134 0.000 1.053 405 V CA -0.715 61.679 62.300 0.156 0.000 0.987 405 V CB 1.596 33.361 31.823 -0.097 0.000 1.006 405 V HN 0.132 nan 8.190 nan 0.000 0.472 406 L N 5.389 126.560 121.223 -0.086 0.000 2.489 406 L HA 0.501 4.841 4.340 0.000 0.000 0.257 406 L C -0.541 176.101 176.870 -0.379 0.000 1.215 406 L CA 0.007 54.614 54.840 -0.388 0.000 0.915 406 L CB 1.409 42.914 42.059 -0.924 0.000 1.146 406 L HN 0.500 nan 8.230 nan 0.000 0.494 407 V N 3.575 123.320 119.914 -0.282 0.000 2.637 407 V HA 0.630 4.750 4.120 0.000 0.000 0.296 407 V C -0.052 175.862 176.094 -0.301 0.000 1.046 407 V CA 0.789 62.923 62.300 -0.278 0.000 1.066 407 V CB 1.328 33.034 31.823 -0.195 0.000 0.968 407 V HN 0.906 nan 8.190 nan 0.000 0.483 408 T N 2.957 117.311 114.554 -0.333 0.000 3.172 408 T HA 0.294 4.644 4.350 0.000 0.000 0.320 408 T C 0.533 175.169 174.700 -0.107 0.000 1.085 408 T CA 0.082 62.024 62.100 -0.264 0.000 1.052 408 T CB 1.356 69.991 68.868 -0.388 0.000 1.107 408 T HN 0.925 nan 8.240 nan 0.000 0.458 409 T N 1.807 116.338 114.554 -0.039 0.000 3.148 409 T HA 0.157 4.507 4.350 0.000 0.000 0.253 409 T C 0.861 175.603 174.700 0.071 0.000 1.134 409 T CA -0.075 62.041 62.100 0.027 0.000 1.051 409 T CB -0.434 68.437 68.868 0.004 0.000 0.959 409 T HN 0.525 nan 8.240 nan 0.000 0.525 417 D N 2.357 122.817 120.400 0.099 0.000 2.351 417 D HA 0.391 5.031 4.640 0.000 0.000 0.235 417 D C -0.463 175.911 176.300 0.122 0.000 1.331 417 D CA -0.279 53.800 54.000 0.132 0.000 0.959 417 D CB 1.721 42.603 40.800 0.137 0.000 1.432 417 D HN 0.191 nan 8.370 nan 0.000 0.544 418 V N 2.418 122.419 119.914 0.145 0.000 2.555 418 V HA 0.223 4.343 4.120 0.000 0.000 0.286 418 V C 2.008 178.149 176.094 0.078 0.000 1.044 418 V CA 0.191 62.552 62.300 0.101 0.000 1.026 418 V CB 0.825 32.704 31.823 0.092 0.000 0.981 418 V HN 0.683 nan 8.190 nan 0.000 0.480 419 S N 2.878 118.610 115.700 0.053 0.000 2.429 419 S HA -0.401 4.069 4.470 0.000 0.000 0.251 419 S C 1.671 176.291 174.600 0.034 0.000 1.104 419 S CA 2.304 60.526 58.200 0.038 0.000 1.130 419 S CB -0.750 62.465 63.200 0.025 0.000 1.000 419 S HN 0.847 nan 8.310 nan 0.000 0.449 420 Q N 1.253 121.067 119.800 0.024 0.000 2.103 420 Q HA -0.105 4.235 4.340 0.000 0.000 0.213 420 Q C 1.365 177.374 176.000 0.015 0.000 1.008 420 Q CA 1.342 57.148 55.803 0.005 0.000 0.879 420 Q CB -1.582 27.141 28.738 -0.025 0.000 0.946 420 Q HN 0.611 nan 8.270 nan 0.000 0.413 421 V N 2.507 122.445 119.914 0.040 0.000 2.975 421 V HA -0.162 3.958 4.120 0.000 0.000 0.300 421 V C 1.565 177.695 176.094 0.060 0.000 1.186 421 V CA 1.101 63.443 62.300 0.069 0.000 1.311 421 V CB 0.313 32.225 31.823 0.149 0.000 0.917 421 V HN 0.487 nan 8.190 nan 0.000 0.512 422 N N 1.873 120.612 118.700 0.064 0.000 2.474 422 N HA 0.203 4.943 4.740 0.000 0.000 0.224 422 N C -0.138 175.406 175.510 0.056 0.000 1.092 422 N CA -0.062 53.017 53.050 0.049 0.000 0.844 422 N CB 0.532 39.039 38.487 0.035 0.000 1.381 422 N HN 0.549 nan 8.380 nan 0.000 0.458 423 L N 2.137 123.409 121.223 0.081 0.000 2.334 423 L HA 0.601 4.941 4.340 0.000 0.000 0.276 423 L C -0.472 176.472 176.870 0.124 0.000 1.014 423 L CA -0.861 54.028 54.840 0.083 0.000 0.815 423 L CB 2.179 44.273 42.059 0.060 0.000 1.268 423 L HN -0.280 nan 8.230 nan 0.000 0.428 424 V N 2.443 122.430 119.914 0.122 0.000 2.919 424 V HA 0.607 4.727 4.120 0.000 0.000 0.316 424 V C -0.195 176.011 176.094 0.187 0.000 1.077 424 V CA -0.693 61.714 62.300 0.177 0.000 0.977 424 V CB 2.834 34.760 31.823 0.173 0.000 1.039 424 V HN 0.483 nan 8.190 nan 0.000 0.441 425 V N 2.368 122.423 119.914 0.236 0.000 2.638 425 V HA 0.560 4.680 4.120 0.000 0.000 0.306 425 V C -0.535 175.714 176.094 0.258 0.000 1.052 425 V CA -0.621 61.821 62.300 0.236 0.000 0.885 425 V CB 1.918 33.845 31.823 0.173 0.000 0.999 425 V HN 0.965 nan 8.190 nan 0.000 0.424 439 P HA -0.181 nan 4.420 nan 0.000 0.219 439 P C 1.446 178.816 177.300 0.117 0.000 1.146 439 P CA 0.810 63.852 63.100 -0.098 0.000 0.808 439 P CB 0.545 31.826 31.700 -0.699 0.000 0.779 440 Q N 0.016 119.800 119.800 -0.027 0.000 2.062 440 Q HA -0.151 4.189 4.340 0.000 0.000 0.209 440 Q C 2.141 178.277 176.000 0.227 0.000 0.996 440 Q CA 2.402 58.279 55.803 0.123 0.000 0.859 440 Q CB -1.739 27.061 28.738 0.104 0.000 0.920 440 Q HN 0.349 nan 8.270 nan 0.000 0.415 441 T N 0.386 115.043 114.554 0.172 0.000 2.803 441 T HA -0.187 4.163 4.350 0.000 0.000 0.269 441 T C 1.600 176.345 174.700 0.076 0.000 1.052 441 T CA 1.405 63.578 62.100 0.121 0.000 1.136 441 T CB -0.473 68.400 68.868 0.007 0.000 0.864 441 T HN 0.311 nan 8.240 nan 0.000 0.467 442 Y N 1.666 121.956 120.300 -0.016 0.000 2.242 442 Y HA 0.065 4.616 4.550 0.000 0.000 0.291 442 Y C 2.064 177.880 175.900 -0.141 0.000 1.137 442 Y CA 0.502 58.558 58.100 -0.074 0.000 1.181 442 Y CB -0.480 37.989 38.460 0.014 0.000 0.989 442 Y HN 0.168 nan 8.280 nan 0.000 0.527 443 L N -0.798 120.292 121.223 -0.221 0.000 2.072 443 L HA -0.157 4.183 4.340 0.000 0.000 0.205 443 L C 2.317 179.029 176.870 -0.265 0.000 1.079 443 L CA 1.796 56.391 54.840 -0.409 0.000 0.752 443 L CB -1.036 40.799 42.059 -0.373 0.000 0.906 443 L HN 0.198 nan 8.230 nan 0.000 0.436 444 H N 0.274 119.266 119.070 -0.129 0.000 2.496 444 H HA -0.135 4.421 4.556 0.000 0.000 0.296 444 H C 1.825 177.072 175.328 -0.134 0.000 1.107 444 H CA 1.711 57.701 56.048 -0.097 0.000 1.263 444 H CB 0.100 29.823 29.762 -0.064 0.000 1.369 444 H HN 0.419 nan 8.280 nan 0.000 0.541 445 R N -0.416 120.007 120.500 -0.127 0.000 2.334 445 R HA 0.174 4.514 4.340 0.000 0.000 0.212 445 R C 1.306 177.505 176.300 -0.169 0.000 0.897 445 R CA 0.262 56.249 56.100 -0.189 0.000 1.056 445 R CB 0.763 30.795 30.300 -0.447 0.000 1.046 445 R HN 0.274 nan 8.270 nan 0.000 0.513 446 I N -3.137 117.281 120.570 -0.253 0.000 4.730 446 I HA 0.280 4.450 4.170 0.000 0.000 0.332 446 I C 0.963 176.978 176.117 -0.170 0.000 1.299 446 I CA -0.410 60.761 61.300 -0.215 0.000 1.294 446 I CB 0.855 38.660 38.000 -0.324 0.000 1.317 446 I HN -0.138 nan 8.210 nan 0.000 0.457 447 G N 4.685 113.374 108.800 -0.185 0.000 2.494 447 G HA2 0.279 4.239 3.960 0.000 0.000 0.297 447 G HA3 0.279 4.239 3.960 0.000 0.000 0.297 447 G C 0.447 175.302 174.900 -0.074 0.000 0.971 447 G CA -0.384 44.633 45.100 -0.139 0.000 1.378 447 G HN 0.283 nan 8.290 nan 0.000 0.456 448 R N 0.796 121.266 120.500 -0.050 0.000 2.707 448 R HA 0.523 4.863 4.340 0.000 0.000 0.270 448 R C -0.518 175.778 176.300 -0.006 0.000 1.083 448 R CA -0.469 55.621 56.100 -0.017 0.000 1.182 448 R CB 0.665 30.960 30.300 -0.009 0.000 1.084 448 R HN 0.228 nan 8.270 nan 0.000 0.528 449 T N -0.360 114.201 114.554 0.010 0.000 3.223 449 T HA 0.481 4.831 4.350 0.000 0.000 0.334 449 T C -0.762 173.950 174.700 0.021 0.000 0.940 449 T CA 0.244 62.353 62.100 0.015 0.000 1.272 449 T CB -0.033 68.848 68.868 0.022 0.000 0.982 449 T HN 1.074 nan 8.240 nan 0.000 0.512 457 V N -3.033 116.887 119.914 0.011 0.000 3.103 457 V HA 0.935 5.055 4.120 0.000 0.000 0.311 457 V C -0.648 175.461 176.094 0.026 0.000 1.322 457 V CA -0.092 62.218 62.300 0.016 0.000 1.063 457 V CB 1.434 33.268 31.823 0.018 0.000 1.090 457 V HN 1.586 nan 8.190 nan 0.000 0.462 458 S N 1.488 117.218 115.700 0.050 0.000 2.524 458 S HA 0.570 5.040 4.470 0.000 0.000 0.227 458 S C -0.826 173.860 174.600 0.143 0.000 1.304 458 S CA -0.596 57.658 58.200 0.090 0.000 1.185 458 S CB -0.088 63.158 63.200 0.076 0.000 1.104 458 S HN 0.688 nan 8.310 nan 0.000 0.475 459 I N 4.515 125.171 120.570 0.142 0.000 2.379 459 I HA 0.311 4.481 4.170 0.000 0.000 0.290 459 I C 0.691 176.962 176.117 0.257 0.000 1.063 459 I CA -0.147 61.247 61.300 0.157 0.000 1.351 459 I CB -0.024 38.052 38.000 0.126 0.000 1.410 459 I HN 0.568 nan 8.210 nan 0.000 0.505 460 N N 5.232 124.070 118.700 0.229 0.000 2.466 460 N HA 0.506 5.246 4.740 0.000 0.000 0.294 460 N C -1.252 174.416 175.510 0.264 0.000 1.129 460 N CA -0.374 52.840 53.050 0.272 0.000 0.931 460 N CB 1.970 40.546 38.487 0.149 0.000 1.193 460 N HN 0.195 nan 8.380 nan 0.000 0.500 461 F N 0.503 120.518 119.950 0.107 0.000 2.508 461 F HA 0.414 4.942 4.527 0.000 0.000 0.325 461 F C 0.193 176.060 175.800 0.112 0.000 1.090 461 F CA -0.796 57.278 58.000 0.124 0.000 0.945 461 F CB 1.585 40.662 39.000 0.128 0.000 1.156 461 F HN 0.049 nan 8.300 nan 0.000 0.463 462 V N 0.189 120.241 119.914 0.231 0.000 2.735 462 V HA 0.565 4.686 4.120 0.000 0.000 0.310 462 V C -1.032 175.296 176.094 0.389 0.000 1.061 462 V CA -0.592 61.831 62.300 0.206 0.000 0.913 462 V CB 1.690 33.438 31.823 -0.126 0.000 1.005 462 V HN 0.881 nan 8.190 nan 0.000 0.428 463 H N 2.013 121.298 119.070 0.357 0.000 2.469 463 H HA 0.427 4.983 4.556 0.000 0.000 0.342 463 H C 0.534 176.065 175.328 0.340 0.000 1.115 463 H CA 0.296 56.523 56.048 0.298 0.000 1.204 463 H CB 2.277 32.146 29.762 0.177 0.000 1.492 463 H HN 0.968 nan 8.280 nan 0.000 0.499 464 D N 2.939 123.188 120.400 -0.251 0.000 2.204 464 D HA -0.251 4.389 4.640 0.000 0.000 0.189 464 D C 1.592 177.649 176.300 -0.405 0.000 1.006 464 D CA 3.146 56.807 54.000 -0.566 0.000 0.855 464 D CB 0.416 40.868 40.800 -0.579 0.000 0.946 464 D HN 0.755 nan 8.370 nan 0.000 0.448 465 K N -1.150 119.253 120.400 0.004 0.000 2.365 465 K HA 0.126 4.446 4.320 0.000 0.000 0.195 465 K C 1.980 178.692 176.600 0.186 0.000 1.079 465 K CA -0.079 56.246 56.287 0.063 0.000 0.979 465 K CB 0.163 32.674 32.500 0.019 0.000 0.929 465 K HN -0.099 nan 8.250 nan 0.000 0.523 466 K N 2.040 122.632 120.400 0.321 0.000 2.009 466 K HA -0.010 4.310 4.320 0.000 0.000 0.210 466 K C 1.036 177.727 176.600 0.152 0.000 1.049 466 K CA 1.667 58.006 56.287 0.087 0.000 0.929 466 K CB -0.036 32.308 32.500 -0.260 0.000 0.714 466 K HN 0.160 nan 8.250 nan 0.000 0.440 467 S N -1.856 114.022 115.700 0.297 0.000 2.430 467 S HA 0.169 4.639 4.470 0.000 0.000 0.246 467 S C -0.127 174.697 174.600 0.372 0.000 1.155 467 S CA 0.056 58.414 58.200 0.263 0.000 1.054 467 S CB -0.472 62.884 63.200 0.259 0.000 1.154 467 S HN 0.472 nan 8.310 nan 0.000 0.482 468 W N 1.060 122.358 121.300 -0.004 0.000 3.275 468 W HA -0.219 4.441 4.660 0.000 0.000 0.278 468 W C 1.001 177.500 176.519 -0.033 0.000 1.045 468 W CA 1.065 58.395 57.345 -0.025 0.000 0.611 468 W CB -1.143 28.325 29.460 0.014 0.000 2.065 468 W HN 0.582 nan 8.180 nan 0.000 1.526 469 E N -2.770 117.527 120.200 0.163 0.000 3.001 469 E HA 0.013 4.363 4.350 0.000 0.000 0.211 469 E C 1.548 178.164 176.600 0.027 0.000 1.026 469 E CA 0.555 57.006 56.400 0.086 0.000 1.614 469 E CB -0.627 29.127 29.700 0.090 0.000 1.672 469 E HN 0.060 nan 8.360 nan 0.000 0.869 470 E N 1.433 121.650 120.200 0.029 0.000 2.085 470 E HA -0.033 4.317 4.350 0.000 0.000 0.194 470 E C 1.948 178.506 176.600 -0.069 0.000 0.994 470 E CA 1.248 57.641 56.400 -0.012 0.000 0.801 470 E CB -0.041 29.661 29.700 0.005 0.000 0.743 470 E HN 0.112 nan 8.360 nan 0.000 0.453 471 M N -0.214 119.325 119.600 -0.101 0.000 2.319 471 M HA -0.086 4.394 4.480 0.000 0.000 0.265 471 M C 1.328 177.533 176.300 -0.158 0.000 1.068 471 M CA 0.783 55.967 55.300 -0.194 0.000 1.118 471 M CB -0.036 32.384 32.600 -0.301 0.000 1.395 471 M HN 0.010 nan 8.290 nan 0.000 0.435 472 N N 0.283 118.926 118.700 -0.095 0.000 2.461 472 N HA 0.077 4.818 4.740 0.000 0.000 0.188 472 N C 1.090 176.582 175.510 -0.030 0.000 1.134 472 N CA 0.684 53.698 53.050 -0.060 0.000 0.878 472 N CB 0.217 38.693 38.487 -0.018 0.000 0.972 472 N HN 0.269 nan 8.380 nan 0.000 0.456 473 A N -0.553 122.247 122.820 -0.033 0.000 1.973 473 A HA 0.233 4.553 4.320 0.000 0.000 0.210 473 A C 2.060 179.644 177.584 0.001 0.000 1.200 473 A CA 0.195 52.225 52.037 -0.011 0.000 0.707 473 A CB -0.085 18.904 19.000 -0.019 0.000 0.862 473 A HN 0.230 nan 8.150 nan 0.000 0.461 474 I N 0.427 120.974 120.570 -0.038 0.000 2.206 474 I HA -0.255 3.915 4.170 0.000 0.000 0.239 474 I C 2.837 179.017 176.117 0.105 0.000 1.078 474 I CA 1.582 62.878 61.300 -0.006 0.000 1.367 474 I CB -0.309 37.585 38.000 -0.177 0.000 1.078 474 I HN 0.578 nan 8.210 nan 0.000 0.413 475 Q N 0.493 120.297 119.800 0.006 0.000 2.364 475 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 475 Q C 1.632 177.677 176.000 0.075 0.000 0.977 475 Q CA 1.345 57.179 55.803 0.052 0.000 0.885 475 Q CB -0.155 28.551 28.738 -0.053 0.000 0.941 475 Q HN 0.492 nan 8.270 nan 0.000 0.464 476 E N -0.258 119.971 120.200 0.048 0.000 2.307 476 E HA -0.047 4.303 4.350 0.000 0.000 0.195 476 E C 1.366 177.975 176.600 0.015 0.000 0.975 476 E CA 0.046 56.460 56.400 0.025 0.000 0.878 476 E CB -0.066 29.637 29.700 0.005 0.000 0.845 476 E HN 0.458 nan 8.360 nan 0.000 0.488 477 Y N 0.462 120.696 120.300 -0.110 0.000 2.036 477 Y HA -0.252 4.298 4.550 0.000 0.000 0.273 477 Y C 1.697 177.457 175.900 -0.233 0.000 1.135 477 Y CA 2.016 59.963 58.100 -0.255 0.000 1.106 477 Y CB -0.427 37.745 38.460 -0.479 0.000 0.976 477 Y HN -0.072 nan 8.280 nan 0.000 0.483 478 F N 0.735 120.829 119.950 0.240 0.000 2.802 478 F HA 0.046 4.573 4.527 0.000 0.000 0.300 478 F C 1.312 177.139 175.800 0.045 0.000 1.168 478 F CA 0.857 58.945 58.000 0.145 0.000 1.433 478 F CB -0.912 38.225 39.000 0.228 0.000 1.115 478 F HN 0.131 nan 8.300 nan 0.000 0.582 479 Q N 1.320 121.205 119.800 0.141 0.000 2.346 479 Q HA -0.264 4.076 4.340 0.000 0.000 0.302 479 Q C -0.197 175.856 176.000 0.089 0.000 1.196 479 Q CA 0.529 56.376 55.803 0.072 0.000 0.929 479 Q CB -0.810 27.933 28.738 0.008 0.000 1.245 479 Q HN 0.563 nan 8.270 nan 0.000 0.502 480 R N 0.103 120.681 120.500 0.131 0.000 2.312 480 R HA 0.447 4.788 4.340 0.000 0.000 0.310 480 R C -2.594 173.757 176.300 0.085 0.000 1.064 480 R CA -1.944 54.216 56.100 0.099 0.000 0.983 480 R CB 0.690 31.054 30.300 0.107 0.000 1.139 480 R HN -0.061 nan 8.270 nan 0.000 0.536 481 P HA -0.037 nan 4.420 nan 0.000 0.261 481 P C 0.230 177.566 177.300 0.061 0.000 1.183 481 P CA -0.039 63.092 63.100 0.051 0.000 0.761 481 P CB 0.480 32.204 31.700 0.040 0.000 0.785 482 I N 0.956 121.562 120.570 0.060 0.000 2.440 482 I HA 0.327 4.497 4.170 0.000 0.000 0.294 482 I C 0.325 176.542 176.117 0.167 0.000 0.995 482 I CA -0.576 60.785 61.300 0.101 0.000 1.306 482 I CB 0.043 38.086 38.000 0.071 0.000 1.407 482 I HN 0.160 nan 8.210 nan 0.000 0.501 483 T N 0.000 114.650 114.554 0.160 0.000 3.816 483 T HA 0.000 4.350 4.350 0.000 0.000 0.228 483 T CA 0.000 62.151 62.100 0.086 0.000 1.349 483 T CB 0.000 68.876 68.868 0.013 0.000 0.612 483 T HN 0.000 nan 8.240 nan 0.000 0.658