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 1m7w_1_A DATA FIRST_RESID 142 DATA SEQUENCE SINALLQAEV LSQQITSPIS GXXXDIRAKR IASITDVCES MKEQLLVLVE DATA SEQUENCE WAKYIPAFCE LLLDDQVALL RAHAGEHLLL GATKRSMVFK DVLLLGNDYI DATA SEQUENCE VPRHCPELAE MSRVSIRILD ELVLPFQELQ IDDNEYACLK AIIFFDPDAK DATA SEQUENCE GLSDPGKIKR LRSQVQVSLE DYINDRQYDS RGRFGELLLL LPTLQSITWQ DATA SEQUENCE MIEQIQFIKL FGMAKIDNLL QEMLLG 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 142 S HA 0.000 nan 4.470 nan 0.000 0.327 142 S C 0.000 174.632 174.600 0.053 0.000 1.055 142 S CA 0.000 58.227 58.200 0.044 0.000 1.107 142 S CB 0.000 63.226 63.200 0.044 0.000 0.593 143 I N 2.851 123.453 120.570 0.054 0.000 2.208 143 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 143 I C 2.441 178.582 176.117 0.041 0.000 1.097 143 I CA 1.435 62.760 61.300 0.041 0.000 1.363 143 I CB -0.434 37.586 38.000 0.034 0.000 1.051 143 I HN 0.440 nan 8.210 nan 0.000 0.413 144 N N 1.041 119.769 118.700 0.046 0.000 2.166 144 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 144 N C 1.901 177.433 175.510 0.035 0.000 1.019 144 N CA 1.520 54.595 53.050 0.041 0.000 0.856 144 N CB 0.039 38.550 38.487 0.040 0.000 0.993 144 N HN 0.357 nan 8.380 nan 0.000 0.426 145 A N 1.512 124.354 122.820 0.036 0.000 1.883 145 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 145 A C 2.435 180.034 177.584 0.025 0.000 1.186 145 A CA 1.104 53.159 52.037 0.029 0.000 0.624 145 A CB -0.818 18.202 19.000 0.034 0.000 0.822 145 A HN 0.294 nan 8.150 nan 0.000 0.444 146 L N -1.280 119.971 121.223 0.047 0.000 2.046 146 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 146 L C 2.534 179.469 176.870 0.109 0.000 1.077 146 L CA 1.100 55.985 54.840 0.075 0.000 0.747 146 L CB -0.575 41.560 42.059 0.127 0.000 0.896 146 L HN 0.444 nan 8.230 nan 0.000 0.432 147 L N -0.432 120.841 121.223 0.082 0.000 2.131 147 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 147 L C 2.598 179.509 176.870 0.068 0.000 1.092 147 L CA 1.730 56.621 54.840 0.085 0.000 0.759 147 L CB -0.604 41.486 42.059 0.053 0.000 0.903 147 L HN 0.256 nan 8.230 nan 0.000 0.435 148 Q N -0.472 119.348 119.800 0.034 0.000 2.123 148 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 148 Q C 2.352 178.330 176.000 -0.035 0.000 0.966 148 Q CA 1.426 57.224 55.803 -0.008 0.000 0.845 148 Q CB -0.672 28.054 28.738 -0.019 0.000 0.907 148 Q HN 0.627 nan 8.270 nan 0.000 0.439 149 A N 1.350 124.162 122.820 -0.013 0.000 1.877 149 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 149 A C 2.122 179.774 177.584 0.114 0.000 1.186 149 A CA 1.493 53.510 52.037 -0.033 0.000 0.620 149 A CB -0.325 18.527 19.000 -0.247 0.000 0.822 149 A HN 0.175 nan 8.150 nan 0.000 0.443 150 E N -0.281 120.071 120.200 0.253 0.000 2.017 150 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 150 E C 2.180 178.868 176.600 0.147 0.000 0.997 150 E CA 1.405 58.006 56.400 0.335 0.000 0.804 150 E CB -0.813 29.073 29.700 0.310 0.000 0.757 150 E HN 0.251 nan 8.360 nan 0.000 0.448 151 V N 0.871 120.830 119.914 0.074 0.000 2.469 151 V HA -0.225 3.894 4.120 -0.000 0.000 0.251 151 V C 2.412 178.479 176.094 -0.045 0.000 1.064 151 V CA 1.306 63.614 62.300 0.013 0.000 1.066 151 V CB -0.208 31.616 31.823 0.001 0.000 0.667 151 V HN 0.191 nan 8.190 nan 0.000 0.461 152 L N -0.145 121.006 121.223 -0.119 0.000 2.034 152 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 152 L C 2.783 179.524 176.870 -0.214 0.000 1.074 152 L CA 1.677 56.347 54.840 -0.284 0.000 0.748 152 L CB -0.645 41.030 42.059 -0.639 0.000 0.905 152 L HN 0.531 nan 8.230 nan 0.000 0.439 153 S N -1.063 114.586 115.700 -0.085 0.000 2.400 153 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 153 S C 1.894 176.551 174.600 0.097 0.000 1.025 153 S CA 0.927 59.215 58.200 0.147 0.000 0.993 153 S CB -0.357 63.032 63.200 0.314 0.000 0.808 153 S HN 0.379 nan 8.310 nan 0.000 0.478 154 Q N 1.000 120.837 119.800 0.062 0.000 2.123 154 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 154 Q C 2.390 178.402 176.000 0.019 0.000 0.966 154 Q CA 1.339 57.166 55.803 0.039 0.000 0.845 154 Q CB -0.479 28.276 28.738 0.029 0.000 0.907 154 Q HN 0.807 nan 8.270 nan 0.000 0.439 155 Q N 0.658 120.456 119.800 -0.003 0.000 1.993 155 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 155 Q C 2.133 178.136 176.000 0.004 0.000 0.984 155 Q CA 1.566 57.362 55.803 -0.011 0.000 0.837 155 Q CB -0.182 28.534 28.738 -0.037 0.000 0.902 155 Q HN 0.531 nan 8.270 nan 0.000 0.423 156 I N -1.108 119.468 120.570 0.011 0.000 3.241 156 I HA -0.078 4.092 4.170 -0.000 0.000 0.280 156 I C 1.457 177.605 176.117 0.051 0.000 1.320 156 I CA 1.432 62.756 61.300 0.040 0.000 1.413 156 I CB -0.375 37.673 38.000 0.079 0.000 1.060 156 I HN 0.141 nan 8.210 nan 0.000 0.500 157 T N -3.177 111.405 114.554 0.047 0.000 3.001 157 T HA 0.279 4.628 4.350 -0.000 0.000 0.251 157 T C 0.753 175.471 174.700 0.029 0.000 1.040 157 T CA -0.234 61.892 62.100 0.043 0.000 0.985 157 T CB -0.083 68.814 68.868 0.049 0.000 1.011 157 T HN 0.255 nan 8.240 nan 0.000 0.509 158 S N 3.090 118.804 115.700 0.022 0.000 2.616 158 S HA 0.557 5.027 4.470 -0.000 0.000 0.277 158 S C -2.587 172.021 174.600 0.013 0.000 1.234 158 S CA -1.034 57.175 58.200 0.015 0.000 1.028 158 S CB 0.885 64.090 63.200 0.009 0.000 0.988 158 S HN 0.213 nan 8.310 nan 0.000 0.522 159 P HA 0.079 nan 4.420 nan 0.000 0.264 159 P C -0.472 176.833 177.300 0.007 0.000 1.183 159 P CA 0.039 63.144 63.100 0.009 0.000 0.763 159 P CB 0.081 31.785 31.700 0.006 0.000 0.807 160 I N 2.357 122.931 120.570 0.008 0.000 2.872 160 I HA -0.137 4.033 4.170 -0.000 0.000 0.287 160 I C 0.346 176.465 176.117 0.004 0.000 1.197 160 I CA 0.585 61.889 61.300 0.006 0.000 1.390 160 I CB -0.818 37.187 38.000 0.007 0.000 1.400 160 I HN 0.481 nan 8.210 nan 0.000 0.544 161 S N 4.552 120.253 115.700 0.002 0.000 4.245 161 S HA -0.065 4.405 4.470 -0.000 0.000 0.783 161 S C 0.527 175.128 174.600 0.001 0.000 1.082 161 S CA 0.586 58.786 58.200 0.001 0.000 1.191 161 S CB -0.711 62.489 63.200 0.000 0.000 1.971 161 S HN 1.451 nan 8.310 nan 0.000 0.351 167 I N 0.198 120.796 120.570 0.047 0.000 4.977 167 I HA 0.077 4.247 4.170 -0.000 0.000 0.316 167 I C 1.690 177.853 176.117 0.077 0.000 1.152 167 I CA -0.216 61.144 61.300 0.101 0.000 1.432 167 I CB 0.508 38.588 38.000 0.134 0.000 1.711 167 I HN 0.041 nan 8.210 nan 0.000 0.519 168 R N 1.392 121.921 120.500 0.049 0.000 2.265 168 R HA 0.386 4.726 4.340 -0.000 0.000 0.194 168 R C 0.525 176.831 176.300 0.009 0.000 0.931 168 R CA 0.533 56.652 56.100 0.032 0.000 1.032 168 R CB 0.796 31.117 30.300 0.035 0.000 0.980 168 R HN 0.213 nan 8.270 nan 0.000 0.497 169 A N 0.886 123.707 122.820 0.002 0.000 2.842 169 A HA 0.303 4.623 4.320 -0.000 0.000 0.339 169 A C -0.127 177.440 177.584 -0.029 0.000 1.177 169 A CA -0.500 51.532 52.037 -0.009 0.000 0.797 169 A CB 0.399 19.396 19.000 -0.006 0.000 1.094 169 A HN 0.125 nan 8.150 nan 0.000 0.474 170 K N 0.282 120.656 120.400 -0.042 0.000 2.438 170 K HA 0.328 4.647 4.320 -0.000 0.000 0.206 170 K C -0.210 176.328 176.600 -0.103 0.000 1.081 170 K CA -0.357 55.880 56.287 -0.084 0.000 1.053 170 K CB 0.641 33.089 32.500 -0.087 0.000 0.908 170 K HN 0.625 nan 8.250 nan 0.000 0.556 171 R N 1.115 121.599 120.500 -0.026 0.000 1.000 171 R HA -0.077 4.263 4.340 -0.000 0.000 0.430 171 R C -1.090 175.302 176.300 0.154 0.000 1.348 171 R CA 0.112 56.243 56.100 0.052 0.000 0.950 171 R CB -0.750 29.570 30.300 0.034 0.000 3.022 171 R HN 0.127 nan 8.270 nan 0.000 0.515 172 I N 3.834 124.477 120.570 0.121 0.000 2.529 172 I HA 0.271 4.440 4.170 -0.000 0.000 0.284 172 I C 1.310 177.486 176.117 0.098 0.000 1.082 172 I CA 0.255 61.609 61.300 0.089 0.000 1.406 172 I CB 1.208 39.226 38.000 0.031 0.000 1.405 172 I HN 0.717 nan 8.210 nan 0.000 0.548 173 A N 5.429 128.264 122.820 0.025 0.000 2.371 173 A HA 0.480 4.800 4.320 -0.000 0.000 0.257 173 A C 0.247 177.739 177.584 -0.154 0.000 1.089 173 A CA -0.286 51.659 52.037 -0.152 0.000 0.794 173 A CB 0.397 19.316 19.000 -0.134 0.000 1.029 173 A HN 0.791 nan 8.150 nan 0.000 0.488 174 S N 1.064 116.628 115.700 -0.227 0.000 2.739 174 S HA 0.530 5.000 4.470 -0.000 0.000 0.306 174 S C 0.745 175.260 174.600 -0.142 0.000 1.115 174 S CA -0.497 57.615 58.200 -0.147 0.000 0.985 174 S CB 0.483 63.606 63.200 -0.129 0.000 1.133 174 S HN 0.431 nan 8.310 nan 0.000 0.541 175 I N 1.293 121.808 120.570 -0.091 0.000 2.248 175 I HA -0.166 4.003 4.170 -0.000 0.000 0.248 175 I C 2.604 178.669 176.117 -0.085 0.000 1.107 175 I CA 1.793 63.051 61.300 -0.071 0.000 1.373 175 I CB -1.225 36.753 38.000 -0.037 0.000 1.055 175 I HN 0.777 nan 8.210 nan 0.000 0.418 176 T N -0.240 114.255 114.554 -0.099 0.000 2.812 176 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 176 T C 1.571 176.183 174.700 -0.147 0.000 1.042 176 T CA 1.366 63.407 62.100 -0.098 0.000 1.140 176 T CB -0.271 68.548 68.868 -0.082 0.000 0.870 176 T HN 0.332 nan 8.240 nan 0.000 0.445 177 D N 0.925 121.172 120.400 -0.255 0.000 2.178 177 D HA -0.047 4.592 4.640 -0.000 0.000 0.201 177 D C 2.209 178.365 176.300 -0.240 0.000 0.980 177 D CA 0.657 54.414 54.000 -0.405 0.000 0.842 177 D CB -0.210 40.042 40.800 -0.914 0.000 0.948 177 D HN 0.225 nan 8.370 nan 0.000 0.472 178 V N 0.685 120.494 119.914 -0.175 0.000 2.283 178 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 178 V C 2.650 178.704 176.094 -0.066 0.000 1.039 178 V CA 1.174 63.412 62.300 -0.103 0.000 1.016 178 V CB -0.507 31.265 31.823 -0.085 0.000 0.650 178 V HN 0.263 nan 8.190 nan 0.000 0.449 179 C N -0.225 119.037 119.300 -0.062 0.000 2.437 179 C HA -0.092 4.368 4.460 -0.000 0.000 0.283 179 C C 2.621 177.591 174.990 -0.032 0.000 1.424 179 C CA 0.928 59.921 59.018 -0.041 0.000 1.782 179 C CB -1.022 26.695 27.740 -0.037 0.000 1.833 179 C HN 0.656 nan 8.230 nan 0.000 0.532 180 E N 0.279 120.455 120.200 -0.041 0.000 2.170 180 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 180 E C 2.300 178.898 176.600 -0.004 0.000 0.981 180 E CA 0.701 57.089 56.400 -0.021 0.000 0.830 180 E CB -0.025 29.659 29.700 -0.026 0.000 0.775 180 E HN 0.512 nan 8.360 nan 0.000 0.470 181 S N -0.163 115.532 115.700 -0.007 0.000 2.395 181 S HA -0.068 4.401 4.470 -0.000 0.000 0.225 181 S C 1.939 176.541 174.600 0.004 0.000 1.027 181 S CA 0.737 58.945 58.200 0.012 0.000 0.965 181 S CB -0.052 63.160 63.200 0.019 0.000 0.812 181 S HN 0.243 nan 8.310 nan 0.000 0.482 182 M N 0.947 120.543 119.600 -0.007 0.000 2.149 182 M HA -0.163 4.316 4.480 -0.000 0.000 0.261 182 M C 2.061 178.361 176.300 0.000 0.000 1.064 182 M CA 1.584 56.881 55.300 -0.005 0.000 1.102 182 M CB -0.462 32.131 32.600 -0.011 0.000 1.369 182 M HN 0.235 nan 8.290 nan 0.000 0.408 183 K N 0.464 120.865 120.400 0.001 0.000 2.009 183 K HA -0.175 4.144 4.320 -0.000 0.000 0.210 183 K C 1.807 178.414 176.600 0.011 0.000 1.049 183 K CA 1.665 57.955 56.287 0.006 0.000 0.929 183 K CB -0.333 32.170 32.500 0.006 0.000 0.714 183 K HN 0.429 nan 8.250 nan 0.000 0.440 184 E N 0.680 120.887 120.200 0.013 0.000 2.085 184 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 184 E C 2.228 178.836 176.600 0.013 0.000 0.994 184 E CA 1.019 57.429 56.400 0.017 0.000 0.801 184 E CB 0.021 29.735 29.700 0.022 0.000 0.743 184 E HN 0.250 nan 8.360 nan 0.000 0.453 185 Q N 0.041 119.845 119.800 0.007 0.000 2.230 185 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 185 Q C 2.176 178.170 176.000 -0.009 0.000 0.963 185 Q CA 0.549 56.350 55.803 -0.004 0.000 0.866 185 Q CB -0.093 28.640 28.738 -0.008 0.000 0.931 185 Q HN 0.223 nan 8.270 nan 0.000 0.452 186 L N 0.377 121.601 121.223 0.002 0.000 2.083 186 L HA -0.126 4.213 4.340 -0.000 0.000 0.209 186 L C 2.214 179.090 176.870 0.011 0.000 1.083 186 L CA 1.355 56.200 54.840 0.009 0.000 0.752 186 L CB -1.265 40.805 42.059 0.018 0.000 0.899 186 L HN 0.203 nan 8.230 nan 0.000 0.433 187 L N -0.932 120.300 121.223 0.015 0.000 1.994 187 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 187 L C 2.537 179.421 176.870 0.022 0.000 1.071 187 L CA 1.394 56.247 54.840 0.022 0.000 0.745 187 L CB -0.695 41.379 42.059 0.025 0.000 0.892 187 L HN 0.268 nan 8.230 nan 0.000 0.431 188 V N -2.101 117.823 119.914 0.018 0.000 2.759 188 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 188 V C 2.150 178.252 176.094 0.014 0.000 1.080 188 V CA 1.314 63.631 62.300 0.029 0.000 1.101 188 V CB -0.511 31.325 31.823 0.021 0.000 0.698 188 V HN 0.399 nan 8.190 nan 0.000 0.477 189 L N 0.047 121.246 121.223 -0.040 0.000 2.056 189 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 189 L C 2.598 179.442 176.870 -0.044 0.000 1.078 189 L CA 2.133 56.903 54.840 -0.117 0.000 0.749 189 L CB -0.270 41.705 42.059 -0.139 0.000 0.901 189 L HN 0.354 nan 8.230 nan 0.000 0.433 190 V N 0.006 119.912 119.914 -0.014 0.000 2.490 190 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 190 V C 2.427 178.508 176.094 -0.022 0.000 1.061 190 V CA 1.767 64.061 62.300 -0.010 0.000 1.064 190 V CB -0.412 31.429 31.823 0.030 0.000 0.670 190 V HN 0.416 nan 8.190 nan 0.000 0.461 191 E N -0.838 119.377 120.200 0.024 0.000 2.072 191 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 191 E C 1.758 178.402 176.600 0.074 0.000 0.982 191 E CA 1.325 57.749 56.400 0.039 0.000 0.803 191 E CB -0.340 29.433 29.700 0.122 0.000 0.755 191 E HN 0.654 nan 8.360 nan 0.000 0.453 192 W N 1.249 122.486 121.300 -0.107 0.000 2.301 192 W HA -0.313 4.347 4.660 -0.000 0.000 0.325 192 W C 2.207 178.587 176.519 -0.231 0.000 1.250 192 W CA 2.993 60.259 57.345 -0.132 0.000 1.261 192 W CB -0.869 28.418 29.460 -0.288 0.000 1.157 192 W HN 0.112 nan 8.180 nan 0.000 0.473 193 A N 0.417 122.978 122.820 -0.431 0.000 1.940 193 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 193 A C 1.935 179.222 177.584 -0.494 0.000 1.176 193 A CA 2.281 53.740 52.037 -0.964 0.000 0.631 193 A CB -0.902 17.147 19.000 -1.584 0.000 0.814 193 A HN 0.453 nan 8.150 nan 0.000 0.446 194 K N -1.575 118.657 120.400 -0.280 0.000 2.160 194 K HA -0.182 4.137 4.320 -0.000 0.000 0.206 194 K C 0.705 177.121 176.600 -0.306 0.000 1.047 194 K CA 1.675 57.841 56.287 -0.201 0.000 0.930 194 K CB -0.315 31.967 32.500 -0.363 0.000 0.720 194 K HN 0.657 nan 8.250 nan 0.000 0.450 195 Y N 0.260 120.491 120.300 -0.114 0.000 2.496 195 Y HA 0.138 4.688 4.550 -0.000 0.000 0.313 195 Y C 0.021 175.829 175.900 -0.154 0.000 1.184 195 Y CA -0.084 57.950 58.100 -0.109 0.000 1.275 195 Y CB 0.224 38.617 38.460 -0.112 0.000 1.103 195 Y HN -0.097 nan 8.280 nan 0.000 0.513 196 I N 1.286 121.825 120.570 -0.052 0.000 2.420 196 I HA 0.225 4.395 4.170 -0.000 0.000 0.282 196 I C -1.928 174.258 176.117 0.114 0.000 1.019 196 I CA -2.403 58.882 61.300 -0.025 0.000 1.130 196 I CB 1.735 39.656 38.000 -0.131 0.000 1.262 196 I HN -0.054 nan 8.210 nan 0.000 0.454 197 P HA -0.190 nan 4.420 nan 0.000 0.214 197 P C 1.675 179.027 177.300 0.086 0.000 1.163 197 P CA 1.874 65.017 63.100 0.073 0.000 0.889 197 P CB 0.437 32.164 31.700 0.045 0.000 0.790 198 A N -1.421 121.454 122.820 0.091 0.000 1.997 198 A HA -0.243 4.076 4.320 -0.000 0.000 0.221 198 A C 2.103 179.779 177.584 0.153 0.000 1.172 198 A CA 1.714 53.787 52.037 0.060 0.000 0.645 198 A CB -1.854 17.128 19.000 -0.029 0.000 0.813 198 A HN 0.218 nan 8.150 nan 0.000 0.454 199 F N 0.079 120.128 119.950 0.165 0.000 2.234 199 F HA -0.127 4.401 4.527 0.000 0.000 0.296 199 F C 2.257 178.127 175.800 0.117 0.000 1.089 199 F CA 1.418 59.559 58.000 0.235 0.000 1.343 199 F CB -0.446 38.712 39.000 0.264 0.000 1.040 199 F HN 0.281 nan 8.300 nan 0.000 0.498 200 C N 0.547 119.829 119.300 -0.030 0.000 2.450 200 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 200 C C 2.118 177.026 174.990 -0.137 0.000 1.335 200 C CA 0.492 59.429 59.018 -0.136 0.000 1.749 200 C CB -1.324 26.416 27.740 -0.001 0.000 1.963 200 C HN 0.427 nan 8.230 nan 0.000 0.501 201 E N 0.743 120.896 120.200 -0.080 0.000 2.461 201 E HA 0.095 4.445 4.350 -0.000 0.000 0.196 201 E C -0.029 176.513 176.600 -0.096 0.000 1.129 201 E CA 0.266 56.624 56.400 -0.070 0.000 0.902 201 E CB -0.057 29.618 29.700 -0.043 0.000 0.963 201 E HN 0.658 nan 8.360 nan 0.000 0.503 202 L N 0.980 122.105 121.223 -0.162 0.000 2.333 202 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 202 L C 0.088 176.860 176.870 -0.164 0.000 1.010 202 L CA -1.306 53.439 54.840 -0.159 0.000 0.818 202 L CB 1.202 43.154 42.059 -0.179 0.000 1.306 202 L HN -0.042 nan 8.230 nan 0.000 0.430 203 L N 1.650 122.809 121.223 -0.106 0.000 2.529 203 L HA -0.114 4.226 4.340 -0.000 0.000 0.287 203 L C 1.311 178.124 176.870 -0.095 0.000 1.241 203 L CA 0.431 55.222 54.840 -0.081 0.000 0.857 203 L CB -0.210 41.819 42.059 -0.050 0.000 1.113 203 L HN 0.636 nan 8.230 nan 0.000 0.504 204 L N 2.609 123.791 121.223 -0.068 0.000 1.971 204 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 204 L C 1.649 178.507 176.870 -0.021 0.000 1.072 204 L CA 1.841 56.651 54.840 -0.050 0.000 0.758 204 L CB -0.521 41.524 42.059 -0.023 0.000 0.889 204 L HN 0.854 nan 8.230 nan 0.000 0.433 205 D N -2.094 118.300 120.400 -0.010 0.000 3.008 205 D HA -0.015 4.625 4.640 -0.000 0.000 0.242 205 D C 0.112 176.417 176.300 0.008 0.000 1.222 205 D CA 0.233 54.239 54.000 0.009 0.000 0.883 205 D CB 0.234 41.040 40.800 0.009 0.000 1.110 205 D HN 0.423 nan 8.370 nan 0.000 0.455 206 D N -0.412 119.988 120.400 0.000 0.000 2.186 206 D HA -0.020 4.620 4.640 -0.000 0.000 0.316 206 D C 1.701 178.016 176.300 0.026 0.000 1.071 206 D CA 0.067 54.068 54.000 0.001 0.000 0.869 206 D CB 0.561 41.343 40.800 -0.029 0.000 1.623 206 D HN 0.035 nan 8.370 nan 0.000 0.531 207 Q N 0.089 119.891 119.800 0.005 0.000 2.187 207 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 207 Q C 1.816 178.011 176.000 0.326 0.000 0.957 207 Q CA 0.904 56.778 55.803 0.118 0.000 0.857 207 Q CB 0.621 29.255 28.738 -0.173 0.000 0.929 207 Q HN 0.144 nan 8.270 nan 0.000 0.453 208 V N 0.891 120.912 119.914 0.177 0.000 2.453 208 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 208 V C 2.228 178.406 176.094 0.139 0.000 1.048 208 V CA 1.603 64.001 62.300 0.163 0.000 1.049 208 V CB -0.924 30.958 31.823 0.097 0.000 0.672 208 V HN 0.334 nan 8.190 nan 0.000 0.457 209 A N 0.512 123.392 122.820 0.100 0.000 1.835 209 A HA -0.164 4.155 4.320 -0.000 0.000 0.215 209 A C 2.215 179.850 177.584 0.085 0.000 1.199 209 A CA 1.933 54.014 52.037 0.073 0.000 0.615 209 A CB -0.713 18.315 19.000 0.047 0.000 0.838 209 A HN 0.464 nan 8.150 nan 0.000 0.444 210 L N -0.600 120.656 121.223 0.054 0.000 2.079 210 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 210 L C 2.647 179.585 176.870 0.113 0.000 1.081 210 L CA 1.032 55.811 54.840 -0.101 0.000 0.752 210 L CB -0.646 41.128 42.059 -0.475 0.000 0.896 210 L HN 0.402 nan 8.230 nan 0.000 0.433 211 L N -0.499 120.931 121.223 0.344 0.000 1.961 211 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 211 L C 2.803 179.848 176.870 0.290 0.000 1.072 211 L CA 1.434 56.556 54.840 0.470 0.000 0.749 211 L CB -0.383 41.895 42.059 0.365 0.000 0.889 211 L HN 0.152 nan 8.230 nan 0.000 0.432 212 R N -0.223 120.384 120.500 0.178 0.000 2.200 212 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 212 R C 2.271 178.601 176.300 0.049 0.000 1.127 212 R CA 1.126 57.282 56.100 0.094 0.000 0.989 212 R CB -0.530 29.804 30.300 0.056 0.000 0.869 212 R HN 0.411 nan 8.270 nan 0.000 0.459 213 A N 0.075 122.948 122.820 0.089 0.000 1.908 213 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 213 A C 0.627 178.051 177.584 -0.267 0.000 1.181 213 A CA 1.584 53.627 52.037 0.011 0.000 0.627 213 A CB -0.175 18.970 19.000 0.242 0.000 0.818 213 A HN 0.426 nan 8.150 nan 0.000 0.445 214 H N -2.827 116.264 119.070 0.035 0.000 2.907 214 H HA 0.518 5.073 4.556 -0.001 0.000 0.233 214 H C 1.191 176.459 175.328 -0.100 0.000 1.285 214 H CA -0.103 55.912 56.048 -0.055 0.000 0.981 214 H CB 0.007 29.675 29.762 -0.157 0.000 2.255 214 H HN 0.363 nan 8.280 nan 0.000 0.601 215 A N 0.460 123.328 122.820 0.080 0.000 1.940 215 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 215 A C 2.563 180.175 177.584 0.048 0.000 1.176 215 A CA 1.925 54.023 52.037 0.101 0.000 0.631 215 A CB -0.911 18.137 19.000 0.079 0.000 0.814 215 A HN 0.568 nan 8.150 nan 0.000 0.446 216 G N -0.421 108.388 108.800 0.016 0.000 2.480 216 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 216 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 216 G C 1.331 176.240 174.900 0.014 0.000 1.200 216 G CA 1.236 46.346 45.100 0.017 0.000 0.782 216 G HN 0.535 nan 8.290 nan 0.000 0.554 217 E N 0.014 120.214 120.200 0.000 0.000 2.114 217 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 217 E C 2.116 178.690 176.600 -0.042 0.000 1.008 217 E CA 1.501 57.882 56.400 -0.032 0.000 0.810 217 E CB -0.391 29.276 29.700 -0.055 0.000 0.739 217 E HN 0.760 nan 8.360 nan 0.000 0.456 218 H N -0.420 118.625 119.070 -0.042 0.000 2.321 218 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 218 H C 2.095 177.366 175.328 -0.096 0.000 1.087 218 H CA 1.068 57.035 56.048 -0.136 0.000 1.319 218 H CB -0.037 29.595 29.762 -0.216 0.000 1.379 218 H HN 0.070 nan 8.280 nan 0.000 0.501 219 L N 0.371 121.633 121.223 0.065 0.000 2.042 219 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 219 L C 2.348 179.222 176.870 0.006 0.000 1.076 219 L CA 0.953 55.805 54.840 0.021 0.000 0.749 219 L CB -0.403 41.663 42.059 0.012 0.000 0.893 219 L HN 0.332 nan 8.230 nan 0.000 0.432 220 L N -0.736 120.488 121.223 0.001 0.000 2.017 220 L HA -0.250 4.089 4.340 -0.000 0.000 0.208 220 L C 2.597 179.444 176.870 -0.039 0.000 1.073 220 L CA 1.213 56.037 54.840 -0.026 0.000 0.745 220 L CB -0.435 41.608 42.059 -0.028 0.000 0.894 220 L HN 0.293 nan 8.230 nan 0.000 0.432 221 L N -0.231 120.990 121.223 -0.003 0.000 1.971 221 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 221 L C 2.596 179.547 176.870 0.136 0.000 1.072 221 L CA 1.848 56.719 54.840 0.051 0.000 0.758 221 L CB -0.999 41.103 42.059 0.072 0.000 0.889 221 L HN 0.342 nan 8.230 nan 0.000 0.433 222 G N -1.032 107.846 108.800 0.130 0.000 2.469 222 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.219 222 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.219 222 G C 1.634 176.547 174.900 0.022 0.000 1.150 222 G CA 0.988 46.154 45.100 0.111 0.000 0.763 222 G HN 0.570 nan 8.290 nan 0.000 0.561 223 A N 0.336 123.150 122.820 -0.009 0.000 1.898 223 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 223 A C 2.637 180.180 177.584 -0.070 0.000 1.181 223 A CA 2.742 54.758 52.037 -0.035 0.000 0.620 223 A CB -1.117 17.859 19.000 -0.040 0.000 0.819 223 A HN 0.590 nan 8.150 nan 0.000 0.442 224 T N -1.655 112.809 114.554 -0.149 0.000 2.867 224 T HA -0.157 4.192 4.350 -0.000 0.000 0.268 224 T C 1.914 176.488 174.700 -0.211 0.000 1.057 224 T CA 1.972 63.902 62.100 -0.283 0.000 1.136 224 T CB -0.210 68.282 68.868 -0.627 0.000 0.874 224 T HN 0.344 nan 8.240 nan 0.000 0.466 225 K N 1.386 121.731 120.400 -0.092 0.000 2.057 225 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 225 K C 2.429 179.028 176.600 -0.001 0.000 1.050 225 K CA 1.171 57.491 56.287 0.054 0.000 0.935 225 K CB -0.433 31.972 32.500 -0.159 0.000 0.715 225 K HN 0.454 nan 8.250 nan 0.000 0.439 226 R N -0.534 119.957 120.500 -0.015 0.000 2.323 226 R HA 0.091 4.431 4.340 -0.000 0.000 0.198 226 R C 0.345 176.722 176.300 0.129 0.000 0.988 226 R CA 1.016 57.135 56.100 0.031 0.000 1.041 226 R CB 0.132 30.445 30.300 0.020 0.000 0.926 226 R HN 0.095 nan 8.270 nan 0.000 0.476 227 S N 0.092 115.861 115.700 0.115 0.000 2.604 227 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 227 S C 1.282 176.012 174.600 0.216 0.000 1.043 227 S CA -0.265 58.067 58.200 0.220 0.000 0.997 227 S CB 0.528 63.778 63.200 0.083 0.000 0.956 227 S HN 0.438 nan 8.310 nan 0.000 0.535 228 M N 1.298 120.980 119.600 0.137 0.000 2.706 228 M HA 0.055 4.535 4.480 -0.000 0.000 0.251 228 M C 1.496 177.842 176.300 0.076 0.000 1.070 228 M CA 1.014 56.395 55.300 0.136 0.000 1.073 228 M CB -0.740 31.993 32.600 0.223 0.000 1.449 228 M HN 0.199 nan 8.290 nan 0.000 0.531 229 V N -2.782 117.146 119.914 0.023 0.000 3.590 229 V HA 0.308 4.427 4.120 -0.000 0.000 0.265 229 V C 0.469 176.403 176.094 -0.267 0.000 1.239 229 V CA -0.117 62.082 62.300 -0.168 0.000 1.117 229 V CB -0.731 30.896 31.823 -0.327 0.000 0.818 229 V HN 0.319 nan 8.190 nan 0.000 0.451 230 F N 0.553 120.507 119.950 0.007 0.000 2.452 230 F HA 0.735 5.262 4.527 -0.001 0.000 0.353 230 F C 0.429 176.233 175.800 0.007 0.000 1.089 230 F CA -0.942 57.061 58.000 0.005 0.000 1.080 230 F CB 0.816 39.817 39.000 0.002 0.000 1.399 230 F HN -0.275 nan 8.300 nan 0.000 0.492 231 K N 1.036 121.583 120.400 0.245 0.000 2.545 231 K HA 0.198 4.517 4.320 -0.000 0.000 0.252 231 K C -1.301 175.356 176.600 0.095 0.000 0.948 231 K CA -0.318 56.045 56.287 0.127 0.000 0.827 231 K CB 1.023 33.575 32.500 0.087 0.000 1.128 231 K HN 0.646 nan 8.250 nan 0.000 0.429 232 D N 1.015 121.455 120.400 0.066 0.000 2.870 232 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 232 D C -0.767 175.544 176.300 0.018 0.000 1.147 232 D CA 0.928 54.951 54.000 0.039 0.000 0.757 232 D CB -0.984 39.839 40.800 0.037 0.000 1.091 232 D HN 0.260 nan 8.370 nan 0.000 0.429 233 V N -0.415 119.502 119.914 0.005 0.000 2.932 233 V HA 0.542 4.661 4.120 -0.000 0.000 0.307 233 V C 0.108 176.129 176.094 -0.121 0.000 1.147 233 V CA -0.934 61.316 62.300 -0.082 0.000 0.951 233 V CB 2.836 34.554 31.823 -0.175 0.000 1.031 233 V HN 0.024 nan 8.190 nan 0.000 0.426 234 L N 3.899 125.033 121.223 -0.148 0.000 2.341 234 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 234 L C -1.112 175.644 176.870 -0.189 0.000 1.005 234 L CA -0.701 54.060 54.840 -0.131 0.000 0.818 234 L CB 1.963 43.975 42.059 -0.078 0.000 1.259 234 L HN 0.497 nan 8.230 nan 0.000 0.418 235 L N 4.532 125.642 121.223 -0.189 0.000 2.287 235 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 235 L C -0.437 176.402 176.870 -0.052 0.000 1.022 235 L CA -0.007 54.734 54.840 -0.166 0.000 0.814 235 L CB 1.168 43.114 42.059 -0.189 0.000 1.217 235 L HN 0.409 nan 8.230 nan 0.000 0.420 236 L N 4.020 125.232 121.223 -0.020 0.000 2.456 236 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 236 L C 1.581 178.465 176.870 0.025 0.000 1.162 236 L CA 0.012 54.859 54.840 0.011 0.000 0.808 236 L CB 0.599 42.681 42.059 0.039 0.000 1.136 236 L HN 0.804 nan 8.230 nan 0.000 0.466 237 G N 0.378 109.193 108.800 0.025 0.000 2.559 237 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 237 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 237 G C 0.778 175.701 174.900 0.037 0.000 1.126 237 G CA 0.281 45.396 45.100 0.026 0.000 0.778 237 G HN 0.772 nan 8.290 nan 0.000 0.543 238 N N 0.100 118.840 118.700 0.066 0.000 2.453 238 N HA 0.171 4.911 4.740 -0.000 0.000 0.270 238 N C -0.106 175.460 175.510 0.093 0.000 1.195 238 N CA 0.091 53.195 53.050 0.091 0.000 0.902 238 N CB 0.308 38.879 38.487 0.140 0.000 1.186 238 N HN 0.138 nan 8.380 nan 0.000 0.510 239 D N -0.367 120.051 120.400 0.030 0.000 3.439 239 D HA -0.256 4.383 4.640 -0.000 0.000 0.238 239 D C -1.187 175.143 176.300 0.049 0.000 1.727 239 D CA 1.184 55.160 54.000 -0.040 0.000 1.145 239 D CB -0.810 39.890 40.800 -0.167 0.000 0.764 239 D HN 0.279 nan 8.370 nan 0.000 0.938 240 Y N -2.469 117.804 120.300 -0.045 0.000 2.557 240 Y HA -0.138 4.412 4.550 -0.001 0.000 0.028 240 Y C 0.477 176.328 175.900 -0.083 0.000 1.751 240 Y CA 0.914 58.982 58.100 -0.054 0.000 1.382 240 Y CB -0.799 37.636 38.460 -0.041 0.000 2.030 240 Y HN 0.517 nan 8.280 nan 0.000 0.262 241 I N 0.019 120.637 120.570 0.080 0.000 2.797 241 I HA 0.901 5.071 4.170 -0.000 0.000 0.307 241 I C -0.837 175.261 176.117 -0.031 0.000 1.033 241 I CA -1.366 59.910 61.300 -0.040 0.000 1.071 241 I CB 2.324 40.245 38.000 -0.130 0.000 1.255 241 I HN 0.218 nan 8.210 nan 0.000 0.445 242 V N 4.415 124.289 119.914 -0.067 0.000 2.325 242 V HA 0.408 4.528 4.120 -0.000 0.000 0.280 242 V C -2.296 173.761 176.094 -0.062 0.000 1.016 242 V CA -1.445 60.821 62.300 -0.058 0.000 0.818 242 V CB 0.877 32.666 31.823 -0.058 0.000 1.019 242 V HN 0.672 nan 8.190 nan 0.000 0.434 243 P HA 0.250 nan 4.420 nan 0.000 0.272 243 P C 0.874 178.168 177.300 -0.009 0.000 1.230 243 P CA -0.342 62.744 63.100 -0.023 0.000 0.788 243 P CB 0.899 32.601 31.700 0.005 0.000 0.949 244 R N 1.212 121.722 120.500 0.017 0.000 2.091 244 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 244 R C 0.467 176.801 176.300 0.057 0.000 1.136 244 R CA 1.473 57.591 56.100 0.030 0.000 0.959 244 R CB -0.460 29.867 30.300 0.045 0.000 0.856 244 R HN 0.563 nan 8.270 nan 0.000 0.437 245 H N -0.672 118.388 119.070 -0.016 0.000 2.741 245 H HA 0.217 4.773 4.556 -0.000 0.000 0.282 245 H C -1.537 173.781 175.328 -0.016 0.000 1.122 245 H CA -0.706 55.333 56.048 -0.014 0.000 1.293 245 H CB 0.723 30.479 29.762 -0.010 0.000 1.415 245 H HN 0.173 nan 8.280 nan 0.000 0.472 246 C N 9.053 128.154 119.300 -0.331 0.000 3.002 246 C HA 0.331 4.791 4.460 -0.000 0.000 0.248 246 C C -1.649 173.171 174.990 -0.283 0.000 1.153 246 C CA -1.591 57.279 59.018 -0.246 0.000 1.502 246 C CB -0.336 27.330 27.740 -0.124 0.000 1.805 246 C HN 0.772 nan 8.230 nan 0.000 0.450 247 P HA -0.143 nan 4.420 nan 0.000 0.220 247 P C 1.460 178.692 177.300 -0.115 0.000 1.148 247 P CA 1.285 64.251 63.100 -0.224 0.000 0.803 247 P CB 0.063 31.665 31.700 -0.163 0.000 0.782 248 E N -0.405 119.739 120.200 -0.093 0.000 2.472 248 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 248 E C 1.293 177.856 176.600 -0.060 0.000 1.046 248 E CA 0.862 57.227 56.400 -0.059 0.000 0.871 248 E CB -0.634 29.040 29.700 -0.045 0.000 0.806 248 E HN 0.363 nan 8.360 nan 0.000 0.533 249 L N 0.171 121.347 121.223 -0.077 0.000 3.086 249 L HA 0.324 4.664 4.340 -0.000 0.000 0.274 249 L C 0.512 177.340 176.870 -0.069 0.000 1.184 249 L CA -0.286 54.514 54.840 -0.067 0.000 1.002 249 L CB 0.420 42.436 42.059 -0.072 0.000 1.383 249 L HN -0.052 nan 8.230 nan 0.000 0.582 250 A N 1.437 124.208 122.820 -0.082 0.000 2.219 250 A HA -0.196 4.124 4.320 -0.000 0.000 0.315 250 A C 1.167 178.710 177.584 -0.067 0.000 0.856 250 A CA 1.189 53.179 52.037 -0.078 0.000 1.357 250 A CB -0.116 18.848 19.000 -0.060 0.000 0.666 250 A HN 0.630 nan 8.150 nan 0.000 0.278 251 E N -0.345 119.813 120.200 -0.070 0.000 4.756 251 E HA -0.295 4.055 4.350 -0.000 0.000 0.242 251 E C 0.851 177.405 176.600 -0.077 0.000 0.834 251 E CA 2.275 58.631 56.400 -0.073 0.000 2.024 251 E CB -1.869 27.779 29.700 -0.086 0.000 1.768 251 E HN 0.875 nan 8.360 nan 0.000 0.481 252 M N 0.978 120.535 119.600 -0.072 0.000 2.558 252 M HA 0.059 4.539 4.480 -0.000 0.000 0.255 252 M C 1.806 178.070 176.300 -0.059 0.000 1.113 252 M CA 1.382 56.643 55.300 -0.064 0.000 1.097 252 M CB 0.096 32.664 32.600 -0.053 0.000 1.426 252 M HN 0.259 nan 8.290 nan 0.000 0.488 253 S N -0.603 115.058 115.700 -0.066 0.000 2.515 253 S HA -0.051 4.418 4.470 -0.000 0.000 0.231 253 S C 1.839 176.410 174.600 -0.049 0.000 0.987 253 S CA 0.393 58.554 58.200 -0.065 0.000 0.936 253 S CB -0.384 62.764 63.200 -0.086 0.000 0.766 253 S HN 0.488 nan 8.310 nan 0.000 0.528 254 R N 0.619 121.090 120.500 -0.048 0.000 2.096 254 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 254 R C 2.149 178.429 176.300 -0.033 0.000 1.127 254 R CA 1.407 57.484 56.100 -0.038 0.000 0.968 254 R CB -0.752 29.523 30.300 -0.042 0.000 0.861 254 R HN 0.359 nan 8.270 nan 0.000 0.440 255 V N 0.701 120.593 119.914 -0.036 0.000 2.358 255 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 255 V C 2.165 178.239 176.094 -0.033 0.000 1.047 255 V CA 1.929 64.211 62.300 -0.030 0.000 1.035 255 V CB -0.295 31.511 31.823 -0.028 0.000 0.658 255 V HN 0.308 nan 8.190 nan 0.000 0.452 256 S N 0.306 115.983 115.700 -0.038 0.000 2.351 256 S HA -0.183 4.287 4.470 -0.000 0.000 0.220 256 S C 1.907 176.488 174.600 -0.033 0.000 1.035 256 S CA 1.927 60.104 58.200 -0.039 0.000 1.031 256 S CB -0.439 62.735 63.200 -0.043 0.000 0.928 256 S HN 0.502 nan 8.310 nan 0.000 0.433 257 I N 1.375 121.929 120.570 -0.027 0.000 2.194 257 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 257 I C 2.746 178.852 176.117 -0.019 0.000 1.093 257 I CA 1.357 62.647 61.300 -0.017 0.000 1.355 257 I CB -0.358 37.635 38.000 -0.011 0.000 1.046 257 I HN 0.207 nan 8.210 nan 0.000 0.413 258 R N 0.477 120.963 120.500 -0.023 0.000 2.092 258 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 258 R C 2.364 178.645 176.300 -0.032 0.000 1.119 258 R CA 1.237 57.323 56.100 -0.024 0.000 0.970 258 R CB -0.289 29.997 30.300 -0.024 0.000 0.864 258 R HN 0.356 nan 8.270 nan 0.000 0.440 259 I N 1.011 121.558 120.570 -0.039 0.000 2.163 259 I HA -0.331 3.838 4.170 -0.000 0.000 0.243 259 I C 2.256 178.337 176.117 -0.059 0.000 1.085 259 I CA 1.422 62.687 61.300 -0.058 0.000 1.347 259 I CB -0.247 37.715 38.000 -0.063 0.000 1.044 259 I HN 0.148 nan 8.210 nan 0.000 0.408 260 L N 0.233 121.433 121.223 -0.039 0.000 1.970 260 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 260 L C 2.266 179.129 176.870 -0.011 0.000 1.071 260 L CA 1.569 56.396 54.840 -0.023 0.000 0.751 260 L CB -0.755 41.299 42.059 -0.009 0.000 0.889 260 L HN 0.280 nan 8.230 nan 0.000 0.432 261 D N -0.391 120.004 120.400 -0.008 0.000 2.144 261 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 261 D C 2.025 178.326 176.300 0.003 0.000 0.978 261 D CA 1.313 55.313 54.000 0.001 0.000 0.833 261 D CB -0.014 40.785 40.800 -0.001 0.000 0.961 261 D HN 0.502 nan 8.370 nan 0.000 0.470 262 E N -0.509 119.686 120.200 -0.008 0.000 2.251 262 E HA 0.142 4.492 4.350 -0.000 0.000 0.194 262 E C 2.087 178.687 176.600 0.000 0.000 0.964 262 E CA 0.068 56.465 56.400 -0.004 0.000 0.868 262 E CB 0.589 30.280 29.700 -0.016 0.000 0.828 262 E HN 0.177 nan 8.360 nan 0.000 0.481 263 L N -0.085 121.116 121.223 -0.038 0.000 2.347 263 L HA 0.046 4.386 4.340 -0.000 0.000 0.196 263 L C 2.281 179.076 176.870 -0.125 0.000 1.072 263 L CA 0.198 54.980 54.840 -0.097 0.000 0.817 263 L CB -0.086 41.851 42.059 -0.203 0.000 1.029 263 L HN -0.042 nan 8.230 nan 0.000 0.478 264 V N 0.486 120.327 119.914 -0.121 0.000 2.270 264 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 264 V C 2.435 178.587 176.094 0.096 0.000 1.043 264 V CA 1.644 63.919 62.300 -0.041 0.000 1.014 264 V CB -0.300 31.507 31.823 -0.028 0.000 0.645 264 V HN 0.278 nan 8.190 nan 0.000 0.447 265 L N -0.243 121.019 121.223 0.065 0.000 1.997 265 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 265 L C 0.117 177.053 176.870 0.109 0.000 1.074 265 L CA 2.340 57.225 54.840 0.075 0.000 0.763 265 L CB -1.565 40.522 42.059 0.046 0.000 0.890 265 L HN 0.349 nan 8.230 nan 0.000 0.434 266 P HA -0.190 nan 4.420 nan 0.000 0.215 266 P C 1.476 178.895 177.300 0.199 0.000 1.153 266 P CA 1.387 64.574 63.100 0.145 0.000 0.853 266 P CB -0.051 31.745 31.700 0.160 0.000 0.788 267 F N 0.248 120.211 119.950 0.021 0.000 2.065 267 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 267 F C 2.388 178.197 175.800 0.015 0.000 1.112 267 F CA 1.618 59.634 58.000 0.028 0.000 1.212 267 F CB -1.392 37.629 39.000 0.036 0.000 0.975 267 F HN -0.005 nan 8.300 nan 0.000 0.476 268 Q N -0.675 119.245 119.800 0.200 0.000 2.226 268 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 268 Q C 2.012 178.035 176.000 0.039 0.000 0.975 268 Q CA 1.646 57.506 55.803 0.095 0.000 0.866 268 Q CB -0.247 28.541 28.738 0.083 0.000 0.915 268 Q HN 0.550 nan 8.270 nan 0.000 0.440 269 E N 0.175 120.399 120.200 0.040 0.000 2.086 269 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 269 E C 1.670 178.256 176.600 -0.022 0.000 0.975 269 E CA 0.441 56.846 56.400 0.007 0.000 0.813 269 E CB 0.262 29.973 29.700 0.018 0.000 0.768 269 E HN 0.258 nan 8.360 nan 0.000 0.457 270 L N 0.584 121.791 121.223 -0.026 0.000 2.558 270 L HA 0.029 4.368 4.340 -0.000 0.000 0.225 270 L C 0.099 176.919 176.870 -0.083 0.000 1.128 270 L CA 0.006 54.814 54.840 -0.053 0.000 0.868 270 L CB 0.180 42.208 42.059 -0.051 0.000 1.006 270 L HN 0.092 nan 8.230 nan 0.000 0.454 271 Q N 1.012 120.764 119.800 -0.080 0.000 2.453 271 Q HA -0.186 4.154 4.340 -0.000 0.000 0.330 271 Q C -0.073 175.862 176.000 -0.108 0.000 1.417 271 Q CA 0.770 56.523 55.803 -0.083 0.000 0.902 271 Q CB -1.759 26.925 28.738 -0.090 0.000 1.154 271 Q HN 0.468 nan 8.270 nan 0.000 0.395 272 I N 2.087 122.531 120.570 -0.211 0.000 2.821 272 I HA -0.164 4.005 4.170 -0.000 0.000 0.294 272 I C 1.162 177.200 176.117 -0.131 0.000 1.210 272 I CA 0.560 61.708 61.300 -0.253 0.000 1.430 272 I CB 0.245 37.867 38.000 -0.630 0.000 1.356 272 I HN 0.237 nan 8.210 nan 0.000 0.563 273 D N 4.319 124.697 120.400 -0.035 0.000 2.229 273 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 273 D C 0.458 176.773 176.300 0.025 0.000 1.027 273 D CA -0.679 53.330 54.000 0.014 0.000 0.923 273 D CB 0.913 41.763 40.800 0.084 0.000 1.174 273 D HN 0.348 nan 8.370 nan 0.000 0.443 274 D N 0.281 120.699 120.400 0.030 0.000 2.220 274 D HA -0.215 4.424 4.640 -0.000 0.000 0.198 274 D C 1.211 177.553 176.300 0.070 0.000 1.001 274 D CA 1.207 55.241 54.000 0.056 0.000 0.875 274 D CB -0.016 40.802 40.800 0.030 0.000 0.921 274 D HN 0.389 nan 8.370 nan 0.000 0.454 275 N N 0.346 119.038 118.700 -0.013 0.000 2.135 275 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 275 N C 1.691 177.083 175.510 -0.197 0.000 1.027 275 N CA 0.733 53.692 53.050 -0.152 0.000 0.849 275 N CB -0.165 38.085 38.487 -0.395 0.000 1.002 275 N HN 0.392 nan 8.380 nan 0.000 0.425 276 E N 0.168 120.264 120.200 -0.174 0.000 2.051 276 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 276 E C 1.784 178.376 176.600 -0.013 0.000 0.991 276 E CA 0.847 57.184 56.400 -0.104 0.000 0.799 276 E CB -0.291 29.384 29.700 -0.041 0.000 0.748 276 E HN 0.375 nan 8.360 nan 0.000 0.449 277 Y N 1.263 121.517 120.300 -0.078 0.000 2.193 277 Y HA -0.319 4.231 4.550 -0.000 0.000 0.285 277 Y C 2.096 178.002 175.900 0.011 0.000 1.166 277 Y CA 1.564 59.649 58.100 -0.025 0.000 1.181 277 Y CB -0.291 38.166 38.460 -0.004 0.000 0.976 277 Y HN 0.025 nan 8.280 nan 0.000 0.520 278 A N -0.834 122.018 122.820 0.054 0.000 1.873 278 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 278 A C 2.372 179.973 177.584 0.028 0.000 1.186 278 A CA 1.594 53.658 52.037 0.044 0.000 0.616 278 A CB -1.555 17.526 19.000 0.134 0.000 0.823 278 A HN 0.631 nan 8.150 nan 0.000 0.442 279 C N -0.753 118.557 119.300 0.017 0.000 2.413 279 C HA -0.097 4.362 4.460 -0.000 0.000 0.276 279 C C 2.632 177.659 174.990 0.061 0.000 1.236 279 C CA 1.054 60.109 59.018 0.063 0.000 1.735 279 C CB -1.574 26.191 27.740 0.042 0.000 2.031 279 C HN 0.633 nan 8.230 nan 0.000 0.474 280 L N 0.536 121.749 121.223 -0.017 0.000 2.012 280 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 280 L C 2.682 179.522 176.870 -0.050 0.000 1.073 280 L CA 1.803 56.622 54.840 -0.035 0.000 0.748 280 L CB -0.603 41.412 42.059 -0.074 0.000 0.891 280 L HN 0.384 nan 8.230 nan 0.000 0.431 281 K N -0.414 119.879 120.400 -0.179 0.000 2.152 281 K HA -0.205 4.114 4.320 -0.000 0.000 0.206 281 K C 1.961 178.605 176.600 0.075 0.000 1.048 281 K CA 1.353 57.503 56.287 -0.228 0.000 0.933 281 K CB -0.019 32.099 32.500 -0.636 0.000 0.721 281 K HN 0.351 nan 8.250 nan 0.000 0.447 282 A N 0.670 123.628 122.820 0.228 0.000 1.878 282 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 282 A C 1.980 179.761 177.584 0.328 0.000 1.192 282 A CA 0.829 53.100 52.037 0.390 0.000 0.619 282 A CB -0.351 18.896 19.000 0.412 0.000 0.837 282 A HN 0.255 nan 8.150 nan 0.000 0.446 283 I N -0.052 120.658 120.570 0.233 0.000 2.286 283 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 283 I C 2.227 178.404 176.117 0.100 0.000 1.115 283 I CA 1.142 62.553 61.300 0.185 0.000 1.392 283 I CB -0.303 37.765 38.000 0.113 0.000 1.065 283 I HN 0.326 nan 8.210 nan 0.000 0.418 284 I N -0.159 120.440 120.570 0.047 0.000 2.110 284 I HA -0.308 3.862 4.170 -0.000 0.000 0.236 284 I C 2.487 178.539 176.117 -0.109 0.000 1.068 284 I CA 1.351 62.589 61.300 -0.103 0.000 1.333 284 I CB -0.488 37.419 38.000 -0.156 0.000 1.054 284 I HN 0.089 nan 8.210 nan 0.000 0.402 285 F N 2.031 121.919 119.950 -0.103 0.000 2.063 285 F HA -0.248 4.278 4.527 -0.000 0.000 0.298 285 F C 1.168 176.882 175.800 -0.143 0.000 1.105 285 F CA 1.223 59.170 58.000 -0.088 0.000 1.215 285 F CB -0.615 38.375 39.000 -0.017 0.000 0.972 285 F HN -0.129 nan 8.300 nan 0.000 0.483 286 F N 1.553 121.573 119.950 0.116 0.000 2.679 286 F HA 0.174 4.700 4.527 -0.000 0.000 0.351 286 F C 0.021 175.794 175.800 -0.045 0.000 1.279 286 F CA -0.784 57.200 58.000 -0.027 0.000 1.227 286 F CB -0.975 38.065 39.000 0.068 0.000 1.623 286 F HN -0.108 nan 8.300 nan 0.000 0.666 287 D N 4.080 124.505 120.400 0.042 0.000 2.392 287 D HA 0.246 4.886 4.640 -0.000 0.000 0.228 287 D C -1.577 174.762 176.300 0.065 0.000 1.074 287 D CA -2.444 51.569 54.000 0.020 0.000 0.838 287 D CB 1.716 42.478 40.800 -0.063 0.000 1.067 287 D HN 0.057 nan 8.370 nan 0.000 0.511 288 P HA -0.091 nan 4.420 nan 0.000 0.220 288 P C 0.180 177.514 177.300 0.056 0.000 1.148 288 P CA 0.766 63.898 63.100 0.054 0.000 0.803 288 P CB 0.438 32.164 31.700 0.043 0.000 0.782 289 D N 0.097 120.538 120.400 0.068 0.000 2.363 289 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 289 D C 1.093 177.445 176.300 0.088 0.000 1.020 289 D CA 0.229 54.272 54.000 0.073 0.000 0.892 289 D CB -0.351 40.497 40.800 0.080 0.000 0.900 289 D HN 0.162 nan 8.370 nan 0.000 0.531 290 A N 0.893 123.776 122.820 0.104 0.000 2.507 290 A HA 0.077 4.397 4.320 -0.000 0.000 0.235 290 A C 0.451 178.072 177.584 0.062 0.000 1.070 290 A CA 0.111 52.212 52.037 0.107 0.000 0.768 290 A CB 0.299 19.365 19.000 0.110 0.000 1.011 290 A HN -0.061 nan 8.150 nan 0.000 0.502 291 K N 0.272 120.699 120.400 0.046 0.000 2.205 291 K HA 0.508 4.827 4.320 -0.000 0.000 0.279 291 K C 0.939 177.555 176.600 0.026 0.000 1.027 291 K CA 0.845 57.149 56.287 0.029 0.000 0.932 291 K CB 1.062 33.571 32.500 0.015 0.000 1.032 291 K HN 1.428 nan 8.250 nan 0.000 0.466 292 G N 2.050 110.863 108.800 0.021 0.000 2.157 292 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.239 292 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.239 292 G C -0.140 174.770 174.900 0.018 0.000 0.982 292 G CA -0.547 44.564 45.100 0.018 0.000 0.650 292 G HN 0.452 nan 8.290 nan 0.000 0.527 293 L N 1.773 123.008 121.223 0.020 0.000 2.433 293 L HA 0.324 4.663 4.340 -0.000 0.000 0.275 293 L C 1.973 178.848 176.870 0.009 0.000 1.128 293 L CA 0.439 55.289 54.840 0.017 0.000 0.875 293 L CB 1.328 43.401 42.059 0.024 0.000 1.171 293 L HN 0.258 nan 8.230 nan 0.000 0.463 294 S N 1.982 117.683 115.700 0.002 0.000 2.382 294 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 294 S C 0.775 175.373 174.600 -0.004 0.000 1.027 294 S CA 1.226 59.425 58.200 -0.003 0.000 0.991 294 S CB 0.065 63.259 63.200 -0.010 0.000 0.823 294 S HN 0.754 nan 8.310 nan 0.000 0.469 295 D N -0.106 120.291 120.400 -0.004 0.000 2.405 295 D HA 0.367 5.007 4.640 -0.000 0.000 0.264 295 D C -2.279 174.020 176.300 -0.002 0.000 1.240 295 D CA -1.924 52.072 54.000 -0.007 0.000 0.893 295 D CB 1.628 42.419 40.800 -0.016 0.000 1.198 295 D HN 0.046 nan 8.370 nan 0.000 0.514 296 P HA -0.096 nan 4.420 nan 0.000 0.214 296 P C 1.469 178.773 177.300 0.006 0.000 1.163 296 P CA 1.386 64.494 63.100 0.012 0.000 0.889 296 P CB 0.297 32.006 31.700 0.015 0.000 0.790 297 G N 0.061 108.861 108.800 0.000 0.000 2.469 297 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 297 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 297 G C 1.605 176.494 174.900 -0.019 0.000 1.150 297 G CA 1.249 46.346 45.100 -0.006 0.000 0.763 297 G HN 0.290 nan 8.290 nan 0.000 0.561 298 K N -0.492 119.892 120.400 -0.026 0.000 2.211 298 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 298 K C 2.272 178.829 176.600 -0.071 0.000 1.047 298 K CA 0.905 57.163 56.287 -0.048 0.000 0.935 298 K CB -0.147 32.326 32.500 -0.045 0.000 0.728 298 K HN 0.280 nan 8.250 nan 0.000 0.452 299 I N 1.279 121.827 120.570 -0.038 0.000 2.339 299 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 299 I C 2.223 178.333 176.117 -0.012 0.000 1.096 299 I CA 1.208 62.495 61.300 -0.022 0.000 1.408 299 I CB -0.396 37.631 38.000 0.045 0.000 1.092 299 I HN 0.091 nan 8.210 nan 0.000 0.423 300 K N 0.490 120.893 120.400 0.005 0.000 2.057 300 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 300 K C 2.389 178.986 176.600 -0.005 0.000 1.050 300 K CA 1.247 57.544 56.287 0.017 0.000 0.935 300 K CB -0.050 32.462 32.500 0.019 0.000 0.715 300 K HN 0.080 nan 8.250 nan 0.000 0.439 301 R N 0.516 121.000 120.500 -0.026 0.000 2.119 301 R HA -0.154 4.185 4.340 -0.000 0.000 0.246 301 R C 2.419 178.680 176.300 -0.065 0.000 1.146 301 R CA 1.735 57.813 56.100 -0.037 0.000 0.962 301 R CB -0.307 29.966 30.300 -0.044 0.000 0.863 301 R HN 0.245 nan 8.270 nan 0.000 0.442 302 L N -0.448 120.695 121.223 -0.134 0.000 2.027 302 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 302 L C 2.780 179.579 176.870 -0.119 0.000 1.074 302 L CA 1.340 56.035 54.840 -0.242 0.000 0.745 302 L CB -0.400 41.295 42.059 -0.607 0.000 0.898 302 L HN 0.209 nan 8.230 nan 0.000 0.433 303 R N -0.300 120.191 120.500 -0.016 0.000 2.083 303 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 303 R C 2.426 178.785 176.300 0.097 0.000 1.137 303 R CA 1.941 58.115 56.100 0.125 0.000 0.951 303 R CB -0.171 30.219 30.300 0.149 0.000 0.851 303 R HN 0.220 nan 8.270 nan 0.000 0.434 304 S N 0.519 116.255 115.700 0.060 0.000 2.383 304 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 304 S C 1.772 176.411 174.600 0.064 0.000 1.030 304 S CA 1.679 59.918 58.200 0.065 0.000 1.002 304 S CB -0.227 62.998 63.200 0.042 0.000 0.829 304 S HN 0.484 nan 8.310 nan 0.000 0.467 305 Q N 0.907 120.730 119.800 0.038 0.000 2.079 305 Q HA -0.097 4.242 4.340 -0.000 0.000 0.200 305 Q C 1.957 177.996 176.000 0.064 0.000 0.974 305 Q CA 1.565 57.388 55.803 0.034 0.000 0.840 305 Q CB -0.163 28.577 28.738 0.004 0.000 0.898 305 Q HN 0.392 nan 8.270 nan 0.000 0.430 306 V N 1.685 121.654 119.914 0.092 0.000 2.358 306 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 306 V C 2.477 178.660 176.094 0.149 0.000 1.047 306 V CA 2.121 64.500 62.300 0.132 0.000 1.035 306 V CB -1.052 30.892 31.823 0.201 0.000 0.658 306 V HN 0.622 nan 8.190 nan 0.000 0.452 307 Q N 0.376 120.280 119.800 0.173 0.000 2.226 307 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 307 Q C 1.889 178.029 176.000 0.233 0.000 0.975 307 Q CA 2.241 58.201 55.803 0.262 0.000 0.866 307 Q CB -0.693 28.200 28.738 0.259 0.000 0.915 307 Q HN 0.433 nan 8.270 nan 0.000 0.440 308 V N 0.636 120.620 119.914 0.116 0.000 2.407 308 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 308 V C 2.261 178.349 176.094 -0.010 0.000 1.041 308 V CA 1.631 63.944 62.300 0.021 0.000 1.040 308 V CB -0.548 31.289 31.823 0.023 0.000 0.671 308 V HN 0.423 nan 8.190 nan 0.000 0.455 309 S N 0.477 116.201 115.700 0.041 0.000 2.370 309 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 309 S C 1.974 176.620 174.600 0.076 0.000 1.033 309 S CA 1.482 59.716 58.200 0.056 0.000 1.011 309 S CB -0.439 62.801 63.200 0.067 0.000 0.852 309 S HN 0.464 nan 8.310 nan 0.000 0.457 310 L N 1.695 122.966 121.223 0.079 0.000 2.083 310 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 310 L C 2.374 179.260 176.870 0.026 0.000 1.083 310 L CA 1.919 56.823 54.840 0.107 0.000 0.752 310 L CB -0.760 41.426 42.059 0.211 0.000 0.899 310 L HN 0.447 nan 8.230 nan 0.000 0.433 311 E N 0.520 120.543 120.200 -0.295 0.000 2.001 311 E HA -0.292 4.057 4.350 -0.000 0.000 0.195 311 E C 1.670 178.077 176.600 -0.322 0.000 1.002 311 E CA 1.987 57.895 56.400 -0.820 0.000 0.819 311 E CB -0.099 28.913 29.700 -1.146 0.000 0.769 311 E HN 0.716 nan 8.360 nan 0.000 0.454 312 D N -0.409 119.881 120.400 -0.184 0.000 2.182 312 D HA -0.257 4.383 4.640 -0.000 0.000 0.201 312 D C 2.020 178.297 176.300 -0.037 0.000 0.986 312 D CA 1.288 55.231 54.000 -0.095 0.000 0.847 312 D CB -0.826 39.938 40.800 -0.060 0.000 0.942 312 D HN 0.429 nan 8.370 nan 0.000 0.467 313 Y N 1.023 121.277 120.300 -0.076 0.000 2.165 313 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 313 Y C 2.007 177.892 175.900 -0.025 0.000 1.155 313 Y CA 1.589 59.670 58.100 -0.031 0.000 1.164 313 Y CB -0.156 38.303 38.460 -0.002 0.000 0.978 313 Y HN -0.022 nan 8.280 nan 0.000 0.513 314 I N 0.266 120.939 120.570 0.172 0.000 2.286 314 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 314 I C 2.237 178.335 176.117 -0.032 0.000 1.104 314 I CA 1.364 62.728 61.300 0.107 0.000 1.397 314 I CB -0.762 37.335 38.000 0.161 0.000 1.072 314 I HN 0.366 nan 8.210 nan 0.000 0.417 315 N N 0.264 118.921 118.700 -0.073 0.000 2.165 315 N HA -0.266 4.474 4.740 -0.000 0.000 0.175 315 N C -0.006 175.465 175.510 -0.066 0.000 0.833 315 N CA 1.942 54.945 53.050 -0.078 0.000 0.886 315 N CB 0.057 38.489 38.487 -0.092 0.000 1.015 315 N HN 0.212 nan 8.380 nan 0.000 0.938 316 D N -1.441 118.897 120.400 -0.104 0.000 2.616 316 D HA 0.283 4.923 4.640 -0.000 0.000 0.238 316 D C -1.115 175.078 176.300 -0.179 0.000 1.354 316 D CA -0.204 53.731 54.000 -0.108 0.000 0.970 316 D CB 1.013 41.761 40.800 -0.085 0.000 1.369 316 D HN 0.032 nan 8.370 nan 0.000 0.585 317 R N 3.226 123.614 120.500 -0.186 0.000 2.583 317 R HA 0.142 4.481 4.340 -0.000 0.000 0.282 317 R C -0.412 175.766 176.300 -0.203 0.000 1.288 317 R CA -0.256 55.690 56.100 -0.257 0.000 1.415 317 R CB -0.126 29.914 30.300 -0.433 0.000 1.331 317 R HN 0.573 nan 8.270 nan 0.000 0.719 318 Q N -0.890 118.786 119.800 -0.206 0.000 0.444 318 Q HA -0.278 4.062 4.340 -0.000 0.000 0.284 318 Q C -0.226 175.670 176.000 -0.174 0.000 1.086 318 Q CA 1.151 56.770 55.803 -0.306 0.000 0.320 318 Q CB -0.950 27.418 28.738 -0.616 0.000 5.501 318 Q HN 0.319 nan 8.270 nan 0.000 0.312 319 Y N -0.993 119.293 120.300 -0.023 0.000 3.188 319 Y HA -0.321 4.229 4.550 -0.001 0.000 0.372 319 Y C 1.540 177.433 175.900 -0.011 0.000 1.057 319 Y CA 1.336 59.428 58.100 -0.012 0.000 1.371 319 Y CB -1.362 37.094 38.460 -0.006 0.000 0.965 319 Y HN 0.865 nan 8.280 nan 0.000 0.588 320 D N -0.583 119.935 120.400 0.197 0.000 2.183 320 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 320 D C 1.674 178.023 176.300 0.083 0.000 0.962 320 D CA 2.086 56.145 54.000 0.098 0.000 0.849 320 D CB -0.117 40.726 40.800 0.071 0.000 0.978 320 D HN 0.704 nan 8.370 nan 0.000 0.488 321 S N -0.501 115.263 115.700 0.107 0.000 3.002 321 S HA -0.355 4.114 4.470 -0.000 0.000 0.289 321 S C 0.548 175.193 174.600 0.074 0.000 1.309 321 S CA 1.265 59.520 58.200 0.091 0.000 1.195 321 S CB -1.877 61.362 63.200 0.066 0.000 1.433 321 S HN 0.380 nan 8.310 nan 0.000 0.711 322 R N 2.476 123.014 120.500 0.062 0.000 2.370 322 R HA 0.482 4.821 4.340 -0.000 0.000 0.309 322 R C 1.548 177.887 176.300 0.065 0.000 1.059 322 R CA 1.113 57.246 56.100 0.056 0.000 0.981 322 R CB -0.284 30.041 30.300 0.043 0.000 0.972 322 R HN 1.422 nan 8.270 nan 0.000 0.437 323 G N 3.628 112.477 108.800 0.080 0.000 2.273 323 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 323 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 323 G C 0.640 175.594 174.900 0.091 0.000 1.047 323 G CA 0.782 45.933 45.100 0.084 0.000 0.869 323 G HN 0.664 nan 8.290 nan 0.000 0.502 324 R N -0.928 119.646 120.500 0.125 0.000 2.175 324 R HA 0.385 4.725 4.340 -0.000 0.000 0.202 324 R C 2.061 178.474 176.300 0.188 0.000 1.018 324 R CA 1.049 57.224 56.100 0.125 0.000 1.029 324 R CB -0.309 30.067 30.300 0.126 0.000 0.959 324 R HN 0.451 nan 8.270 nan 0.000 0.480 325 F N 0.070 120.044 119.950 0.040 0.000 2.046 325 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 325 F C 1.983 177.801 175.800 0.030 0.000 1.123 325 F CA 1.577 59.602 58.000 0.041 0.000 1.199 325 F CB -0.409 38.617 39.000 0.043 0.000 0.972 325 F HN 0.208 nan 8.300 nan 0.000 0.474 326 G N -0.400 108.405 108.800 0.008 0.000 2.459 326 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 326 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 326 G C 1.273 176.121 174.900 -0.087 0.000 1.183 326 G CA 1.076 46.107 45.100 -0.115 0.000 0.776 326 G HN 0.339 nan 8.290 nan 0.000 0.552 327 E N 0.190 120.379 120.200 -0.018 0.000 2.114 327 E HA -0.130 4.220 4.350 -0.000 0.000 0.199 327 E C 2.608 179.197 176.600 -0.018 0.000 1.008 327 E CA 0.869 57.264 56.400 -0.008 0.000 0.810 327 E CB -0.354 29.355 29.700 0.015 0.000 0.739 327 E HN 0.510 nan 8.360 nan 0.000 0.456 328 L N -0.510 120.698 121.223 -0.025 0.000 2.027 328 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 328 L C 2.404 179.236 176.870 -0.063 0.000 1.074 328 L CA 0.787 55.612 54.840 -0.026 0.000 0.745 328 L CB -0.370 41.688 42.059 -0.002 0.000 0.898 328 L HN 0.173 nan 8.230 nan 0.000 0.433 329 L N -0.244 120.882 121.223 -0.161 0.000 2.131 329 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 329 L C 2.148 178.952 176.870 -0.111 0.000 1.092 329 L CA 0.979 55.708 54.840 -0.185 0.000 0.759 329 L CB -0.319 41.533 42.059 -0.345 0.000 0.903 329 L HN 0.329 nan 8.230 nan 0.000 0.435 330 L N -0.282 120.888 121.223 -0.087 0.000 2.675 330 L HA -0.103 4.236 4.340 -0.000 0.000 0.238 330 L C 1.875 178.727 176.870 -0.029 0.000 1.155 330 L CA 0.222 55.029 54.840 -0.056 0.000 0.881 330 L CB -0.217 41.816 42.059 -0.044 0.000 1.008 330 L HN 0.341 nan 8.230 nan 0.000 0.443 331 L N -1.176 120.040 121.223 -0.011 0.000 2.477 331 L HA -0.008 4.332 4.340 -0.000 0.000 0.220 331 L C 2.191 179.060 176.870 -0.001 0.000 1.106 331 L CA 0.148 55.001 54.840 0.023 0.000 0.851 331 L CB 0.004 42.120 42.059 0.095 0.000 0.994 331 L HN 0.289 nan 8.230 nan 0.000 0.462 332 L N 0.380 121.588 121.223 -0.026 0.000 2.017 332 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 332 L C -0.155 176.680 176.870 -0.059 0.000 1.073 332 L CA 1.586 56.401 54.840 -0.040 0.000 0.745 332 L CB -1.787 40.240 42.059 -0.053 0.000 0.894 332 L HN 0.209 nan 8.230 nan 0.000 0.432 333 P HA -0.117 nan 4.420 nan 0.000 0.216 333 P C 1.609 178.841 177.300 -0.113 0.000 1.153 333 P CA 1.401 64.437 63.100 -0.106 0.000 0.848 333 P CB -0.070 31.573 31.700 -0.095 0.000 0.787 334 T N 0.251 114.760 114.554 -0.075 0.000 2.652 334 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 334 T C 1.713 176.376 174.700 -0.063 0.000 1.039 334 T CA 1.219 63.281 62.100 -0.063 0.000 1.153 334 T CB -1.132 67.716 68.868 -0.032 0.000 0.863 334 T HN 0.004 nan 8.240 nan 0.000 0.428 335 L N 0.908 122.104 121.223 -0.045 0.000 2.079 335 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 335 L C 2.581 179.431 176.870 -0.033 0.000 1.081 335 L CA 1.792 56.612 54.840 -0.033 0.000 0.752 335 L CB -0.577 41.471 42.059 -0.018 0.000 0.896 335 L HN 0.278 nan 8.230 nan 0.000 0.433 336 Q N -1.559 118.195 119.800 -0.077 0.000 2.049 336 Q HA -0.192 4.148 4.340 -0.000 0.000 0.198 336 Q C 2.404 178.240 176.000 -0.274 0.000 0.971 336 Q CA 1.654 57.376 55.803 -0.135 0.000 0.833 336 Q CB -0.105 28.502 28.738 -0.218 0.000 0.896 336 Q HN 0.638 nan 8.270 nan 0.000 0.434 337 S N 0.083 115.616 115.700 -0.278 0.000 2.368 337 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 337 S C 1.912 176.480 174.600 -0.053 0.000 1.030 337 S CA 1.057 59.110 58.200 -0.246 0.000 0.999 337 S CB -0.349 62.742 63.200 -0.181 0.000 0.844 337 S HN 0.464 nan 8.310 nan 0.000 0.459 338 I N 1.164 121.715 120.570 -0.030 0.000 2.394 338 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 338 I C 2.488 178.643 176.117 0.065 0.000 1.136 338 I CA 1.397 62.703 61.300 0.010 0.000 1.425 338 I CB -0.768 37.223 38.000 -0.015 0.000 1.079 338 I HN 0.366 nan 8.210 nan 0.000 0.425 339 T N -0.331 114.286 114.554 0.105 0.000 2.867 339 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 339 T C 1.364 176.223 174.700 0.266 0.000 1.057 339 T CA 1.145 63.343 62.100 0.163 0.000 1.136 339 T CB -0.236 68.747 68.868 0.191 0.000 0.874 339 T HN 0.343 nan 8.240 nan 0.000 0.466 340 W N 1.696 122.970 121.300 -0.043 0.000 2.388 340 W HA 0.073 4.733 4.660 -0.001 0.000 0.294 340 W C 2.536 179.029 176.519 -0.044 0.000 1.212 340 W CA -0.080 57.239 57.345 -0.044 0.000 1.271 340 W CB -1.004 28.432 29.460 -0.039 0.000 1.126 340 W HN 0.311 nan 8.180 nan 0.000 0.535 341 Q N -0.057 119.857 119.800 0.190 0.000 2.084 341 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 341 Q C 2.303 178.323 176.000 0.033 0.000 0.978 341 Q CA 2.004 57.855 55.803 0.079 0.000 0.844 341 Q CB -0.392 28.372 28.738 0.043 0.000 0.898 341 Q HN 0.278 nan 8.270 nan 0.000 0.426 342 M N 0.120 119.742 119.600 0.038 0.000 2.059 342 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 342 M C 1.973 178.267 176.300 -0.009 0.000 1.072 342 M CA 1.666 56.971 55.300 0.007 0.000 1.117 342 M CB -0.183 32.423 32.600 0.011 0.000 1.320 342 M HN 0.314 nan 8.290 nan 0.000 0.408 343 I N 0.212 120.773 120.570 -0.015 0.000 2.300 343 I HA -0.359 3.811 4.170 -0.000 0.000 0.252 343 I C 2.356 178.433 176.117 -0.067 0.000 1.119 343 I CA 1.875 63.138 61.300 -0.061 0.000 1.384 343 I CB -0.604 37.318 38.000 -0.130 0.000 1.062 343 I HN 0.535 nan 8.210 nan 0.000 0.426 344 E N 0.343 120.513 120.200 -0.051 0.000 2.072 344 E HA -0.244 4.105 4.350 -0.000 0.000 0.191 344 E C 2.247 178.835 176.600 -0.019 0.000 0.985 344 E CA 0.939 57.312 56.400 -0.046 0.000 0.801 344 E CB 0.145 29.825 29.700 -0.034 0.000 0.750 344 E HN 0.348 nan 8.360 nan 0.000 0.452 345 Q N 0.572 120.359 119.800 -0.022 0.000 2.014 345 Q HA -0.206 4.133 4.340 -0.000 0.000 0.207 345 Q C 2.361 178.384 176.000 0.038 0.000 0.993 345 Q CA 1.536 57.336 55.803 -0.005 0.000 0.850 345 Q CB -0.574 28.151 28.738 -0.021 0.000 0.916 345 Q HN 0.430 nan 8.270 nan 0.000 0.417 346 I N 0.935 121.505 120.570 0.000 0.000 2.118 346 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 346 I C 2.551 178.653 176.117 -0.025 0.000 1.070 346 I CA 1.317 62.611 61.300 -0.011 0.000 1.327 346 I CB -0.405 37.577 38.000 -0.030 0.000 1.034 346 I HN 0.221 nan 8.210 nan 0.000 0.405 347 Q N -0.058 119.717 119.800 -0.043 0.000 2.096 347 Q HA -0.278 4.061 4.340 -0.000 0.000 0.208 347 Q C 2.251 178.178 176.000 -0.122 0.000 0.993 347 Q CA 2.157 57.912 55.803 -0.080 0.000 0.862 347 Q CB -0.692 27.995 28.738 -0.086 0.000 0.915 347 Q HN 0.529 nan 8.270 nan 0.000 0.416 348 F N 0.615 120.419 119.950 -0.243 0.000 2.186 348 F HA -0.118 4.408 4.527 -0.000 0.000 0.299 348 F C 2.109 177.748 175.800 -0.268 0.000 1.090 348 F CA 0.795 58.574 58.000 -0.368 0.000 1.307 348 F CB -0.128 38.697 39.000 -0.290 0.000 1.019 348 F HN -0.033 nan 8.300 nan 0.000 0.489 349 I N 0.279 120.862 120.570 0.022 0.000 2.226 349 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 349 I C 2.557 178.614 176.117 -0.099 0.000 1.100 349 I CA 1.458 62.753 61.300 -0.008 0.000 1.374 349 I CB -0.509 37.516 38.000 0.041 0.000 1.057 349 I HN 0.131 nan 8.210 nan 0.000 0.413 350 K N 1.528 121.867 120.400 -0.103 0.000 1.973 350 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 350 K C 2.220 178.763 176.600 -0.095 0.000 1.045 350 K CA 1.464 57.701 56.287 -0.085 0.000 0.937 350 K CB -0.226 32.230 32.500 -0.073 0.000 0.721 350 K HN 0.199 nan 8.250 nan 0.000 0.438 351 L N 0.213 121.340 121.223 -0.160 0.000 2.043 351 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 351 L C 1.882 178.860 176.870 0.180 0.000 1.075 351 L CA 1.431 56.225 54.840 -0.077 0.000 0.752 351 L CB -0.353 41.572 42.059 -0.225 0.000 0.891 351 L HN 0.263 nan 8.230 nan 0.000 0.432 352 F N 0.093 119.842 119.950 -0.336 0.000 2.668 352 F HA 0.252 4.779 4.527 -0.000 0.000 0.297 352 F C 1.340 177.007 175.800 -0.220 0.000 1.124 352 F CA -0.466 57.335 58.000 -0.332 0.000 1.353 352 F CB -0.140 38.509 39.000 -0.585 0.000 0.992 352 F HN 0.162 nan 8.300 nan 0.000 0.524 353 G N 2.130 110.940 108.800 0.017 0.000 2.381 353 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.206 353 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.206 353 G C 0.085 174.983 174.900 -0.003 0.000 0.274 353 G CA 0.181 45.278 45.100 -0.006 0.000 1.035 353 G HN 0.580 nan 8.290 nan 0.000 0.449 354 M N 0.845 120.443 119.600 -0.004 0.000 2.193 354 M HA 0.494 4.973 4.480 -0.000 0.000 0.365 354 M C 0.567 176.870 176.300 0.004 0.000 0.877 354 M CA 0.776 56.084 55.300 0.014 0.000 1.077 354 M CB 0.979 33.606 32.600 0.045 0.000 1.967 354 M HN 1.355 nan 8.290 nan 0.000 0.668 355 A N 0.343 123.159 122.820 -0.007 0.000 2.569 355 A HA 0.641 4.961 4.320 -0.000 0.000 0.292 355 A C -1.818 175.756 177.584 -0.017 0.000 1.032 355 A CA -0.833 51.196 52.037 -0.013 0.000 0.669 355 A CB 1.122 20.113 19.000 -0.016 0.000 1.290 355 A HN -0.004 nan 8.150 nan 0.000 0.422 356 K N 1.379 121.769 120.400 -0.017 0.000 2.227 356 K HA 0.553 4.873 4.320 -0.000 0.000 0.280 356 K C 1.109 177.698 176.600 -0.018 0.000 1.041 356 K CA -0.675 55.602 56.287 -0.017 0.000 0.905 356 K CB 0.356 32.848 32.500 -0.013 0.000 1.068 356 K HN 0.529 nan 8.250 nan 0.000 0.470 357 I N 1.058 121.616 120.570 -0.020 0.000 2.138 357 I HA -0.066 4.104 4.170 -0.000 0.000 0.225 357 I C 0.252 176.360 176.117 -0.016 0.000 1.057 357 I CA 1.515 62.803 61.300 -0.021 0.000 1.343 357 I CB -0.563 37.422 38.000 -0.025 0.000 1.118 357 I HN 0.760 nan 8.210 nan 0.000 0.395 358 D N -0.409 119.983 120.400 -0.013 0.000 7.954 358 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 358 D C 0.306 176.602 176.300 -0.006 0.000 2.138 358 D CA -0.047 53.949 54.000 -0.008 0.000 2.265 358 D CB -0.395 40.402 40.800 -0.005 0.000 3.192 358 D HN 0.141 nan 8.370 nan 0.000 0.659 359 N N 2.318 121.016 118.700 -0.004 0.000 2.182 359 N HA -0.208 4.532 4.740 -0.000 0.000 0.192 359 N C 1.776 177.287 175.510 0.002 0.000 1.007 359 N CA 1.208 54.257 53.050 -0.002 0.000 0.873 359 N CB -0.045 38.444 38.487 0.002 0.000 0.998 359 N HN 0.488 nan 8.380 nan 0.000 0.436 360 L N 0.953 122.179 121.223 0.005 0.000 2.012 360 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 360 L C 1.893 178.767 176.870 0.007 0.000 1.073 360 L CA 1.416 56.263 54.840 0.011 0.000 0.748 360 L CB -0.712 41.355 42.059 0.013 0.000 0.891 360 L HN 0.005 nan 8.230 nan 0.000 0.431 361 L N -0.923 120.299 121.223 -0.001 0.000 2.217 361 L HA -0.114 4.225 4.340 -0.000 0.000 0.211 361 L C 2.505 179.366 176.870 -0.016 0.000 1.107 361 L CA 1.431 56.266 54.840 -0.008 0.000 0.783 361 L CB -1.079 40.971 42.059 -0.014 0.000 0.919 361 L HN 0.409 nan 8.230 nan 0.000 0.442 362 Q N -0.109 119.682 119.800 -0.015 0.000 2.172 362 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 362 Q C 2.115 178.105 176.000 -0.017 0.000 0.964 362 Q CA 1.457 57.248 55.803 -0.021 0.000 0.855 362 Q CB 0.059 28.785 28.738 -0.019 0.000 0.918 362 Q HN 0.417 nan 8.270 nan 0.000 0.444 363 E N -0.559 119.639 120.200 -0.004 0.000 2.086 363 E HA -0.002 4.347 4.350 -0.000 0.000 0.190 363 E C 1.454 178.061 176.600 0.012 0.000 0.975 363 E CA 1.356 57.760 56.400 0.006 0.000 0.813 363 E CB 0.025 29.736 29.700 0.018 0.000 0.768 363 E HN 0.475 nan 8.360 nan 0.000 0.457 364 M N -0.814 118.795 119.600 0.015 0.000 2.414 364 M HA 0.142 4.622 4.480 -0.000 0.000 0.251 364 M C 0.648 176.949 176.300 0.002 0.000 1.116 364 M CA 0.091 55.406 55.300 0.025 0.000 1.056 364 M CB 0.730 33.358 32.600 0.045 0.000 1.388 364 M HN 0.087 nan 8.290 nan 0.000 0.487 365 L N -0.827 120.384 121.223 -0.020 0.000 2.717 365 L HA 0.395 4.735 4.340 -0.000 0.000 0.239 365 L C 0.540 177.365 176.870 -0.076 0.000 1.086 365 L CA 0.687 55.501 54.840 -0.044 0.000 0.897 365 L CB 0.432 42.470 42.059 -0.035 0.000 1.214 365 L HN 0.102 nan 8.230 nan 0.000 0.508 366 L N -2.854 118.329 121.223 -0.066 0.000 2.794 366 L HA 0.638 4.978 4.340 -0.000 0.000 0.247 366 L C 0.918 177.743 176.870 -0.074 0.000 1.765 366 L CA -0.807 53.983 54.840 -0.084 0.000 1.880 366 L CB -0.679 41.337 42.059 -0.072 0.000 2.151 366 L HN -0.062 nan 8.230 nan 0.000 0.571 367 G N 0.000 108.759 108.800 -0.068 0.000 5.446 367 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 367 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 367 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925