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 1u80_1_B DATA FIRST_RESID 181 DATA SEQUENCE SPVNDLKHLN IMITAGPTRE PLDPVRYISD HSSGKMGFAI AAAAARRGAN DATA SEQUENCE VTLVSGPVSL PTPPFVKRVD VMTALEMEAA VNASVQQQNI FIGCAAVADY DATA SEQUENCE RAATVAPEKI XXXXXXXXEL TIKMVKNPDI VAGVAALKDH RPYVVGFAAE DATA SEQUENCE TNNVEEYARQ KRIRKNLDLI CANDVSQPTQ GFNSDNNALH LFWQDGDKVL DATA SEQUENCE PLERKELLGQ LLLDEIVTRY DEKNRR 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 181 S HA 0.000 nan 4.470 nan 0.000 0.327 181 S C 0.000 174.606 174.600 0.010 0.000 1.055 181 S CA 0.000 58.221 58.200 0.036 0.000 1.107 181 S CB 0.000 63.241 63.200 0.069 0.000 0.593 182 P HA 0.562 nan 4.420 nan 0.000 0.302 182 P C 1.256 178.535 177.300 -0.035 0.000 1.307 182 P CA -0.207 62.883 63.100 -0.016 0.000 0.754 182 P CB -0.291 31.400 31.700 -0.015 0.000 1.298 183 V N -1.585 118.306 119.914 -0.039 0.000 3.691 183 V HA 0.018 4.138 4.120 0.000 0.000 0.225 183 V C 0.438 176.486 176.094 -0.077 0.000 0.773 183 V CA 1.081 63.350 62.300 -0.051 0.000 1.024 183 V CB -1.436 30.361 31.823 -0.043 0.000 1.029 183 V HN 0.981 nan 8.190 nan 0.000 0.382 184 N N -0.847 117.802 118.700 -0.084 0.000 3.565 184 N HA 0.016 4.756 4.740 0.000 0.000 0.139 184 N C -0.344 175.097 175.510 -0.115 0.000 1.179 184 N CA 0.253 53.235 53.050 -0.113 0.000 1.876 184 N CB -1.531 36.866 38.487 -0.151 0.000 1.640 184 N HN 0.805 nan 8.380 nan 0.000 0.702 185 D N 0.005 120.354 120.400 -0.085 0.000 2.371 185 D HA -0.049 4.591 4.640 0.000 0.000 0.221 185 D C 0.778 177.031 176.300 -0.079 0.000 0.986 185 D CA 0.327 54.285 54.000 -0.070 0.000 0.899 185 D CB 0.248 41.022 40.800 -0.044 0.000 0.902 185 D HN 0.589 nan 8.370 nan 0.000 0.530 186 L N 0.302 121.466 121.223 -0.100 0.000 2.984 186 L HA 0.277 4.617 4.340 0.000 0.000 0.246 186 L C 1.699 178.485 176.870 -0.140 0.000 1.268 186 L CA -0.396 54.385 54.840 -0.097 0.000 1.054 186 L CB 0.031 42.037 42.059 -0.088 0.000 1.393 186 L HN -0.034 nan 8.230 nan 0.000 0.532 187 K N -1.458 118.804 120.400 -0.231 0.000 2.211 187 K HA -0.101 4.219 4.320 0.000 0.000 0.203 187 K C 1.249 177.684 176.600 -0.275 0.000 1.050 187 K CA 0.993 57.100 56.287 -0.301 0.000 0.945 187 K CB -0.120 32.131 32.500 -0.416 0.000 0.732 187 K HN 0.326 nan 8.250 nan 0.000 0.451 188 H N 0.106 119.152 119.070 -0.039 0.000 2.533 188 H HA 0.184 4.740 4.556 0.000 0.000 0.271 188 H C -0.307 175.002 175.328 -0.031 0.000 1.000 188 H CA -0.171 55.861 56.048 -0.028 0.000 1.149 188 H CB 0.045 29.799 29.762 -0.013 0.000 1.375 188 H HN 0.050 nan 8.280 nan 0.000 0.582 189 L N 1.789 123.023 121.223 0.019 0.000 2.289 189 L HA 0.213 4.553 4.340 0.000 0.000 0.285 189 L C -0.069 176.771 176.870 -0.050 0.000 1.049 189 L CA -0.414 54.403 54.840 -0.038 0.000 0.804 189 L CB 1.211 43.209 42.059 -0.102 0.000 1.195 189 L HN -0.042 nan 8.230 nan 0.000 0.428 190 N N 4.725 123.396 118.700 -0.048 0.000 2.469 190 N HA 0.502 5.242 4.740 0.000 0.000 0.253 190 N C -1.005 174.476 175.510 -0.049 0.000 0.970 190 N CA -0.098 52.932 53.050 -0.033 0.000 0.940 190 N CB 1.250 39.733 38.487 -0.006 0.000 1.128 190 N HN 0.402 nan 8.380 nan 0.000 0.503 191 I N 2.141 122.680 120.570 -0.053 0.000 2.418 191 I HA 0.347 4.517 4.170 0.000 0.000 0.287 191 I C -0.128 175.965 176.117 -0.040 0.000 1.008 191 I CA -0.564 60.702 61.300 -0.057 0.000 1.104 191 I CB 1.684 39.632 38.000 -0.087 0.000 1.264 191 I HN 0.258 nan 8.210 nan 0.000 0.438 192 M N 7.843 127.437 119.600 -0.010 0.000 2.264 192 M HA 0.608 5.088 4.480 0.000 0.000 0.352 192 M C -1.533 174.648 176.300 -0.199 0.000 1.173 192 M CA -0.172 55.117 55.300 -0.018 0.000 1.075 192 M CB 1.224 33.919 32.600 0.158 0.000 1.621 192 M HN 0.477 nan 8.290 nan 0.000 0.457 193 I N 4.155 124.598 120.570 -0.211 0.000 2.478 193 I HA 0.315 4.485 4.170 0.000 0.000 0.287 193 I C -0.232 175.743 176.117 -0.237 0.000 1.042 193 I CA -0.747 60.372 61.300 -0.301 0.000 1.067 193 I CB 2.415 40.301 38.000 -0.190 0.000 1.233 193 I HN 0.705 nan 8.210 nan 0.000 0.431 194 T N 2.728 117.111 114.554 -0.286 0.000 2.909 194 T HA 0.898 5.248 4.350 0.000 0.000 0.286 194 T C -0.260 174.401 174.700 -0.065 0.000 1.002 194 T CA -0.590 61.456 62.100 -0.090 0.000 1.074 194 T CB 2.154 71.032 68.868 0.018 0.000 0.984 194 T HN 0.756 nan 8.240 nan 0.000 0.495 195 A N 0.868 123.694 122.820 0.009 0.000 2.609 195 A HA 0.967 5.287 4.320 0.000 0.000 0.291 195 A C 0.373 177.996 177.584 0.065 0.000 1.096 195 A CA -0.193 51.873 52.037 0.048 0.000 0.684 195 A CB 0.952 20.057 19.000 0.176 0.000 1.282 195 A HN 2.376 nan 8.150 nan 0.000 0.412 196 G N -0.053 108.762 108.800 0.024 0.000 2.741 196 G HA2 0.042 4.002 3.960 0.000 0.000 0.222 196 G HA3 0.042 4.002 3.960 0.000 0.000 0.222 196 G C -2.915 171.972 174.900 -0.021 0.000 1.364 196 G CA -0.052 45.039 45.100 -0.014 0.000 0.866 196 G HN 1.012 nan 8.290 nan 0.000 0.555 197 P HA 0.601 nan 4.420 nan 0.000 0.304 197 P C -0.638 176.642 177.300 -0.033 0.000 1.310 197 P CA -0.187 62.889 63.100 -0.041 0.000 0.796 197 P CB 1.896 33.557 31.700 -0.064 0.000 1.297 198 T N 0.312 114.848 114.554 -0.030 0.000 2.876 198 T HA 0.406 4.756 4.350 0.000 0.000 0.289 198 T C -0.449 174.230 174.700 -0.034 0.000 1.014 198 T CA -0.564 61.519 62.100 -0.028 0.000 0.986 198 T CB 0.759 69.624 68.868 -0.005 0.000 1.021 198 T HN 0.216 nan 8.240 nan 0.000 0.458 199 R N 2.868 123.325 120.500 -0.071 0.000 2.310 199 R HA 0.356 4.696 4.340 0.000 0.000 0.324 199 R C -0.770 175.524 176.300 -0.010 0.000 0.955 199 R CA -0.792 55.254 56.100 -0.090 0.000 0.830 199 R CB 1.380 31.457 30.300 -0.373 0.000 1.154 199 R HN 0.511 nan 8.270 nan 0.000 0.458 200 E N 4.943 125.192 120.200 0.082 0.000 2.073 200 E HA 0.229 4.579 4.350 0.000 0.000 0.269 200 E C -2.249 174.423 176.600 0.119 0.000 0.917 200 E CA -2.141 54.307 56.400 0.079 0.000 0.757 200 E CB 1.633 31.380 29.700 0.080 0.000 1.111 200 E HN 0.321 nan 8.360 nan 0.000 0.410 201 P HA 0.130 nan 4.420 nan 0.000 0.271 201 P C 0.337 177.682 177.300 0.074 0.000 1.218 201 P CA -0.167 62.996 63.100 0.105 0.000 0.780 201 P CB 1.349 33.088 31.700 0.065 0.000 0.901 202 L N 0.533 121.796 121.223 0.067 0.000 2.642 202 L HA 0.230 4.570 4.340 0.000 0.000 0.233 202 L C 0.604 177.493 176.870 0.030 0.000 1.077 202 L CA 0.333 55.196 54.840 0.038 0.000 0.879 202 L CB -0.152 41.920 42.059 0.022 0.000 1.151 202 L HN 0.467 nan 8.230 nan 0.000 0.495 203 D N -3.016 117.408 120.400 0.038 0.000 2.879 203 D HA 0.157 4.797 4.640 0.000 0.000 0.346 203 D C -2.550 173.774 176.300 0.039 0.000 1.390 203 D CA -1.004 53.014 54.000 0.030 0.000 0.838 203 D CB 0.390 41.202 40.800 0.020 0.000 1.416 203 D HN -0.367 nan 8.370 nan 0.000 0.493 204 P HA 0.024 nan 4.420 nan 0.000 0.226 204 P C 1.288 178.618 177.300 0.050 0.000 1.153 204 P CA 1.400 64.521 63.100 0.034 0.000 0.777 204 P CB 0.230 31.944 31.700 0.023 0.000 0.794 205 V N -4.209 115.737 119.914 0.053 0.000 3.455 205 V HA 0.283 4.403 4.120 0.000 0.000 0.250 205 V C 0.641 176.789 176.094 0.090 0.000 1.230 205 V CA 0.047 62.388 62.300 0.067 0.000 1.105 205 V CB -0.187 31.658 31.823 0.037 0.000 0.850 205 V HN -0.158 nan 8.190 nan 0.000 0.461 206 R N 1.178 121.714 120.500 0.060 0.000 2.474 206 R HA 0.653 4.993 4.340 0.000 0.000 0.295 206 R C -1.150 175.200 176.300 0.083 0.000 0.980 206 R CA -0.368 55.735 56.100 0.004 0.000 0.934 206 R CB 1.477 31.755 30.300 -0.036 0.000 1.101 206 R HN 0.654 nan 8.270 nan 0.000 0.469 207 Y N -0.975 119.316 120.300 -0.015 0.000 2.597 207 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 207 Y C -1.108 174.778 175.900 -0.025 0.000 1.097 207 Y CA -1.426 56.663 58.100 -0.017 0.000 1.037 207 Y CB 1.206 39.655 38.460 -0.019 0.000 1.305 207 Y HN 0.361 nan 8.280 nan 0.000 0.463 208 I N 2.575 123.243 120.570 0.164 0.000 2.437 208 I HA 0.651 4.821 4.170 0.000 0.000 0.298 208 I C -0.095 176.132 176.117 0.182 0.000 0.984 208 I CA -0.551 60.793 61.300 0.073 0.000 1.214 208 I CB 1.847 39.880 38.000 0.056 0.000 1.365 208 I HN 0.780 nan 8.210 nan 0.000 0.469 209 S N 3.693 119.444 115.700 0.085 0.000 2.615 209 S HA 0.462 4.932 4.470 0.000 0.000 0.269 209 S C -1.783 172.766 174.600 -0.085 0.000 1.161 209 S CA -0.714 57.525 58.200 0.065 0.000 0.817 209 S CB 1.879 65.203 63.200 0.207 0.000 1.131 209 S HN 0.546 nan 8.310 nan 0.000 0.467 210 D N 0.758 121.089 120.400 -0.116 0.000 2.384 210 D HA 0.474 5.114 4.640 0.000 0.000 0.250 210 D C -0.804 175.301 176.300 -0.325 0.000 1.029 210 D CA -0.241 53.636 54.000 -0.205 0.000 0.990 210 D CB 0.525 41.267 40.800 -0.097 0.000 1.175 210 D HN 0.499 nan 8.370 nan 0.000 0.532 211 H N 0.072 118.929 119.070 -0.354 0.000 2.580 211 H HA 0.530 5.086 4.556 0.000 0.000 0.322 211 H C -0.438 174.521 175.328 -0.615 0.000 1.082 211 H CA 0.117 55.820 56.048 -0.574 0.000 1.383 211 H CB 1.232 30.381 29.762 -1.021 0.000 1.450 211 H HN 0.090 nan 8.280 nan 0.000 0.505 212 S N 1.111 116.674 115.700 -0.229 0.000 2.581 212 S HA 0.050 4.520 4.470 0.000 0.000 0.306 212 S C 0.714 175.273 174.600 -0.069 0.000 1.080 212 S CA -0.170 57.958 58.200 -0.120 0.000 0.925 212 S CB 0.490 63.639 63.200 -0.084 0.000 1.128 212 S HN 0.700 nan 8.310 nan 0.000 0.451 213 S N 3.139 118.819 115.700 -0.035 0.000 2.458 213 S HA 0.399 4.869 4.470 0.000 0.000 0.223 213 S C 1.634 176.145 174.600 -0.150 0.000 1.019 213 S CA 1.084 59.241 58.200 -0.071 0.000 0.937 213 S CB -0.069 63.106 63.200 -0.041 0.000 0.788 213 S HN 2.336 nan 8.310 nan 0.000 0.511 214 G N 1.482 110.210 108.800 -0.119 0.000 2.213 214 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 214 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 214 G C 0.859 175.673 174.900 -0.144 0.000 0.991 214 G CA 0.377 45.381 45.100 -0.159 0.000 0.629 214 G HN 0.495 nan 8.290 nan 0.000 0.517 215 K N -0.682 119.641 120.400 -0.128 0.000 2.059 215 K HA -0.146 4.174 4.320 0.000 0.000 0.212 215 K C 2.472 179.081 176.600 0.016 0.000 1.050 215 K CA 2.156 58.406 56.287 -0.062 0.000 0.927 215 K CB -0.245 32.236 32.500 -0.033 0.000 0.714 215 K HN 0.435 nan 8.250 nan 0.000 0.447 216 M N 0.381 119.978 119.600 -0.005 0.000 2.080 216 M HA -0.113 4.367 4.480 0.000 0.000 0.260 216 M C 1.995 178.291 176.300 -0.008 0.000 1.068 216 M CA 2.104 57.394 55.300 -0.018 0.000 1.109 216 M CB -0.691 31.843 32.600 -0.110 0.000 1.342 216 M HN 0.227 nan 8.290 nan 0.000 0.405 217 G N -1.210 107.585 108.800 -0.008 0.000 2.402 217 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 217 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 217 G C 1.264 176.247 174.900 0.139 0.000 1.162 217 G CA 0.691 45.809 45.100 0.030 0.000 0.777 217 G HN 0.453 nan 8.290 nan 0.000 0.539 218 F N 1.895 121.811 119.950 -0.056 0.000 2.171 218 F HA 0.041 4.568 4.527 0.000 0.000 0.300 218 F C 3.004 178.790 175.800 -0.022 0.000 1.090 218 F CA 0.603 58.581 58.000 -0.036 0.000 1.293 218 F CB -0.614 38.369 39.000 -0.029 0.000 1.013 218 F HN 0.248 nan 8.300 nan 0.000 0.486 219 A N 0.205 123.125 122.820 0.168 0.000 1.902 219 A HA -0.141 4.179 4.320 0.000 0.000 0.217 219 A C 2.308 179.928 177.584 0.059 0.000 1.181 219 A CA 1.636 53.730 52.037 0.094 0.000 0.623 219 A CB -1.006 18.039 19.000 0.075 0.000 0.818 219 A HN 0.373 nan 8.150 nan 0.000 0.443 220 I N -0.367 120.233 120.570 0.051 0.000 2.202 220 I HA -0.244 3.926 4.170 0.000 0.000 0.242 220 I C 2.999 179.114 176.117 -0.005 0.000 1.091 220 I CA 1.016 62.335 61.300 0.031 0.000 1.368 220 I CB -0.516 37.510 38.000 0.043 0.000 1.058 220 I HN 0.350 nan 8.210 nan 0.000 0.410 221 A N 1.055 123.855 122.820 -0.034 0.000 1.908 221 A HA -0.208 4.112 4.320 0.000 0.000 0.218 221 A C 2.565 180.121 177.584 -0.047 0.000 1.181 221 A CA 2.077 54.066 52.037 -0.081 0.000 0.627 221 A CB -0.878 18.013 19.000 -0.182 0.000 0.818 221 A HN 0.447 nan 8.150 nan 0.000 0.445 222 A N -0.268 122.542 122.820 -0.018 0.000 1.902 222 A HA 0.144 4.464 4.320 0.000 0.000 0.217 222 A C 2.478 180.073 177.584 0.018 0.000 1.181 222 A CA 2.122 54.167 52.037 0.012 0.000 0.623 222 A CB -0.960 18.064 19.000 0.039 0.000 0.818 222 A HN 1.117 nan 8.150 nan 0.000 0.443 223 A N -0.456 122.372 122.820 0.014 0.000 1.969 223 A HA 0.243 4.563 4.320 0.000 0.000 0.218 223 A C 2.407 179.987 177.584 -0.007 0.000 1.169 223 A CA 1.836 53.878 52.037 0.009 0.000 0.635 223 A CB -0.736 18.271 19.000 0.011 0.000 0.810 223 A HN 0.936 nan 8.150 nan 0.000 0.445 224 A N -0.123 122.686 122.820 -0.018 0.000 1.874 224 A HA 0.290 4.610 4.320 0.000 0.000 0.214 224 A C 2.505 180.069 177.584 -0.035 0.000 1.189 224 A CA 1.684 53.699 52.037 -0.037 0.000 0.615 224 A CB -1.048 17.922 19.000 -0.050 0.000 0.830 224 A HN 0.964 nan 8.150 nan 0.000 0.443 225 A N -0.151 122.663 122.820 -0.010 0.000 1.908 225 A HA -0.194 4.126 4.320 0.000 0.000 0.218 225 A C 2.220 179.813 177.584 0.015 0.000 1.181 225 A CA 1.613 53.663 52.037 0.023 0.000 0.627 225 A CB -0.561 18.502 19.000 0.104 0.000 0.818 225 A HN 0.509 nan 8.150 nan 0.000 0.445 226 R N -0.681 119.842 120.500 0.039 0.000 2.133 226 R HA -0.129 4.211 4.340 0.000 0.000 0.247 226 R C 1.460 177.739 176.300 -0.035 0.000 1.151 226 R CA 1.678 57.796 56.100 0.029 0.000 0.971 226 R CB -0.223 30.095 30.300 0.030 0.000 0.866 226 R HN 0.471 nan 8.270 nan 0.000 0.447 227 R N -0.449 120.021 120.500 -0.051 0.000 2.449 227 R HA 0.110 4.450 4.340 0.000 0.000 0.262 227 R C 0.567 176.799 176.300 -0.114 0.000 1.006 227 R CA 0.424 56.479 56.100 -0.074 0.000 1.104 227 R CB 0.654 30.919 30.300 -0.059 0.000 1.206 227 R HN 0.327 nan 8.270 nan 0.000 0.538 228 G N 0.844 109.556 108.800 -0.147 0.000 2.221 228 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 228 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 228 G C 0.096 174.900 174.900 -0.160 0.000 1.041 228 G CA 0.226 45.206 45.100 -0.200 0.000 0.807 228 G HN 0.505 nan 8.290 nan 0.000 0.502 229 A N -0.438 122.313 122.820 -0.115 0.000 2.293 229 A HA 0.678 4.998 4.320 0.000 0.000 0.302 229 A C 0.531 178.072 177.584 -0.073 0.000 1.119 229 A CA -0.062 51.918 52.037 -0.095 0.000 0.823 229 A CB 0.501 19.450 19.000 -0.085 0.000 1.097 229 A HN 0.650 nan 8.150 nan 0.000 0.491 230 N N 1.661 120.326 118.700 -0.059 0.000 2.415 230 N HA 0.314 5.054 4.740 0.000 0.000 0.250 230 N C -1.177 174.311 175.510 -0.035 0.000 1.127 230 N CA -0.218 52.810 53.050 -0.037 0.000 0.945 230 N CB 0.333 38.805 38.487 -0.025 0.000 1.196 230 N HN 0.289 nan 8.380 nan 0.000 0.499 231 V N 3.361 123.257 119.914 -0.031 0.000 2.347 231 V HA 0.214 4.334 4.120 0.000 0.000 0.280 231 V C 0.245 176.312 176.094 -0.046 0.000 1.021 231 V CA -0.479 61.794 62.300 -0.045 0.000 0.847 231 V CB 1.393 33.184 31.823 -0.053 0.000 0.990 231 V HN 0.551 nan 8.190 nan 0.000 0.444 232 T N 6.522 121.050 114.554 -0.044 0.000 2.758 232 T HA 0.494 4.844 4.350 0.000 0.000 0.285 232 T C -0.520 174.139 174.700 -0.069 0.000 0.981 232 T CA -0.146 61.930 62.100 -0.039 0.000 0.965 232 T CB 0.930 69.796 68.868 -0.005 0.000 0.927 232 T HN 0.422 nan 8.240 nan 0.000 0.448 233 L N 6.668 127.830 121.223 -0.101 0.000 2.356 233 L HA 0.522 4.862 4.340 0.000 0.000 0.264 233 L C -0.651 176.161 176.870 -0.097 0.000 1.029 233 L CA -0.506 54.246 54.840 -0.145 0.000 0.897 233 L CB 0.587 42.477 42.059 -0.282 0.000 1.256 233 L HN 0.360 nan 8.230 nan 0.000 0.444 234 V N 3.753 123.642 119.914 -0.042 0.000 2.439 234 V HA 0.381 4.501 4.120 0.000 0.000 0.271 234 V C 0.589 176.693 176.094 0.017 0.000 1.040 234 V CA 0.149 62.451 62.300 0.004 0.000 1.002 234 V CB 0.614 32.467 31.823 0.049 0.000 1.000 234 V HN 0.851 nan 8.190 nan 0.000 0.477 235 S N 4.099 119.823 115.700 0.040 0.000 2.521 235 S HA 0.786 5.256 4.470 0.000 0.000 0.295 235 S C 0.140 174.783 174.600 0.071 0.000 1.098 235 S CA -0.071 58.188 58.200 0.100 0.000 0.999 235 S CB 1.651 64.986 63.200 0.225 0.000 1.034 235 S HN 0.954 nan 8.310 nan 0.000 0.483 236 G N 2.773 111.606 108.800 0.054 0.000 2.547 236 G HA2 0.543 4.504 3.960 0.000 0.000 0.291 236 G HA3 0.543 4.504 3.960 0.000 0.000 0.291 236 G C -2.758 172.139 174.900 -0.005 0.000 1.211 236 G CA -1.698 43.407 45.100 0.009 0.000 0.950 236 G HN 0.605 nan 8.290 nan 0.000 0.504 237 P HA 0.124 nan 4.420 nan 0.000 0.258 237 P C -0.113 177.145 177.300 -0.069 0.000 1.172 237 P CA 0.375 63.437 63.100 -0.062 0.000 0.762 237 P CB 0.541 32.175 31.700 -0.111 0.000 0.764 238 V N 0.261 120.133 119.914 -0.069 0.000 3.206 238 V HA 0.600 4.720 4.120 0.000 0.000 0.305 238 V C -0.253 175.770 176.094 -0.117 0.000 1.257 238 V CA -0.913 61.311 62.300 -0.127 0.000 1.057 238 V CB 2.016 33.695 31.823 -0.240 0.000 1.075 238 V HN 0.265 nan 8.190 nan 0.000 0.443 239 S N 2.186 117.798 115.700 -0.146 0.000 2.217 239 S HA 0.741 5.211 4.470 0.000 0.000 0.168 239 S C -0.562 173.954 174.600 -0.140 0.000 1.526 239 S CA -0.344 57.794 58.200 -0.104 0.000 1.150 239 S CB -0.609 62.547 63.200 -0.073 0.000 1.158 239 S HN 0.570 nan 8.310 nan 0.000 0.473 240 L N 2.535 123.657 121.223 -0.169 0.000 2.409 240 L HA 0.622 4.962 4.340 0.000 0.000 0.262 240 L C -2.348 174.550 176.870 0.045 0.000 0.992 240 L CA -2.233 52.508 54.840 -0.166 0.000 0.817 240 L CB 2.294 44.026 42.059 -0.545 0.000 1.350 240 L HN 0.199 nan 8.230 nan 0.000 0.411 241 P HA 0.163 nan 4.420 nan 0.000 0.277 241 P C -0.738 176.700 177.300 0.230 0.000 1.240 241 P CA -0.314 62.856 63.100 0.118 0.000 0.798 241 P CB 0.877 32.611 31.700 0.056 0.000 0.979 242 T N 3.898 118.532 114.554 0.134 0.000 2.779 242 T HA 0.249 4.599 4.350 0.000 0.000 0.296 242 T C -1.994 172.698 174.700 -0.013 0.000 0.938 242 T CA -0.612 61.512 62.100 0.040 0.000 1.119 242 T CB -0.456 68.399 68.868 -0.021 0.000 0.891 242 T HN 0.352 nan 8.240 nan 0.000 0.526 243 P HA 0.142 nan 4.420 nan 0.000 0.268 243 P C -2.290 174.962 177.300 -0.079 0.000 1.208 243 P CA -1.173 61.908 63.100 -0.032 0.000 0.777 243 P CB -0.286 31.398 31.700 -0.027 0.000 0.875 244 P HA -0.064 nan 4.420 nan 0.000 0.265 244 P C -0.137 177.052 177.300 -0.185 0.000 1.187 244 P CA 0.418 63.322 63.100 -0.326 0.000 0.766 244 P CB -0.035 31.421 31.700 -0.407 0.000 0.820 245 F N -1.345 118.583 119.950 -0.038 0.000 2.794 245 F HA -0.209 4.318 4.527 0.000 0.000 0.335 245 F C 0.510 176.276 175.800 -0.057 0.000 0.653 245 F CA 0.329 58.303 58.000 -0.043 0.000 1.266 245 F CB -2.222 36.753 39.000 -0.042 0.000 1.666 245 F HN 0.054 nan 8.300 nan 0.000 0.314 246 V N 1.303 121.241 119.914 0.039 0.000 2.407 246 V HA 0.193 4.313 4.120 0.000 0.000 0.278 246 V C 0.628 176.695 176.094 -0.045 0.000 1.037 246 V CA -1.035 61.253 62.300 -0.021 0.000 0.900 246 V CB 1.693 33.455 31.823 -0.102 0.000 0.983 246 V HN 0.157 nan 8.190 nan 0.000 0.459 247 K N 6.081 126.461 120.400 -0.034 0.000 2.349 247 K HA 0.309 4.629 4.320 0.000 0.000 0.289 247 K C 0.035 176.599 176.600 -0.061 0.000 1.064 247 K CA -0.386 55.881 56.287 -0.033 0.000 0.947 247 K CB 0.400 32.891 32.500 -0.015 0.000 1.007 247 K HN 0.711 nan 8.250 nan 0.000 0.478 248 R N 3.554 124.016 120.500 -0.063 0.000 2.393 248 R HA 0.330 4.670 4.340 0.000 0.000 0.310 248 R C -1.535 174.743 176.300 -0.035 0.000 0.968 248 R CA -0.671 55.383 56.100 -0.076 0.000 0.867 248 R CB 1.386 31.631 30.300 -0.091 0.000 1.124 248 R HN 0.353 nan 8.270 nan 0.000 0.450 249 V N 4.592 124.490 119.914 -0.026 0.000 2.378 249 V HA 0.249 4.369 4.120 0.000 0.000 0.288 249 V C -0.533 175.565 176.094 0.007 0.000 1.016 249 V CA -0.842 61.455 62.300 -0.005 0.000 0.840 249 V CB 1.578 33.403 31.823 0.003 0.000 0.994 249 V HN 0.831 nan 8.190 nan 0.000 0.431 250 D N 3.654 124.061 120.400 0.011 0.000 2.210 250 D HA 0.562 5.202 4.640 0.000 0.000 0.249 250 D C -0.166 176.140 176.300 0.011 0.000 1.078 250 D CA 0.144 54.155 54.000 0.019 0.000 0.875 250 D CB 2.608 43.419 40.800 0.019 0.000 1.175 250 D HN 0.494 nan 8.370 nan 0.000 0.440 251 V N -1.095 118.825 119.914 0.010 0.000 3.130 251 V HA 0.444 4.564 4.120 0.000 0.000 0.310 251 V C 0.235 176.321 176.094 -0.013 0.000 1.158 251 V CA -0.856 61.445 62.300 0.002 0.000 1.029 251 V CB 2.508 34.337 31.823 0.011 0.000 1.057 251 V HN 0.357 nan 8.190 nan 0.000 0.436 252 M N 1.202 120.789 119.600 -0.022 0.000 3.058 252 M HA 0.234 4.714 4.480 0.000 0.000 0.242 252 M C 1.146 177.423 176.300 -0.039 0.000 1.512 252 M CA 1.513 56.785 55.300 -0.046 0.000 1.274 252 M CB -0.164 32.402 32.600 -0.056 0.000 1.179 252 M HN 1.046 nan 8.290 nan 0.000 0.573 253 T N -1.489 113.052 114.554 -0.021 0.000 2.881 253 T HA 0.638 4.988 4.350 0.000 0.000 0.278 253 T C 1.228 175.928 174.700 -0.000 0.000 0.982 253 T CA -0.071 62.023 62.100 -0.010 0.000 0.989 253 T CB 1.745 70.612 68.868 -0.002 0.000 1.058 253 T HN 0.209 nan 8.240 nan 0.000 0.529 254 A N 0.787 123.609 122.820 0.004 0.000 1.865 254 A HA 0.021 4.341 4.320 0.000 0.000 0.217 254 A C 2.389 179.977 177.584 0.007 0.000 1.191 254 A CA 1.627 53.668 52.037 0.007 0.000 0.623 254 A CB -1.289 17.710 19.000 -0.000 0.000 0.826 254 A HN 0.852 nan 8.150 nan 0.000 0.444 255 L N -0.801 120.424 121.223 0.004 0.000 2.012 255 L HA -0.264 4.076 4.340 0.000 0.000 0.210 255 L C 2.660 179.534 176.870 0.006 0.000 1.073 255 L CA 1.983 56.825 54.840 0.003 0.000 0.748 255 L CB -0.748 41.312 42.059 0.002 0.000 0.891 255 L HN 0.494 nan 8.230 nan 0.000 0.431 256 E N -0.396 119.808 120.200 0.006 0.000 2.118 256 E HA -0.308 4.042 4.350 0.000 0.000 0.195 256 E C 2.169 178.779 176.600 0.016 0.000 0.992 256 E CA 1.615 58.020 56.400 0.008 0.000 0.804 256 E CB -0.176 29.526 29.700 0.003 0.000 0.741 256 E HN 0.446 nan 8.360 nan 0.000 0.458 257 M N 0.787 120.399 119.600 0.021 0.000 2.132 257 M HA -0.212 4.268 4.480 0.000 0.000 0.263 257 M C 2.340 178.667 176.300 0.046 0.000 1.065 257 M CA 1.589 56.912 55.300 0.038 0.000 1.122 257 M CB 0.030 32.657 32.600 0.045 0.000 1.365 257 M HN 0.011 nan 8.290 nan 0.000 0.411 258 E N 0.056 120.274 120.200 0.030 0.000 2.085 258 E HA -0.223 4.127 4.350 0.000 0.000 0.194 258 E C 1.764 178.371 176.600 0.012 0.000 0.994 258 E CA 1.424 57.834 56.400 0.017 0.000 0.801 258 E CB -0.118 29.582 29.700 -0.001 0.000 0.743 258 E HN 0.625 nan 8.360 nan 0.000 0.453 259 A N 1.390 124.217 122.820 0.012 0.000 1.858 259 A HA -0.105 4.215 4.320 0.000 0.000 0.216 259 A C 2.462 180.057 177.584 0.019 0.000 1.190 259 A CA 2.014 54.057 52.037 0.011 0.000 0.617 259 A CB -0.948 18.058 19.000 0.009 0.000 0.827 259 A HN 0.433 nan 8.150 nan 0.000 0.443 260 A N -0.732 122.105 122.820 0.027 0.000 1.940 260 A HA -0.010 4.310 4.320 0.000 0.000 0.219 260 A C 2.253 179.868 177.584 0.051 0.000 1.176 260 A CA 1.846 53.904 52.037 0.034 0.000 0.631 260 A CB -0.925 18.096 19.000 0.035 0.000 0.814 260 A HN 0.387 nan 8.150 nan 0.000 0.446 261 V N 0.880 120.834 119.914 0.067 0.000 2.307 261 V HA -0.232 3.888 4.120 0.000 0.000 0.245 261 V C 2.186 178.305 176.094 0.042 0.000 1.045 261 V CA 2.136 64.494 62.300 0.096 0.000 1.024 261 V CB -0.854 31.042 31.823 0.121 0.000 0.651 261 V HN 0.556 nan 8.190 nan 0.000 0.449 262 N N 0.323 119.029 118.700 0.010 0.000 2.381 262 N HA -0.055 4.685 4.740 0.000 0.000 0.182 262 N C 1.828 177.346 175.510 0.013 0.000 1.025 262 N CA 1.281 54.329 53.050 -0.004 0.000 0.888 262 N CB -0.388 38.090 38.487 -0.016 0.000 0.965 262 N HN 0.484 nan 8.380 nan 0.000 0.438 263 A N 0.502 123.335 122.820 0.021 0.000 1.948 263 A HA -0.144 4.176 4.320 0.000 0.000 0.220 263 A C 1.907 179.508 177.584 0.029 0.000 1.177 263 A CA 2.286 54.336 52.037 0.023 0.000 0.636 263 A CB -0.254 18.759 19.000 0.023 0.000 0.815 263 A HN 0.424 nan 8.150 nan 0.000 0.449 264 S N -2.921 112.803 115.700 0.039 0.000 2.998 264 S HA 0.148 4.618 4.470 0.000 0.000 0.256 264 S C 0.931 175.566 174.600 0.059 0.000 0.970 264 S CA 0.550 58.777 58.200 0.044 0.000 1.238 264 S CB -0.284 62.940 63.200 0.039 0.000 1.170 264 S HN 0.584 nan 8.310 nan 0.000 0.663 265 V N 2.199 122.150 119.914 0.062 0.000 2.568 265 V HA -0.137 3.983 4.120 0.000 0.000 0.253 265 V C 2.031 178.168 176.094 0.070 0.000 1.072 265 V CA 2.224 64.571 62.300 0.078 0.000 1.084 265 V CB -0.601 31.222 31.823 -0.001 0.000 0.676 265 V HN 0.697 nan 8.190 nan 0.000 0.469 266 Q N -0.951 118.888 119.800 0.064 0.000 2.482 266 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 266 Q C 1.383 177.413 176.000 0.052 0.000 0.961 266 Q CA 0.627 56.486 55.803 0.093 0.000 0.945 266 Q CB 0.162 28.984 28.738 0.140 0.000 1.012 266 Q HN 0.626 nan 8.270 nan 0.000 0.515 267 Q N -0.394 119.429 119.800 0.038 0.000 2.188 267 Q HA 0.087 4.427 4.340 0.000 0.000 0.212 267 Q C -0.723 175.292 176.000 0.025 0.000 0.846 267 Q CA 0.099 55.908 55.803 0.010 0.000 0.989 267 Q CB 0.894 29.638 28.738 0.011 0.000 1.114 267 Q HN 0.085 nan 8.270 nan 0.000 0.488 268 Q N -0.482 119.349 119.800 0.052 0.000 2.235 268 Q HA 0.317 4.657 4.340 0.000 0.000 0.256 268 Q C 0.282 176.321 176.000 0.065 0.000 0.951 268 Q CA -0.236 55.603 55.803 0.061 0.000 0.890 268 Q CB 1.082 29.886 28.738 0.109 0.000 1.279 268 Q HN 0.164 nan 8.270 nan 0.000 0.444 269 N N 0.709 119.420 118.700 0.019 0.000 2.333 269 N HA 0.116 4.856 4.740 0.000 0.000 0.178 269 N C 0.096 175.603 175.510 -0.006 0.000 1.018 269 N CA 0.812 53.864 53.050 0.003 0.000 0.882 269 N CB 0.842 39.226 38.487 -0.170 0.000 0.984 269 N HN 0.464 nan 8.380 nan 0.000 0.434 270 I N -0.110 120.451 120.570 -0.014 0.000 2.722 270 I HA 0.270 4.440 4.170 0.000 0.000 0.295 270 I C -1.614 174.603 176.117 0.167 0.000 1.161 270 I CA -0.848 60.496 61.300 0.074 0.000 1.032 270 I CB 2.793 40.732 38.000 -0.102 0.000 1.244 270 I HN -0.201 nan 8.210 nan 0.000 0.421 271 F N 6.968 126.968 119.950 0.085 0.000 2.507 271 F HA 0.673 5.200 4.527 0.000 0.000 0.325 271 F C -1.192 174.667 175.800 0.098 0.000 1.116 271 F CA -0.494 57.547 58.000 0.069 0.000 0.930 271 F CB 1.237 40.273 39.000 0.060 0.000 1.146 271 F HN 0.190 nan 8.300 nan 0.000 0.447 272 I N 5.972 126.158 120.570 -0.639 0.000 2.428 272 I HA 0.292 4.462 4.170 0.000 0.000 0.279 272 I C 0.432 176.233 176.117 -0.528 0.000 1.040 272 I CA -0.760 60.349 61.300 -0.319 0.000 1.171 272 I CB 1.317 39.258 38.000 -0.099 0.000 1.312 272 I HN 0.851 nan 8.210 nan 0.000 0.470 273 G N 3.977 112.659 108.800 -0.197 0.000 2.389 273 G HA2 0.172 4.132 3.960 0.000 0.000 0.287 273 G HA3 0.172 4.132 3.960 0.000 0.000 0.287 273 G C 0.407 175.376 174.900 0.116 0.000 1.126 273 G CA -0.159 44.972 45.100 0.052 0.000 1.073 273 G HN 0.786 nan 8.290 nan 0.000 0.429 274 C N 2.336 121.596 119.300 -0.065 0.000 3.123 274 C HA 0.569 5.029 4.460 0.000 0.000 0.399 274 C C 1.972 176.879 174.990 -0.138 0.000 1.320 274 C CA 0.599 59.474 59.018 -0.239 0.000 1.949 274 C CB -0.680 26.848 27.740 -0.354 0.000 2.692 274 C HN 0.901 nan 8.230 nan 0.000 0.623 275 A N 1.149 123.944 122.820 -0.042 0.000 2.555 275 A HA 0.432 4.752 4.320 0.000 0.000 0.233 275 A C 0.472 178.069 177.584 0.021 0.000 1.060 275 A CA 0.857 52.892 52.037 -0.003 0.000 0.759 275 A CB 0.038 19.057 19.000 0.031 0.000 0.995 275 A HN 0.901 nan 8.150 nan 0.000 0.506 276 A N 2.966 125.793 122.820 0.012 0.000 2.798 276 A HA 0.508 4.828 4.320 0.000 0.000 0.316 276 A C 0.050 177.646 177.584 0.019 0.000 1.506 276 A CA -0.391 51.661 52.037 0.025 0.000 1.162 276 A CB -0.641 18.355 19.000 -0.007 0.000 1.138 276 A HN 0.867 nan 8.150 nan 0.000 0.532 277 V N 2.038 121.973 119.914 0.036 0.000 2.583 277 V HA 0.383 4.503 4.120 0.000 0.000 0.287 277 V C 1.074 177.176 176.094 0.014 0.000 1.051 277 V CA -0.182 62.133 62.300 0.025 0.000 1.010 277 V CB 1.053 32.897 31.823 0.035 0.000 0.988 277 V HN 0.901 nan 8.190 nan 0.000 0.478 278 A N 3.195 126.021 122.820 0.009 0.000 2.476 278 A HA 0.136 4.456 4.320 0.000 0.000 0.275 278 A C 1.125 178.698 177.584 -0.018 0.000 1.133 278 A CA -0.286 51.761 52.037 0.016 0.000 0.797 278 A CB -0.249 18.771 19.000 0.032 0.000 1.081 278 A HN 0.913 nan 8.150 nan 0.000 0.510 279 D N 0.839 121.218 120.400 -0.036 0.000 2.218 279 D HA -0.069 4.571 4.640 0.000 0.000 0.204 279 D C -0.353 175.659 176.300 -0.482 0.000 0.976 279 D CA 1.880 55.738 54.000 -0.237 0.000 0.853 279 D CB 0.040 40.703 40.800 -0.229 0.000 0.939 279 D HN 0.697 nan 8.370 nan 0.000 0.481 280 Y N -0.966 119.341 120.300 0.013 0.000 2.553 280 Y HA 0.355 4.905 4.550 0.000 0.000 0.347 280 Y C 0.495 176.402 175.900 0.012 0.000 1.019 280 Y CA -1.246 56.860 58.100 0.011 0.000 1.032 280 Y CB 1.655 40.120 38.460 0.008 0.000 1.284 280 Y HN -0.288 nan 8.280 nan 0.000 0.466 281 R N 0.935 121.544 120.500 0.181 0.000 2.939 281 R HA 0.966 5.306 4.340 0.000 0.000 0.254 281 R C -1.144 175.216 176.300 0.100 0.000 1.123 281 R CA -1.285 54.881 56.100 0.109 0.000 1.020 281 R CB 1.324 31.663 30.300 0.065 0.000 1.206 281 R HN 0.660 nan 8.270 nan 0.000 0.491 282 A N 0.553 123.413 122.820 0.068 0.000 2.440 282 A HA 0.468 4.788 4.320 0.000 0.000 0.251 282 A C 1.189 178.800 177.584 0.045 0.000 1.089 282 A CA 0.050 52.117 52.037 0.050 0.000 0.779 282 A CB 0.502 19.524 19.000 0.038 0.000 1.022 282 A HN 0.957 nan 8.150 nan 0.000 0.492 283 A N 2.366 125.209 122.820 0.038 0.000 1.883 283 A HA 0.132 4.452 4.320 0.000 0.000 0.217 283 A C 1.185 178.784 177.584 0.024 0.000 1.186 283 A CA 2.096 54.153 52.037 0.032 0.000 0.624 283 A CB -0.398 18.617 19.000 0.024 0.000 0.822 283 A HN 0.779 nan 8.150 nan 0.000 0.444 284 T N -0.819 113.747 114.554 0.020 0.000 2.881 284 T HA 0.511 4.861 4.350 0.000 0.000 0.290 284 T C -1.090 173.621 174.700 0.017 0.000 1.000 284 T CA -0.399 61.711 62.100 0.016 0.000 0.978 284 T CB 1.911 70.786 68.868 0.012 0.000 0.997 284 T HN -0.032 nan 8.240 nan 0.000 0.443 285 V N 3.107 123.032 119.914 0.017 0.000 2.350 285 V HA 0.617 4.737 4.120 0.000 0.000 0.276 285 V C 0.743 176.847 176.094 0.015 0.000 1.028 285 V CA -0.875 61.437 62.300 0.019 0.000 0.860 285 V CB 0.898 32.734 31.823 0.022 0.000 0.990 285 V HN 1.144 nan 8.190 nan 0.000 0.453 286 A N 8.490 131.318 122.820 0.014 0.000 2.507 286 A HA 0.346 4.666 4.320 0.000 0.000 0.235 286 A C -0.828 176.763 177.584 0.012 0.000 1.070 286 A CA -0.440 51.604 52.037 0.011 0.000 0.768 286 A CB -0.002 19.004 19.000 0.009 0.000 1.011 286 A HN 0.714 nan 8.150 nan 0.000 0.502 287 P HA 0.098 nan 4.420 nan 0.000 0.239 287 P C -0.045 177.260 177.300 0.009 0.000 1.188 287 P CA 0.767 63.873 63.100 0.009 0.000 0.794 287 P CB 0.449 32.153 31.700 0.007 0.000 0.937 288 E N -0.414 119.791 120.200 0.009 0.000 2.367 288 E HA 0.297 4.647 4.350 0.000 0.000 0.273 288 E C -0.645 175.961 176.600 0.009 0.000 0.903 288 E CA -1.094 55.311 56.400 0.009 0.000 0.764 288 E CB 2.161 31.865 29.700 0.006 0.000 1.252 288 E HN -0.167 nan 8.360 nan 0.000 0.446 289 K N 1.880 122.285 120.400 0.010 0.000 2.559 289 K HA 0.012 4.332 4.320 0.000 0.000 0.279 289 K C -0.451 176.152 176.600 0.005 0.000 0.967 289 K CA 0.433 56.725 56.287 0.009 0.000 1.000 289 K CB 0.330 32.835 32.500 0.008 0.000 0.890 289 K HN 0.372 nan 8.250 nan 0.000 0.501 300 L N -0.495 120.720 121.223 -0.013 0.000 2.866 300 L HA 0.598 4.938 4.340 0.000 0.000 0.262 300 L C -1.994 174.866 176.870 -0.017 0.000 0.986 300 L CA 0.147 54.979 54.840 -0.014 0.000 0.925 300 L CB 2.340 44.390 42.059 -0.014 0.000 1.484 300 L HN 0.587 nan 8.230 nan 0.000 0.414 301 T N 3.863 118.406 114.554 -0.017 0.000 2.881 301 T HA 0.682 5.032 4.350 0.000 0.000 0.290 301 T C -0.605 174.082 174.700 -0.022 0.000 1.000 301 T CA -0.172 61.915 62.100 -0.021 0.000 0.978 301 T CB 1.195 70.050 68.868 -0.021 0.000 0.997 301 T HN 0.512 nan 8.240 nan 0.000 0.443 302 I N 2.936 123.489 120.570 -0.028 0.000 2.336 302 I HA 0.366 4.536 4.170 0.000 0.000 0.292 302 I C 0.371 176.468 176.117 -0.033 0.000 0.991 302 I CA -0.740 60.544 61.300 -0.026 0.000 1.227 302 I CB 1.260 39.244 38.000 -0.028 0.000 1.366 302 I HN 0.282 nan 8.210 nan 0.000 0.466 303 K N 7.156 127.543 120.400 -0.021 0.000 2.227 303 K HA 0.555 4.875 4.320 0.000 0.000 0.280 303 K C -0.708 175.887 176.600 -0.008 0.000 1.041 303 K CA -0.571 55.705 56.287 -0.019 0.000 0.905 303 K CB 1.171 33.666 32.500 -0.008 0.000 1.068 303 K HN 0.427 nan 8.250 nan 0.000 0.470 304 M N 2.371 121.959 119.600 -0.019 0.000 2.662 304 M HA 0.419 4.899 4.480 0.000 0.000 0.310 304 M C -0.407 175.951 176.300 0.095 0.000 1.204 304 M CA -1.189 54.125 55.300 0.025 0.000 0.891 304 M CB 1.603 34.162 32.600 -0.069 0.000 1.732 304 M HN 0.390 nan 8.290 nan 0.000 0.467 305 V N -0.396 119.630 119.914 0.186 0.000 2.760 305 V HA 0.624 4.744 4.120 0.000 0.000 0.309 305 V C -0.526 175.714 176.094 0.245 0.000 1.077 305 V CA -1.122 61.293 62.300 0.191 0.000 0.910 305 V CB 1.850 33.730 31.823 0.094 0.000 1.008 305 V HN 0.880 nan 8.190 nan 0.000 0.424 306 K N 3.734 124.244 120.400 0.182 0.000 2.485 306 K HA 0.188 4.508 4.320 0.000 0.000 0.277 306 K C 0.189 176.715 176.600 -0.123 0.000 0.990 306 K CA 0.712 56.909 56.287 -0.149 0.000 0.994 306 K CB 0.126 32.526 32.500 -0.167 0.000 0.906 306 K HN 0.956 nan 8.250 nan 0.000 0.488 307 N N 3.107 121.686 118.700 -0.202 0.000 2.476 307 N HA 0.352 5.092 4.740 0.000 0.000 0.275 307 N C -2.502 172.945 175.510 -0.106 0.000 1.190 307 N CA -1.716 51.271 53.050 -0.104 0.000 0.977 307 N CB 0.812 39.248 38.487 -0.084 0.000 1.200 307 N HN 0.509 nan 8.380 nan 0.000 0.515 308 P HA 0.001 nan 4.420 nan 0.000 0.275 308 P C -1.224 176.045 177.300 -0.052 0.000 1.228 308 P CA 0.037 63.104 63.100 -0.054 0.000 0.786 308 P CB 0.683 32.361 31.700 -0.037 0.000 0.927 309 D N 2.729 123.099 120.400 -0.050 0.000 2.453 309 D HA 0.111 4.751 4.640 0.000 0.000 0.223 309 D C 1.402 177.687 176.300 -0.025 0.000 1.183 309 D CA -0.360 53.620 54.000 -0.033 0.000 0.933 309 D CB -0.087 40.692 40.800 -0.034 0.000 1.038 309 D HN 0.199 nan 8.370 nan 0.000 0.513 310 I N 2.722 123.288 120.570 -0.007 0.000 2.091 310 I HA -0.289 3.881 4.170 0.000 0.000 0.239 310 I C 2.444 178.520 176.117 -0.069 0.000 1.061 310 I CA 0.781 62.069 61.300 -0.020 0.000 1.317 310 I CB -0.236 37.794 38.000 0.050 0.000 1.031 310 I HN 0.284 nan 8.210 nan 0.000 0.401 311 V N 0.884 120.819 119.914 0.033 0.000 2.407 311 V HA -0.281 3.839 4.120 0.000 0.000 0.248 311 V C 2.577 178.647 176.094 -0.039 0.000 1.055 311 V CA 2.115 64.441 62.300 0.043 0.000 1.049 311 V CB -0.377 31.593 31.823 0.245 0.000 0.662 311 V HN 0.474 nan 8.190 nan 0.000 0.455 312 A N -0.149 122.658 122.820 -0.020 0.000 1.898 312 A HA 0.007 4.327 4.320 0.000 0.000 0.216 312 A C 2.363 179.908 177.584 -0.065 0.000 1.181 312 A CA 1.691 53.709 52.037 -0.031 0.000 0.620 312 A CB -1.301 17.686 19.000 -0.021 0.000 0.819 312 A HN 0.626 nan 8.150 nan 0.000 0.442 313 G N -0.610 108.140 108.800 -0.083 0.000 2.422 313 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 313 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 313 G C 1.476 176.295 174.900 -0.135 0.000 1.146 313 G CA 1.217 46.260 45.100 -0.096 0.000 0.769 313 G HN 0.305 nan 8.290 nan 0.000 0.547 314 V N 1.384 121.165 119.914 -0.221 0.000 2.307 314 V HA -0.073 4.047 4.120 0.000 0.000 0.245 314 V C 3.268 179.265 176.094 -0.163 0.000 1.045 314 V CA 1.902 64.029 62.300 -0.288 0.000 1.024 314 V CB -0.694 30.740 31.823 -0.648 0.000 0.651 314 V HN 0.444 nan 8.190 nan 0.000 0.449 315 A N -0.235 122.513 122.820 -0.120 0.000 2.121 315 A HA 0.046 4.366 4.320 0.000 0.000 0.218 315 A C 2.225 179.780 177.584 -0.048 0.000 1.154 315 A CA 1.565 53.565 52.037 -0.062 0.000 0.679 315 A CB -0.469 18.506 19.000 -0.041 0.000 0.795 315 A HN 0.562 nan 8.150 nan 0.000 0.458 316 A N -1.040 121.747 122.820 -0.056 0.000 2.169 316 A HA 0.366 4.686 4.320 0.000 0.000 0.212 316 A C 0.702 178.260 177.584 -0.043 0.000 1.153 316 A CA -0.075 51.936 52.037 -0.044 0.000 0.756 316 A CB -0.326 18.647 19.000 -0.046 0.000 0.813 316 A HN 0.340 nan 8.150 nan 0.000 0.471 317 L N 0.484 121.677 121.223 -0.050 0.000 2.578 317 L HA 0.035 4.375 4.340 0.000 0.000 0.279 317 L C 1.168 178.017 176.870 -0.036 0.000 1.227 317 L CA 0.904 55.717 54.840 -0.045 0.000 0.900 317 L CB 0.319 42.355 42.059 -0.038 0.000 1.144 317 L HN 0.268 nan 8.230 nan 0.000 0.496 318 K N 1.041 121.412 120.400 -0.049 0.000 2.334 318 K HA 0.110 4.430 4.320 0.000 0.000 0.195 318 K C -0.253 176.305 176.600 -0.069 0.000 1.045 318 K CA 0.251 56.510 56.287 -0.047 0.000 1.004 318 K CB 0.411 32.881 32.500 -0.050 0.000 0.837 318 K HN 0.486 nan 8.250 nan 0.000 0.510 319 D N 0.188 120.517 120.400 -0.120 0.000 2.481 319 D HA 0.149 4.789 4.640 0.000 0.000 0.246 319 D C -0.922 175.261 176.300 -0.195 0.000 1.109 319 D CA -0.253 53.580 54.000 -0.279 0.000 0.845 319 D CB 0.602 41.146 40.800 -0.427 0.000 1.160 319 D HN 0.145 nan 8.370 nan 0.000 0.534 320 H N 0.385 119.465 119.070 0.017 0.000 2.886 320 H HA -0.195 4.361 4.556 0.000 0.000 0.294 320 H C 0.318 175.664 175.328 0.031 0.000 1.246 320 H CA 0.467 56.531 56.048 0.027 0.000 1.142 320 H CB -1.777 27.999 29.762 0.023 0.000 1.358 320 H HN 0.463 nan 8.280 nan 0.000 0.406 321 R N 2.333 122.914 120.500 0.136 0.000 2.421 321 R HA 0.181 4.521 4.340 0.000 0.000 0.305 321 R C -1.937 174.437 176.300 0.123 0.000 1.039 321 R CA -0.816 55.335 56.100 0.085 0.000 1.003 321 R CB 0.773 31.102 30.300 0.047 0.000 0.959 321 R HN 0.120 nan 8.270 nan 0.000 0.427 322 P HA 0.004 nan 4.420 nan 0.000 0.293 322 P C -1.219 176.226 177.300 0.242 0.000 1.304 322 P CA -0.476 62.743 63.100 0.198 0.000 0.767 322 P CB 0.356 32.172 31.700 0.193 0.000 1.247 323 Y N 0.194 120.612 120.300 0.197 0.000 2.465 323 Y HA 0.245 4.795 4.550 0.000 0.000 0.331 323 Y C -0.415 175.593 175.900 0.179 0.000 1.102 323 Y CA 0.160 58.385 58.100 0.207 0.000 1.358 323 Y CB 0.223 38.872 38.460 0.314 0.000 1.213 323 Y HN -0.047 nan 8.280 nan 0.000 0.525 324 V N 7.643 127.444 119.914 -0.188 0.000 2.370 324 V HA 0.379 4.499 4.120 0.000 0.000 0.283 324 V C -0.633 175.443 176.094 -0.030 0.000 1.023 324 V CA -0.874 61.433 62.300 0.011 0.000 0.857 324 V CB 1.183 33.020 31.823 0.023 0.000 0.985 324 V HN 0.572 nan 8.190 nan 0.000 0.443 325 V N 4.137 124.151 119.914 0.167 0.000 2.448 325 V HA 0.856 4.976 4.120 0.000 0.000 0.295 325 V C 0.615 176.825 176.094 0.194 0.000 1.025 325 V CA -0.119 62.264 62.300 0.139 0.000 0.859 325 V CB 1.673 33.595 31.823 0.165 0.000 0.988 325 V HN 0.972 nan 8.190 nan 0.000 0.431 326 G N 2.575 111.462 108.800 0.145 0.000 2.685 326 G HA2 0.783 4.743 3.960 0.000 0.000 0.298 326 G HA3 0.783 4.743 3.960 0.000 0.000 0.298 326 G C -1.702 173.297 174.900 0.165 0.000 1.277 326 G CA -0.499 44.739 45.100 0.230 0.000 0.986 326 G HN 0.338 nan 8.290 nan 0.000 0.487 327 F N -0.352 119.668 119.950 0.117 0.000 2.538 327 F HA 0.714 5.241 4.527 0.000 0.000 0.325 327 F C 0.452 176.329 175.800 0.127 0.000 1.066 327 F CA -0.731 57.341 58.000 0.121 0.000 0.946 327 F CB 2.710 41.776 39.000 0.110 0.000 1.199 327 F HN 0.593 nan 8.300 nan 0.000 0.473 328 A N 1.687 124.673 122.820 0.275 0.000 2.332 328 A HA 0.786 5.106 4.320 0.000 0.000 0.300 328 A C -1.135 176.592 177.584 0.237 0.000 1.153 328 A CA -0.584 51.588 52.037 0.225 0.000 0.764 328 A CB 0.580 19.685 19.000 0.176 0.000 1.174 328 A HN 0.884 nan 8.150 nan 0.000 0.467 329 A N 3.314 126.273 122.820 0.231 0.000 2.540 329 A HA 0.643 4.963 4.320 0.000 0.000 0.340 329 A C -0.331 177.365 177.584 0.186 0.000 1.424 329 A CA -0.402 51.761 52.037 0.210 0.000 0.940 329 A CB 0.096 19.250 19.000 0.257 0.000 1.149 329 A HN 0.654 nan 8.150 nan 0.000 0.505 330 E N 1.095 121.388 120.200 0.155 0.000 2.191 330 E HA 0.317 4.667 4.350 0.000 0.000 0.274 330 E C 0.954 177.604 176.600 0.084 0.000 0.948 330 E CA -0.150 56.340 56.400 0.149 0.000 0.802 330 E CB 1.556 31.338 29.700 0.137 0.000 1.137 330 E HN 0.612 nan 8.360 nan 0.000 0.397 331 T N -0.892 113.714 114.554 0.087 0.000 3.067 331 T HA 0.008 4.358 4.350 0.000 0.000 0.261 331 T C 0.390 175.092 174.700 0.004 0.000 1.110 331 T CA 0.292 62.421 62.100 0.048 0.000 1.113 331 T CB -0.290 68.624 68.868 0.076 0.000 0.917 331 T HN 0.546 nan 8.240 nan 0.000 0.499 332 N N -0.530 118.146 118.700 -0.040 0.000 3.265 332 N HA 0.156 4.896 4.740 0.000 0.000 0.235 332 N C -0.648 174.697 175.510 -0.275 0.000 1.343 332 N CA -0.529 52.458 53.050 -0.106 0.000 0.904 332 N CB -0.116 38.327 38.487 -0.073 0.000 1.492 332 N HN 0.063 nan 8.380 nan 0.000 0.504 333 N N -0.633 117.917 118.700 -0.250 0.000 2.735 333 N HA -0.233 4.507 4.740 0.000 0.000 0.248 333 N C 0.088 175.359 175.510 -0.399 0.000 1.083 333 N CA 0.559 53.395 53.050 -0.356 0.000 0.703 333 N CB -0.494 37.653 38.487 -0.567 0.000 1.005 333 N HN 0.409 nan 8.380 nan 0.000 0.550 334 V N 0.100 119.897 119.914 -0.194 0.000 2.220 334 V HA -0.322 3.798 4.120 0.000 0.000 0.250 334 V C 2.283 178.347 176.094 -0.051 0.000 1.056 334 V CA 2.632 64.886 62.300 -0.076 0.000 1.016 334 V CB -0.640 31.204 31.823 0.034 0.000 0.639 334 V HN 0.565 nan 8.190 nan 0.000 0.446 335 E N -0.344 119.838 120.200 -0.031 0.000 2.114 335 E HA -0.302 4.048 4.350 0.000 0.000 0.199 335 E C 2.203 178.611 176.600 -0.321 0.000 1.008 335 E CA 1.650 57.952 56.400 -0.163 0.000 0.810 335 E CB -0.100 29.562 29.700 -0.064 0.000 0.739 335 E HN 0.582 nan 8.360 nan 0.000 0.456 336 E N 0.375 120.464 120.200 -0.185 0.000 2.005 336 E HA -0.207 4.143 4.350 0.000 0.000 0.198 336 E C 2.044 178.668 176.600 0.040 0.000 1.010 336 E CA 1.572 57.911 56.400 -0.102 0.000 0.825 336 E CB -0.919 28.742 29.700 -0.065 0.000 0.769 336 E HN 0.564 nan 8.360 nan 0.000 0.456 337 Y N 0.541 120.786 120.300 -0.092 0.000 2.181 337 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 337 Y C 2.391 178.241 175.900 -0.083 0.000 1.179 337 Y CA 0.272 58.335 58.100 -0.061 0.000 1.179 337 Y CB -0.232 38.220 38.460 -0.014 0.000 0.973 337 Y HN 0.111 nan 8.280 nan 0.000 0.519 338 A N 1.117 123.958 122.820 0.035 0.000 1.845 338 A HA -0.233 4.087 4.320 0.000 0.000 0.215 338 A C 2.148 179.638 177.584 -0.156 0.000 1.195 338 A CA 1.852 53.858 52.037 -0.052 0.000 0.616 338 A CB -0.688 18.250 19.000 -0.103 0.000 0.832 338 A HN 0.420 nan 8.150 nan 0.000 0.443 339 R N -0.404 119.874 120.500 -0.371 0.000 2.152 339 R HA -0.122 4.218 4.340 0.000 0.000 0.232 339 R C 2.311 178.526 176.300 -0.141 0.000 1.117 339 R CA 1.387 57.295 56.100 -0.320 0.000 0.981 339 R CB -0.331 29.710 30.300 -0.432 0.000 0.870 339 R HN 0.690 nan 8.270 nan 0.000 0.451 340 Q N 0.810 120.556 119.800 -0.091 0.000 2.049 340 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 340 Q C 1.920 177.897 176.000 -0.037 0.000 0.971 340 Q CA 1.117 56.889 55.803 -0.052 0.000 0.833 340 Q CB 0.063 28.781 28.738 -0.035 0.000 0.896 340 Q HN 0.280 nan 8.270 nan 0.000 0.434 341 K N 0.643 121.029 120.400 -0.022 0.000 2.032 341 K HA -0.177 4.143 4.320 0.000 0.000 0.209 341 K C 2.153 178.757 176.600 0.006 0.000 1.048 341 K CA 1.008 57.293 56.287 -0.003 0.000 0.927 341 K CB -0.167 32.348 32.500 0.025 0.000 0.712 341 K HN 0.071 nan 8.250 nan 0.000 0.441 342 R N 1.040 121.546 120.500 0.009 0.000 2.112 342 R HA -0.182 4.158 4.340 0.000 0.000 0.242 342 R C 2.229 178.535 176.300 0.010 0.000 1.137 342 R CA 1.789 57.903 56.100 0.025 0.000 0.944 342 R CB -0.309 30.016 30.300 0.041 0.000 0.857 342 R HN 0.175 nan 8.270 nan 0.000 0.435 343 I N -0.123 120.443 120.570 -0.006 0.000 2.202 343 I HA -0.242 3.928 4.170 0.000 0.000 0.242 343 I C 2.517 178.627 176.117 -0.012 0.000 1.091 343 I CA 1.194 62.488 61.300 -0.010 0.000 1.368 343 I CB -0.265 37.723 38.000 -0.020 0.000 1.058 343 I HN 0.174 nan 8.210 nan 0.000 0.410 344 R N 1.341 121.832 120.500 -0.016 0.000 2.103 344 R HA -0.185 4.155 4.340 0.000 0.000 0.234 344 R C 2.226 178.519 176.300 -0.013 0.000 1.132 344 R CA 1.656 57.745 56.100 -0.018 0.000 0.925 344 R CB -0.400 29.886 30.300 -0.024 0.000 0.842 344 R HN 0.302 nan 8.270 nan 0.000 0.430 345 K N 0.124 120.521 120.400 -0.006 0.000 2.362 345 K HA -0.085 4.235 4.320 0.000 0.000 0.200 345 K C 0.331 176.928 176.600 -0.006 0.000 1.046 345 K CA 0.741 57.026 56.287 -0.003 0.000 0.952 345 K CB -0.278 32.230 32.500 0.013 0.000 0.753 345 K HN 0.382 nan 8.250 nan 0.000 0.466 346 N N 0.649 119.347 118.700 -0.004 0.000 2.814 346 N HA -0.149 4.591 4.740 0.000 0.000 0.247 346 N C -1.035 174.467 175.510 -0.014 0.000 1.089 346 N CA -0.269 52.776 53.050 -0.008 0.000 0.682 346 N CB -1.149 37.330 38.487 -0.013 0.000 0.970 346 N HN 0.073 nan 8.380 nan 0.000 0.554 347 L N 0.228 121.449 121.223 -0.004 0.000 2.418 347 L HA 0.255 4.595 4.340 0.000 0.000 0.265 347 L C 1.548 178.388 176.870 -0.051 0.000 1.143 347 L CA -0.712 54.117 54.840 -0.017 0.000 0.809 347 L CB 0.567 42.640 42.059 0.024 0.000 1.124 347 L HN 0.122 nan 8.230 nan 0.000 0.456 348 D N 0.866 121.161 120.400 -0.176 0.000 2.162 348 D HA 0.072 4.712 4.640 0.000 0.000 0.203 348 D C 0.031 176.300 176.300 -0.052 0.000 0.967 348 D CA 1.337 55.184 54.000 -0.255 0.000 0.840 348 D CB 0.592 40.842 40.800 -0.917 0.000 0.972 348 D HN 0.196 nan 8.370 nan 0.000 0.482 349 L N 0.125 121.323 121.223 -0.043 0.000 2.445 349 L HA 0.510 4.850 4.340 0.000 0.000 0.262 349 L C -1.753 175.170 176.870 0.089 0.000 0.974 349 L CA -0.668 54.251 54.840 0.132 0.000 0.822 349 L CB 2.913 45.081 42.059 0.182 0.000 1.339 349 L HN -0.202 nan 8.230 nan 0.000 0.409 350 I N 3.447 124.093 120.570 0.127 0.000 2.647 350 I HA 0.596 4.766 4.170 0.000 0.000 0.295 350 I C -1.384 174.734 176.117 0.002 0.000 1.078 350 I CA -0.333 61.000 61.300 0.055 0.000 1.048 350 I CB 1.683 39.753 38.000 0.117 0.000 1.239 350 I HN 0.774 nan 8.210 nan 0.000 0.421 351 C N 6.926 126.086 119.300 -0.233 0.000 2.293 351 C HA 0.846 5.306 4.460 0.000 0.000 0.323 351 C C 0.406 175.318 174.990 -0.130 0.000 1.240 351 C CA -0.657 58.173 59.018 -0.313 0.000 1.497 351 C CB -0.048 27.190 27.740 -0.838 0.000 2.171 351 C HN 0.764 nan 8.230 nan 0.000 0.465 352 A N 4.439 127.303 122.820 0.074 0.000 2.324 352 A HA 0.848 5.168 4.320 0.000 0.000 0.330 352 A C -0.265 177.421 177.584 0.170 0.000 1.165 352 A CA -0.562 51.577 52.037 0.169 0.000 0.813 352 A CB 0.634 19.782 19.000 0.247 0.000 1.197 352 A HN 0.990 nan 8.150 nan 0.000 0.484 353 N N 0.868 119.671 118.700 0.172 0.000 2.509 353 N HA 0.430 5.170 4.740 0.000 0.000 0.280 353 N C -1.855 173.709 175.510 0.090 0.000 1.306 353 N CA -0.856 52.273 53.050 0.132 0.000 0.782 353 N CB 1.889 40.463 38.487 0.145 0.000 1.493 353 N HN 0.434 nan 8.380 nan 0.000 0.498 354 D N 1.361 121.785 120.400 0.040 0.000 2.412 354 D HA 0.151 4.791 4.640 0.000 0.000 0.224 354 D C 0.313 176.568 176.300 -0.076 0.000 1.093 354 D CA -0.426 53.574 54.000 0.001 0.000 0.850 354 D CB 1.616 42.415 40.800 -0.001 0.000 1.046 354 D HN 0.470 nan 8.370 nan 0.000 0.507 355 V N 1.941 121.789 119.914 -0.110 0.000 3.110 355 V HA 0.137 4.257 4.120 0.000 0.000 0.368 355 V C 1.330 177.281 176.094 -0.238 0.000 1.332 355 V CA 0.203 62.314 62.300 -0.316 0.000 1.287 355 V CB -0.326 31.234 31.823 -0.438 0.000 1.277 355 V HN 0.413 nan 8.190 nan 0.000 0.502 356 S N -0.445 115.186 115.700 -0.115 0.000 2.501 356 S HA 0.218 4.688 4.470 0.000 0.000 0.220 356 S C 0.712 175.273 174.600 -0.064 0.000 0.997 356 S CA -0.042 58.125 58.200 -0.056 0.000 0.919 356 S CB -0.208 62.979 63.200 -0.022 0.000 0.778 356 S HN 0.766 nan 8.310 nan 0.000 0.523 357 Q N 0.709 120.449 119.800 -0.100 0.000 2.399 357 Q HA 0.417 4.757 4.340 0.000 0.000 0.276 357 Q C -2.205 173.732 176.000 -0.105 0.000 1.098 357 Q CA -2.402 53.354 55.803 -0.077 0.000 0.827 357 Q CB 1.716 30.422 28.738 -0.054 0.000 1.386 357 Q HN 0.035 nan 8.270 nan 0.000 0.443 358 P HA -0.124 nan 4.420 nan 0.000 0.231 358 P C 0.978 178.251 177.300 -0.046 0.000 1.168 358 P CA 1.079 64.148 63.100 -0.051 0.000 0.779 358 P CB 0.246 31.932 31.700 -0.023 0.000 0.844 359 T N -2.800 111.726 114.554 -0.045 0.000 2.770 359 T HA -0.074 4.276 4.350 0.000 0.000 0.263 359 T C 1.209 175.885 174.700 -0.040 0.000 1.039 359 T CA 0.734 62.815 62.100 -0.033 0.000 1.142 359 T CB -0.472 68.380 68.868 -0.026 0.000 0.868 359 T HN 0.254 nan 8.240 nan 0.000 0.435 360 Q N -0.024 119.739 119.800 -0.062 0.000 2.712 360 Q HA 0.623 4.963 4.340 0.000 0.000 0.267 360 Q C 0.671 176.591 176.000 -0.133 0.000 1.062 360 Q CA -0.874 54.890 55.803 -0.065 0.000 0.888 360 Q CB 1.503 30.213 28.738 -0.047 0.000 1.374 360 Q HN 0.493 nan 8.270 nan 0.000 0.498 361 G N 0.294 109.022 108.800 -0.121 0.000 2.578 361 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 361 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 361 G C -0.639 174.190 174.900 -0.118 0.000 1.176 361 G CA -0.194 44.768 45.100 -0.230 0.000 0.968 361 G HN 0.709 nan 8.290 nan 0.000 0.583 362 F N 0.008 119.972 119.950 0.023 0.000 2.411 362 F HA 0.743 5.270 4.527 0.000 0.000 0.324 362 F C 1.398 177.194 175.800 -0.007 0.000 1.086 362 F CA -0.203 57.804 58.000 0.011 0.000 1.028 362 F CB 0.873 39.892 39.000 0.031 0.000 1.284 362 F HN 0.616 nan 8.300 nan 0.000 0.501 363 N N -1.363 117.524 118.700 0.311 0.000 2.885 363 N HA -0.242 4.498 4.740 0.000 0.000 0.215 363 N C 0.230 175.795 175.510 0.092 0.000 0.893 363 N CA 1.549 54.698 53.050 0.164 0.000 1.147 363 N CB -1.360 37.241 38.487 0.191 0.000 0.967 363 N HN 0.825 nan 8.380 nan 0.000 0.601 364 S N -0.002 115.749 115.700 0.085 0.000 2.694 364 S HA 0.438 4.908 4.470 0.000 0.000 0.278 364 S C 0.477 175.093 174.600 0.027 0.000 1.152 364 S CA -0.514 57.709 58.200 0.038 0.000 1.010 364 S CB 1.515 64.726 63.200 0.017 0.000 1.104 364 S HN 0.079 nan 8.310 nan 0.000 0.547 365 D N 0.241 120.651 120.400 0.016 0.000 2.395 365 D HA 0.241 4.881 4.640 0.000 0.000 0.213 365 D C -0.458 175.851 176.300 0.016 0.000 1.110 365 D CA 0.063 54.072 54.000 0.014 0.000 0.835 365 D CB 0.087 40.893 40.800 0.009 0.000 0.965 365 D HN 0.346 nan 8.370 nan 0.000 0.505 366 N N 1.123 119.831 118.700 0.013 0.000 2.381 366 N HA 0.405 5.145 4.740 0.000 0.000 0.294 366 N C -0.972 174.547 175.510 0.015 0.000 1.216 366 N CA -0.420 52.637 53.050 0.012 0.000 0.803 366 N CB 2.168 40.657 38.487 0.003 0.000 1.372 366 N HN -0.111 nan 8.380 nan 0.000 0.500 367 N N -0.760 117.953 118.700 0.022 0.000 3.126 367 N HA 0.434 5.174 4.740 0.000 0.000 0.233 367 N C -2.007 173.526 175.510 0.039 0.000 1.069 367 N CA -0.383 52.686 53.050 0.032 0.000 1.071 367 N CB 1.465 39.987 38.487 0.060 0.000 1.683 367 N HN 0.620 nan 8.380 nan 0.000 0.586 368 A N 2.514 125.355 122.820 0.035 0.000 2.325 368 A HA 0.890 5.210 4.320 0.000 0.000 0.333 368 A C -1.039 176.580 177.584 0.058 0.000 1.155 368 A CA -0.375 51.681 52.037 0.032 0.000 0.814 368 A CB 0.667 19.674 19.000 0.013 0.000 1.206 368 A HN 0.562 nan 8.150 nan 0.000 0.482 369 L N 0.911 122.164 121.223 0.051 0.000 2.393 369 L HA 0.471 4.811 4.340 0.000 0.000 0.260 369 L C -0.680 176.229 176.870 0.065 0.000 1.002 369 L CA -0.486 54.397 54.840 0.071 0.000 0.818 369 L CB 2.588 44.689 42.059 0.070 0.000 1.369 369 L HN 0.955 nan 8.230 nan 0.000 0.412 370 H N 3.161 122.188 119.070 -0.070 0.000 2.970 370 H HA 0.461 5.017 4.556 0.000 0.000 0.315 370 H C -1.253 173.839 175.328 -0.393 0.000 0.992 370 H CA -0.795 55.120 56.048 -0.222 0.000 1.363 370 H CB 1.106 30.770 29.762 -0.164 0.000 1.532 370 H HN 0.369 nan 8.280 nan 0.000 0.514 371 L N 5.890 127.027 121.223 -0.142 0.000 2.331 371 L HA 0.300 4.640 4.340 0.000 0.000 0.278 371 L C -0.845 175.818 176.870 -0.346 0.000 1.106 371 L CA -0.088 54.681 54.840 -0.120 0.000 0.824 371 L CB 0.460 42.603 42.059 0.140 0.000 1.142 371 L HN 0.513 nan 8.230 nan 0.000 0.443 372 F N 1.647 121.696 119.950 0.164 0.000 2.551 372 F HA 0.593 5.120 4.527 0.000 0.000 0.316 372 F C -0.045 175.906 175.800 0.250 0.000 1.089 372 F CA -0.549 57.474 58.000 0.038 0.000 0.915 372 F CB 1.773 40.708 39.000 -0.109 0.000 1.186 372 F HN 0.580 nan 8.300 nan 0.000 0.456 373 W N 1.316 122.721 121.300 0.176 0.000 2.962 373 W HA 0.550 5.210 4.660 0.000 0.000 0.405 373 W C 0.389 176.965 176.519 0.095 0.000 1.121 373 W CA -0.758 56.656 57.345 0.114 0.000 1.164 373 W CB 0.261 29.788 29.460 0.111 0.000 1.489 373 W HN 0.436 nan 8.180 nan 0.000 0.599 374 Q N 1.178 121.184 119.800 0.343 0.000 1.978 374 Q HA -0.222 4.118 4.340 0.000 0.000 0.211 374 Q C 0.626 176.634 176.000 0.014 0.000 1.013 374 Q CA 3.001 58.909 55.803 0.175 0.000 0.869 374 Q CB -0.629 28.258 28.738 0.248 0.000 0.953 374 Q HN 0.646 nan 8.270 nan 0.000 0.415 375 D N -1.233 119.177 120.400 0.016 0.000 2.643 375 D HA 0.508 5.148 4.640 0.000 0.000 0.244 375 D C -0.113 176.007 176.300 -0.301 0.000 1.257 375 D CA 0.346 54.302 54.000 -0.072 0.000 0.831 375 D CB 0.848 41.695 40.800 0.079 0.000 1.043 375 D HN 0.341 nan 8.370 nan 0.000 0.488 376 G N 0.573 108.822 108.800 -0.918 0.000 2.356 376 G HA2 0.430 4.390 3.960 0.000 0.000 0.294 376 G HA3 0.430 4.390 3.960 0.000 0.000 0.294 376 G C -2.437 171.316 174.900 -1.911 0.000 1.423 376 G CA -0.885 43.506 45.100 -1.182 0.000 0.806 376 G HN 0.094 nan 8.290 nan 0.000 0.527 377 D N -0.863 118.809 120.400 -1.214 0.000 2.596 377 D HA 0.681 5.321 4.640 0.000 0.000 0.262 377 D C -1.322 174.841 176.300 -0.229 0.000 1.210 377 D CA -0.644 52.906 54.000 -0.749 0.000 0.873 377 D CB 2.853 43.458 40.800 -0.325 0.000 1.408 377 D HN 0.559 nan 8.370 nan 0.000 0.441 378 K N 0.616 121.037 120.400 0.036 0.000 2.572 378 K HA 0.362 4.682 4.320 0.000 0.000 0.263 378 K C -1.999 174.615 176.600 0.022 0.000 0.932 378 K CA -0.637 55.716 56.287 0.111 0.000 0.838 378 K CB 2.637 35.310 32.500 0.288 0.000 1.366 378 K HN 0.385 nan 8.250 nan 0.000 0.425 379 V N 4.437 124.287 119.914 -0.108 0.000 2.472 379 V HA 0.480 4.600 4.120 0.000 0.000 0.290 379 V C -0.152 175.894 176.094 -0.081 0.000 1.037 379 V CA -0.796 61.382 62.300 -0.203 0.000 0.908 379 V CB 1.417 33.026 31.823 -0.356 0.000 0.985 379 V HN 0.579 nan 8.190 nan 0.000 0.454 380 L N 7.213 128.405 121.223 -0.052 0.000 2.324 380 L HA 0.429 4.769 4.340 0.000 0.000 0.274 380 L C -2.238 174.621 176.870 -0.020 0.000 1.012 380 L CA -1.723 53.106 54.840 -0.018 0.000 0.859 380 L CB 2.101 44.164 42.059 0.008 0.000 1.224 380 L HN 0.450 nan 8.230 nan 0.000 0.429 381 P HA -0.083 nan 4.420 nan 0.000 0.265 381 P C -0.019 177.278 177.300 -0.005 0.000 1.187 381 P CA -0.459 62.627 63.100 -0.022 0.000 0.766 381 P CB 0.921 32.607 31.700 -0.022 0.000 0.820 382 L N 2.528 123.749 121.223 -0.003 0.000 2.654 382 L HA -0.094 4.246 4.340 0.000 0.000 0.309 382 L C 0.409 177.284 176.870 0.008 0.000 1.267 382 L CA 1.618 56.462 54.840 0.005 0.000 0.866 382 L CB -0.329 41.729 42.059 -0.001 0.000 1.108 382 L HN 0.439 nan 8.230 nan 0.000 0.516 383 E N 2.304 122.513 120.200 0.015 0.000 2.442 383 E HA 0.336 4.686 4.350 0.000 0.000 0.278 383 E C -1.161 175.451 176.600 0.019 0.000 1.082 383 E CA -0.882 55.528 56.400 0.016 0.000 0.861 383 E CB 1.079 30.791 29.700 0.020 0.000 1.462 383 E HN 0.539 nan 8.360 nan 0.000 0.458 384 R N 1.171 121.682 120.500 0.018 0.000 2.267 384 R HA 0.268 4.608 4.340 0.000 0.000 0.319 384 R C 1.141 177.457 176.300 0.027 0.000 1.067 384 R CA -0.146 55.965 56.100 0.019 0.000 0.936 384 R CB 0.628 30.938 30.300 0.016 0.000 1.006 384 R HN 0.319 nan 8.270 nan 0.000 0.452 385 K N 2.251 122.670 120.400 0.031 0.000 2.144 385 K HA -0.303 4.017 4.320 0.000 0.000 0.209 385 K C 1.139 177.765 176.600 0.043 0.000 1.047 385 K CA 2.110 58.422 56.287 0.041 0.000 0.927 385 K CB 0.071 32.595 32.500 0.039 0.000 0.716 385 K HN 0.544 nan 8.250 nan 0.000 0.454 386 E N 0.726 120.947 120.200 0.035 0.000 2.038 386 E HA -0.213 4.137 4.350 0.000 0.000 0.195 386 E C 1.867 178.486 176.600 0.032 0.000 1.000 386 E CA 1.146 57.567 56.400 0.035 0.000 0.803 386 E CB -0.233 29.485 29.700 0.029 0.000 0.750 386 E HN 0.166 nan 8.360 nan 0.000 0.448 387 L N 0.235 121.474 121.223 0.027 0.000 2.240 387 L HA 0.038 4.378 4.340 0.000 0.000 0.211 387 L C 1.934 178.821 176.870 0.028 0.000 1.106 387 L CA 0.986 55.840 54.840 0.023 0.000 0.793 387 L CB -0.221 41.849 42.059 0.018 0.000 0.927 387 L HN 0.155 nan 8.230 nan 0.000 0.446 388 L N -0.058 121.187 121.223 0.036 0.000 2.046 388 L HA 0.027 4.367 4.340 0.000 0.000 0.208 388 L C 2.307 179.212 176.870 0.058 0.000 1.077 388 L CA 2.021 56.889 54.840 0.047 0.000 0.747 388 L CB -1.462 40.633 42.059 0.059 0.000 0.896 388 L HN 0.294 nan 8.230 nan 0.000 0.432 389 G N -1.304 107.531 108.800 0.058 0.000 2.459 389 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 389 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 389 G C 1.456 176.381 174.900 0.042 0.000 1.183 389 G CA 0.899 46.036 45.100 0.061 0.000 0.776 389 G HN 0.512 nan 8.290 nan 0.000 0.552 390 Q N -0.222 119.596 119.800 0.029 0.000 2.030 390 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 390 Q C 2.736 178.742 176.000 0.011 0.000 0.986 390 Q CA 1.335 57.147 55.803 0.015 0.000 0.843 390 Q CB -0.328 28.417 28.738 0.011 0.000 0.904 390 Q HN 0.464 nan 8.270 nan 0.000 0.420 391 L N -0.032 121.200 121.223 0.015 0.000 2.012 391 L HA -0.226 4.114 4.340 0.000 0.000 0.210 391 L C 2.406 179.281 176.870 0.008 0.000 1.073 391 L CA 0.697 55.543 54.840 0.009 0.000 0.748 391 L CB -0.571 41.496 42.059 0.013 0.000 0.891 391 L HN 0.302 nan 8.230 nan 0.000 0.431 392 L N -0.034 121.206 121.223 0.027 0.000 1.989 392 L HA -0.236 4.104 4.340 0.000 0.000 0.211 392 L C 2.407 179.284 176.870 0.011 0.000 1.071 392 L CA 1.661 56.521 54.840 0.033 0.000 0.749 392 L CB -0.672 41.440 42.059 0.088 0.000 0.890 392 L HN 0.105 nan 8.230 nan 0.000 0.431 393 L N -0.130 121.102 121.223 0.015 0.000 2.013 393 L HA -0.285 4.055 4.340 0.000 0.000 0.212 393 L C 2.162 179.010 176.870 -0.037 0.000 1.073 393 L CA 2.215 57.049 54.840 -0.009 0.000 0.753 393 L CB -1.162 40.891 42.059 -0.010 0.000 0.890 393 L HN 0.387 nan 8.230 nan 0.000 0.432 394 D N -0.715 119.666 120.400 -0.032 0.000 2.106 394 D HA -0.237 4.404 4.640 0.000 0.000 0.191 394 D C 2.146 178.404 176.300 -0.069 0.000 0.997 394 D CA 1.395 55.368 54.000 -0.045 0.000 0.834 394 D CB 0.021 40.802 40.800 -0.032 0.000 0.956 394 D HN 0.407 nan 8.370 nan 0.000 0.448 395 E N 0.097 120.254 120.200 -0.072 0.000 2.038 395 E HA -0.126 4.224 4.350 0.000 0.000 0.195 395 E C 2.263 178.766 176.600 -0.161 0.000 1.000 395 E CA 0.791 57.119 56.400 -0.121 0.000 0.803 395 E CB -0.369 29.270 29.700 -0.101 0.000 0.750 395 E HN 0.354 nan 8.360 nan 0.000 0.448 396 I N -0.491 120.014 120.570 -0.109 0.000 2.194 396 I HA -0.290 3.880 4.170 0.000 0.000 0.246 396 I C 2.186 178.190 176.117 -0.189 0.000 1.093 396 I CA 0.814 62.047 61.300 -0.112 0.000 1.355 396 I CB -0.220 37.759 38.000 -0.035 0.000 1.046 396 I HN 0.047 nan 8.210 nan 0.000 0.413 397 V N 0.192 120.023 119.914 -0.139 0.000 2.379 397 V HA -0.245 3.875 4.120 0.000 0.000 0.245 397 V C 2.471 178.511 176.094 -0.091 0.000 1.044 397 V CA 2.313 64.546 62.300 -0.112 0.000 1.036 397 V CB -0.685 31.090 31.823 -0.080 0.000 0.664 397 V HN 0.453 nan 8.190 nan 0.000 0.453 398 T N -0.466 114.016 114.554 -0.121 0.000 2.684 398 T HA -0.261 4.089 4.350 0.000 0.000 0.267 398 T C 2.119 176.706 174.700 -0.189 0.000 1.036 398 T CA 1.865 63.889 62.100 -0.127 0.000 1.148 398 T CB -0.256 68.535 68.868 -0.128 0.000 0.863 398 T HN 0.221 nan 8.240 nan 0.000 0.436 399 R N -0.097 120.231 120.500 -0.286 0.000 2.103 399 R HA -0.101 4.239 4.340 0.000 0.000 0.242 399 R C 2.119 178.187 176.300 -0.387 0.000 1.142 399 R CA 1.417 57.292 56.100 -0.375 0.000 0.960 399 R CB -0.740 29.306 30.300 -0.424 0.000 0.858 399 R HN 0.561 nan 8.270 nan 0.000 0.439 400 Y N 0.915 120.806 120.300 -0.683 0.000 2.200 400 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 400 Y C 1.567 177.285 175.900 -0.304 0.000 1.137 400 Y CA 1.847 59.516 58.100 -0.719 0.000 1.163 400 Y CB -0.147 37.925 38.460 -0.647 0.000 0.988 400 Y HN 0.086 nan 8.280 nan 0.000 0.518 401 D N 0.238 120.502 120.400 -0.226 0.000 2.144 401 D HA -0.194 4.446 4.640 0.000 0.000 0.199 401 D C 2.029 178.193 176.300 -0.226 0.000 0.984 401 D CA 1.511 55.367 54.000 -0.240 0.000 0.834 401 D CB -0.275 40.471 40.800 -0.091 0.000 0.955 401 D HN 0.648 nan 8.370 nan 0.000 0.465 402 E N 1.210 121.305 120.200 -0.175 0.000 2.007 402 E HA -0.225 4.125 4.350 0.000 0.000 0.194 402 E C 2.017 178.557 176.600 -0.100 0.000 0.999 402 E CA 1.132 57.467 56.400 -0.108 0.000 0.811 402 E CB 0.019 29.674 29.700 -0.076 0.000 0.762 402 E HN 0.031 nan 8.360 nan 0.000 0.450 403 K N 0.248 120.595 120.400 -0.089 0.000 2.160 403 K HA -0.198 4.122 4.320 0.000 0.000 0.206 403 K C 1.371 177.912 176.600 -0.098 0.000 1.047 403 K CA 1.630 57.906 56.287 -0.019 0.000 0.930 403 K CB -0.141 32.441 32.500 0.137 0.000 0.720 403 K HN 0.029 nan 8.250 nan 0.000 0.450 404 N N 0.275 118.818 118.700 -0.262 0.000 2.421 404 N HA -0.015 4.725 4.740 0.000 0.000 0.201 404 N C 0.167 175.573 175.510 -0.173 0.000 1.198 404 N CA 0.173 53.056 53.050 -0.279 0.000 0.838 404 N CB 0.164 38.312 38.487 -0.565 0.000 1.011 404 N HN 0.188 nan 8.380 nan 0.000 0.463 405 R N -0.619 119.811 120.500 -0.117 0.000 1.200 405 R HA -0.277 4.063 4.340 0.000 0.000 0.019 405 R C -0.141 176.111 176.300 -0.080 0.000 0.961 405 R CA 1.759 57.814 56.100 -0.074 0.000 1.980 405 R CB -0.810 29.459 30.300 -0.053 0.000 0.141 405 R HN 0.296 nan 8.270 nan 0.000 0.730 406 R N 0.000 120.446 120.500 -0.090 0.000 2.786 406 R HA 0.000 4.340 4.340 0.000 0.000 0.208 406 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 406 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 406 R HN 0.000 nan 8.270 nan 0.000 0.535