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 2zk5_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXH PLLQEIY 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 208 S N 1.492 117.189 115.700 -0.006 0.000 2.407 208 S HA -0.138 4.332 4.470 0.000 0.000 0.235 208 S C 1.967 176.563 174.600 -0.007 0.000 1.036 208 S CA 1.654 59.848 58.200 -0.009 0.000 1.013 208 S CB -0.246 62.949 63.200 -0.009 0.000 0.820 208 S HN 0.445 nan 8.310 nan 0.000 0.476 209 A N 0.849 123.667 122.820 -0.003 0.000 2.044 209 A HA 0.137 4.457 4.320 0.000 0.000 0.213 209 A C 1.970 179.557 177.584 0.005 0.000 1.169 209 A CA 0.726 52.763 52.037 0.000 0.000 0.724 209 A CB -0.362 18.639 19.000 0.001 0.000 0.840 209 A HN 0.513 nan 8.150 nan 0.000 0.463 210 D N 0.221 120.623 120.400 0.003 0.000 2.117 210 D HA -0.120 4.520 4.640 0.000 0.000 0.197 210 D C 1.679 177.986 176.300 0.011 0.000 0.987 210 D CA 0.978 54.980 54.000 0.005 0.000 0.829 210 D CB 0.014 40.814 40.800 0.001 0.000 0.961 210 D HN 0.205 nan 8.370 nan 0.000 0.460 211 L N 1.061 122.289 121.223 0.008 0.000 2.191 211 L HA -0.123 4.217 4.340 0.000 0.000 0.212 211 L C 2.348 179.231 176.870 0.023 0.000 1.103 211 L CA 1.168 56.016 54.840 0.014 0.000 0.769 211 L CB -1.008 41.050 42.059 -0.001 0.000 0.908 211 L HN -0.005 nan 8.230 nan 0.000 0.438 212 R N -0.242 120.268 120.500 0.017 0.000 2.090 212 R HA 0.066 4.406 4.340 0.000 0.000 0.228 212 R C 2.212 178.538 176.300 0.044 0.000 1.110 212 R CA 1.189 57.302 56.100 0.022 0.000 0.973 212 R CB -0.833 29.472 30.300 0.009 0.000 0.869 212 R HN 0.315 nan 8.270 nan 0.000 0.440 213 A N 1.037 123.883 122.820 0.043 0.000 1.897 213 A HA -0.096 4.225 4.320 0.000 0.000 0.215 213 A C 2.151 179.791 177.584 0.092 0.000 1.181 213 A CA 0.893 52.966 52.037 0.061 0.000 0.620 213 A CB -0.488 18.533 19.000 0.034 0.000 0.821 213 A HN 0.204 nan 8.150 nan 0.000 0.443 214 L N -0.223 121.040 121.223 0.066 0.000 2.083 214 L HA -0.074 4.266 4.340 0.000 0.000 0.209 214 L C 2.575 179.543 176.870 0.164 0.000 1.083 214 L CA 1.969 56.859 54.840 0.084 0.000 0.752 214 L CB -0.676 41.417 42.059 0.056 0.000 0.899 214 L HN 0.361 nan 8.230 nan 0.000 0.433 215 A N -0.269 122.631 122.820 0.134 0.000 1.825 215 A HA -0.241 4.079 4.320 0.000 0.000 0.214 215 A C 2.345 180.050 177.584 0.203 0.000 1.206 215 A CA 1.869 53.996 52.037 0.149 0.000 0.609 215 A CB -0.807 18.245 19.000 0.086 0.000 0.851 215 A HN 0.392 nan 8.150 nan 0.000 0.445 216 K N -0.387 120.115 120.400 0.170 0.000 2.089 216 K HA -0.256 4.064 4.320 0.000 0.000 0.210 216 K C 2.042 178.807 176.600 0.274 0.000 1.048 216 K CA 2.305 58.718 56.287 0.210 0.000 0.926 216 K CB -0.674 31.913 32.500 0.144 0.000 0.714 216 K HN 0.717 nan 8.250 nan 0.000 0.448 217 H N 0.320 119.478 119.070 0.147 0.000 2.319 217 H HA -0.119 4.437 4.556 0.001 0.000 0.299 217 H C 1.975 177.405 175.328 0.169 0.000 1.092 217 H CA 2.226 58.352 56.048 0.130 0.000 1.302 217 H CB -0.200 29.614 29.762 0.086 0.000 1.373 217 H HN 0.231 nan 8.280 nan 0.000 0.497 218 L N -0.273 121.145 121.223 0.324 0.000 2.017 218 L HA -0.232 4.108 4.340 0.000 0.000 0.208 218 L C 2.725 179.804 176.870 0.347 0.000 1.073 218 L CA 1.610 56.651 54.840 0.335 0.000 0.745 218 L CB -0.793 41.483 42.059 0.363 0.000 0.894 218 L HN 0.257 nan 8.230 nan 0.000 0.432 219 Y N 1.280 121.689 120.300 0.182 0.000 2.049 219 Y HA -0.351 4.199 4.550 -0.000 0.000 0.277 219 Y C 2.424 178.439 175.900 0.193 0.000 1.143 219 Y CA 1.953 60.143 58.100 0.150 0.000 1.115 219 Y CB -0.493 38.015 38.460 0.081 0.000 0.975 219 Y HN 0.212 nan 8.280 nan 0.000 0.487 220 D N -0.541 119.908 120.400 0.082 0.000 2.154 220 D HA -0.271 4.369 4.640 0.000 0.000 0.190 220 D C 2.461 178.710 176.300 -0.085 0.000 1.003 220 D CA 1.970 55.949 54.000 -0.036 0.000 0.849 220 D CB -0.802 40.011 40.800 0.021 0.000 0.942 220 D HN 0.410 nan 8.370 nan 0.000 0.446 221 S N -0.893 114.770 115.700 -0.063 0.000 2.368 221 S HA -0.224 4.246 4.470 0.000 0.000 0.225 221 S C 2.070 176.762 174.600 0.153 0.000 1.030 221 S CA 1.036 59.227 58.200 -0.016 0.000 0.999 221 S CB -0.486 62.667 63.200 -0.079 0.000 0.844 221 S HN 0.383 nan 8.310 nan 0.000 0.459 222 Y N 1.455 121.826 120.300 0.120 0.000 2.181 222 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 222 Y C 1.997 177.886 175.900 -0.018 0.000 1.146 222 Y CA 1.595 59.729 58.100 0.056 0.000 1.164 222 Y CB -0.346 38.098 38.460 -0.028 0.000 0.982 222 Y HN 0.243 nan 8.280 nan 0.000 0.515 223 I N 1.059 121.608 120.570 -0.036 0.000 2.361 223 I HA -0.265 3.905 4.170 0.000 0.000 0.251 223 I C 2.316 178.346 176.117 -0.145 0.000 1.133 223 I CA 1.697 62.908 61.300 -0.148 0.000 1.413 223 I CB -1.005 36.834 38.000 -0.268 0.000 1.073 223 I HN 0.337 nan 8.210 nan 0.000 0.424 224 K N 0.171 120.489 120.400 -0.137 0.000 2.167 224 K HA -0.031 4.289 4.320 0.000 0.000 0.203 224 K C 2.095 178.568 176.600 -0.212 0.000 1.052 224 K CA 1.047 57.252 56.287 -0.137 0.000 0.956 224 K CB 0.213 32.650 32.500 -0.106 0.000 0.735 224 K HN 0.054 nan 8.250 nan 0.000 0.451 225 S N -0.153 115.346 115.700 -0.335 0.000 2.446 225 S HA 0.126 4.596 4.470 0.000 0.000 0.225 225 S C -0.267 173.837 174.600 -0.828 0.000 1.016 225 S CA 0.268 58.107 58.200 -0.601 0.000 0.943 225 S CB 0.067 62.795 63.200 -0.786 0.000 0.786 225 S HN 0.120 nan 8.310 nan 0.000 0.508 226 F N 1.248 120.998 119.950 -0.334 0.000 2.402 226 F HA 0.421 4.948 4.527 -0.000 0.000 0.355 226 F C -1.889 173.764 175.800 -0.245 0.000 1.123 226 F CA -2.478 55.310 58.000 -0.353 0.000 1.021 226 F CB 1.029 39.656 39.000 -0.623 0.000 1.160 226 F HN -0.104 nan 8.300 nan 0.000 0.451 227 P HA -0.118 nan 4.420 nan 0.000 0.213 227 P C 0.060 177.371 177.300 0.019 0.000 1.170 227 P CA 0.846 63.944 63.100 -0.003 0.000 0.889 227 P CB 0.361 32.062 31.700 0.002 0.000 0.782 228 L N 1.219 122.462 121.223 0.035 0.000 2.302 228 L HA 0.245 4.585 4.340 0.000 0.000 0.285 228 L C 0.342 177.229 176.870 0.028 0.000 1.090 228 L CA -0.343 54.521 54.840 0.039 0.000 0.866 228 L CB -0.760 41.330 42.059 0.051 0.000 1.244 228 L HN -0.003 nan 8.230 nan 0.000 0.435 229 T N 0.226 114.808 114.554 0.047 0.000 2.816 229 T HA 0.253 4.603 4.350 0.000 0.000 0.282 229 T C 1.167 175.936 174.700 0.114 0.000 0.993 229 T CA -0.368 61.786 62.100 0.091 0.000 0.994 229 T CB 1.263 70.219 68.868 0.148 0.000 1.025 229 T HN 0.473 nan 8.240 nan 0.000 0.529 230 K N 1.176 121.671 120.400 0.159 0.000 2.009 230 K HA -0.036 4.284 4.320 0.000 0.000 0.210 230 K C 2.464 179.128 176.600 0.106 0.000 1.049 230 K CA 1.961 58.325 56.287 0.129 0.000 0.929 230 K CB -1.236 31.347 32.500 0.137 0.000 0.714 230 K HN 0.749 nan 8.250 nan 0.000 0.440 231 A N 0.958 123.850 122.820 0.119 0.000 1.873 231 A HA -0.267 4.053 4.320 0.000 0.000 0.218 231 A C 2.062 179.693 177.584 0.078 0.000 1.193 231 A CA 2.281 54.375 52.037 0.095 0.000 0.629 231 A CB -0.658 18.409 19.000 0.112 0.000 0.826 231 A HN 0.426 nan 8.150 nan 0.000 0.447 232 K N -0.712 119.739 120.400 0.084 0.000 1.969 232 K HA -0.112 4.208 4.320 0.000 0.000 0.216 232 K C 2.376 179.015 176.600 0.064 0.000 1.048 232 K CA 1.274 57.602 56.287 0.069 0.000 0.948 232 K CB -0.498 32.043 32.500 0.068 0.000 0.726 232 K HN 0.428 nan 8.250 nan 0.000 0.442 233 A N 1.841 124.705 122.820 0.072 0.000 1.971 233 A HA -0.255 4.065 4.320 0.000 0.000 0.222 233 A C 2.066 179.687 177.584 0.062 0.000 1.182 233 A CA 1.709 53.791 52.037 0.075 0.000 0.649 233 A CB -0.489 18.563 19.000 0.087 0.000 0.818 233 A HN 0.189 nan 8.150 nan 0.000 0.458 234 R N -0.735 119.800 120.500 0.058 0.000 2.075 234 R HA -0.002 4.338 4.340 0.000 0.000 0.232 234 R C 2.515 178.830 176.300 0.026 0.000 1.126 234 R CA 1.349 57.474 56.100 0.041 0.000 0.963 234 R CB -1.378 28.948 30.300 0.042 0.000 0.858 234 R HN 0.553 nan 8.270 nan 0.000 0.435 235 A N 1.981 124.821 122.820 0.032 0.000 1.892 235 A HA -0.183 4.137 4.320 0.000 0.000 0.218 235 A C 1.970 179.561 177.584 0.011 0.000 1.188 235 A CA 1.304 53.355 52.037 0.023 0.000 0.631 235 A CB -0.439 18.580 19.000 0.032 0.000 0.822 235 A HN 0.055 nan 8.150 nan 0.000 0.447 236 I N -0.756 119.824 120.570 0.016 0.000 2.473 236 I HA -0.153 4.018 4.170 0.000 0.000 0.167 236 I C 2.339 178.432 176.117 -0.039 0.000 1.039 236 I CA 1.121 62.422 61.300 0.001 0.000 1.354 236 I CB -1.628 36.386 38.000 0.025 0.000 1.170 236 I HN 0.418 nan 8.210 nan 0.000 0.421 237 L N -0.395 120.788 121.223 -0.066 0.000 2.500 237 L HA -0.468 3.872 4.340 0.000 0.000 0.237 237 L C 2.422 179.207 176.870 -0.142 0.000 1.254 237 L CA 3.135 57.888 54.840 -0.145 0.000 0.793 237 L CB -2.022 40.003 42.059 -0.057 0.000 1.065 237 L HN 0.715 nan 8.230 nan 0.000 0.408 238 T N -3.544 110.965 114.554 -0.074 0.000 2.453 238 T HA 0.080 4.430 4.350 0.000 0.000 0.243 238 T C 1.194 175.859 174.700 -0.059 0.000 1.254 238 T CA 1.578 63.643 62.100 -0.058 0.000 1.327 238 T CB -0.660 68.191 68.868 -0.028 0.000 0.885 238 T HN 0.686 nan 8.240 nan 0.000 0.391 239 G N 0.250 109.028 108.800 -0.037 0.000 4.315 239 G HA2 0.168 4.128 3.960 0.000 0.000 0.190 239 G HA3 0.168 4.128 3.960 0.000 0.000 0.190 239 G C -0.664 174.227 174.900 -0.015 0.000 1.222 239 G CA -0.267 44.816 45.100 -0.030 0.000 1.019 239 G HN 0.635 nan 8.290 nan 0.000 0.362 240 K N 2.688 123.082 120.400 -0.011 0.000 2.371 240 K HA -0.028 4.292 4.320 0.000 0.000 0.242 240 K C 0.683 177.285 176.600 0.002 0.000 1.060 240 K CA 1.180 57.465 56.287 -0.003 0.000 1.136 240 K CB -0.701 31.799 32.500 0.000 0.000 0.721 240 K HN 1.410 nan 8.250 nan 0.000 0.481 241 T N 0.100 114.656 114.554 0.004 0.000 2.835 241 T HA -0.225 4.125 4.350 0.000 0.000 0.469 241 T C -0.349 174.357 174.700 0.010 0.000 0.780 241 T CA 1.017 63.122 62.100 0.008 0.000 2.422 241 T CB -1.207 67.668 68.868 0.012 0.000 1.640 241 T HN 0.622 nan 8.240 nan 0.000 0.525 242 T N 2.085 116.643 114.554 0.007 0.000 2.956 242 T HA 0.575 4.925 4.350 0.000 0.000 0.312 242 T C -0.031 174.674 174.700 0.009 0.000 1.151 242 T CA -0.635 61.471 62.100 0.009 0.000 1.024 242 T CB 2.251 71.120 68.868 0.002 0.000 1.140 242 T HN 0.368 nan 8.240 nan 0.000 0.473 243 D N 0.376 120.785 120.400 0.015 0.000 2.559 243 D HA 0.085 4.725 4.640 0.000 0.000 0.296 243 D C 1.805 178.120 176.300 0.025 0.000 1.118 243 D CA 0.153 54.163 54.000 0.017 0.000 0.967 243 D CB 0.244 41.055 40.800 0.019 0.000 1.607 243 D HN 0.555 nan 8.370 nan 0.000 0.493 244 K N 1.208 121.626 120.400 0.031 0.000 2.374 244 K HA -0.056 4.264 4.320 0.000 0.000 0.202 244 K C 0.211 176.842 176.600 0.052 0.000 1.044 244 K CA 0.696 57.009 56.287 0.043 0.000 0.933 244 K CB -0.511 32.017 32.500 0.046 0.000 0.745 244 K HN -0.158 nan 8.250 nan 0.000 0.474 245 S N 2.453 118.176 115.700 0.038 0.000 4.609 245 S HA -0.102 4.368 4.470 0.000 0.000 0.546 245 S C -2.082 172.561 174.600 0.071 0.000 1.001 245 S CA -0.298 57.923 58.200 0.035 0.000 1.031 245 S CB -0.525 62.686 63.200 0.019 0.000 1.782 245 S HN 0.294 nan 8.310 nan 0.000 0.374 246 P HA 0.240 nan 4.420 nan 0.000 0.269 246 P C -0.340 177.070 177.300 0.182 0.000 1.215 246 P CA -0.468 62.721 63.100 0.148 0.000 0.780 246 P CB 0.377 32.163 31.700 0.143 0.000 0.898 247 F N 2.836 122.866 119.950 0.133 0.000 2.375 247 F HA 0.253 4.780 4.527 0.000 0.000 0.362 247 F C -0.264 175.648 175.800 0.187 0.000 1.129 247 F CA -0.601 57.481 58.000 0.137 0.000 1.154 247 F CB 0.212 39.280 39.000 0.112 0.000 1.205 247 F HN -0.042 nan 8.300 nan 0.000 0.513 248 V N 7.786 127.538 119.914 -0.270 0.000 2.655 248 V HA 0.048 4.168 4.120 0.000 0.000 0.300 248 V C 0.478 176.498 176.094 -0.124 0.000 1.044 248 V CA -0.015 62.283 62.300 -0.003 0.000 1.095 248 V CB 0.836 32.728 31.823 0.114 0.000 0.952 248 V HN 0.556 nan 8.190 nan 0.000 0.485 249 I N 5.913 126.514 120.570 0.051 0.000 2.437 249 I HA 0.285 4.455 4.170 0.000 0.000 0.279 249 I C 0.022 175.976 176.117 -0.271 0.000 1.028 249 I CA -0.346 60.855 61.300 -0.165 0.000 1.142 249 I CB 0.886 38.881 38.000 -0.007 0.000 1.266 249 I HN 0.825 nan 8.210 nan 0.000 0.461 250 Y N 2.831 122.953 120.300 -0.297 0.000 2.430 250 Y HA 0.404 4.954 4.550 0.000 0.000 0.248 250 Y C -0.012 175.643 175.900 -0.408 0.000 1.108 250 Y CA -0.735 57.215 58.100 -0.249 0.000 1.264 250 Y CB 0.116 38.513 38.460 -0.106 0.000 1.172 250 Y HN 0.518 nan 8.280 nan 0.000 0.520 251 D N -2.397 117.424 120.400 -0.966 0.000 2.768 251 D HA 0.155 4.795 4.640 0.000 0.000 0.327 251 D C 0.864 176.784 176.300 -0.634 0.000 1.302 251 D CA -0.731 52.874 54.000 -0.658 0.000 0.897 251 D CB 0.206 40.907 40.800 -0.166 0.000 1.420 251 D HN -0.167 nan 8.370 nan 0.000 0.494 252 M N 0.033 119.523 119.600 -0.183 0.000 2.113 252 M HA -0.176 4.304 4.480 0.000 0.000 0.255 252 M C 1.262 177.502 176.300 -0.099 0.000 1.073 252 M CA 2.067 57.339 55.300 -0.047 0.000 1.091 252 M CB -1.535 31.091 32.600 0.043 0.000 1.309 252 M HN 0.491 nan 8.290 nan 0.000 0.407 253 N N 0.382 119.015 118.700 -0.111 0.000 2.188 253 N HA -0.089 4.651 4.740 0.000 0.000 0.184 253 N C 1.771 177.226 175.510 -0.091 0.000 1.018 253 N CA 1.716 54.721 53.050 -0.075 0.000 0.858 253 N CB -0.245 38.222 38.487 -0.032 0.000 0.989 253 N HN 0.432 nan 8.380 nan 0.000 0.426 254 S N 0.106 115.656 115.700 -0.249 0.000 2.419 254 S HA -0.110 4.360 4.470 0.000 0.000 0.233 254 S C 1.821 176.447 174.600 0.043 0.000 1.016 254 S CA 0.583 58.683 58.200 -0.166 0.000 0.974 254 S CB -0.464 62.225 63.200 -0.851 0.000 0.786 254 S HN 0.275 nan 8.310 nan 0.000 0.492 255 L N 0.965 122.120 121.223 -0.112 0.000 1.993 255 L HA 0.167 4.507 4.340 0.000 0.000 0.206 255 L C 2.445 179.335 176.870 0.035 0.000 1.074 255 L CA 1.830 56.681 54.840 0.018 0.000 0.746 255 L CB -0.985 41.090 42.059 0.027 0.000 0.896 255 L HN 0.191 nan 8.230 nan 0.000 0.435 256 M N -0.524 119.072 119.600 -0.007 0.000 2.471 256 M HA -0.359 4.121 4.480 0.000 0.000 0.260 256 M C 2.407 178.643 176.300 -0.107 0.000 1.065 256 M CA 2.687 57.961 55.300 -0.044 0.000 1.075 256 M CB -0.751 31.829 32.600 -0.034 0.000 1.258 256 M HN 0.452 nan 8.290 nan 0.000 0.457 257 M N -0.911 118.636 119.600 -0.088 0.000 2.255 257 M HA -0.217 4.263 4.480 0.000 0.000 0.259 257 M C 1.798 177.867 176.300 -0.387 0.000 1.071 257 M CA 1.984 57.182 55.300 -0.169 0.000 1.074 257 M CB -0.693 31.882 32.600 -0.041 0.000 1.384 257 M HN 0.501 nan 8.290 nan 0.000 0.415 258 G N -0.223 108.365 108.800 -0.353 0.000 2.402 258 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 258 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 258 G C 1.151 175.685 174.900 -0.610 0.000 1.162 258 G CA 0.654 45.513 45.100 -0.403 0.000 0.777 258 G HN 0.472 nan 8.290 nan 0.000 0.539 259 E N 1.686 121.536 120.200 -0.583 0.000 2.072 259 E HA -0.266 4.084 4.350 0.000 0.000 0.218 259 E C 2.184 178.399 176.600 -0.641 0.000 1.051 259 E CA 2.054 58.013 56.400 -0.735 0.000 0.880 259 E CB -0.474 29.010 29.700 -0.360 0.000 0.783 259 E HN 0.716 nan 8.360 nan 0.000 0.473 260 D N -0.068 120.085 120.400 -0.411 0.000 2.271 260 D HA -0.073 4.567 4.640 0.000 0.000 0.206 260 D C 1.772 177.892 176.300 -0.299 0.000 0.967 260 D CA 0.784 54.594 54.000 -0.316 0.000 0.867 260 D CB -0.124 40.547 40.800 -0.215 0.000 0.960 260 D HN -0.059 nan 8.370 nan 0.000 0.509 261 K N 2.010 122.204 120.400 -0.343 0.000 1.969 261 K HA -0.058 4.262 4.320 0.000 0.000 0.220 261 K C 2.052 178.498 176.600 -0.256 0.000 1.040 261 K CA 1.824 57.926 56.287 -0.309 0.000 0.981 261 K CB -0.963 31.253 32.500 -0.473 0.000 0.746 261 K HN 0.314 nan 8.250 nan 0.000 0.444 262 I N -0.855 119.552 120.570 -0.271 0.000 2.800 262 I HA -0.094 4.076 4.170 0.000 0.000 0.266 262 I C 0.956 176.967 176.117 -0.177 0.000 1.249 262 I CA 1.144 62.377 61.300 -0.112 0.000 1.458 262 I CB -0.746 37.294 38.000 0.066 0.000 1.093 262 I HN 0.411 nan 8.210 nan 0.000 0.466 263 K N 1.374 121.566 120.400 -0.347 0.000 2.971 263 K HA -0.261 4.059 4.320 0.000 0.000 0.265 263 K C 0.996 177.297 176.600 -0.497 0.000 1.052 263 K CA 1.085 57.121 56.287 -0.419 0.000 0.780 263 K CB -1.610 30.719 32.500 -0.285 0.000 1.214 263 K HN 0.772 nan 8.250 nan 0.000 0.478 264 F N -0.812 118.968 119.950 -0.284 0.000 2.481 264 F HA -0.139 4.388 4.527 0.000 0.000 0.297 264 F C 1.060 176.646 175.800 -0.357 0.000 1.095 264 F CA 0.514 58.354 58.000 -0.266 0.000 1.465 264 F CB -0.232 38.714 39.000 -0.090 0.000 1.098 264 F HN -0.025 nan 8.300 nan 0.000 0.585 265 K N 0.994 121.142 120.400 -0.419 0.000 2.703 265 K HA -0.158 4.162 4.320 0.000 0.000 0.197 265 K C 1.120 177.600 176.600 -0.200 0.000 1.016 265 K CA 0.331 56.465 56.287 -0.256 0.000 0.981 265 K CB -0.659 31.614 32.500 -0.379 0.000 0.805 265 K HN 0.566 nan 8.250 nan 0.000 0.490 266 H N -0.044 118.961 119.070 -0.109 0.000 2.460 266 H HA -0.152 4.404 4.556 0.000 0.000 0.297 266 H C 1.706 176.788 175.328 -0.409 0.000 1.103 266 H CA 1.314 57.232 56.048 -0.217 0.000 1.292 266 H CB -0.053 29.554 29.762 -0.258 0.000 1.376 266 H HN 0.389 nan 8.280 nan 0.000 0.531 267 I N -1.126 119.231 120.570 -0.355 0.000 3.941 267 I HA 0.144 4.314 4.170 0.000 0.000 0.335 267 I C 1.456 177.523 176.117 -0.083 0.000 1.402 267 I CA 0.501 61.566 61.300 -0.392 0.000 1.112 267 I CB 0.407 38.088 38.000 -0.531 0.000 1.043 267 I HN 0.034 nan 8.210 nan 0.000 0.395 268 T N -3.937 110.594 114.554 -0.039 0.000 2.992 268 T HA 0.393 4.744 4.350 0.000 0.000 0.255 268 T C -1.005 173.689 174.700 -0.011 0.000 0.938 268 T CA 0.115 62.216 62.100 0.002 0.000 0.895 268 T CB -0.999 67.880 68.868 0.018 0.000 1.221 268 T HN 0.077 nan 8.240 nan 0.000 0.512 269 P HA -0.048 nan 4.420 nan 0.000 0.220 269 P C 0.658 177.962 177.300 0.007 0.000 1.144 269 P CA 0.487 63.573 63.100 -0.023 0.000 0.808 269 P CB -0.405 31.283 31.700 -0.020 0.000 0.763 270 L N 1.456 122.695 121.223 0.027 0.000 2.891 270 L HA -0.100 4.240 4.340 0.000 0.000 0.290 270 L C 0.877 177.776 176.870 0.048 0.000 1.093 270 L CA 0.399 55.272 54.840 0.055 0.000 1.108 270 L CB -1.486 40.618 42.059 0.076 0.000 1.488 270 L HN 0.140 nan 8.230 nan 0.000 0.447 271 Q N 3.153 122.977 119.800 0.039 0.000 2.500 271 Q HA 0.185 4.525 4.340 0.000 0.000 0.215 271 Q C -0.045 175.978 176.000 0.039 0.000 1.062 271 Q CA -0.034 55.786 55.803 0.028 0.000 0.996 271 Q CB 0.074 28.822 28.738 0.017 0.000 1.239 271 Q HN 0.691 nan 8.270 nan 0.000 0.578 272 E N -0.457 119.758 120.200 0.025 0.000 2.023 272 E HA -0.321 4.029 4.350 0.000 0.000 0.164 272 E C -0.649 175.971 176.600 0.034 0.000 1.456 272 E CA 1.437 57.850 56.400 0.021 0.000 0.617 272 E CB -1.543 28.165 29.700 0.013 0.000 1.042 272 E HN 0.756 nan 8.360 nan 0.000 0.301 273 Q N -1.019 118.807 119.800 0.044 0.000 1.256 273 Q HA 0.050 4.391 4.340 0.000 0.000 0.123 273 Q C -0.351 175.689 176.000 0.066 0.000 0.737 273 Q CA 0.534 56.378 55.803 0.070 0.000 0.597 273 Q CB 0.024 28.848 28.738 0.143 0.000 1.080 273 Q HN 0.257 nan 8.270 nan 0.000 0.317 274 S N 0.501 116.227 115.700 0.043 0.000 2.312 274 S HA 0.364 4.834 4.470 0.000 0.000 0.211 274 S C -0.314 174.296 174.600 0.017 0.000 1.315 274 S CA -0.197 58.022 58.200 0.033 0.000 1.267 274 S CB 0.080 63.296 63.200 0.025 0.000 1.072 274 S HN 0.136 nan 8.310 nan 0.000 0.490 275 K N 2.498 122.906 120.400 0.014 0.000 3.239 275 K HA 0.175 4.495 4.320 0.000 0.000 0.204 275 K C -0.649 175.947 176.600 -0.007 0.000 1.126 275 K CA -0.108 56.181 56.287 0.003 0.000 0.948 275 K CB 0.517 33.018 32.500 0.002 0.000 0.818 275 K HN 0.401 nan 8.250 nan 0.000 0.480 276 E N -0.015 120.177 120.200 -0.013 0.000 2.406 276 E HA -0.015 4.335 4.350 0.000 0.000 0.299 276 E C 0.475 177.034 176.600 -0.068 0.000 1.073 276 E CA -0.181 56.195 56.400 -0.040 0.000 0.681 276 E CB -1.215 28.450 29.700 -0.058 0.000 1.217 276 E HN -0.055 nan 8.360 nan 0.000 0.413 277 V N 1.586 121.486 119.914 -0.024 0.000 2.527 277 V HA -0.513 3.607 4.120 0.000 0.000 0.196 277 V C 2.428 178.480 176.094 -0.071 0.000 0.953 277 V CA 3.769 66.068 62.300 -0.002 0.000 1.142 277 V CB -1.934 29.908 31.823 0.031 0.000 1.037 277 V HN 0.725 nan 8.190 nan 0.000 0.486 278 A N -0.890 121.817 122.820 -0.189 0.000 2.148 278 A HA -0.210 4.110 4.320 0.000 0.000 0.222 278 A C 1.948 179.186 177.584 -0.577 0.000 1.161 278 A CA 2.454 54.267 52.037 -0.373 0.000 0.662 278 A CB -0.613 18.061 19.000 -0.542 0.000 0.799 278 A HN 0.704 nan 8.150 nan 0.000 0.466 279 I N -0.931 119.389 120.570 -0.416 0.000 2.585 279 I HA -0.030 4.140 4.170 0.000 0.000 0.254 279 I C 2.265 178.392 176.117 0.015 0.000 1.129 279 I CA 0.926 62.085 61.300 -0.236 0.000 1.455 279 I CB -0.216 37.705 38.000 -0.131 0.000 1.111 279 I HN 0.234 nan 8.210 nan 0.000 0.433 280 R N -0.120 120.383 120.500 0.005 0.000 2.153 280 R HA 0.083 4.423 4.340 0.000 0.000 0.218 280 R C 2.170 178.501 176.300 0.051 0.000 1.072 280 R CA 1.018 57.145 56.100 0.046 0.000 0.990 280 R CB -0.184 30.156 30.300 0.066 0.000 0.889 280 R HN 0.343 nan 8.270 nan 0.000 0.452 281 I N 0.527 121.142 120.570 0.075 0.000 2.094 281 I HA -0.291 3.879 4.170 0.000 0.000 0.234 281 I C 2.302 178.485 176.117 0.111 0.000 1.063 281 I CA 1.380 62.742 61.300 0.103 0.000 1.328 281 I CB -0.442 37.655 38.000 0.162 0.000 1.058 281 I HN 0.040 nan 8.210 nan 0.000 0.400 282 F N 1.867 121.835 119.950 0.030 0.000 2.087 282 F HA -0.340 4.187 4.527 0.000 0.000 0.299 282 F C 2.631 178.368 175.800 -0.104 0.000 1.100 282 F CA 1.957 59.865 58.000 -0.152 0.000 1.226 282 F CB -0.661 38.234 39.000 -0.175 0.000 0.983 282 F HN 0.113 nan 8.300 nan 0.000 0.479 283 Q N 0.046 119.715 119.800 -0.220 0.000 2.062 283 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 283 Q C 2.527 178.339 176.000 -0.312 0.000 0.996 283 Q CA 1.912 57.538 55.803 -0.294 0.000 0.859 283 Q CB -1.030 27.674 28.738 -0.055 0.000 0.920 283 Q HN 0.640 nan 8.270 nan 0.000 0.415 284 G N 0.170 108.875 108.800 -0.157 0.000 2.453 284 G HA2 -0.348 3.612 3.960 0.000 0.000 0.215 284 G HA3 -0.348 3.612 3.960 0.000 0.000 0.215 284 G C 1.600 176.449 174.900 -0.085 0.000 1.201 284 G CA 0.911 45.949 45.100 -0.104 0.000 0.784 284 G HN 0.530 nan 8.290 nan 0.000 0.545 285 C N 0.008 119.256 119.300 -0.088 0.000 2.353 285 C HA -0.203 4.257 4.460 0.000 0.000 0.272 285 C C 2.974 177.912 174.990 -0.087 0.000 1.165 285 C CA 1.960 60.977 59.018 -0.001 0.000 1.786 285 C CB -0.917 26.919 27.740 0.160 0.000 2.071 285 C HN 0.516 nan 8.230 nan 0.000 0.451 286 Q N -0.772 118.827 119.800 -0.335 0.000 2.112 286 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 286 Q C 1.956 177.800 176.000 -0.260 0.000 0.987 286 Q CA 2.051 57.622 55.803 -0.385 0.000 0.858 286 Q CB -0.979 27.321 28.738 -0.729 0.000 0.905 286 Q HN 0.885 nan 8.270 nan 0.000 0.420 287 F N 1.436 121.170 119.950 -0.360 0.000 2.095 287 F HA -0.224 4.303 4.527 0.000 0.000 0.298 287 F C 2.405 178.189 175.800 -0.026 0.000 1.104 287 F CA 1.680 59.606 58.000 -0.122 0.000 1.232 287 F CB -0.081 38.890 39.000 -0.047 0.000 0.987 287 F HN -0.059 nan 8.300 nan 0.000 0.475 288 R N -0.246 120.416 120.500 0.270 0.000 2.235 288 R HA -0.047 4.293 4.340 0.000 0.000 0.213 288 R C 2.387 178.686 176.300 -0.002 0.000 1.059 288 R CA 1.064 57.265 56.100 0.168 0.000 0.997 288 R CB -0.333 30.067 30.300 0.168 0.000 0.884 288 R HN 0.258 nan 8.270 nan 0.000 0.462 289 S N -0.703 114.972 115.700 -0.041 0.000 2.338 289 S HA -0.101 4.369 4.470 0.000 0.000 0.218 289 S C 1.786 176.312 174.600 -0.123 0.000 1.032 289 S CA 1.381 59.528 58.200 -0.089 0.000 0.999 289 S CB -0.133 63.012 63.200 -0.093 0.000 0.905 289 S HN 0.114 nan 8.310 nan 0.000 0.439 290 V N 1.741 121.582 119.914 -0.122 0.000 2.546 290 V HA -0.210 3.910 4.120 0.000 0.000 0.254 290 V C 2.333 178.310 176.094 -0.196 0.000 1.076 290 V CA 1.953 64.170 62.300 -0.138 0.000 1.087 290 V CB -0.662 31.112 31.823 -0.082 0.000 0.674 290 V HN 0.486 nan 8.190 nan 0.000 0.470 291 E N 0.090 120.153 120.200 -0.227 0.000 2.047 291 E HA -0.161 4.189 4.350 0.000 0.000 0.191 291 E C 2.295 178.832 176.600 -0.104 0.000 0.987 291 E CA 1.195 57.483 56.400 -0.186 0.000 0.799 291 E CB -0.283 29.339 29.700 -0.130 0.000 0.752 291 E HN 0.568 nan 8.360 nan 0.000 0.449 292 A N 0.358 123.133 122.820 -0.076 0.000 1.902 292 A HA -0.161 4.159 4.320 0.000 0.000 0.217 292 A C 2.409 179.965 177.584 -0.047 0.000 1.181 292 A CA 1.511 53.528 52.037 -0.034 0.000 0.623 292 A CB -0.832 18.136 19.000 -0.054 0.000 0.818 292 A HN 0.217 nan 8.150 nan 0.000 0.443 293 V N 0.183 120.036 119.914 -0.102 0.000 2.278 293 V HA -0.335 3.785 4.120 0.000 0.000 0.251 293 V C 2.745 178.785 176.094 -0.090 0.000 1.062 293 V CA 2.262 64.495 62.300 -0.111 0.000 1.038 293 V CB -0.804 30.936 31.823 -0.137 0.000 0.646 293 V HN 0.564 nan 8.190 nan 0.000 0.447 294 Q N -0.259 119.480 119.800 -0.101 0.000 2.167 294 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 294 Q C 2.225 178.155 176.000 -0.117 0.000 0.970 294 Q CA 1.460 57.201 55.803 -0.104 0.000 0.855 294 Q CB -0.298 28.372 28.738 -0.112 0.000 0.911 294 Q HN 0.764 nan 8.270 nan 0.000 0.438 295 E N 0.081 120.211 120.200 -0.118 0.000 2.150 295 E HA -0.109 4.241 4.350 0.000 0.000 0.193 295 E C 1.909 178.365 176.600 -0.241 0.000 0.985 295 E CA 0.544 56.812 56.400 -0.220 0.000 0.814 295 E CB 0.061 29.660 29.700 -0.169 0.000 0.752 295 E HN 0.252 nan 8.360 nan 0.000 0.466 296 I N 1.356 121.916 120.570 -0.017 0.000 2.193 296 I HA -0.159 4.011 4.170 0.000 0.000 0.240 296 I C 2.357 178.472 176.117 -0.004 0.000 1.084 296 I CA 1.278 62.638 61.300 0.099 0.000 1.365 296 I CB -1.685 36.361 38.000 0.076 0.000 1.064 296 I HN 0.037 nan 8.210 nan 0.000 0.410 297 T N 0.639 115.153 114.554 -0.066 0.000 2.737 297 T HA -0.247 4.103 4.350 0.000 0.000 0.269 297 T C 1.837 176.464 174.700 -0.121 0.000 1.040 297 T CA 1.744 63.786 62.100 -0.097 0.000 1.142 297 T CB -0.222 68.604 68.868 -0.071 0.000 0.861 297 T HN 0.421 nan 8.240 nan 0.000 0.456 298 E N -0.393 119.734 120.200 -0.121 0.000 2.072 298 E HA -0.132 4.218 4.350 0.000 0.000 0.190 298 E C 2.011 178.527 176.600 -0.140 0.000 0.982 298 E CA 0.657 56.978 56.400 -0.132 0.000 0.803 298 E CB -0.162 29.442 29.700 -0.160 0.000 0.755 298 E HN 0.616 nan 8.360 nan 0.000 0.453 299 Y N 0.982 121.121 120.300 -0.268 0.000 2.224 299 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 299 Y C 1.970 177.774 175.900 -0.160 0.000 1.146 299 Y CA 1.417 59.392 58.100 -0.208 0.000 1.182 299 Y CB -0.585 37.790 38.460 -0.142 0.000 0.983 299 Y HN 0.111 nan 8.280 nan 0.000 0.524 300 A N 0.800 123.412 122.820 -0.347 0.000 1.873 300 A HA -0.286 4.034 4.320 0.000 0.000 0.218 300 A C 2.233 179.457 177.584 -0.601 0.000 1.193 300 A CA 2.329 53.956 52.037 -0.683 0.000 0.629 300 A CB -0.721 17.720 19.000 -0.933 0.000 0.826 300 A HN 0.540 nan 8.150 nan 0.000 0.447 301 K N 0.197 120.415 120.400 -0.304 0.000 2.281 301 K HA -0.088 4.232 4.320 0.000 0.000 0.203 301 K C 2.057 178.623 176.600 -0.057 0.000 1.046 301 K CA 1.347 57.606 56.287 -0.048 0.000 0.938 301 K CB -0.166 32.328 32.500 -0.009 0.000 0.737 301 K HN 0.515 nan 8.250 nan 0.000 0.458 302 S N 1.060 116.649 115.700 -0.185 0.000 2.436 302 S HA 0.024 4.494 4.470 0.000 0.000 0.228 302 S C 0.877 175.473 174.600 -0.007 0.000 1.014 302 S CA 0.325 58.463 58.200 -0.103 0.000 0.950 302 S CB -0.137 62.922 63.200 -0.234 0.000 0.784 302 S HN 0.188 nan 8.310 nan 0.000 0.504 303 I N 3.576 124.053 120.570 -0.156 0.000 2.581 303 I HA 0.094 4.264 4.170 0.000 0.000 0.285 303 I C -2.535 173.620 176.117 0.063 0.000 1.129 303 I CA -1.947 59.325 61.300 -0.046 0.000 1.397 303 I CB -0.078 37.868 38.000 -0.090 0.000 1.399 303 I HN -0.119 nan 8.210 nan 0.000 0.537 304 P HA -0.063 nan 4.420 nan 0.000 0.256 304 P C 0.931 178.256 177.300 0.041 0.000 1.173 304 P CA 1.036 64.136 63.100 0.001 0.000 0.768 304 P CB 0.430 32.094 31.700 -0.061 0.000 0.758 305 G N 2.928 111.752 108.800 0.040 0.000 2.258 305 G HA2 -0.382 3.578 3.960 0.000 0.000 0.233 305 G HA3 -0.382 3.578 3.960 0.000 0.000 0.233 305 G C 0.894 175.813 174.900 0.031 0.000 1.006 305 G CA 0.163 45.280 45.100 0.027 0.000 0.620 305 G HN 0.480 nan 8.290 nan 0.000 0.511 306 F N 1.672 121.608 119.950 -0.024 0.000 2.095 306 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 306 F C 2.682 178.470 175.800 -0.020 0.000 1.104 306 F CA 2.694 60.680 58.000 -0.023 0.000 1.232 306 F CB -0.379 38.598 39.000 -0.037 0.000 0.987 306 F HN 0.109 nan 8.300 nan 0.000 0.475 307 V N 0.501 120.455 119.914 0.065 0.000 2.490 307 V HA -0.332 3.788 4.120 0.000 0.000 0.250 307 V C 1.671 177.712 176.094 -0.090 0.000 1.061 307 V CA 2.347 64.645 62.300 -0.004 0.000 1.064 307 V CB -0.879 30.979 31.823 0.059 0.000 0.670 307 V HN 0.405 nan 8.190 nan 0.000 0.461 308 N N -0.551 118.102 118.700 -0.079 0.000 2.512 308 N HA 0.048 4.788 4.740 0.000 0.000 0.183 308 N C 0.403 175.845 175.510 -0.112 0.000 1.073 308 N CA 0.021 53.025 53.050 -0.076 0.000 0.911 308 N CB -0.026 38.433 38.487 -0.047 0.000 0.964 308 N HN 0.397 nan 8.380 nan 0.000 0.447 309 L N 0.319 121.427 121.223 -0.191 0.000 2.468 309 L HA 0.132 4.473 4.340 0.000 0.000 0.254 309 L C 0.487 177.252 176.870 -0.175 0.000 1.171 309 L CA -0.685 54.036 54.840 -0.197 0.000 0.809 309 L CB 0.303 42.186 42.059 -0.293 0.000 1.155 309 L HN 0.032 nan 8.230 nan 0.000 0.473 310 D N 0.040 120.361 120.400 -0.132 0.000 2.533 310 D HA -0.044 4.596 4.640 0.000 0.000 0.236 310 D C 1.051 177.286 176.300 -0.109 0.000 1.137 310 D CA -0.320 53.622 54.000 -0.096 0.000 0.867 310 D CB 0.773 41.531 40.800 -0.070 0.000 1.170 310 D HN 0.252 nan 8.370 nan 0.000 0.474 311 L N 4.021 125.198 121.223 -0.077 0.000 1.971 311 L HA -0.232 4.108 4.340 0.000 0.000 0.215 311 L C 1.837 178.680 176.870 -0.046 0.000 1.072 311 L CA 1.892 56.695 54.840 -0.062 0.000 0.758 311 L CB -1.828 40.211 42.059 -0.034 0.000 0.889 311 L HN 0.632 nan 8.230 nan 0.000 0.433 312 N N -0.263 118.419 118.700 -0.030 0.000 2.137 312 N HA -0.200 4.540 4.740 0.000 0.000 0.190 312 N C 1.360 176.868 175.510 -0.004 0.000 1.017 312 N CA 1.420 54.465 53.050 -0.009 0.000 0.859 312 N CB -0.146 38.339 38.487 -0.003 0.000 1.002 312 N HN 0.389 nan 8.380 nan 0.000 0.428 313 D N 0.353 120.731 120.400 -0.036 0.000 2.149 313 D HA -0.080 4.560 4.640 0.000 0.000 0.201 313 D C 1.824 178.099 176.300 -0.042 0.000 0.972 313 D CA 0.767 54.746 54.000 -0.036 0.000 0.835 313 D CB -0.178 40.580 40.800 -0.071 0.000 0.966 313 D HN 0.329 nan 8.370 nan 0.000 0.476 314 Q N 0.034 119.756 119.800 -0.130 0.000 2.135 314 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 314 Q C 2.210 178.302 176.000 0.155 0.000 0.981 314 Q CA 0.860 56.588 55.803 -0.124 0.000 0.856 314 Q CB 0.101 28.703 28.738 -0.226 0.000 0.902 314 Q HN 0.179 nan 8.270 nan 0.000 0.425 315 V N 0.152 120.115 119.914 0.081 0.000 2.270 315 V HA -0.247 3.873 4.120 0.000 0.000 0.245 315 V C 2.199 178.362 176.094 0.114 0.000 1.043 315 V CA 2.143 64.497 62.300 0.090 0.000 1.014 315 V CB -0.856 30.996 31.823 0.049 0.000 0.645 315 V HN 0.398 nan 8.190 nan 0.000 0.447 316 T N 0.648 115.277 114.554 0.124 0.000 2.665 316 T HA -0.196 4.154 4.350 0.000 0.000 0.268 316 T C 1.886 176.744 174.700 0.263 0.000 1.035 316 T CA 1.748 63.973 62.100 0.207 0.000 1.151 316 T CB -0.377 68.595 68.868 0.173 0.000 0.862 316 T HN 0.283 nan 8.240 nan 0.000 0.438 317 L N 0.044 121.393 121.223 0.211 0.000 2.079 317 L HA -0.108 4.232 4.340 0.000 0.000 0.210 317 L C 2.352 179.345 176.870 0.206 0.000 1.081 317 L CA 0.781 55.759 54.840 0.231 0.000 0.752 317 L CB -0.491 41.755 42.059 0.311 0.000 0.896 317 L HN 0.232 nan 8.230 nan 0.000 0.433 318 L N -0.252 121.083 121.223 0.186 0.000 2.072 318 L HA -0.152 4.188 4.340 0.000 0.000 0.205 318 L C 2.504 179.392 176.870 0.029 0.000 1.079 318 L CA 1.597 56.491 54.840 0.089 0.000 0.752 318 L CB -0.822 41.286 42.059 0.082 0.000 0.906 318 L HN 0.135 nan 8.230 nan 0.000 0.436 319 K N -1.259 119.149 120.400 0.014 0.000 2.063 319 K HA -0.200 4.120 4.320 0.000 0.000 0.208 319 K C 1.747 178.232 176.600 -0.192 0.000 1.048 319 K CA 1.703 57.913 56.287 -0.129 0.000 0.928 319 K CB -0.138 32.230 32.500 -0.220 0.000 0.713 319 K HN 0.264 nan 8.250 nan 0.000 0.442 320 Y N -1.534 118.803 120.300 0.063 0.000 2.466 320 Y HA 0.166 4.716 4.550 0.000 0.000 0.272 320 Y C 1.836 177.769 175.900 0.054 0.000 1.169 320 Y CA 0.324 58.465 58.100 0.069 0.000 1.285 320 Y CB 0.851 39.338 38.460 0.045 0.000 1.078 320 Y HN 0.151 nan 8.280 nan 0.000 0.523 321 G N -0.832 108.048 108.800 0.134 0.000 2.781 321 G HA2 -0.036 3.924 3.960 0.000 0.000 0.208 321 G HA3 -0.036 3.924 3.960 0.000 0.000 0.208 321 G C 1.528 176.416 174.900 -0.020 0.000 1.099 321 G CA 0.649 45.786 45.100 0.063 0.000 0.776 321 G HN 0.250 nan 8.290 nan 0.000 0.532 322 V N -0.981 118.891 119.914 -0.070 0.000 2.469 322 V HA -0.196 3.924 4.120 0.000 0.000 0.251 322 V C 2.240 178.158 176.094 -0.294 0.000 1.064 322 V CA 2.285 64.475 62.300 -0.183 0.000 1.066 322 V CB -1.227 30.450 31.823 -0.243 0.000 0.667 322 V HN 0.362 nan 8.190 nan 0.000 0.461 323 H N 0.887 119.825 119.070 -0.219 0.000 2.326 323 H HA -0.045 4.511 4.556 0.000 0.000 0.301 323 H C 2.453 177.534 175.328 -0.411 0.000 1.081 323 H CA 2.143 57.977 56.048 -0.356 0.000 1.334 323 H CB -0.111 29.547 29.762 -0.174 0.000 1.385 323 H HN 0.506 nan 8.280 nan 0.000 0.504 324 E N 0.117 120.279 120.200 -0.062 0.000 2.110 324 E HA -0.137 4.213 4.350 0.000 0.000 0.193 324 E C 1.920 178.428 176.600 -0.153 0.000 0.988 324 E CA 1.070 57.424 56.400 -0.077 0.000 0.804 324 E CB 0.029 29.702 29.700 -0.046 0.000 0.745 324 E HN 0.489 nan 8.360 nan 0.000 0.458 325 I N 0.693 121.154 120.570 -0.182 0.000 2.406 325 I HA -0.200 3.970 4.170 0.000 0.000 0.249 325 I C 2.030 178.006 176.117 -0.235 0.000 1.122 325 I CA 0.303 61.499 61.300 -0.174 0.000 1.431 325 I CB -0.059 37.863 38.000 -0.130 0.000 1.087 325 I HN 0.135 nan 8.210 nan 0.000 0.424 326 I N 0.521 120.856 120.570 -0.391 0.000 2.208 326 I HA -0.305 3.865 4.170 0.000 0.000 0.245 326 I C 2.504 178.385 176.117 -0.393 0.000 1.097 326 I CA 2.109 63.123 61.300 -0.476 0.000 1.363 326 I CB -1.206 36.329 38.000 -0.776 0.000 1.051 326 I HN 0.233 nan 8.210 nan 0.000 0.413 327 Y N 1.025 121.257 120.300 -0.114 0.000 2.395 327 Y HA -0.066 4.485 4.550 0.000 0.000 0.293 327 Y C 2.780 178.645 175.900 -0.058 0.000 1.123 327 Y CA 0.755 58.787 58.100 -0.114 0.000 1.227 327 Y CB -1.590 36.739 38.460 -0.218 0.000 1.012 327 Y HN 0.139 nan 8.280 nan 0.000 0.552 328 T N -0.192 114.368 114.554 0.009 0.000 2.777 328 T HA -0.154 4.197 4.350 0.000 0.000 0.266 328 T C 1.976 176.685 174.700 0.015 0.000 1.040 328 T CA 1.453 63.520 62.100 -0.055 0.000 1.141 328 T CB -0.260 68.632 68.868 0.040 0.000 0.868 328 T HN 0.268 nan 8.240 nan 0.000 0.444 329 M N 0.265 119.858 119.600 -0.012 0.000 2.349 329 M HA 0.121 4.601 4.480 0.000 0.000 0.266 329 M C 2.190 178.502 176.300 0.019 0.000 1.076 329 M CA 0.792 56.079 55.300 -0.021 0.000 1.126 329 M CB -0.384 32.110 32.600 -0.177 0.000 1.392 329 M HN 0.139 nan 8.290 nan 0.000 0.440 330 L N 0.726 121.969 121.223 0.033 0.000 2.127 330 L HA -0.120 4.220 4.340 0.000 0.000 0.211 330 L C 2.540 179.453 176.870 0.072 0.000 1.089 330 L CA 1.581 56.455 54.840 0.056 0.000 0.757 330 L CB -0.456 41.669 42.059 0.109 0.000 0.899 330 L HN 0.221 nan 8.230 nan 0.000 0.434 331 A N -1.713 121.175 122.820 0.113 0.000 1.972 331 A HA -0.191 4.129 4.320 0.000 0.000 0.219 331 A C 2.408 180.083 177.584 0.151 0.000 1.169 331 A CA 1.857 53.978 52.037 0.141 0.000 0.635 331 A CB -0.776 18.347 19.000 0.205 0.000 0.810 331 A HN 0.476 nan 8.150 nan 0.000 0.446 332 S N -0.681 115.107 115.700 0.147 0.000 2.419 332 S HA -0.063 4.407 4.470 0.000 0.000 0.233 332 S C 1.187 175.854 174.600 0.112 0.000 1.016 332 S CA 1.203 59.480 58.200 0.129 0.000 0.974 332 S CB -0.211 63.058 63.200 0.114 0.000 0.786 332 S HN 0.399 nan 8.310 nan 0.000 0.492 333 L N 0.184 121.470 121.223 0.105 0.000 2.628 333 L HA 0.378 4.719 4.340 0.000 0.000 0.229 333 L C 0.375 177.346 176.870 0.169 0.000 1.137 333 L CA 0.514 55.429 54.840 0.124 0.000 0.909 333 L CB -0.467 41.652 42.059 0.100 0.000 1.137 333 L HN 0.232 nan 8.230 nan 0.000 0.470 334 M N -0.654 119.040 119.600 0.157 0.000 2.811 334 M HA 0.438 4.918 4.480 0.000 0.000 0.303 334 M C -0.457 175.995 176.300 0.253 0.000 1.227 334 M CA -0.438 54.995 55.300 0.222 0.000 0.874 334 M CB 2.093 34.765 32.600 0.120 0.000 1.681 334 M HN 0.184 nan 8.290 nan 0.000 0.500 335 N N -1.113 117.788 118.700 0.336 0.000 2.823 335 N HA 0.254 4.994 4.740 0.000 0.000 0.251 335 N C -0.554 175.124 175.510 0.279 0.000 1.392 335 N CA -0.888 52.313 53.050 0.251 0.000 0.864 335 N CB 1.596 40.211 38.487 0.213 0.000 1.481 335 N HN 0.728 nan 8.380 nan 0.000 0.508 336 K N -0.562 119.937 120.400 0.165 0.000 2.286 336 K HA -0.159 4.161 4.320 0.000 0.000 0.203 336 K C -0.168 176.426 176.600 -0.011 0.000 1.045 336 K CA 1.776 58.114 56.287 0.086 0.000 0.935 336 K CB -0.251 32.275 32.500 0.043 0.000 0.737 336 K HN 0.486 nan 8.250 nan 0.000 0.460 337 D N 0.316 120.767 120.400 0.085 0.000 2.398 337 D HA 0.173 4.813 4.640 0.000 0.000 0.210 337 D C 0.674 177.035 176.300 0.103 0.000 1.094 337 D CA 0.545 54.582 54.000 0.062 0.000 0.839 337 D CB 1.190 42.079 40.800 0.149 0.000 0.963 337 D HN 0.439 nan 8.370 nan 0.000 0.506 338 G N 0.102 109.030 108.800 0.214 0.000 2.320 338 G HA2 0.295 4.255 3.960 0.000 0.000 0.297 338 G HA3 0.295 4.255 3.960 0.000 0.000 0.297 338 G C -2.163 172.856 174.900 0.199 0.000 1.344 338 G CA -0.508 44.578 45.100 -0.022 0.000 0.851 338 G HN 0.039 nan 8.290 nan 0.000 0.567 339 V N -0.095 119.710 119.914 -0.182 0.000 2.735 339 V HA 0.764 4.884 4.120 0.000 0.000 0.310 339 V C -0.791 175.341 176.094 0.062 0.000 1.061 339 V CA -1.005 61.315 62.300 0.032 0.000 0.913 339 V CB 1.580 33.378 31.823 -0.041 0.000 1.005 339 V HN 0.821 nan 8.190 nan 0.000 0.428 340 L N 7.251 128.641 121.223 0.279 0.000 2.361 340 L HA 0.482 4.822 4.340 0.000 0.000 0.278 340 L C 0.231 177.197 176.870 0.161 0.000 1.113 340 L CA 0.651 55.672 54.840 0.301 0.000 0.849 340 L CB 0.572 42.785 42.059 0.257 0.000 1.155 340 L HN 0.664 nan 8.230 nan 0.000 0.452 341 I N 0.133 120.793 120.570 0.149 0.000 3.217 341 I HA 0.618 4.788 4.170 0.000 0.000 0.308 341 I C 0.440 176.622 176.117 0.108 0.000 1.091 341 I CA -1.068 60.284 61.300 0.086 0.000 1.013 341 I CB 1.562 39.569 38.000 0.012 0.000 1.250 341 I HN 0.647 nan 8.210 nan 0.000 0.496 342 S N 0.341 116.092 115.700 0.085 0.000 3.231 342 S HA -0.234 4.237 4.470 0.000 0.000 0.334 342 S C 0.345 175.031 174.600 0.143 0.000 0.910 342 S CA 1.186 59.468 58.200 0.137 0.000 1.342 342 S CB -2.047 61.267 63.200 0.190 0.000 0.950 342 S HN 1.044 nan 8.310 nan 0.000 0.526 343 E N -0.434 119.838 120.200 0.119 0.000 2.805 343 E HA -0.249 4.101 4.350 0.000 0.000 0.266 343 E C 1.013 177.677 176.600 0.107 0.000 1.092 343 E CA 1.053 57.514 56.400 0.102 0.000 0.781 343 E CB -2.242 27.517 29.700 0.098 0.000 1.379 343 E HN 2.331 nan 8.360 nan 0.000 0.433 344 G N -0.174 108.700 108.800 0.123 0.000 2.136 344 G HA2 -0.404 3.557 3.960 0.000 0.000 0.242 344 G HA3 -0.404 3.557 3.960 0.000 0.000 0.242 344 G C 0.563 175.551 174.900 0.147 0.000 0.989 344 G CA 0.621 45.803 45.100 0.136 0.000 0.682 344 G HN 0.401 nan 8.290 nan 0.000 0.522 345 Q N -0.635 119.260 119.800 0.158 0.000 2.137 345 Q HA 0.234 4.574 4.340 0.000 0.000 0.198 345 Q C 1.891 178.025 176.000 0.222 0.000 0.960 345 Q CA 1.124 57.028 55.803 0.169 0.000 0.847 345 Q CB 0.145 28.981 28.738 0.163 0.000 0.915 345 Q HN 0.631 nan 8.270 nan 0.000 0.448 346 G N -0.711 108.235 108.800 0.243 0.000 2.753 346 G HA2 0.478 4.438 3.960 0.000 0.000 0.285 346 G HA3 0.478 4.438 3.960 0.000 0.000 0.285 346 G C -1.591 173.524 174.900 0.358 0.000 1.344 346 G CA -0.412 44.876 45.100 0.314 0.000 1.050 346 G HN 0.148 nan 8.290 nan 0.000 0.532 347 F N 0.083 120.134 119.950 0.169 0.000 3.152 347 F HA 0.473 5.000 4.527 0.000 0.000 0.367 347 F C -0.594 175.300 175.800 0.156 0.000 1.272 347 F CA -0.921 57.164 58.000 0.141 0.000 1.172 347 F CB 1.561 40.630 39.000 0.114 0.000 1.552 347 F HN 0.419 nan 8.300 nan 0.000 0.616 348 M N 5.606 125.056 119.600 -0.250 0.000 2.120 348 M HA 0.280 4.761 4.480 0.000 0.000 0.354 348 M C 0.348 176.417 176.300 -0.385 0.000 1.287 348 M CA -0.078 55.132 55.300 -0.152 0.000 1.103 348 M CB 1.126 33.750 32.600 0.040 0.000 1.623 348 M HN 0.753 nan 8.290 nan 0.000 0.471 349 T N 2.985 117.426 114.554 -0.189 0.000 2.903 349 T HA 0.053 4.403 4.350 0.000 0.000 0.314 349 T C 1.120 175.794 174.700 -0.043 0.000 1.078 349 T CA 0.283 62.307 62.100 -0.127 0.000 1.114 349 T CB 0.683 69.609 68.868 0.095 0.000 0.987 349 T HN 0.936 nan 8.240 nan 0.000 0.548 350 R N 1.511 121.916 120.500 -0.157 0.000 2.062 350 R HA -0.053 4.287 4.340 0.000 0.000 0.231 350 R C 2.188 178.383 176.300 -0.175 0.000 1.136 350 R CA 1.336 57.212 56.100 -0.373 0.000 0.948 350 R CB -0.172 29.666 30.300 -0.769 0.000 0.845 350 R HN 0.700 nan 8.270 nan 0.000 0.430 351 E N 0.275 120.426 120.200 -0.081 0.000 2.130 351 E HA -0.230 4.120 4.350 0.000 0.000 0.196 351 E C 1.671 178.323 176.600 0.087 0.000 0.998 351 E CA 1.082 57.479 56.400 -0.005 0.000 0.806 351 E CB -0.376 29.340 29.700 0.027 0.000 0.738 351 E HN 0.345 nan 8.360 nan 0.000 0.459 352 F N 1.302 121.247 119.950 -0.007 0.000 2.216 352 F HA -0.133 4.395 4.527 0.000 0.000 0.300 352 F C 1.970 177.790 175.800 0.032 0.000 1.085 352 F CA 0.933 58.946 58.000 0.022 0.000 1.326 352 F CB -0.221 38.796 39.000 0.028 0.000 1.027 352 F HN -0.083 nan 8.300 nan 0.000 0.497 353 L N 0.125 121.277 121.223 -0.117 0.000 2.044 353 L HA -0.165 4.175 4.340 0.000 0.000 0.205 353 L C 2.436 179.238 176.870 -0.113 0.000 1.075 353 L CA 1.349 56.083 54.840 -0.176 0.000 0.747 353 L CB -0.719 41.337 42.059 -0.005 0.000 0.903 353 L HN -0.028 nan 8.230 nan 0.000 0.435 354 K N -0.339 120.022 120.400 -0.066 0.000 2.209 354 K HA -0.134 4.186 4.320 0.000 0.000 0.204 354 K C 2.137 178.712 176.600 -0.041 0.000 1.048 354 K CA 1.382 57.646 56.287 -0.038 0.000 0.940 354 K CB -0.256 32.222 32.500 -0.036 0.000 0.729 354 K HN 0.148 nan 8.250 nan 0.000 0.451 355 S N 0.964 116.626 115.700 -0.064 0.000 2.584 355 S HA -0.022 4.448 4.470 0.000 0.000 0.240 355 S C 0.564 175.100 174.600 -0.107 0.000 0.975 355 S CA 0.053 58.224 58.200 -0.049 0.000 0.949 355 S CB -0.375 62.841 63.200 0.027 0.000 0.761 355 S HN 0.118 nan 8.310 nan 0.000 0.536 356 L N 3.142 124.288 121.223 -0.129 0.000 2.349 356 L HA 0.391 4.731 4.340 0.000 0.000 0.275 356 L C 0.851 177.728 176.870 0.011 0.000 1.115 356 L CA -0.791 53.996 54.840 -0.088 0.000 0.820 356 L CB 0.536 42.580 42.059 -0.026 0.000 1.135 356 L HN 0.249 nan 8.230 nan 0.000 0.445 357 R N 4.955 125.461 120.500 0.011 0.000 2.490 357 R HA 0.319 4.659 4.340 0.000 0.000 0.280 357 R C -0.274 176.104 176.300 0.131 0.000 1.077 357 R CA -0.009 56.117 56.100 0.043 0.000 1.065 357 R CB 0.896 31.201 30.300 0.009 0.000 1.003 357 R HN 0.749 nan 8.270 nan 0.000 0.470 358 K N 1.594 122.057 120.400 0.106 0.000 1.979 358 K HA -0.187 4.133 4.320 0.000 0.000 0.715 358 K C -2.027 174.617 176.600 0.073 0.000 1.991 358 K CA 0.281 56.640 56.287 0.121 0.000 1.066 358 K CB -1.724 30.915 32.500 0.232 0.000 1.952 358 K HN 0.468 nan 8.250 nan 0.000 0.444 359 P HA -0.068 nan 4.420 nan 0.000 0.220 359 P C 0.821 178.023 177.300 -0.164 0.000 1.148 359 P CA 1.364 64.351 63.100 -0.189 0.000 0.803 359 P CB -0.009 31.453 31.700 -0.398 0.000 0.782 360 F N -0.564 119.337 119.950 -0.082 0.000 2.481 360 F HA -0.072 4.455 4.527 0.000 0.000 0.297 360 F C 2.176 178.031 175.800 0.091 0.000 1.095 360 F CA 1.229 59.223 58.000 -0.009 0.000 1.465 360 F CB -1.195 37.775 39.000 -0.049 0.000 1.098 360 F HN -0.005 nan 8.300 nan 0.000 0.585 361 G N -1.271 107.626 108.800 0.163 0.000 3.042 361 G HA2 -0.000 3.960 3.960 0.000 0.000 0.212 361 G HA3 -0.000 3.960 3.960 0.000 0.000 0.212 361 G C 0.410 175.345 174.900 0.058 0.000 1.166 361 G CA 0.057 45.211 45.100 0.090 0.000 0.767 361 G HN 0.309 nan 8.290 nan 0.000 0.546 362 D N 0.070 120.510 120.400 0.066 0.000 2.908 362 D HA 0.088 4.729 4.640 0.000 0.000 0.361 362 D C 0.464 176.792 176.300 0.047 0.000 1.416 362 D CA -0.499 53.517 54.000 0.028 0.000 0.796 362 D CB -0.053 40.748 40.800 0.001 0.000 1.185 362 D HN 0.403 nan 8.370 nan 0.000 0.451 363 F N -0.724 119.200 119.950 -0.043 0.000 2.720 363 F HA 0.313 4.840 4.527 0.000 0.000 0.301 363 F C 1.269 177.073 175.800 0.008 0.000 1.103 363 F CA 0.035 57.996 58.000 -0.065 0.000 1.291 363 F CB 0.371 39.313 39.000 -0.096 0.000 1.086 363 F HN -0.209 nan 8.300 nan 0.000 0.592 364 M N -0.168 119.064 119.600 -0.614 0.000 2.470 364 M HA 0.179 4.659 4.480 0.000 0.000 0.262 364 M C 1.779 178.018 176.300 -0.102 0.000 1.211 364 M CA 0.429 55.383 55.300 -0.576 0.000 1.125 364 M CB -0.343 31.868 32.600 -0.648 0.000 1.480 364 M HN 0.137 nan 8.290 nan 0.000 0.541 365 E N 1.591 121.819 120.200 0.047 0.000 2.070 365 E HA -0.143 4.207 4.350 0.000 0.000 0.197 365 E C -1.015 175.662 176.600 0.127 0.000 1.004 365 E CA 2.117 58.618 56.400 0.169 0.000 0.805 365 E CB -1.250 28.487 29.700 0.060 0.000 0.744 365 E HN 0.218 nan 8.360 nan 0.000 0.451 366 P HA -0.144 nan 4.420 nan 0.000 0.214 366 P C 0.765 178.071 177.300 0.009 0.000 1.163 366 P CA 1.874 64.979 63.100 0.009 0.000 0.883 366 P CB -0.049 31.625 31.700 -0.043 0.000 0.788 367 K N -1.655 118.677 120.400 -0.113 0.000 2.160 367 K HA -0.162 4.158 4.320 0.000 0.000 0.206 367 K C 1.952 178.525 176.600 -0.044 0.000 1.047 367 K CA 1.310 57.503 56.287 -0.158 0.000 0.930 367 K CB -0.686 31.604 32.500 -0.351 0.000 0.720 367 K HN 0.108 nan 8.250 nan 0.000 0.450 368 F N 1.849 121.799 119.950 -0.000 0.000 2.113 368 F HA -0.107 4.420 4.527 0.000 0.000 0.297 368 F C 2.289 178.116 175.800 0.046 0.000 1.103 368 F CA 1.216 59.227 58.000 0.018 0.000 1.248 368 F CB -0.256 38.733 39.000 -0.017 0.000 0.999 368 F HN 0.054 nan 8.300 nan 0.000 0.475 369 E N -0.764 119.583 120.200 0.245 0.000 2.077 369 E HA -0.258 4.092 4.350 0.000 0.000 0.193 369 E C 2.131 178.834 176.600 0.171 0.000 0.989 369 E CA 1.375 57.876 56.400 0.169 0.000 0.800 369 E CB -0.424 29.353 29.700 0.129 0.000 0.746 369 E HN 0.375 nan 8.360 nan 0.000 0.452 370 F N 1.539 121.518 119.950 0.048 0.000 2.075 370 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 370 F C 2.203 178.065 175.800 0.103 0.000 1.113 370 F CA 1.443 59.471 58.000 0.047 0.000 1.218 370 F CB -0.600 38.389 39.000 -0.020 0.000 0.984 370 F HN -0.058 nan 8.300 nan 0.000 0.472 371 A N 0.362 123.178 122.820 -0.006 0.000 1.884 371 A HA -0.228 4.092 4.320 0.000 0.000 0.219 371 A C 2.358 179.925 177.584 -0.029 0.000 1.197 371 A CA 2.667 54.683 52.037 -0.035 0.000 0.637 371 A CB -1.566 17.486 19.000 0.088 0.000 0.827 371 A HN 0.314 nan 8.150 nan 0.000 0.450 372 V N 0.109 120.045 119.914 0.037 0.000 2.250 372 V HA -0.376 3.744 4.120 0.000 0.000 0.250 372 V C 2.515 178.589 176.094 -0.034 0.000 1.060 372 V CA 2.723 65.039 62.300 0.027 0.000 1.030 372 V CB -0.813 31.042 31.823 0.054 0.000 0.643 372 V HN 0.631 nan 8.190 nan 0.000 0.445 373 K N -1.009 119.352 120.400 -0.064 0.000 2.025 373 K HA -0.119 4.201 4.320 0.000 0.000 0.207 373 K C 2.089 178.601 176.600 -0.145 0.000 1.049 373 K CA 1.595 57.832 56.287 -0.083 0.000 0.933 373 K CB -0.403 32.071 32.500 -0.044 0.000 0.714 373 K HN 0.359 nan 8.250 nan 0.000 0.438 374 F N 3.158 122.827 119.950 -0.469 0.000 2.046 374 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 374 F C 1.707 177.337 175.800 -0.284 0.000 1.123 374 F CA 1.618 59.319 58.000 -0.499 0.000 1.199 374 F CB -0.376 38.102 39.000 -0.870 0.000 0.972 374 F HN 0.031 nan 8.300 nan 0.000 0.474 375 N N 0.690 119.295 118.700 -0.158 0.000 2.348 375 N HA -0.159 4.581 4.740 0.000 0.000 0.185 375 N C 1.804 177.196 175.510 -0.198 0.000 1.019 375 N CA 1.148 54.099 53.050 -0.165 0.000 0.880 375 N CB -0.803 37.668 38.487 -0.027 0.000 0.965 375 N HN 0.409 nan 8.380 nan 0.000 0.437 376 A N 0.468 123.180 122.820 -0.180 0.000 2.178 376 A HA -0.027 4.293 4.320 0.000 0.000 0.218 376 A C 2.094 179.557 177.584 -0.201 0.000 1.157 376 A CA 0.631 52.578 52.037 -0.149 0.000 0.689 376 A CB -0.519 18.413 19.000 -0.114 0.000 0.787 376 A HN 0.252 nan 8.150 nan 0.000 0.465 377 L N -1.301 119.732 121.223 -0.317 0.000 2.418 377 L HA 0.011 4.351 4.340 0.000 0.000 0.218 377 L C 0.325 176.994 176.870 -0.334 0.000 1.125 377 L CA 0.376 54.997 54.840 -0.364 0.000 0.835 377 L CB -0.440 41.292 42.059 -0.545 0.000 0.953 377 L HN 0.448 nan 8.230 nan 0.000 0.454 378 E N 0.803 120.841 120.200 -0.270 0.000 2.389 378 E HA -0.212 4.138 4.350 0.000 0.000 0.243 378 E C -0.294 176.199 176.600 -0.179 0.000 1.154 378 E CA 0.097 56.392 56.400 -0.174 0.000 0.723 378 E CB -1.732 27.906 29.700 -0.103 0.000 1.261 378 E HN 0.450 nan 8.360 nan 0.000 0.390 379 L N 1.113 122.177 121.223 -0.264 0.000 2.418 379 L HA 0.261 4.601 4.340 0.000 0.000 0.265 379 L C 0.917 177.753 176.870 -0.057 0.000 1.143 379 L CA -0.300 54.419 54.840 -0.201 0.000 0.809 379 L CB 0.422 42.289 42.059 -0.320 0.000 1.124 379 L HN 0.120 nan 8.230 nan 0.000 0.456 380 D N -1.178 119.234 120.400 0.020 0.000 2.506 380 D HA 0.145 4.785 4.640 0.000 0.000 0.254 380 D C 0.276 176.589 176.300 0.021 0.000 1.089 380 D CA -0.686 53.335 54.000 0.036 0.000 1.050 380 D CB 0.672 41.497 40.800 0.042 0.000 1.221 380 D HN 0.385 nan 8.370 nan 0.000 0.589 381 D N -0.297 120.138 120.400 0.057 0.000 2.149 381 D HA -0.156 4.484 4.640 0.000 0.000 0.198 381 D C 1.665 177.901 176.300 -0.107 0.000 0.990 381 D CA 1.202 55.179 54.000 -0.037 0.000 0.839 381 D CB -0.011 40.943 40.800 0.256 0.000 0.948 381 D HN 0.278 nan 8.370 nan 0.000 0.460 382 S N 0.791 116.518 115.700 0.045 0.000 2.356 382 S HA -0.136 4.334 4.470 0.000 0.000 0.223 382 S C 1.514 176.120 174.600 0.010 0.000 1.032 382 S CA 1.046 59.250 58.200 0.008 0.000 1.005 382 S CB -0.091 62.993 63.200 -0.192 0.000 0.867 382 S HN 0.257 nan 8.310 nan 0.000 0.449 383 D N 1.387 121.798 120.400 0.018 0.000 2.097 383 D HA -0.032 4.608 4.640 0.000 0.000 0.197 383 D C 2.026 178.376 176.300 0.084 0.000 0.984 383 D CA 0.793 54.830 54.000 0.062 0.000 0.826 383 D CB -0.442 40.392 40.800 0.055 0.000 0.973 383 D HN 0.315 nan 8.370 nan 0.000 0.460 384 L N 1.199 122.436 121.223 0.022 0.000 2.012 384 L HA -0.195 4.145 4.340 0.000 0.000 0.210 384 L C 2.736 179.630 176.870 0.041 0.000 1.073 384 L CA 1.191 56.093 54.840 0.104 0.000 0.748 384 L CB -0.594 41.485 42.059 0.032 0.000 0.891 384 L HN -0.031 nan 8.230 nan 0.000 0.431 385 A N 0.807 123.466 122.820 -0.269 0.000 1.881 385 A HA -0.268 4.052 4.320 0.000 0.000 0.219 385 A C 2.194 179.895 177.584 0.195 0.000 1.215 385 A CA 2.343 54.286 52.037 -0.157 0.000 0.648 385 A CB -0.917 17.996 19.000 -0.145 0.000 0.832 385 A HN 0.421 nan 8.150 nan 0.000 0.455 386 I N -2.173 118.519 120.570 0.203 0.000 2.226 386 I HA -0.202 3.968 4.170 0.000 0.000 0.245 386 I C 2.406 178.692 176.117 0.281 0.000 1.100 386 I CA 1.631 63.080 61.300 0.248 0.000 1.374 386 I CB -0.578 37.550 38.000 0.214 0.000 1.057 386 I HN 0.407 nan 8.210 nan 0.000 0.413 387 F N 2.397 122.434 119.950 0.144 0.000 2.126 387 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 387 F C 2.340 178.234 175.800 0.158 0.000 1.096 387 F CA 1.533 59.627 58.000 0.158 0.000 1.255 387 F CB -0.228 38.870 39.000 0.164 0.000 0.997 387 F HN -0.099 nan 8.300 nan 0.000 0.479 388 I N 0.769 121.354 120.570 0.025 0.000 2.226 388 I HA -0.245 3.925 4.170 0.000 0.000 0.245 388 I C 2.778 178.920 176.117 0.041 0.000 1.100 388 I CA 1.378 62.642 61.300 -0.060 0.000 1.374 388 I CB -2.281 35.760 38.000 0.068 0.000 1.057 388 I HN 0.233 nan 8.210 nan 0.000 0.413 389 A N 0.870 123.813 122.820 0.205 0.000 1.908 389 A HA -0.150 4.171 4.320 0.000 0.000 0.218 389 A C 2.584 180.211 177.584 0.071 0.000 1.181 389 A CA 1.923 54.064 52.037 0.174 0.000 0.627 389 A CB -1.003 18.117 19.000 0.201 0.000 0.818 389 A HN 0.242 nan 8.150 nan 0.000 0.445 390 V N 0.474 120.414 119.914 0.042 0.000 2.255 390 V HA -0.330 3.790 4.120 0.000 0.000 0.247 390 V C 2.438 178.508 176.094 -0.040 0.000 1.051 390 V CA 2.248 64.564 62.300 0.026 0.000 1.018 390 V CB -0.806 31.054 31.823 0.061 0.000 0.641 390 V HN 0.604 nan 8.190 nan 0.000 0.445 391 I N -0.315 120.147 120.570 -0.179 0.000 2.194 391 I HA -0.312 3.858 4.170 0.000 0.000 0.246 391 I C 2.293 178.384 176.117 -0.045 0.000 1.093 391 I CA 1.915 63.118 61.300 -0.162 0.000 1.355 391 I CB -0.439 37.387 38.000 -0.290 0.000 1.046 391 I HN 0.281 nan 8.210 nan 0.000 0.413 392 I N 0.222 120.782 120.570 -0.015 0.000 2.202 392 I HA -0.228 3.942 4.170 0.000 0.000 0.242 392 I C 1.369 177.548 176.117 0.103 0.000 1.091 392 I CA 0.925 62.250 61.300 0.041 0.000 1.368 392 I CB -0.263 37.741 38.000 0.008 0.000 1.058 392 I HN 0.164 nan 8.210 nan 0.000 0.410 393 L N 2.117 123.400 121.223 0.101 0.000 2.912 393 L HA 0.104 4.444 4.340 0.000 0.000 0.246 393 L C 0.216 177.131 176.870 0.075 0.000 1.371 393 L CA 0.614 55.524 54.840 0.116 0.000 1.196 393 L CB -1.409 40.719 42.059 0.116 0.000 1.596 393 L HN 0.090 nan 8.230 nan 0.000 0.429 394 S N 0.213 115.951 115.700 0.063 0.000 2.416 394 S HA 0.259 4.729 4.470 0.000 0.000 0.287 394 S C 1.481 176.097 174.600 0.028 0.000 1.139 394 S CA -0.322 57.901 58.200 0.038 0.000 1.058 394 S CB 1.395 64.612 63.200 0.028 0.000 0.967 394 S HN 0.612 nan 8.310 nan 0.000 0.495 395 G N 1.967 110.779 108.800 0.020 0.000 2.708 395 G HA2 -0.107 3.853 3.960 0.000 0.000 0.210 395 G HA3 -0.107 3.853 3.960 0.000 0.000 0.210 395 G C 0.649 175.541 174.900 -0.013 0.000 1.141 395 G CA 0.170 45.275 45.100 0.007 0.000 0.788 395 G HN 0.802 nan 8.290 nan 0.000 0.531 396 D N -0.130 120.257 120.400 -0.022 0.000 2.525 396 D HA 0.092 4.732 4.640 0.000 0.000 0.229 396 D C 0.134 176.377 176.300 -0.095 0.000 1.202 396 D CA -0.501 53.471 54.000 -0.046 0.000 0.828 396 D CB 0.449 41.228 40.800 -0.034 0.000 1.008 396 D HN -0.063 nan 8.370 nan 0.000 0.493 397 R N 2.236 122.670 120.500 -0.111 0.000 2.441 397 R HA 0.315 4.655 4.340 0.000 0.000 0.284 397 R C -2.187 173.933 176.300 -0.300 0.000 1.070 397 R CA -1.862 54.092 56.100 -0.244 0.000 1.047 397 R CB 0.030 30.237 30.300 -0.155 0.000 1.016 397 R HN 0.186 nan 8.270 nan 0.000 0.477 398 P HA 0.056 nan 4.420 nan 0.000 0.271 398 P C 0.469 177.644 177.300 -0.209 0.000 1.216 398 P CA 0.239 63.144 63.100 -0.325 0.000 0.776 398 P CB 0.698 32.189 31.700 -0.349 0.000 0.881 399 G N 1.571 110.317 108.800 -0.089 0.000 2.176 399 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 399 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 399 G C 0.210 175.103 174.900 -0.012 0.000 0.979 399 G CA -0.164 44.922 45.100 -0.022 0.000 0.641 399 G HN 0.460 nan 8.290 nan 0.000 0.530 400 L N -0.556 120.649 121.223 -0.031 0.000 2.472 400 L HA 0.319 4.659 4.340 0.000 0.000 0.273 400 L C 1.994 178.855 176.870 -0.016 0.000 1.254 400 L CA 0.289 55.118 54.840 -0.018 0.000 0.823 400 L CB 0.294 42.338 42.059 -0.025 0.000 1.096 400 L HN 0.129 nan 8.230 nan 0.000 0.521 401 L N -0.104 121.108 121.223 -0.018 0.000 2.730 401 L HA 0.204 4.544 4.340 0.000 0.000 0.236 401 L C 0.173 177.030 176.870 -0.021 0.000 1.061 401 L CA 0.213 55.043 54.840 -0.018 0.000 0.898 401 L CB 0.368 42.416 42.059 -0.018 0.000 1.270 401 L HN 0.572 nan 8.230 nan 0.000 0.500 402 N N -0.334 118.351 118.700 -0.025 0.000 2.707 402 N HA 0.174 4.914 4.740 0.000 0.000 0.249 402 N C 0.378 175.874 175.510 -0.024 0.000 1.299 402 N CA -0.038 52.997 53.050 -0.025 0.000 0.769 402 N CB 1.196 39.664 38.487 -0.031 0.000 1.236 402 N HN -0.218 nan 8.380 nan 0.000 0.524 403 V N 2.225 122.129 119.914 -0.017 0.000 2.407 403 V HA -0.174 3.946 4.120 0.000 0.000 0.248 403 V C 2.466 178.557 176.094 -0.007 0.000 1.055 403 V CA 1.411 63.704 62.300 -0.012 0.000 1.049 403 V CB -0.350 31.467 31.823 -0.010 0.000 0.662 403 V HN 0.585 nan 8.190 nan 0.000 0.455 404 K N 0.394 120.790 120.400 -0.007 0.000 2.020 404 K HA -0.215 4.105 4.320 0.000 0.000 0.212 404 K C -0.026 176.573 176.600 -0.002 0.000 1.050 404 K CA 2.286 58.572 56.287 -0.003 0.000 0.929 404 K CB -1.229 31.268 32.500 -0.004 0.000 0.714 404 K HN 0.422 nan 8.250 nan 0.000 0.443 405 P HA -0.150 nan 4.420 nan 0.000 0.215 405 P C 1.352 178.650 177.300 -0.003 0.000 1.153 405 P CA 1.335 64.428 63.100 -0.012 0.000 0.853 405 P CB -0.023 31.659 31.700 -0.029 0.000 0.788 406 I N -0.214 120.354 120.570 -0.004 0.000 2.113 406 I HA -0.257 3.913 4.170 0.000 0.000 0.238 406 I C 2.384 178.520 176.117 0.032 0.000 1.070 406 I CA 1.691 63.000 61.300 0.016 0.000 1.332 406 I CB -0.738 37.271 38.000 0.014 0.000 1.044 406 I HN -0.024 nan 8.210 nan 0.000 0.402 407 E N 0.681 120.896 120.200 0.025 0.000 2.085 407 E HA -0.247 4.103 4.350 0.000 0.000 0.194 407 E C 1.771 178.392 176.600 0.036 0.000 0.994 407 E CA 1.414 57.833 56.400 0.032 0.000 0.801 407 E CB -0.178 29.537 29.700 0.024 0.000 0.743 407 E HN 0.485 nan 8.360 nan 0.000 0.453 408 D N 0.731 121.146 120.400 0.026 0.000 2.116 408 D HA -0.178 4.462 4.640 0.000 0.000 0.193 408 D C 2.046 178.367 176.300 0.035 0.000 0.998 408 D CA 1.059 55.075 54.000 0.026 0.000 0.836 408 D CB -0.217 40.592 40.800 0.015 0.000 0.951 408 D HN 0.238 nan 8.370 nan 0.000 0.449 409 I N 0.609 121.203 120.570 0.039 0.000 2.202 409 I HA -0.249 3.921 4.170 0.000 0.000 0.242 409 I C 2.704 178.862 176.117 0.068 0.000 1.091 409 I CA 0.873 62.204 61.300 0.052 0.000 1.368 409 I CB -0.314 37.723 38.000 0.062 0.000 1.058 409 I HN -0.023 nan 8.210 nan 0.000 0.410 410 Q N 0.899 120.742 119.800 0.072 0.000 2.135 410 Q HA -0.314 4.026 4.340 0.000 0.000 0.204 410 Q C 1.758 177.814 176.000 0.093 0.000 0.981 410 Q CA 2.373 58.227 55.803 0.085 0.000 0.856 410 Q CB -0.084 28.700 28.738 0.076 0.000 0.902 410 Q HN 0.504 nan 8.270 nan 0.000 0.425 411 D N -0.160 120.286 120.400 0.077 0.000 2.117 411 D HA -0.204 4.436 4.640 0.000 0.000 0.197 411 D C 1.809 178.154 176.300 0.076 0.000 0.987 411 D CA 1.369 55.417 54.000 0.079 0.000 0.829 411 D CB -0.210 40.625 40.800 0.058 0.000 0.961 411 D HN 0.195 nan 8.370 nan 0.000 0.460 412 N N -0.101 118.637 118.700 0.063 0.000 2.142 412 N HA -0.089 4.651 4.740 0.000 0.000 0.186 412 N C 2.001 177.553 175.510 0.069 0.000 1.023 412 N CA 0.736 53.818 53.050 0.053 0.000 0.852 412 N CB -0.276 38.237 38.487 0.042 0.000 0.998 412 N HN 0.306 nan 8.380 nan 0.000 0.424 413 L N 0.511 121.788 121.223 0.090 0.000 2.046 413 L HA -0.131 4.209 4.340 0.000 0.000 0.208 413 L C 2.394 179.350 176.870 0.143 0.000 1.077 413 L CA 0.746 55.655 54.840 0.116 0.000 0.747 413 L CB -0.397 41.739 42.059 0.128 0.000 0.896 413 L HN 0.168 nan 8.230 nan 0.000 0.432 414 L N -0.839 120.484 121.223 0.167 0.000 2.042 414 L HA -0.263 4.077 4.340 0.000 0.000 0.210 414 L C 2.711 179.646 176.870 0.107 0.000 1.076 414 L CA 1.362 56.352 54.840 0.250 0.000 0.749 414 L CB -0.500 41.738 42.059 0.299 0.000 0.893 414 L HN 0.350 nan 8.230 nan 0.000 0.432 415 Q N -0.460 119.370 119.800 0.049 0.000 2.124 415 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 415 Q C 2.448 178.415 176.000 -0.054 0.000 0.977 415 Q CA 1.522 57.305 55.803 -0.032 0.000 0.850 415 Q CB -0.268 28.467 28.738 -0.005 0.000 0.901 415 Q HN 0.578 nan 8.270 nan 0.000 0.429 416 A N 0.979 123.803 122.820 0.008 0.000 1.873 416 A HA -0.177 4.143 4.320 0.000 0.000 0.215 416 A C 2.060 179.650 177.584 0.010 0.000 1.186 416 A CA 1.157 53.205 52.037 0.018 0.000 0.616 416 A CB -0.674 18.363 19.000 0.062 0.000 0.823 416 A HN 0.338 nan 8.150 nan 0.000 0.442 417 L N 0.291 121.547 121.223 0.055 0.000 1.989 417 L HA -0.202 4.138 4.340 0.000 0.000 0.211 417 L C 2.300 179.118 176.870 -0.086 0.000 1.071 417 L CA 2.820 57.717 54.840 0.094 0.000 0.749 417 L CB -0.852 41.386 42.059 0.299 0.000 0.890 417 L HN 0.632 nan 8.230 nan 0.000 0.431 418 E N -0.895 119.050 120.200 -0.425 0.000 2.086 418 E HA -0.308 4.042 4.350 0.000 0.000 0.200 418 E C 2.207 178.622 176.600 -0.308 0.000 1.012 418 E CA 1.972 57.912 56.400 -0.767 0.000 0.812 418 E CB -0.331 28.783 29.700 -0.977 0.000 0.743 418 E HN 0.443 nan 8.360 nan 0.000 0.453 419 L N 1.059 122.170 121.223 -0.187 0.000 2.056 419 L HA -0.184 4.156 4.340 0.000 0.000 0.207 419 L C 2.474 179.310 176.870 -0.057 0.000 1.078 419 L CA 1.962 56.742 54.840 -0.100 0.000 0.749 419 L CB -0.729 41.289 42.059 -0.068 0.000 0.901 419 L HN 0.179 nan 8.230 nan 0.000 0.433 420 Q N -0.121 119.659 119.800 -0.033 0.000 2.045 420 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 420 Q C 2.088 178.107 176.000 0.032 0.000 0.991 420 Q CA 2.417 58.221 55.803 0.001 0.000 0.851 420 Q CB -0.675 28.085 28.738 0.037 0.000 0.911 420 Q HN 0.614 nan 8.270 nan 0.000 0.418 421 L N -0.054 121.209 121.223 0.067 0.000 2.083 421 L HA -0.181 4.159 4.340 0.000 0.000 0.209 421 L C 2.385 179.332 176.870 0.129 0.000 1.083 421 L CA 1.225 56.169 54.840 0.172 0.000 0.752 421 L CB -0.598 41.532 42.059 0.118 0.000 0.899 421 L HN 0.153 nan 8.230 nan 0.000 0.433 422 K N 0.506 120.919 120.400 0.022 0.000 2.025 422 K HA -0.064 4.256 4.320 0.000 0.000 0.207 422 K C 2.134 178.726 176.600 -0.013 0.000 1.049 422 K CA 1.224 57.514 56.287 0.005 0.000 0.933 422 K CB -0.506 31.975 32.500 -0.031 0.000 0.714 422 K HN 0.296 nan 8.250 nan 0.000 0.438 423 L N 0.891 122.091 121.223 -0.038 0.000 2.056 423 L HA -0.120 4.221 4.340 0.000 0.000 0.207 423 L C 2.294 179.087 176.870 -0.129 0.000 1.078 423 L CA 1.177 55.976 54.840 -0.068 0.000 0.749 423 L CB -0.470 41.550 42.059 -0.066 0.000 0.901 423 L HN 0.312 nan 8.230 nan 0.000 0.433 424 N N -1.319 117.267 118.700 -0.191 0.000 2.457 424 N HA -0.097 4.643 4.740 0.000 0.000 0.180 424 N C -0.082 174.916 175.510 -0.853 0.000 1.050 424 N CA 0.325 53.089 53.050 -0.477 0.000 0.906 424 N CB 0.330 38.520 38.487 -0.496 0.000 0.968 424 N HN 0.395 nan 8.380 nan 0.000 0.445 425 H N -1.388 117.657 119.070 -0.041 0.000 2.696 425 H HA 0.167 4.723 4.556 0.000 0.000 0.221 425 H C -2.187 173.122 175.328 -0.031 0.000 1.399 425 H CA -1.098 54.927 56.048 -0.038 0.000 1.408 425 H CB 1.488 31.225 29.762 -0.042 0.000 1.853 425 H HN 0.205 nan 8.280 nan 0.000 0.546 426 P HA -0.203 nan 4.420 nan 0.000 0.215 426 P C 1.582 178.898 177.300 0.026 0.000 1.153 426 P CA 1.520 64.628 63.100 0.013 0.000 0.853 426 P CB 0.437 32.130 31.700 -0.012 0.000 0.788 427 E N 0.510 120.727 120.200 0.028 0.000 2.049 427 E HA -0.147 4.204 4.350 0.000 0.000 0.198 427 E C 0.634 177.249 176.600 0.025 0.000 1.007 427 E CA 1.262 57.675 56.400 0.023 0.000 0.809 427 E CB -1.238 28.475 29.700 0.022 0.000 0.749 427 E HN 0.205 nan 8.360 nan 0.000 0.450 428 S N 1.211 116.935 115.700 0.041 0.000 2.423 428 S HA 0.215 4.685 4.470 0.000 0.000 0.302 428 S C 0.004 174.612 174.600 0.012 0.000 1.143 428 S CA -0.642 57.565 58.200 0.012 0.000 1.080 428 S CB 1.095 64.282 63.200 -0.022 0.000 1.081 428 S HN 0.243 nan 8.310 nan 0.000 0.522 429 S N 3.119 118.824 115.700 0.008 0.000 2.549 429 S HA 0.083 4.553 4.470 0.000 0.000 0.283 429 S C 0.796 175.406 174.600 0.017 0.000 1.320 429 S CA -0.097 58.112 58.200 0.015 0.000 1.058 429 S CB -0.218 62.988 63.200 0.010 0.000 0.882 429 S HN 0.801 nan 8.310 nan 0.000 0.498 430 Q N 1.250 121.073 119.800 0.038 0.000 2.468 430 Q HA -0.219 4.121 4.340 0.000 0.000 0.256 430 Q C 0.697 176.726 176.000 0.049 0.000 0.984 430 Q CA 0.797 56.634 55.803 0.056 0.000 1.110 430 Q CB -2.070 26.689 28.738 0.034 0.000 1.527 430 Q HN 0.791 nan 8.270 nan 0.000 0.535 431 L N -0.408 120.835 121.223 0.034 0.000 2.081 431 L HA -0.142 4.198 4.340 0.000 0.000 0.212 431 L C 1.887 178.782 176.870 0.042 0.000 1.080 431 L CA 2.303 57.134 54.840 -0.015 0.000 0.754 431 L CB -0.534 41.480 42.059 -0.075 0.000 0.893 431 L HN 0.366 nan 8.230 nan 0.000 0.433 432 F N 0.257 120.180 119.950 -0.045 0.000 2.095 432 F HA -0.256 4.271 4.527 0.001 0.000 0.298 432 F C 2.301 178.101 175.800 0.001 0.000 1.104 432 F CA 1.514 59.505 58.000 -0.014 0.000 1.232 432 F CB -0.904 38.104 39.000 0.013 0.000 0.987 432 F HN 0.166 nan 8.300 nan 0.000 0.475 433 A N 0.269 123.070 122.820 -0.032 0.000 1.877 433 A HA -0.215 4.105 4.320 0.000 0.000 0.216 433 A C 2.282 179.800 177.584 -0.110 0.000 1.186 433 A CA 1.950 53.915 52.037 -0.120 0.000 0.620 433 A CB -0.718 18.273 19.000 -0.015 0.000 0.822 433 A HN 0.464 nan 8.150 nan 0.000 0.443 434 K N -0.826 119.533 120.400 -0.068 0.000 2.097 434 K HA -0.127 4.193 4.320 0.000 0.000 0.206 434 K C 1.923 178.475 176.600 -0.081 0.000 1.049 434 K CA 1.381 57.629 56.287 -0.066 0.000 0.933 434 K CB -0.403 32.053 32.500 -0.074 0.000 0.717 434 K HN 0.400 nan 8.250 nan 0.000 0.442 435 L N 1.540 122.687 121.223 -0.126 0.000 2.017 435 L HA -0.128 4.213 4.340 0.000 0.000 0.208 435 L C 1.863 178.704 176.870 -0.048 0.000 1.073 435 L CA 1.542 56.289 54.840 -0.156 0.000 0.745 435 L CB -0.399 41.522 42.059 -0.229 0.000 0.894 435 L HN 0.118 nan 8.230 nan 0.000 0.432 436 L N -0.961 120.195 121.223 -0.112 0.000 2.131 436 L HA -0.237 4.103 4.340 0.000 0.000 0.210 436 L C 2.632 179.518 176.870 0.027 0.000 1.092 436 L CA 1.293 56.104 54.840 -0.049 0.000 0.759 436 L CB -0.658 41.255 42.059 -0.243 0.000 0.903 436 L HN 0.433 nan 8.230 nan 0.000 0.435 437 Q N -0.152 119.650 119.800 0.003 0.000 2.124 437 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 437 Q C 2.165 178.228 176.000 0.106 0.000 0.977 437 Q CA 1.050 56.876 55.803 0.039 0.000 0.850 437 Q CB 0.052 28.801 28.738 0.018 0.000 0.901 437 Q HN 0.313 nan 8.270 nan 0.000 0.429 438 K N 0.472 120.965 120.400 0.155 0.000 2.211 438 K HA -0.120 4.201 4.320 0.000 0.000 0.204 438 K C 1.801 178.581 176.600 0.301 0.000 1.047 438 K CA 1.088 57.549 56.287 0.289 0.000 0.935 438 K CB -0.258 32.486 32.500 0.406 0.000 0.728 438 K HN 0.365 nan 8.250 nan 0.000 0.452 439 M N 0.330 120.088 119.600 0.263 0.000 2.337 439 M HA -0.163 4.317 4.480 0.000 0.000 0.261 439 M C 1.821 178.186 176.300 0.108 0.000 1.067 439 M CA 1.411 56.836 55.300 0.208 0.000 1.074 439 M CB -0.493 32.211 32.600 0.175 0.000 1.395 439 M HN 0.068 nan 8.290 nan 0.000 0.431 440 T N -0.012 114.603 114.554 0.102 0.000 2.770 440 T HA -0.105 4.245 4.350 0.000 0.000 0.263 440 T C 1.074 175.805 174.700 0.052 0.000 1.039 440 T CA 1.456 63.593 62.100 0.062 0.000 1.142 440 T CB -0.309 68.594 68.868 0.058 0.000 0.868 440 T HN 0.357 nan 8.240 nan 0.000 0.435 441 D N 1.400 121.862 120.400 0.103 0.000 2.149 441 D HA -0.091 4.549 4.640 0.000 0.000 0.194 441 D C 2.000 178.239 176.300 -0.103 0.000 1.001 441 D CA 0.868 54.923 54.000 0.093 0.000 0.849 441 D CB -0.478 40.529 40.800 0.345 0.000 0.939 441 D HN 0.293 nan 8.370 nan 0.000 0.449 442 L N 0.252 121.372 121.223 -0.171 0.000 1.970 442 L HA -0.183 4.157 4.340 0.000 0.000 0.212 442 L C 2.554 179.348 176.870 -0.127 0.000 1.071 442 L CA 1.120 55.795 54.840 -0.275 0.000 0.751 442 L CB -0.408 41.549 42.059 -0.171 0.000 0.889 442 L HN -0.000 nan 8.230 nan 0.000 0.432 443 R N -0.030 120.440 120.500 -0.050 0.000 2.096 443 R HA -0.227 4.113 4.340 0.000 0.000 0.240 443 R C 2.149 178.432 176.300 -0.028 0.000 1.139 443 R CA 1.506 57.593 56.100 -0.021 0.000 0.952 443 R CB -0.905 29.394 30.300 -0.002 0.000 0.854 443 R HN 0.357 nan 8.270 nan 0.000 0.436 444 Q N 0.857 120.638 119.800 -0.033 0.000 2.030 444 Q HA -0.097 4.244 4.340 0.000 0.000 0.204 444 Q C 1.959 177.931 176.000 -0.047 0.000 0.986 444 Q CA 1.460 57.247 55.803 -0.028 0.000 0.843 444 Q CB -0.274 28.455 28.738 -0.015 0.000 0.904 444 Q HN 0.188 nan 8.270 nan 0.000 0.420 445 I N -0.232 120.281 120.570 -0.095 0.000 2.208 445 I HA -0.211 3.959 4.170 0.000 0.000 0.245 445 I C 2.266 178.335 176.117 -0.081 0.000 1.097 445 I CA 0.919 62.136 61.300 -0.138 0.000 1.363 445 I CB -1.435 36.386 38.000 -0.297 0.000 1.051 445 I HN 0.083 nan 8.210 nan 0.000 0.413 446 V N 0.969 120.860 119.914 -0.039 0.000 2.548 446 V HA -0.211 3.909 4.120 0.000 0.000 0.249 446 V C 2.653 178.746 176.094 -0.002 0.000 1.055 446 V CA 2.022 64.330 62.300 0.013 0.000 1.065 446 V CB -1.324 30.507 31.823 0.013 0.000 0.681 446 V HN 0.584 nan 8.190 nan 0.000 0.462 447 T N -1.576 112.973 114.554 -0.008 0.000 2.737 447 T HA -0.228 4.122 4.350 0.000 0.000 0.265 447 T C 1.762 176.463 174.700 0.001 0.000 1.038 447 T CA 1.614 63.710 62.100 -0.006 0.000 1.144 447 T CB -0.296 68.569 68.868 -0.006 0.000 0.866 447 T HN 0.543 nan 8.240 nan 0.000 0.434 448 E N 0.595 120.793 120.200 -0.003 0.000 2.038 448 E HA -0.288 4.062 4.350 0.000 0.000 0.195 448 E C 2.167 178.767 176.600 0.001 0.000 1.000 448 E CA 1.498 57.891 56.400 -0.012 0.000 0.803 448 E CB -0.313 29.373 29.700 -0.023 0.000 0.750 448 E HN 0.803 nan 8.360 nan 0.000 0.448 449 H N -0.159 118.870 119.070 -0.068 0.000 2.289 449 H HA -0.162 4.395 4.556 0.000 0.000 0.294 449 H C 1.928 177.241 175.328 -0.024 0.000 1.095 449 H CA 2.466 58.492 56.048 -0.036 0.000 1.256 449 H CB -0.236 29.518 29.762 -0.013 0.000 1.359 449 H HN 0.061 nan 8.280 nan 0.000 0.487 450 V N 1.077 121.071 119.914 0.132 0.000 2.688 450 V HA -0.253 3.867 4.120 0.000 0.000 0.256 450 V C 2.204 178.279 176.094 -0.030 0.000 1.084 450 V CA 1.791 64.123 62.300 0.053 0.000 1.103 450 V CB -0.437 31.389 31.823 0.005 0.000 0.688 450 V HN 0.555 nan 8.190 nan 0.000 0.480 451 Q N -0.699 119.070 119.800 -0.051 0.000 2.096 451 Q HA -0.021 4.319 4.340 0.000 0.000 0.197 451 Q C 2.300 178.228 176.000 -0.119 0.000 0.964 451 Q CA 0.931 56.692 55.803 -0.069 0.000 0.838 451 Q CB -0.624 28.081 28.738 -0.056 0.000 0.906 451 Q HN 0.512 nan 8.270 nan 0.000 0.444 452 L N 1.082 122.202 121.223 -0.171 0.000 2.079 452 L HA -0.148 4.192 4.340 0.000 0.000 0.210 452 L C 1.976 178.673 176.870 -0.288 0.000 1.081 452 L CA 1.448 56.141 54.840 -0.245 0.000 0.752 452 L CB -0.851 41.031 42.059 -0.295 0.000 0.896 452 L HN 0.225 nan 8.230 nan 0.000 0.433 453 L N -0.413 120.660 121.223 -0.250 0.000 2.261 453 L HA -0.251 4.089 4.340 0.000 0.000 0.216 453 L C 2.729 179.516 176.870 -0.138 0.000 1.114 453 L CA 1.140 55.870 54.840 -0.184 0.000 0.777 453 L CB -0.492 41.530 42.059 -0.061 0.000 0.910 453 L HN 0.486 nan 8.230 nan 0.000 0.440 454 Q N 0.051 119.778 119.800 -0.122 0.000 1.994 454 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 454 Q C 2.341 178.275 176.000 -0.110 0.000 0.976 454 Q CA 1.799 57.548 55.803 -0.089 0.000 0.828 454 Q CB 0.080 28.776 28.738 -0.070 0.000 0.894 454 Q HN 0.372 nan 8.270 nan 0.000 0.432 455 V N 1.305 121.133 119.914 -0.144 0.000 2.343 455 V HA -0.278 3.842 4.120 0.000 0.000 0.247 455 V C 2.347 178.325 176.094 -0.193 0.000 1.051 455 V CA 1.567 63.776 62.300 -0.152 0.000 1.036 455 V CB -0.539 31.179 31.823 -0.176 0.000 0.654 455 V HN 0.414 nan 8.190 nan 0.000 0.451 456 I N 0.039 120.436 120.570 -0.288 0.000 2.623 456 I HA -0.243 3.927 4.170 0.000 0.000 0.261 456 I C 2.273 178.288 176.117 -0.170 0.000 1.204 456 I CA 1.180 62.265 61.300 -0.358 0.000 1.444 456 I CB -0.096 37.592 38.000 -0.519 0.000 1.094 456 I HN 0.246 nan 8.210 nan 0.000 0.451 457 K N 0.661 120.996 120.400 -0.109 0.000 2.283 457 K HA -0.101 4.219 4.320 0.000 0.000 0.202 457 K C 1.009 177.592 176.600 -0.029 0.000 1.048 457 K CA 0.924 57.185 56.287 -0.044 0.000 0.948 457 K CB -0.301 32.180 32.500 -0.032 0.000 0.742 457 K HN 0.179 nan 8.250 nan 0.000 0.458 458 K N 1.093 121.464 120.400 -0.049 0.000 3.173 458 K HA 0.143 4.463 4.320 0.000 0.000 0.255 458 K C -0.305 176.291 176.600 -0.006 0.000 1.235 458 K CA -0.019 56.252 56.287 -0.027 0.000 1.250 458 K CB 0.541 33.019 32.500 -0.036 0.000 1.382 458 K HN -0.085 nan 8.250 nan 0.000 0.421 459 T N 0.388 114.952 114.554 0.017 0.000 2.742 459 T HA 0.127 4.477 4.350 0.000 0.000 0.282 459 T C -1.087 173.656 174.700 0.072 0.000 1.025 459 T CA -0.996 61.145 62.100 0.067 0.000 1.020 459 T CB 1.061 70.013 68.868 0.140 0.000 1.317 459 T HN 0.518 nan 8.240 nan 0.000 0.538 460 E N 0.439 120.690 120.200 0.085 0.000 2.183 460 E HA -0.228 4.122 4.350 0.000 0.000 0.196 460 E C -0.623 175.998 176.600 0.035 0.000 1.364 460 E CA 0.666 57.102 56.400 0.060 0.000 0.700 460 E CB -2.443 27.308 29.700 0.085 0.000 1.106 460 E HN 0.667 nan 8.360 nan 0.000 0.347 467 P HA -0.128 nan 4.420 nan 0.000 0.217 467 P C 1.630 178.970 177.300 0.066 0.000 1.151 467 P CA 1.473 64.665 63.100 0.153 0.000 0.849 467 P CB 0.029 31.788 31.700 0.099 0.000 0.787 468 L N -1.804 119.440 121.223 0.036 0.000 2.072 468 L HA -0.102 4.238 4.340 0.000 0.000 0.205 468 L C 2.441 179.271 176.870 -0.066 0.000 1.079 468 L CA 1.499 56.329 54.840 -0.016 0.000 0.752 468 L CB -1.563 40.486 42.059 -0.017 0.000 0.906 468 L HN -0.061 nan 8.230 nan 0.000 0.436 469 L N -1.106 120.076 121.223 -0.068 0.000 2.021 469 L HA -0.341 3.999 4.340 0.000 0.000 0.215 469 L C 2.682 179.503 176.870 -0.082 0.000 1.074 469 L CA 1.480 56.255 54.840 -0.108 0.000 0.760 469 L CB -0.487 41.463 42.059 -0.182 0.000 0.889 469 L HN 0.373 nan 8.230 nan 0.000 0.433 470 Q N -0.527 119.244 119.800 -0.048 0.000 2.020 470 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 470 Q C 2.157 178.157 176.000 0.001 0.000 0.982 470 Q CA 1.795 57.623 55.803 0.043 0.000 0.838 470 Q CB -0.026 28.760 28.738 0.081 0.000 0.899 470 Q HN 0.265 nan 8.270 nan 0.000 0.423 471 E N 0.636 120.813 120.200 -0.037 0.000 2.097 471 E HA -0.202 4.149 4.350 0.000 0.000 0.196 471 E C 1.625 178.136 176.600 -0.148 0.000 1.000 471 E CA 1.243 57.605 56.400 -0.063 0.000 0.804 471 E CB -0.258 29.409 29.700 -0.056 0.000 0.740 471 E HN 0.382 nan 8.360 nan 0.000 0.454 472 I N -0.369 120.031 120.570 -0.282 0.000 2.264 472 I HA -0.250 3.920 4.170 0.000 0.000 0.248 472 I C 0.482 176.224 176.117 -0.625 0.000 1.111 472 I CA 0.866 61.845 61.300 -0.535 0.000 1.382 472 I CB -0.169 37.309 38.000 -0.870 0.000 1.060 472 I HN 0.065 nan 8.210 nan 0.000 0.418 473 Y N 0.000 120.270 120.300 -0.051 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.073 58.100 -0.044 0.000 1.940 473 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758