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 3e05_1_G DATA FIRST_RESID 214 DATA SEQUENCE YPVIGIDDDE FATAKKLITK QEVRAVTLSK LRLQDDLVMW DIGAGSASVS DATA SEQUENCE IEASNLMPNG RIFALERNPQ YLGFIRDNLK KFVARNVTLV EAFAPEGLDD DATA SEQUENCE LPDPDRVFIG GSGGMLEEII DAVDRRLKSE GVIVLNAVTL DTLTKAVEFL DATA SEQUENCE EDHGYMVEVA CVNVAKTKGL TEYKMFESHN PVYIITAWK 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 214 Y HA 0.000 nan 4.550 nan 0.000 0.201 214 Y C 0.000 175.926 175.900 0.043 0.000 1.272 214 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 214 Y CB 0.000 38.559 38.460 0.166 0.000 1.050 215 P HA 0.143 nan 4.420 nan 0.000 0.272 215 P C 0.724 178.073 177.300 0.082 0.000 1.240 215 P CA -0.467 62.693 63.100 0.100 0.000 0.791 215 P CB 1.584 33.329 31.700 0.075 0.000 0.978 216 V N 0.806 120.749 119.914 0.049 0.000 2.343 216 V HA -0.074 4.046 4.120 0.001 0.000 0.247 216 V C 1.151 177.251 176.094 0.010 0.000 1.051 216 V CA 1.798 64.116 62.300 0.030 0.000 1.036 216 V CB -0.557 31.277 31.823 0.018 0.000 0.654 216 V HN 0.565 nan 8.190 nan 0.000 0.451 217 I N -4.462 116.112 120.570 0.007 0.000 2.969 217 I HA 0.809 4.979 4.170 0.001 0.000 0.307 217 I C 0.442 176.563 176.117 0.007 0.000 1.149 217 I CA -0.391 60.904 61.300 -0.008 0.000 1.008 217 I CB 1.785 39.770 38.000 -0.024 0.000 1.232 217 I HN 0.293 nan 8.210 nan 0.000 0.435 218 G N 3.577 112.380 108.800 0.005 0.000 2.142 218 G HA2 -0.171 3.790 3.960 0.001 0.000 0.225 218 G HA3 -0.171 3.790 3.960 0.001 0.000 0.225 218 G C -0.138 174.792 174.900 0.049 0.000 1.015 218 G CA -0.083 45.031 45.100 0.023 0.000 0.716 218 G HN 0.705 nan 8.290 nan 0.000 0.508 219 I N 1.140 121.741 120.570 0.051 0.000 2.668 219 I HA 0.042 4.213 4.170 0.001 0.000 0.285 219 I C 0.956 177.143 176.117 0.117 0.000 1.168 219 I CA -0.235 61.091 61.300 0.042 0.000 1.424 219 I CB 0.417 38.319 38.000 -0.163 0.000 1.377 219 I HN 0.133 nan 8.210 nan 0.000 0.560 220 D N 6.149 126.604 120.400 0.091 0.000 2.533 220 D HA -0.107 4.533 4.640 0.001 0.000 0.236 220 D C 0.861 177.260 176.300 0.166 0.000 1.137 220 D CA 0.089 54.152 54.000 0.105 0.000 0.867 220 D CB 0.845 41.697 40.800 0.086 0.000 1.170 220 D HN 0.469 nan 8.370 nan 0.000 0.474 221 D N 2.232 122.727 120.400 0.158 0.000 2.158 221 D HA -0.223 4.417 4.640 0.001 0.000 0.197 221 D C 1.286 177.701 176.300 0.191 0.000 0.995 221 D CA 1.244 55.353 54.000 0.181 0.000 0.846 221 D CB -0.107 40.722 40.800 0.048 0.000 0.941 221 D HN 0.648 nan 8.370 nan 0.000 0.456 222 D N 0.276 120.741 120.400 0.108 0.000 2.378 222 D HA -0.113 4.527 4.640 0.001 0.000 0.227 222 D C 1.284 177.616 176.300 0.053 0.000 1.012 222 D CA 0.518 54.559 54.000 0.068 0.000 0.905 222 D CB -0.215 40.612 40.800 0.046 0.000 0.895 222 D HN 0.121 nan 8.370 nan 0.000 0.532 223 E N -0.600 119.625 120.200 0.042 0.000 2.442 223 E HA 0.072 4.423 4.350 0.001 0.000 0.195 223 E C -0.106 176.432 176.600 -0.104 0.000 1.030 223 E CA 0.008 56.369 56.400 -0.065 0.000 0.869 223 E CB 0.055 29.678 29.700 -0.128 0.000 0.857 223 E HN 0.358 nan 8.360 nan 0.000 0.505 224 F N 1.002 120.988 119.950 0.059 0.000 2.385 224 F HA 0.387 4.914 4.527 0.001 0.000 0.336 224 F C 0.786 176.541 175.800 -0.075 0.000 1.100 224 F CA -1.009 57.019 58.000 0.047 0.000 1.116 224 F CB 0.847 39.812 39.000 -0.058 0.000 1.166 224 F HN -0.235 nan 8.300 nan 0.000 0.511 225 A N 2.554 125.438 122.820 0.105 0.000 2.451 225 A HA 0.516 4.836 4.320 0.001 0.000 0.266 225 A C 0.176 177.411 177.584 -0.582 0.000 1.119 225 A CA 0.319 52.279 52.037 -0.127 0.000 0.786 225 A CB 0.033 19.089 19.000 0.093 0.000 1.061 225 A HN 0.770 nan 8.150 nan 0.000 0.503 226 T N 0.301 114.264 114.554 -0.985 0.000 2.739 226 T HA 0.673 5.023 4.350 0.001 0.000 0.303 226 T C -0.660 173.498 174.700 -0.903 0.000 1.389 226 T CA 0.325 61.757 62.100 -1.114 0.000 1.001 226 T CB 1.361 69.978 68.868 -0.419 0.000 1.436 226 T HN 1.634 nan 8.240 nan 0.000 0.500 227 A N 1.317 123.908 122.820 -0.382 0.000 2.346 227 A HA 0.819 5.140 4.320 0.001 0.000 0.313 227 A C -0.486 177.087 177.584 -0.018 0.000 1.140 227 A CA -0.761 51.274 52.037 -0.003 0.000 0.826 227 A CB 1.091 20.286 19.000 0.325 0.000 1.332 227 A HN 0.869 nan 8.150 nan 0.000 0.457 228 K N 0.710 121.131 120.400 0.035 0.000 2.484 228 K HA 0.089 4.409 4.320 0.001 0.000 0.280 228 K C -0.113 176.500 176.600 0.021 0.000 1.013 228 K CA 0.512 56.813 56.287 0.022 0.000 1.029 228 K CB 0.079 32.605 32.500 0.043 0.000 0.902 228 K HN 0.572 nan 8.250 nan 0.000 0.481 229 K N 1.544 121.940 120.400 -0.007 0.000 3.547 229 K HA -0.224 4.096 4.320 0.001 0.000 0.309 229 K C 0.718 177.299 176.600 -0.033 0.000 1.324 229 K CA 1.223 57.504 56.287 -0.010 0.000 0.988 229 K CB -1.436 31.078 32.500 0.022 0.000 1.261 229 K HN 0.657 nan 8.250 nan 0.000 0.444 230 L N 0.878 122.061 121.223 -0.067 0.000 2.221 230 L HA 0.300 4.640 4.340 0.001 0.000 0.202 230 L C 1.167 177.945 176.870 -0.155 0.000 1.074 230 L CA 0.747 55.510 54.840 -0.128 0.000 0.795 230 L CB 0.139 42.069 42.059 -0.215 0.000 0.960 230 L HN 0.296 nan 8.230 nan 0.000 0.458 231 I N 0.643 121.109 120.570 -0.174 0.000 2.752 231 I HA -0.063 4.107 4.170 0.001 0.000 0.287 231 I C -0.136 175.873 176.117 -0.180 0.000 1.188 231 I CA 0.102 61.273 61.300 -0.214 0.000 1.427 231 I CB 0.723 38.576 38.000 -0.246 0.000 1.365 231 I HN 0.150 nan 8.210 nan 0.000 0.585 232 T N 8.235 122.674 114.554 -0.192 0.000 2.743 232 T HA 0.120 4.470 4.350 0.001 0.000 0.290 232 T C 0.056 174.629 174.700 -0.212 0.000 0.908 232 T CA -0.437 61.569 62.100 -0.156 0.000 1.092 232 T CB -0.159 68.627 68.868 -0.137 0.000 0.882 232 T HN 0.451 nan 8.240 nan 0.000 0.531 233 K N 2.656 122.939 120.400 -0.196 0.000 2.319 233 K HA 0.003 4.324 4.320 0.001 0.000 0.265 233 K C 1.840 178.354 176.600 -0.143 0.000 1.000 233 K CA -0.290 55.872 56.287 -0.209 0.000 0.943 233 K CB 0.696 32.983 32.500 -0.355 0.000 0.950 233 K HN 0.705 nan 8.250 nan 0.000 0.485 234 Q N 1.277 121.025 119.800 -0.086 0.000 2.135 234 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 234 Q C 0.842 176.821 176.000 -0.035 0.000 0.981 234 Q CA 1.879 57.652 55.803 -0.050 0.000 0.856 234 Q CB -0.008 28.734 28.738 0.007 0.000 0.902 234 Q HN 0.549 nan 8.270 nan 0.000 0.425 235 E N 0.882 121.082 120.200 0.000 0.000 2.031 235 E HA -0.124 4.226 4.350 0.001 0.000 0.193 235 E C 2.158 178.747 176.600 -0.018 0.000 0.994 235 E CA 1.528 57.935 56.400 0.012 0.000 0.800 235 E CB -0.352 29.385 29.700 0.061 0.000 0.752 235 E HN 0.186 nan 8.360 nan 0.000 0.447 236 V N 0.904 120.801 119.914 -0.028 0.000 2.407 236 V HA -0.253 3.867 4.120 0.001 0.000 0.248 236 V C 2.420 178.464 176.094 -0.084 0.000 1.055 236 V CA 1.850 64.124 62.300 -0.044 0.000 1.049 236 V CB -0.423 31.376 31.823 -0.040 0.000 0.662 236 V HN 0.210 nan 8.190 nan 0.000 0.455 237 R N 0.038 120.468 120.500 -0.117 0.000 2.091 237 R HA -0.210 4.130 4.340 0.001 0.000 0.238 237 R C 2.309 178.519 176.300 -0.149 0.000 1.136 237 R CA 1.813 57.808 56.100 -0.175 0.000 0.959 237 R CB -0.432 29.751 30.300 -0.195 0.000 0.856 237 R HN 0.507 nan 8.270 nan 0.000 0.437 238 A N 0.143 122.905 122.820 -0.097 0.000 1.902 238 A HA -0.115 4.206 4.320 0.001 0.000 0.217 238 A C 2.261 179.802 177.584 -0.072 0.000 1.181 238 A CA 1.686 53.678 52.037 -0.075 0.000 0.623 238 A CB -0.536 18.437 19.000 -0.045 0.000 0.818 238 A HN 0.233 nan 8.150 nan 0.000 0.443 239 V N -0.265 119.613 119.914 -0.061 0.000 2.407 239 V HA -0.219 3.901 4.120 0.001 0.000 0.248 239 V C 2.687 178.743 176.094 -0.062 0.000 1.055 239 V CA 2.400 64.671 62.300 -0.048 0.000 1.049 239 V CB -1.410 30.395 31.823 -0.030 0.000 0.662 239 V HN 0.594 nan 8.190 nan 0.000 0.455 240 T N 0.730 115.225 114.554 -0.099 0.000 2.708 240 T HA -0.127 4.223 4.350 0.001 0.000 0.266 240 T C 1.911 176.512 174.700 -0.165 0.000 1.037 240 T CA 1.631 63.643 62.100 -0.146 0.000 1.146 240 T CB -0.339 68.352 68.868 -0.294 0.000 0.865 240 T HN 0.315 nan 8.240 nan 0.000 0.435 241 L N 0.779 121.898 121.223 -0.175 0.000 2.042 241 L HA -0.126 4.214 4.340 0.001 0.000 0.210 241 L C 2.879 179.696 176.870 -0.088 0.000 1.076 241 L CA 1.059 55.817 54.840 -0.136 0.000 0.749 241 L CB -0.696 41.290 42.059 -0.122 0.000 0.893 241 L HN 0.254 nan 8.230 nan 0.000 0.432 242 S N -0.378 115.277 115.700 -0.076 0.000 2.370 242 S HA -0.165 4.305 4.470 0.001 0.000 0.226 242 S C 2.052 176.615 174.600 -0.061 0.000 1.033 242 S CA 1.309 59.473 58.200 -0.060 0.000 1.011 242 S CB -0.016 63.154 63.200 -0.051 0.000 0.852 242 S HN 0.268 nan 8.310 nan 0.000 0.457 243 K N 0.888 121.257 120.400 -0.051 0.000 2.217 243 K HA 0.141 4.462 4.320 0.001 0.000 0.202 243 K C 1.882 178.462 176.600 -0.032 0.000 1.051 243 K CA 0.464 56.729 56.287 -0.037 0.000 0.952 243 K CB -0.519 31.986 32.500 0.007 0.000 0.736 243 K HN 0.417 nan 8.250 nan 0.000 0.453 244 L N 0.135 121.339 121.223 -0.033 0.000 2.362 244 L HA 0.004 4.344 4.340 0.001 0.000 0.219 244 L C 0.518 177.370 176.870 -0.030 0.000 1.134 244 L CA 0.209 55.040 54.840 -0.015 0.000 0.807 244 L CB -0.282 41.761 42.059 -0.026 0.000 0.927 244 L HN 0.184 nan 8.230 nan 0.000 0.447 245 R N 0.436 120.904 120.500 -0.054 0.000 3.267 245 R HA -0.164 4.177 4.340 0.001 0.000 0.254 245 R C -0.629 175.645 176.300 -0.043 0.000 0.993 245 R CA 0.051 56.112 56.100 -0.064 0.000 0.670 245 R CB -1.614 28.632 30.300 -0.091 0.000 1.125 245 R HN 0.244 nan 8.270 nan 0.000 0.434 246 L N 1.474 122.675 121.223 -0.037 0.000 2.397 246 L HA 0.242 4.583 4.340 0.001 0.000 0.271 246 L C 0.916 177.773 176.870 -0.023 0.000 1.148 246 L CA 0.175 55.000 54.840 -0.025 0.000 0.825 246 L CB 0.969 43.013 42.059 -0.025 0.000 1.117 246 L HN 0.343 nan 8.230 nan 0.000 0.456 247 Q N 0.665 120.457 119.800 -0.014 0.000 2.462 247 Q HA 0.375 4.715 4.340 0.001 0.000 0.285 247 Q C -1.523 174.475 176.000 -0.003 0.000 1.035 247 Q CA -1.018 54.778 55.803 -0.011 0.000 0.799 247 Q CB 2.101 30.831 28.738 -0.013 0.000 1.452 247 Q HN 0.385 nan 8.270 nan 0.000 0.404 248 D N 0.511 120.910 120.400 -0.002 0.000 2.362 248 D HA 0.013 4.654 4.640 0.001 0.000 0.238 248 D C -0.016 176.290 176.300 0.009 0.000 1.212 248 D CA 1.070 55.072 54.000 0.004 0.000 0.902 248 D CB 0.414 41.216 40.800 0.003 0.000 1.180 248 D HN 0.650 nan 8.370 nan 0.000 0.445 249 D N -0.698 119.710 120.400 0.014 0.000 3.028 249 D HA -0.210 4.430 4.640 0.001 0.000 0.207 249 D C 0.138 176.457 176.300 0.030 0.000 1.100 249 D CA 0.507 54.520 54.000 0.022 0.000 0.995 249 D CB -1.351 39.460 40.800 0.019 0.000 1.108 249 D HN 0.318 nan 8.370 nan 0.000 0.421 250 L N 0.529 121.769 121.223 0.029 0.000 2.439 250 L HA 0.400 4.740 4.340 0.001 0.000 0.261 250 L C 0.895 177.805 176.870 0.067 0.000 1.153 250 L CA -0.677 54.184 54.840 0.035 0.000 0.808 250 L CB 1.204 43.275 42.059 0.021 0.000 1.126 250 L HN -0.254 nan 8.230 nan 0.000 0.460 251 V N 2.986 122.948 119.914 0.080 0.000 2.370 251 V HA 0.339 4.459 4.120 0.001 0.000 0.279 251 V C 0.073 176.241 176.094 0.123 0.000 1.029 251 V CA -0.218 62.179 62.300 0.161 0.000 0.870 251 V CB 1.361 33.294 31.823 0.183 0.000 0.984 251 V HN 0.666 nan 8.190 nan 0.000 0.451 252 M N 5.265 124.993 119.600 0.213 0.000 2.456 252 M HA 0.550 5.030 4.480 0.001 0.000 0.324 252 M C -1.917 174.668 176.300 0.475 0.000 1.124 252 M CA -0.469 54.955 55.300 0.207 0.000 0.959 252 M CB 1.963 34.651 32.600 0.147 0.000 1.692 252 M HN 0.580 nan 8.290 nan 0.000 0.444 253 W N 2.749 124.158 121.300 0.182 0.000 2.478 253 W HA 0.377 5.037 4.660 0.001 0.000 0.318 253 W C -0.652 175.968 176.519 0.168 0.000 1.062 253 W CA -0.660 56.794 57.345 0.183 0.000 1.210 253 W CB 0.878 30.407 29.460 0.115 0.000 1.325 253 W HN 0.512 nan 8.180 nan 0.000 0.496 254 D N 3.463 124.086 120.400 0.371 0.000 2.460 254 D HA 0.342 4.983 4.640 0.001 0.000 0.232 254 D C -0.732 175.680 176.300 0.187 0.000 1.079 254 D CA -0.283 53.896 54.000 0.298 0.000 0.864 254 D CB 0.339 41.297 40.800 0.263 0.000 1.048 254 D HN 0.224 nan 8.370 nan 0.000 0.523 255 I N 2.634 123.282 120.570 0.129 0.000 2.325 255 I HA 0.358 4.528 4.170 0.001 0.000 0.291 255 I C 1.223 177.352 176.117 0.019 0.000 1.019 255 I CA -0.334 61.000 61.300 0.056 0.000 1.302 255 I CB 1.436 39.467 38.000 0.052 0.000 1.401 255 I HN 0.658 nan 8.210 nan 0.000 0.485 256 G N 4.679 113.511 108.800 0.053 0.000 2.368 256 G HA2 -0.203 3.757 3.960 0.001 0.000 0.290 256 G HA3 -0.203 3.757 3.960 0.001 0.000 0.290 256 G C 0.805 175.753 174.900 0.081 0.000 1.098 256 G CA 0.084 45.233 45.100 0.082 0.000 1.073 256 G HN 0.909 nan 8.290 nan 0.000 0.511 257 A N -0.405 122.472 122.820 0.095 0.000 2.015 257 A HA 0.443 4.764 4.320 0.001 0.000 0.219 257 A C 3.067 180.688 177.584 0.062 0.000 1.163 257 A CA 2.293 54.391 52.037 0.101 0.000 0.646 257 A CB -0.485 18.573 19.000 0.097 0.000 0.806 257 A HN 2.778 nan 8.150 nan 0.000 0.448 258 G N -1.244 107.589 108.800 0.054 0.000 2.889 258 G HA2 -0.355 3.606 3.960 0.001 0.000 0.308 258 G HA3 -0.355 3.606 3.960 0.001 0.000 0.308 258 G C 1.160 176.049 174.900 -0.018 0.000 1.248 258 G CA 0.779 45.816 45.100 -0.106 0.000 0.982 258 G HN 0.881 nan 8.290 nan 0.000 0.571 259 S N 1.568 117.237 115.700 -0.052 0.000 2.556 259 S HA 0.484 4.954 4.470 0.001 0.000 0.216 259 S C 1.606 176.216 174.600 0.017 0.000 0.970 259 S CA 1.462 59.673 58.200 0.018 0.000 0.912 259 S CB 0.258 63.381 63.200 -0.128 0.000 0.790 259 S HN 2.361 nan 8.310 nan 0.000 0.504 260 A N 1.491 124.305 122.820 -0.011 0.000 2.816 260 A HA -0.256 4.064 4.320 0.001 0.000 0.270 260 A C 1.810 179.330 177.584 -0.106 0.000 1.413 260 A CA 1.099 53.133 52.037 -0.007 0.000 0.866 260 A CB -2.667 16.371 19.000 0.063 0.000 1.032 260 A HN 0.861 nan 8.150 nan 0.000 0.642 261 S N -1.455 114.041 115.700 -0.341 0.000 2.400 261 S HA -0.123 4.348 4.470 0.001 0.000 0.232 261 S C 1.678 176.062 174.600 -0.360 0.000 1.025 261 S CA 1.621 59.423 58.200 -0.663 0.000 0.993 261 S CB -0.611 61.808 63.200 -1.302 0.000 0.808 261 S HN 1.073 nan 8.310 nan 0.000 0.478 262 V N 1.680 121.437 119.914 -0.261 0.000 2.323 262 V HA -0.093 4.027 4.120 0.001 0.000 0.244 262 V C 2.908 178.915 176.094 -0.145 0.000 1.041 262 V CA 1.935 64.085 62.300 -0.251 0.000 1.025 262 V CB -1.185 30.403 31.823 -0.392 0.000 0.656 262 V HN 0.534 nan 8.190 nan 0.000 0.451 263 S N -0.041 115.623 115.700 -0.060 0.000 2.370 263 S HA -0.143 4.327 4.470 0.001 0.000 0.226 263 S C 1.892 176.479 174.600 -0.023 0.000 1.033 263 S CA 1.725 59.919 58.200 -0.010 0.000 1.011 263 S CB -0.353 62.866 63.200 0.032 0.000 0.852 263 S HN 0.481 nan 8.310 nan 0.000 0.457 264 I N 1.342 121.895 120.570 -0.028 0.000 2.179 264 I HA -0.191 3.979 4.170 0.001 0.000 0.242 264 I C 2.500 178.590 176.117 -0.044 0.000 1.088 264 I CA 1.341 62.633 61.300 -0.015 0.000 1.357 264 I CB -0.288 37.717 38.000 0.009 0.000 1.051 264 I HN 0.313 nan 8.210 nan 0.000 0.409 265 E N 0.565 120.719 120.200 -0.075 0.000 2.208 265 E HA -0.128 4.222 4.350 0.001 0.000 0.193 265 E C 2.301 178.866 176.600 -0.059 0.000 0.988 265 E CA 0.948 57.305 56.400 -0.070 0.000 0.828 265 E CB -0.091 29.556 29.700 -0.089 0.000 0.763 265 E HN 0.498 nan 8.360 nan 0.000 0.478 266 A N 1.510 124.290 122.820 -0.066 0.000 1.972 266 A HA -0.199 4.122 4.320 0.001 0.000 0.219 266 A C 2.327 179.897 177.584 -0.024 0.000 1.169 266 A CA 1.777 53.785 52.037 -0.048 0.000 0.635 266 A CB -0.569 18.404 19.000 -0.045 0.000 0.810 266 A HN 0.325 nan 8.150 nan 0.000 0.446 267 S N 0.817 116.506 115.700 -0.018 0.000 2.368 267 S HA -0.217 4.253 4.470 0.001 0.000 0.225 267 S C 1.681 176.280 174.600 -0.001 0.000 1.030 267 S CA 1.515 59.710 58.200 -0.008 0.000 0.999 267 S CB -0.719 62.481 63.200 -0.001 0.000 0.844 267 S HN 0.551 nan 8.310 nan 0.000 0.459 268 N N 2.044 120.743 118.700 -0.001 0.000 2.223 268 N HA 0.057 4.798 4.740 0.001 0.000 0.185 268 N C 1.677 177.187 175.510 -0.000 0.000 1.016 268 N CA 1.295 54.348 53.050 0.006 0.000 0.863 268 N CB -0.606 37.886 38.487 0.007 0.000 0.983 268 N HN 0.481 nan 8.380 nan 0.000 0.429 269 L N -0.593 120.624 121.223 -0.010 0.000 2.270 269 L HA 0.131 4.472 4.340 0.001 0.000 0.210 269 L C 0.444 177.310 176.870 -0.008 0.000 1.104 269 L CA 0.670 55.502 54.840 -0.012 0.000 0.804 269 L CB -0.078 41.967 42.059 -0.023 0.000 0.937 269 L HN 0.061 nan 8.230 nan 0.000 0.450 270 M N -0.102 119.495 119.600 -0.005 0.000 2.236 270 M HA 0.247 4.728 4.480 0.001 0.000 0.228 270 M C -2.007 174.293 176.300 0.001 0.000 0.906 270 M CA -1.463 53.836 55.300 -0.001 0.000 0.761 270 M CB 1.423 34.025 32.600 0.002 0.000 1.439 270 M HN -0.256 nan 8.290 nan 0.000 0.394 271 P HA -0.083 nan 4.420 nan 0.000 0.218 271 P C 0.457 177.759 177.300 0.004 0.000 1.149 271 P CA 1.353 64.456 63.100 0.005 0.000 0.817 271 P CB 0.149 31.854 31.700 0.008 0.000 0.785 272 N N -0.899 117.805 118.700 0.006 0.000 2.268 272 N HA 0.094 4.834 4.740 0.001 0.000 0.204 272 N C 1.090 176.607 175.510 0.012 0.000 1.124 272 N CA 0.203 53.258 53.050 0.009 0.000 0.838 272 N CB 0.340 38.833 38.487 0.011 0.000 0.994 272 N HN 0.114 nan 8.380 nan 0.000 0.489 273 G N 0.664 109.470 108.800 0.009 0.000 2.563 273 G HA2 0.363 4.323 3.960 0.001 0.000 0.283 273 G HA3 0.363 4.323 3.960 0.001 0.000 0.283 273 G C -0.310 174.593 174.900 0.005 0.000 1.309 273 G CA -0.194 44.916 45.100 0.017 0.000 1.022 273 G HN 0.073 nan 8.290 nan 0.000 0.501 274 R N -0.839 119.674 120.500 0.022 0.000 2.473 274 R HA 0.485 4.826 4.340 0.001 0.000 0.303 274 R C -1.132 175.128 176.300 -0.067 0.000 1.002 274 R CA -0.548 55.532 56.100 -0.034 0.000 0.884 274 R CB 0.619 30.985 30.300 0.110 0.000 1.173 274 R HN 0.373 nan 8.270 nan 0.000 0.464 275 I N 4.901 125.330 120.570 -0.235 0.000 2.378 275 I HA 0.408 4.579 4.170 0.001 0.000 0.291 275 I C -0.727 175.186 176.117 -0.341 0.000 0.992 275 I CA -0.537 60.691 61.300 -0.119 0.000 1.154 275 I CB 1.285 39.266 38.000 -0.031 0.000 1.315 275 I HN 0.439 nan 8.210 nan 0.000 0.448 276 F N 5.260 125.303 119.950 0.155 0.000 2.375 276 F HA 0.608 5.135 4.527 0.001 0.000 0.361 276 F C 0.493 176.329 175.800 0.060 0.000 1.117 276 F CA -0.680 57.369 58.000 0.082 0.000 1.037 276 F CB 1.436 40.456 39.000 0.032 0.000 1.192 276 F HN 0.428 nan 8.300 nan 0.000 0.452 277 A N 5.077 127.982 122.820 0.141 0.000 2.260 277 A HA 0.677 4.997 4.320 0.001 0.000 0.312 277 A C -0.876 176.746 177.584 0.064 0.000 1.321 277 A CA -0.487 51.613 52.037 0.105 0.000 0.928 277 A CB 0.085 19.130 19.000 0.075 0.000 1.158 277 A HN 0.678 nan 8.150 nan 0.000 0.542 278 L N 2.322 123.569 121.223 0.041 0.000 2.275 278 L HA 0.680 5.021 4.340 0.001 0.000 0.288 278 L C 0.052 176.914 176.870 -0.013 0.000 1.046 278 L CA 0.295 55.122 54.840 -0.022 0.000 0.805 278 L CB 1.350 43.368 42.059 -0.068 0.000 1.193 278 L HN 0.816 nan 8.230 nan 0.000 0.426 279 E N 2.318 122.478 120.200 -0.066 0.000 2.375 279 E HA 0.426 4.776 4.350 0.001 0.000 0.280 279 E C -0.662 175.789 176.600 -0.247 0.000 0.972 279 E CA -0.438 55.922 56.400 -0.067 0.000 0.782 279 E CB 1.347 31.073 29.700 0.044 0.000 1.229 279 E HN 0.346 nan 8.360 nan 0.000 0.439 280 R N 2.295 122.536 120.500 -0.432 0.000 2.539 280 R HA 0.208 4.549 4.340 0.001 0.000 0.342 280 R C -0.205 175.898 176.300 -0.328 0.000 0.941 280 R CA -0.229 55.496 56.100 -0.624 0.000 1.146 280 R CB 0.474 29.971 30.300 -1.339 0.000 1.541 280 R HN 0.500 nan 8.270 nan 0.000 0.525 281 N N 2.290 120.910 118.700 -0.133 0.000 2.438 281 N HA 0.009 4.749 4.740 0.001 0.000 0.267 281 N C -1.985 173.401 175.510 -0.207 0.000 1.222 281 N CA -1.095 51.849 53.050 -0.176 0.000 0.930 281 N CB 1.651 39.831 38.487 -0.511 0.000 1.083 281 N HN -0.057 nan 8.380 nan 0.000 0.476 282 P HA -0.164 nan 4.420 nan 0.000 0.215 282 P C 1.237 178.418 177.300 -0.200 0.000 1.153 282 P CA 1.226 64.236 63.100 -0.151 0.000 0.853 282 P CB 0.252 31.882 31.700 -0.117 0.000 0.788 283 Q N -1.554 118.071 119.800 -0.292 0.000 2.084 283 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 283 Q C 1.783 177.446 176.000 -0.561 0.000 0.978 283 Q CA 1.464 57.013 55.803 -0.423 0.000 0.844 283 Q CB -0.344 28.162 28.738 -0.387 0.000 0.898 283 Q HN 0.203 nan 8.270 nan 0.000 0.426 284 Y N 0.343 120.406 120.300 -0.394 0.000 2.263 284 Y HA -0.117 4.434 4.550 0.000 0.000 0.292 284 Y C 2.110 177.957 175.900 -0.088 0.000 1.130 284 Y CA 0.493 58.478 58.100 -0.193 0.000 1.179 284 Y CB -0.725 37.746 38.460 0.019 0.000 0.998 284 Y HN 0.119 nan 8.280 nan 0.000 0.532 285 L N -0.574 120.674 121.223 0.041 0.000 2.079 285 L HA -0.179 4.161 4.340 0.001 0.000 0.210 285 L C 2.669 179.546 176.870 0.013 0.000 1.081 285 L CA 1.413 56.263 54.840 0.016 0.000 0.752 285 L CB -1.082 40.954 42.059 -0.039 0.000 0.896 285 L HN 0.275 nan 8.230 nan 0.000 0.433 286 G N -0.264 108.499 108.800 -0.062 0.000 2.421 286 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 286 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 286 G C 1.311 176.276 174.900 0.107 0.000 1.171 286 G CA 0.537 45.615 45.100 -0.037 0.000 0.775 286 G HN 0.154 nan 8.290 nan 0.000 0.543 287 F N 1.070 121.086 119.950 0.110 0.000 2.095 287 F HA 0.022 4.549 4.527 0.000 0.000 0.298 287 F C 2.699 178.564 175.800 0.108 0.000 1.104 287 F CA 0.156 58.222 58.000 0.109 0.000 1.232 287 F CB -0.899 38.167 39.000 0.110 0.000 0.987 287 F HN 0.082 nan 8.300 nan 0.000 0.475 288 I N -0.299 120.448 120.570 0.295 0.000 2.142 288 I HA -0.312 3.858 4.170 0.001 0.000 0.240 288 I C 2.622 178.833 176.117 0.156 0.000 1.078 288 I CA 1.332 62.751 61.300 0.199 0.000 1.343 288 I CB -0.487 37.599 38.000 0.142 0.000 1.046 288 I HN 0.057 nan 8.210 nan 0.000 0.405 289 R N 0.652 121.224 120.500 0.119 0.000 2.091 289 R HA -0.196 4.144 4.340 0.001 0.000 0.238 289 R C 1.963 178.318 176.300 0.091 0.000 1.136 289 R CA 1.770 57.921 56.100 0.084 0.000 0.959 289 R CB -0.513 29.820 30.300 0.056 0.000 0.856 289 R HN 0.471 nan 8.270 nan 0.000 0.437 290 D N 0.224 120.694 120.400 0.117 0.000 2.117 290 D HA -0.120 4.520 4.640 0.001 0.000 0.197 290 D C 1.530 177.885 176.300 0.092 0.000 0.987 290 D CA 1.046 55.106 54.000 0.100 0.000 0.829 290 D CB -0.149 40.733 40.800 0.137 0.000 0.961 290 D HN 0.209 nan 8.370 nan 0.000 0.460 291 N N 0.750 119.555 118.700 0.174 0.000 2.142 291 N HA -0.058 4.682 4.740 0.001 0.000 0.186 291 N C 2.210 177.878 175.510 0.263 0.000 1.023 291 N CA 0.339 53.549 53.050 0.267 0.000 0.852 291 N CB -0.427 38.303 38.487 0.405 0.000 0.998 291 N HN 0.252 nan 8.380 nan 0.000 0.424 292 L N 0.951 122.284 121.223 0.183 0.000 2.046 292 L HA -0.144 4.196 4.340 0.001 0.000 0.208 292 L C 2.431 179.354 176.870 0.087 0.000 1.077 292 L CA 1.167 56.091 54.840 0.140 0.000 0.747 292 L CB -0.344 41.771 42.059 0.093 0.000 0.896 292 L HN 0.145 nan 8.230 nan 0.000 0.432 293 K N 0.673 121.102 120.400 0.049 0.000 2.057 293 K HA -0.243 4.077 4.320 0.001 0.000 0.207 293 K C 2.226 178.796 176.600 -0.050 0.000 1.049 293 K CA 1.533 57.824 56.287 0.006 0.000 0.931 293 K CB 0.011 32.513 32.500 0.004 0.000 0.714 293 K HN 0.084 nan 8.250 nan 0.000 0.440 294 K N -0.768 119.553 120.400 -0.130 0.000 2.097 294 K HA -0.099 4.221 4.320 0.001 0.000 0.205 294 K C 1.107 177.410 176.600 -0.495 0.000 1.050 294 K CA 1.327 57.386 56.287 -0.382 0.000 0.938 294 K CB 0.037 32.151 32.500 -0.643 0.000 0.718 294 K HN 0.097 nan 8.250 nan 0.000 0.442 295 F N 0.460 120.369 119.950 -0.070 0.000 2.695 295 F HA 0.175 4.702 4.527 0.001 0.000 0.303 295 F C -0.130 175.674 175.800 0.007 0.000 1.091 295 F CA -0.281 57.677 58.000 -0.069 0.000 1.300 295 F CB 0.748 39.661 39.000 -0.145 0.000 1.071 295 F HN -0.303 nan 8.300 nan 0.000 0.578 296 V N 1.016 121.006 119.914 0.127 0.000 5.998 296 V HA -0.253 3.867 4.120 0.001 0.000 0.253 296 V C 0.190 176.340 176.094 0.093 0.000 0.630 296 V CA 0.403 62.757 62.300 0.089 0.000 0.750 296 V CB -2.321 29.545 31.823 0.071 0.000 0.744 296 V HN 0.379 nan 8.190 nan 0.000 0.481 297 A N 3.378 126.249 122.820 0.085 0.000 3.047 297 A HA 0.643 4.963 4.320 0.001 0.000 0.337 297 A C 0.981 178.580 177.584 0.026 0.000 1.143 297 A CA 0.025 52.099 52.037 0.061 0.000 0.905 297 A CB 0.397 19.443 19.000 0.077 0.000 1.088 297 A HN 0.669 nan 8.150 nan 0.000 0.488 298 R N 1.289 121.799 120.500 0.017 0.000 2.189 298 R HA -0.082 4.259 4.340 0.001 0.000 0.218 298 R C 1.427 177.711 176.300 -0.025 0.000 1.074 298 R CA 1.670 57.771 56.100 0.001 0.000 0.991 298 R CB 0.069 30.373 30.300 0.007 0.000 0.883 298 R HN 0.746 nan 8.270 nan 0.000 0.457 299 N N -0.372 118.308 118.700 -0.033 0.000 2.370 299 N HA -0.020 4.720 4.740 0.001 0.000 0.198 299 N C -0.721 174.710 175.510 -0.131 0.000 1.156 299 N CA 0.108 53.115 53.050 -0.073 0.000 0.839 299 N CB 0.401 38.857 38.487 -0.051 0.000 0.989 299 N HN -0.080 nan 8.380 nan 0.000 0.468 300 V N 1.262 121.116 119.914 -0.100 0.000 2.350 300 V HA 0.238 4.358 4.120 0.001 0.000 0.276 300 V C 0.080 176.092 176.094 -0.137 0.000 1.028 300 V CA -0.521 61.706 62.300 -0.122 0.000 0.860 300 V CB 1.083 32.883 31.823 -0.038 0.000 0.990 300 V HN 0.097 nan 8.190 nan 0.000 0.453 301 T N 6.567 120.973 114.554 -0.247 0.000 2.733 301 T HA 0.406 4.756 4.350 0.001 0.000 0.294 301 T C -0.272 174.414 174.700 -0.022 0.000 0.956 301 T CA -0.247 61.770 62.100 -0.138 0.000 0.987 301 T CB 0.996 69.759 68.868 -0.175 0.000 0.920 301 T HN 0.420 nan 8.240 nan 0.000 0.470 302 L N 6.198 127.427 121.223 0.011 0.000 2.361 302 L HA 0.420 4.761 4.340 0.001 0.000 0.278 302 L C -0.665 176.225 176.870 0.033 0.000 1.113 302 L CA 0.043 54.899 54.840 0.028 0.000 0.849 302 L CB 0.262 42.335 42.059 0.023 0.000 1.155 302 L HN 0.401 nan 8.230 nan 0.000 0.452 303 V N 5.456 125.388 119.914 0.030 0.000 2.384 303 V HA 0.306 4.426 4.120 0.001 0.000 0.287 303 V C 0.215 176.270 176.094 -0.066 0.000 1.020 303 V CA -0.711 61.587 62.300 -0.004 0.000 0.850 303 V CB 1.338 33.158 31.823 -0.004 0.000 0.987 303 V HN 0.728 nan 8.190 nan 0.000 0.436 304 E N 3.659 123.808 120.200 -0.085 0.000 1.893 304 E HA 0.584 4.934 4.350 0.001 0.000 0.269 304 E C -0.222 176.260 176.600 -0.197 0.000 1.129 304 E CA -0.035 56.279 56.400 -0.142 0.000 0.904 304 E CB 0.548 30.180 29.700 -0.112 0.000 1.077 304 E HN 0.886 nan 8.360 nan 0.000 0.407 305 A N 3.655 126.306 122.820 -0.282 0.000 2.608 305 A HA 0.517 4.838 4.320 0.001 0.000 0.292 305 A C -1.755 175.607 177.584 -0.371 0.000 1.066 305 A CA -0.757 51.114 52.037 -0.277 0.000 0.676 305 A CB 0.825 19.730 19.000 -0.158 0.000 1.277 305 A HN 0.402 nan 8.150 nan 0.000 0.413 306 F N 1.602 121.525 119.950 -0.045 0.000 2.332 306 F HA 0.600 5.127 4.527 0.001 0.000 0.368 306 F C 1.035 176.804 175.800 -0.051 0.000 1.110 306 F CA -0.295 57.682 58.000 -0.039 0.000 1.087 306 F CB 1.421 40.402 39.000 -0.032 0.000 1.235 306 F HN 0.813 nan 8.300 nan 0.000 0.470 307 A N 5.956 128.847 122.820 0.118 0.000 2.520 307 A HA 0.235 4.555 4.320 0.001 0.000 0.235 307 A C -1.313 176.300 177.584 0.048 0.000 1.065 307 A CA -0.759 51.298 52.037 0.035 0.000 0.764 307 A CB -0.138 18.867 19.000 0.009 0.000 1.002 307 A HN 0.583 nan 8.150 nan 0.000 0.502 308 P HA -0.027 nan 4.420 nan 0.000 0.236 308 P C 0.224 177.505 177.300 -0.031 0.000 1.177 308 P CA 0.499 63.594 63.100 -0.009 0.000 0.773 308 P CB -0.106 31.593 31.700 -0.002 0.000 0.878 309 E N 0.066 120.259 120.200 -0.012 0.000 2.373 309 E HA 0.328 4.679 4.350 0.001 0.000 0.267 309 E C 0.692 177.254 176.600 -0.063 0.000 1.032 309 E CA 0.040 56.424 56.400 -0.027 0.000 0.889 309 E CB 0.057 29.756 29.700 -0.001 0.000 0.984 309 E HN 0.105 nan 8.360 nan 0.000 0.425 310 G N 2.682 111.424 108.800 -0.096 0.000 2.234 310 G HA2 -0.305 3.655 3.960 0.001 0.000 0.235 310 G HA3 -0.305 3.655 3.960 0.001 0.000 0.235 310 G C 0.752 175.501 174.900 -0.252 0.000 0.997 310 G CA 0.262 45.273 45.100 -0.148 0.000 0.623 310 G HN 0.499 nan 8.290 nan 0.000 0.514 311 L N 0.792 121.849 121.223 -0.277 0.000 2.179 311 L HA 0.098 4.438 4.340 0.001 0.000 0.208 311 L C 2.264 178.970 176.870 -0.273 0.000 1.096 311 L CA 1.299 55.865 54.840 -0.457 0.000 0.779 311 L CB -0.399 41.438 42.059 -0.370 0.000 0.922 311 L HN 0.090 nan 8.230 nan 0.000 0.443 312 D N 0.216 120.535 120.400 -0.136 0.000 2.265 312 D HA -0.176 4.464 4.640 0.001 0.000 0.208 312 D C 1.234 177.484 176.300 -0.083 0.000 0.977 312 D CA 1.124 55.084 54.000 -0.067 0.000 0.871 312 D CB -0.128 40.647 40.800 -0.043 0.000 0.925 312 D HN 0.303 nan 8.370 nan 0.000 0.485 313 D N -0.307 120.010 120.400 -0.138 0.000 2.339 313 D HA 0.109 4.749 4.640 0.001 0.000 0.217 313 D C 0.541 176.719 176.300 -0.203 0.000 1.050 313 D CA 0.058 53.977 54.000 -0.134 0.000 0.856 313 D CB 0.453 41.182 40.800 -0.118 0.000 0.922 313 D HN 0.209 nan 8.370 nan 0.000 0.518 314 L N 1.644 122.697 121.223 -0.284 0.000 2.360 314 L HA 0.406 4.746 4.340 0.001 0.000 0.271 314 L C -1.992 174.807 176.870 -0.119 0.000 1.057 314 L CA -1.962 52.625 54.840 -0.423 0.000 0.803 314 L CB 0.907 42.528 42.059 -0.731 0.000 1.207 314 L HN -0.215 nan 8.230 nan 0.000 0.445 315 P HA 0.071 nan 4.420 nan 0.000 0.274 315 P C -1.159 176.254 177.300 0.189 0.000 1.237 315 P CA -0.528 62.593 63.100 0.036 0.000 0.793 315 P CB 0.465 32.183 31.700 0.029 0.000 0.977 316 D N 2.340 122.793 120.400 0.088 0.000 2.533 316 D HA 0.071 4.711 4.640 0.001 0.000 0.236 316 D C -1.863 174.334 176.300 -0.171 0.000 1.137 316 D CA -0.313 53.669 54.000 -0.030 0.000 0.867 316 D CB -0.506 40.274 40.800 -0.033 0.000 1.170 316 D HN 0.295 nan 8.370 nan 0.000 0.474 317 P HA 0.224 nan 4.420 nan 0.000 0.290 317 P C -0.135 176.976 177.300 -0.314 0.000 1.275 317 P CA -0.474 62.263 63.100 -0.605 0.000 0.841 317 P CB 1.642 32.480 31.700 -1.435 0.000 1.042 318 D N 1.300 121.599 120.400 -0.168 0.000 2.216 318 D HA 0.027 4.667 4.640 0.001 0.000 0.208 318 D C 0.367 176.620 176.300 -0.077 0.000 0.960 318 D CA 1.137 55.085 54.000 -0.087 0.000 0.861 318 D CB 0.467 41.247 40.800 -0.032 0.000 0.985 318 D HN 0.260 nan 8.370 nan 0.000 0.493 319 R N 0.421 120.869 120.500 -0.086 0.000 2.628 319 R HA 0.540 4.880 4.340 0.001 0.000 0.288 319 R C -0.940 175.347 176.300 -0.022 0.000 0.980 319 R CA -0.770 55.316 56.100 -0.023 0.000 0.891 319 R CB 2.452 32.767 30.300 0.026 0.000 1.188 319 R HN -0.226 nan 8.270 nan 0.000 0.450 320 V N 3.829 123.763 119.914 0.033 0.000 2.525 320 V HA 0.410 4.531 4.120 0.001 0.000 0.299 320 V C -0.941 175.279 176.094 0.210 0.000 1.034 320 V CA -0.889 61.482 62.300 0.118 0.000 0.863 320 V CB 1.827 33.679 31.823 0.048 0.000 0.999 320 V HN 0.607 nan 8.190 nan 0.000 0.423 321 F N 6.431 126.443 119.950 0.102 0.000 2.415 321 F HA 0.686 5.213 4.527 0.001 0.000 0.348 321 F C -0.203 175.652 175.800 0.092 0.000 1.119 321 F CA -1.048 56.998 58.000 0.077 0.000 1.069 321 F CB 1.082 40.116 39.000 0.056 0.000 1.124 321 F HN 0.374 nan 8.300 nan 0.000 0.472 322 I N 6.464 126.664 120.570 -0.616 0.000 2.330 322 I HA 0.293 4.463 4.170 0.001 0.000 0.286 322 I C 0.922 176.453 176.117 -0.976 0.000 1.025 322 I CA -0.154 60.819 61.300 -0.544 0.000 1.197 322 I CB 1.318 39.187 38.000 -0.218 0.000 1.358 322 I HN 0.877 nan 8.210 nan 0.000 0.467 323 G N 4.169 112.470 108.800 -0.832 0.000 2.762 323 G HA2 0.378 4.338 3.960 0.001 0.000 0.209 323 G HA3 0.378 4.338 3.960 0.001 0.000 0.209 323 G C 0.562 175.359 174.900 -0.172 0.000 1.134 323 G CA 0.123 44.893 45.100 -0.549 0.000 0.781 323 G HN 0.684 nan 8.290 nan 0.000 0.528 324 G N -0.627 108.105 108.800 -0.113 0.000 2.734 324 G HA2 0.419 4.380 3.960 0.001 0.000 0.293 324 G HA3 0.419 4.380 3.960 0.001 0.000 0.293 324 G C -0.077 174.826 174.900 0.006 0.000 1.422 324 G CA 0.057 45.152 45.100 -0.009 0.000 1.177 324 G HN -0.051 nan 8.290 nan 0.000 0.565 325 S N 0.680 116.388 115.700 0.013 0.000 2.492 325 S HA 0.275 4.745 4.470 0.001 0.000 0.218 325 S C 1.813 176.437 174.600 0.039 0.000 1.016 325 S CA 0.748 58.962 58.200 0.024 0.000 0.916 325 S CB 0.053 63.265 63.200 0.019 0.000 0.791 325 S HN 2.099 nan 8.310 nan 0.000 0.513 326 G N 1.345 110.170 108.800 0.041 0.000 2.386 326 G HA2 -0.064 3.896 3.960 0.001 0.000 0.295 326 G HA3 -0.064 3.896 3.960 0.001 0.000 0.295 326 G C 1.004 175.884 174.900 -0.033 0.000 0.979 326 G CA 0.239 45.345 45.100 0.010 0.000 1.193 326 G HN 1.185 nan 8.290 nan 0.000 0.508 327 G N -0.823 107.970 108.800 -0.012 0.000 2.189 327 G HA2 -0.251 3.709 3.960 0.001 0.000 0.267 327 G HA3 -0.251 3.709 3.960 0.001 0.000 0.267 327 G C 0.888 175.782 174.900 -0.009 0.000 0.975 327 G CA 1.227 46.318 45.100 -0.016 0.000 0.644 327 G HN 1.074 nan 8.290 nan 0.000 0.537 328 M N 0.069 119.667 119.600 -0.003 0.000 2.673 328 M HA 0.426 4.906 4.480 0.001 0.000 0.334 328 M C 1.787 178.094 176.300 0.012 0.000 1.211 328 M CA -0.491 54.807 55.300 -0.003 0.000 0.962 328 M CB -0.194 32.401 32.600 -0.008 0.000 1.343 328 M HN 0.215 nan 8.290 nan 0.000 0.511 329 L N 1.661 122.910 121.223 0.044 0.000 1.971 329 L HA -0.189 4.151 4.340 0.001 0.000 0.215 329 L C 2.240 179.147 176.870 0.063 0.000 1.072 329 L CA 2.318 57.209 54.840 0.086 0.000 0.758 329 L CB -0.501 41.653 42.059 0.158 0.000 0.889 329 L HN 0.468 nan 8.230 nan 0.000 0.433 330 E N -0.939 119.245 120.200 -0.027 0.000 2.085 330 E HA -0.277 4.073 4.350 0.001 0.000 0.194 330 E C 1.953 178.409 176.600 -0.240 0.000 0.994 330 E CA 1.577 57.723 56.400 -0.422 0.000 0.801 330 E CB 0.002 29.249 29.700 -0.755 0.000 0.743 330 E HN 0.610 nan 8.360 nan 0.000 0.453 331 E N 0.415 120.537 120.200 -0.130 0.000 2.106 331 E HA -0.129 4.221 4.350 0.001 0.000 0.192 331 E C 2.000 178.576 176.600 -0.039 0.000 0.984 331 E CA 0.915 57.270 56.400 -0.076 0.000 0.806 331 E CB -0.075 29.595 29.700 -0.050 0.000 0.750 331 E HN 0.352 nan 8.360 nan 0.000 0.458 332 I N 0.454 121.013 120.570 -0.018 0.000 2.142 332 I HA -0.260 3.911 4.170 0.001 0.000 0.240 332 I C 2.148 178.270 176.117 0.008 0.000 1.078 332 I CA 1.079 62.387 61.300 0.014 0.000 1.343 332 I CB -0.223 37.793 38.000 0.027 0.000 1.046 332 I HN 0.095 nan 8.210 nan 0.000 0.405 333 I N 0.495 121.058 120.570 -0.012 0.000 2.208 333 I HA -0.331 3.839 4.170 0.001 0.000 0.245 333 I C 2.247 178.268 176.117 -0.159 0.000 1.097 333 I CA 1.532 62.802 61.300 -0.050 0.000 1.363 333 I CB -0.466 37.557 38.000 0.039 0.000 1.051 333 I HN 0.286 nan 8.210 nan 0.000 0.413 334 D N 0.965 121.284 120.400 -0.134 0.000 2.097 334 D HA -0.168 4.473 4.640 0.001 0.000 0.195 334 D C 2.181 178.422 176.300 -0.098 0.000 0.989 334 D CA 1.680 55.582 54.000 -0.164 0.000 0.827 334 D CB 0.021 40.808 40.800 -0.021 0.000 0.966 334 D HN 0.294 nan 8.370 nan 0.000 0.456 335 A N -0.139 122.666 122.820 -0.025 0.000 1.933 335 A HA -0.111 4.210 4.320 0.001 0.000 0.218 335 A C 2.561 180.195 177.584 0.085 0.000 1.175 335 A CA 1.530 53.588 52.037 0.036 0.000 0.628 335 A CB -0.755 18.277 19.000 0.054 0.000 0.814 335 A HN 0.210 nan 8.150 nan 0.000 0.444 336 V N 0.510 120.471 119.914 0.078 0.000 2.343 336 V HA -0.255 3.865 4.120 0.001 0.000 0.247 336 V C 2.335 178.421 176.094 -0.014 0.000 1.051 336 V CA 2.453 64.804 62.300 0.085 0.000 1.036 336 V CB -0.790 31.070 31.823 0.063 0.000 0.654 336 V HN 0.743 nan 8.190 nan 0.000 0.451 337 D N 0.105 120.465 120.400 -0.065 0.000 2.149 337 D HA -0.208 4.432 4.640 0.001 0.000 0.198 337 D C 2.290 178.589 176.300 -0.002 0.000 0.990 337 D CA 1.405 55.388 54.000 -0.029 0.000 0.839 337 D CB -0.107 40.539 40.800 -0.257 0.000 0.948 337 D HN 0.338 nan 8.370 nan 0.000 0.460 338 R N -0.957 119.537 120.500 -0.011 0.000 2.235 338 R HA 0.143 4.483 4.340 0.001 0.000 0.213 338 R C 1.681 177.991 176.300 0.015 0.000 1.059 338 R CA 0.546 56.653 56.100 0.012 0.000 0.997 338 R CB 0.232 30.546 30.300 0.023 0.000 0.884 338 R HN 0.105 nan 8.270 nan 0.000 0.462 339 R N -0.296 120.208 120.500 0.006 0.000 2.316 339 R HA 0.147 4.488 4.340 0.001 0.000 0.201 339 R C 0.232 176.462 176.300 -0.116 0.000 0.888 339 R CA -0.287 55.800 56.100 -0.021 0.000 1.041 339 R CB -0.189 30.144 30.300 0.056 0.000 1.115 339 R HN 0.041 nan 8.270 nan 0.000 0.559 340 L N 2.897 124.050 121.223 -0.117 0.000 2.499 340 L HA 0.024 4.364 4.340 0.001 0.000 0.273 340 L C 0.382 177.209 176.870 -0.071 0.000 1.195 340 L CA 0.627 55.388 54.840 -0.132 0.000 0.882 340 L CB 0.393 42.436 42.059 -0.027 0.000 1.133 340 L HN -0.133 nan 8.230 nan 0.000 0.483 341 K N 2.766 123.113 120.400 -0.089 0.000 2.180 341 K HA 0.112 4.432 4.320 0.001 0.000 0.251 341 K C 0.175 176.768 176.600 -0.013 0.000 1.014 341 K CA -0.395 55.864 56.287 -0.046 0.000 0.913 341 K CB 0.898 33.367 32.500 -0.051 0.000 1.008 341 K HN 0.719 nan 8.250 nan 0.000 0.490 342 S N 1.190 116.887 115.700 -0.005 0.000 2.552 342 S HA -0.057 4.414 4.470 0.001 0.000 0.289 342 S C -0.055 174.557 174.600 0.021 0.000 1.304 342 S CA 0.541 58.746 58.200 0.008 0.000 1.063 342 S CB -0.145 63.057 63.200 0.004 0.000 0.848 342 S HN 0.622 nan 8.310 nan 0.000 0.499 343 E N 0.348 120.574 120.200 0.044 0.000 2.971 343 E HA -0.179 4.171 4.350 0.001 0.000 0.278 343 E C 0.464 177.106 176.600 0.070 0.000 1.009 343 E CA 0.460 56.897 56.400 0.062 0.000 0.862 343 E CB -2.087 27.633 29.700 0.034 0.000 1.436 343 E HN 0.757 nan 8.360 nan 0.000 0.434 344 G N 0.143 108.993 108.800 0.082 0.000 2.539 344 G HA2 0.453 4.413 3.960 0.001 0.000 0.258 344 G HA3 0.453 4.413 3.960 0.001 0.000 0.258 344 G C -0.120 174.871 174.900 0.151 0.000 1.202 344 G CA -0.273 44.872 45.100 0.076 0.000 0.851 344 G HN 0.059 nan 8.290 nan 0.000 0.556 345 V N 1.620 121.600 119.914 0.110 0.000 2.638 345 V HA 0.387 4.508 4.120 0.001 0.000 0.306 345 V C -0.175 175.982 176.094 0.106 0.000 1.052 345 V CA -0.539 61.854 62.300 0.154 0.000 0.885 345 V CB 1.689 33.570 31.823 0.096 0.000 0.999 345 V HN 0.614 nan 8.190 nan 0.000 0.424 346 I N 4.491 125.124 120.570 0.105 0.000 2.359 346 I HA 0.588 4.758 4.170 0.001 0.000 0.294 346 I C -0.640 175.541 176.117 0.106 0.000 0.987 346 I CA -0.759 60.567 61.300 0.043 0.000 1.225 346 I CB 1.884 39.817 38.000 -0.112 0.000 1.366 346 I HN 0.269 nan 8.210 nan 0.000 0.466 347 V N 7.177 127.188 119.914 0.161 0.000 2.604 347 V HA 0.512 4.633 4.120 0.001 0.000 0.305 347 V C -0.519 175.704 176.094 0.215 0.000 1.043 347 V CA -0.651 61.788 62.300 0.233 0.000 0.888 347 V CB 2.373 34.373 31.823 0.295 0.000 0.995 347 V HN 0.510 nan 8.190 nan 0.000 0.429 348 L N 3.939 125.245 121.223 0.139 0.000 2.408 348 L HA 0.693 5.033 4.340 0.001 0.000 0.268 348 L C -0.910 176.031 176.870 0.118 0.000 0.986 348 L CA -0.397 54.443 54.840 0.001 0.000 0.820 348 L CB 2.261 44.304 42.059 -0.026 0.000 1.303 348 L HN 0.581 nan 8.230 nan 0.000 0.411 349 N N 3.657 122.413 118.700 0.093 0.000 2.425 349 N HA 0.695 5.435 4.740 0.001 0.000 0.268 349 N C -0.961 174.604 175.510 0.092 0.000 0.991 349 N CA -0.264 52.886 53.050 0.165 0.000 0.931 349 N CB 1.984 40.633 38.487 0.269 0.000 1.130 349 N HN 0.665 nan 8.380 nan 0.000 0.493 350 A N 0.998 123.899 122.820 0.134 0.000 2.355 350 A HA 0.557 4.877 4.320 0.001 0.000 0.317 350 A C 0.739 178.437 177.584 0.190 0.000 1.094 350 A CA -0.699 51.406 52.037 0.113 0.000 0.764 350 A CB 0.824 19.865 19.000 0.069 0.000 1.230 350 A HN 0.499 nan 8.150 nan 0.000 0.448 351 V N -0.307 119.686 119.914 0.131 0.000 3.548 351 V HA 0.273 4.393 4.120 0.001 0.000 0.279 351 V C 0.601 176.764 176.094 0.114 0.000 1.446 351 V CA 1.080 63.475 62.300 0.158 0.000 1.023 351 V CB -0.474 31.409 31.823 0.101 0.000 0.820 351 V HN 1.023 nan 8.190 nan 0.000 0.438 352 T N -2.027 112.556 114.554 0.048 0.000 2.925 352 T HA 0.575 4.926 4.350 0.001 0.000 0.285 352 T C 0.660 175.318 174.700 -0.069 0.000 1.021 352 T CA -0.120 61.982 62.100 0.004 0.000 1.042 352 T CB 2.323 71.192 68.868 0.002 0.000 1.037 352 T HN 0.091 nan 8.240 nan 0.000 0.481 353 L N 1.327 122.498 121.223 -0.086 0.000 2.083 353 L HA 0.048 4.388 4.340 0.001 0.000 0.209 353 L C 2.061 178.853 176.870 -0.130 0.000 1.083 353 L CA 2.101 56.853 54.840 -0.146 0.000 0.752 353 L CB -1.168 40.829 42.059 -0.103 0.000 0.899 353 L HN 0.978 nan 8.230 nan 0.000 0.433 354 D N -1.570 118.781 120.400 -0.083 0.000 2.104 354 D HA -0.199 4.441 4.640 0.001 0.000 0.194 354 D C 1.906 178.155 176.300 -0.085 0.000 0.994 354 D CA 1.929 55.886 54.000 -0.073 0.000 0.830 354 D CB -0.017 40.761 40.800 -0.037 0.000 0.959 354 D HN 0.365 nan 8.370 nan 0.000 0.452 355 T N 0.187 114.701 114.554 -0.067 0.000 2.777 355 T HA -0.110 4.240 4.350 0.001 0.000 0.266 355 T C 1.780 176.421 174.700 -0.098 0.000 1.040 355 T CA 0.973 63.039 62.100 -0.056 0.000 1.141 355 T CB -0.420 68.435 68.868 -0.021 0.000 0.868 355 T HN 0.106 nan 8.240 nan 0.000 0.444 356 L N 1.328 122.466 121.223 -0.141 0.000 1.990 356 L HA -0.145 4.196 4.340 0.001 0.000 0.213 356 L C 2.473 179.228 176.870 -0.191 0.000 1.072 356 L CA 2.029 56.751 54.840 -0.197 0.000 0.755 356 L CB -1.430 40.395 42.059 -0.390 0.000 0.889 356 L HN 0.181 nan 8.230 nan 0.000 0.432 357 T N -0.051 114.383 114.554 -0.200 0.000 2.607 357 T HA -0.191 4.159 4.350 0.001 0.000 0.267 357 T C 1.916 176.443 174.700 -0.290 0.000 1.049 357 T CA 1.806 63.783 62.100 -0.206 0.000 1.162 357 T CB -0.179 68.584 68.868 -0.175 0.000 0.863 357 T HN 0.242 nan 8.240 nan 0.000 0.424 358 K N 1.117 121.313 120.400 -0.342 0.000 2.062 358 K HA 0.181 4.501 4.320 0.001 0.000 0.205 358 K C 2.627 178.808 176.600 -0.698 0.000 1.051 358 K CA 1.133 57.013 56.287 -0.677 0.000 0.941 358 K CB -0.811 31.427 32.500 -0.437 0.000 0.719 358 K HN 0.353 nan 8.250 nan 0.000 0.440 359 A N 1.312 123.974 122.820 -0.262 0.000 1.865 359 A HA -0.145 4.175 4.320 0.001 0.000 0.217 359 A C 2.539 180.062 177.584 -0.100 0.000 1.191 359 A CA 1.865 53.849 52.037 -0.089 0.000 0.623 359 A CB -0.854 18.124 19.000 -0.036 0.000 0.826 359 A HN 0.048 nan 8.150 nan 0.000 0.444 360 V N 0.116 119.950 119.914 -0.133 0.000 2.255 360 V HA -0.312 3.808 4.120 0.001 0.000 0.247 360 V C 2.570 178.602 176.094 -0.104 0.000 1.051 360 V CA 2.477 64.719 62.300 -0.095 0.000 1.018 360 V CB -0.786 30.981 31.823 -0.095 0.000 0.641 360 V HN 0.786 nan 8.190 nan 0.000 0.445 361 E N -0.185 119.886 120.200 -0.215 0.000 2.033 361 E HA -0.251 4.099 4.350 0.001 0.000 0.199 361 E C 2.154 178.725 176.600 -0.049 0.000 1.011 361 E CA 2.015 58.292 56.400 -0.205 0.000 0.815 361 E CB -0.187 29.285 29.700 -0.379 0.000 0.755 361 E HN 0.541 nan 8.360 nan 0.000 0.451 362 F N 0.732 120.691 119.950 0.015 0.000 2.171 362 F HA -0.094 4.433 4.527 0.001 0.000 0.300 362 F C 2.295 178.189 175.800 0.157 0.000 1.090 362 F CA 0.712 58.749 58.000 0.062 0.000 1.293 362 F CB -0.761 38.294 39.000 0.092 0.000 1.013 362 F HN 0.079 nan 8.300 nan 0.000 0.486 363 L N -0.355 121.019 121.223 0.252 0.000 2.093 363 L HA -0.164 4.176 4.340 0.001 0.000 0.208 363 L C 2.285 179.313 176.870 0.263 0.000 1.085 363 L CA 1.348 56.304 54.840 0.193 0.000 0.755 363 L CB -0.588 41.474 42.059 0.004 0.000 0.904 363 L HN 0.135 nan 8.230 nan 0.000 0.435 364 E N -0.235 120.046 120.200 0.134 0.000 2.152 364 E HA -0.185 4.166 4.350 0.001 0.000 0.192 364 E C 1.599 178.240 176.600 0.068 0.000 0.983 364 E CA 0.759 57.209 56.400 0.082 0.000 0.818 364 E CB 0.013 29.721 29.700 0.014 0.000 0.758 364 E HN 0.415 nan 8.360 nan 0.000 0.467 365 D N 0.512 120.946 120.400 0.056 0.000 2.133 365 D HA -0.151 4.489 4.640 0.001 0.000 0.195 365 D C 1.252 177.488 176.300 -0.107 0.000 0.997 365 D CA 1.303 55.272 54.000 -0.053 0.000 0.840 365 D CB -0.258 40.478 40.800 -0.107 0.000 0.947 365 D HN 0.350 nan 8.370 nan 0.000 0.452 366 H N -1.363 117.802 119.070 0.159 0.000 2.543 366 H HA 0.331 4.887 4.556 0.001 0.000 0.269 366 H C 1.197 176.543 175.328 0.031 0.000 1.005 366 H CA 0.505 56.645 56.048 0.154 0.000 1.146 366 H CB 0.343 30.292 29.762 0.312 0.000 1.353 366 H HN 0.186 nan 8.280 nan 0.000 0.595 367 G N -0.153 108.700 108.800 0.088 0.000 2.149 367 G HA2 -0.295 3.666 3.960 0.001 0.000 0.235 367 G HA3 -0.295 3.666 3.960 0.001 0.000 0.235 367 G C -0.534 174.261 174.900 -0.175 0.000 1.018 367 G CA -0.461 44.601 45.100 -0.063 0.000 0.728 367 G HN 0.366 nan 8.290 nan 0.000 0.508 368 Y N -0.268 120.002 120.300 -0.050 0.000 2.310 368 Y HA 0.632 5.182 4.550 0.001 0.000 0.326 368 Y C 1.339 177.084 175.900 -0.258 0.000 1.151 368 Y CA -0.706 57.310 58.100 -0.140 0.000 1.195 368 Y CB 0.928 39.342 38.460 -0.077 0.000 1.210 368 Y HN 0.157 nan 8.280 nan 0.000 0.483 369 M N 3.595 122.977 119.600 -0.364 0.000 2.188 369 M HA 0.281 4.762 4.480 0.001 0.000 0.354 369 M C -1.066 174.833 176.300 -0.668 0.000 1.342 369 M CA -0.185 54.759 55.300 -0.593 0.000 1.117 369 M CB 0.353 32.388 32.600 -0.942 0.000 1.670 369 M HN 0.286 nan 8.290 nan 0.000 0.466 370 V N 3.222 122.935 119.914 -0.335 0.000 2.495 370 V HA 0.366 4.486 4.120 0.001 0.000 0.298 370 V C -0.252 175.825 176.094 -0.028 0.000 1.031 370 V CA -0.742 61.474 62.300 -0.140 0.000 0.871 370 V CB 1.809 33.605 31.823 -0.044 0.000 0.988 370 V HN 0.791 nan 8.190 nan 0.000 0.432 371 E N 3.402 123.687 120.200 0.141 0.000 2.183 371 E HA 0.647 4.997 4.350 0.001 0.000 0.271 371 E C -1.762 174.930 176.600 0.154 0.000 0.919 371 E CA -0.531 55.985 56.400 0.193 0.000 0.781 371 E CB 2.165 32.061 29.700 0.327 0.000 1.140 371 E HN 0.465 nan 8.360 nan 0.000 0.402 372 V N 2.908 122.898 119.914 0.126 0.000 2.409 372 V HA 0.594 4.714 4.120 0.001 0.000 0.291 372 V C -0.383 175.792 176.094 0.134 0.000 1.020 372 V CA -0.664 61.721 62.300 0.141 0.000 0.848 372 V CB 1.222 33.133 31.823 0.146 0.000 0.990 372 V HN 0.747 nan 8.190 nan 0.000 0.430 373 A N 3.904 126.796 122.820 0.118 0.000 2.293 373 A HA 0.513 4.834 4.320 0.001 0.000 0.312 373 A C -0.265 177.320 177.584 0.003 0.000 1.309 373 A CA -0.346 51.729 52.037 0.062 0.000 0.839 373 A CB 0.744 19.773 19.000 0.049 0.000 1.155 373 A HN 0.912 nan 8.150 nan 0.000 0.501 374 C N 4.029 123.287 119.300 -0.070 0.000 2.373 374 C HA 0.573 5.034 4.460 0.001 0.000 0.354 374 C C 0.050 174.915 174.990 -0.208 0.000 1.249 374 C CA -0.027 58.800 59.018 -0.319 0.000 1.784 374 C CB -1.119 26.345 27.740 -0.459 0.000 2.408 374 C HN 0.623 nan 8.230 nan 0.000 0.542 375 V N 8.751 128.547 119.914 -0.197 0.000 2.347 375 V HA 0.392 4.513 4.120 0.001 0.000 0.280 375 V C 0.010 176.045 176.094 -0.099 0.000 1.021 375 V CA -0.342 61.894 62.300 -0.106 0.000 0.847 375 V CB 1.124 32.915 31.823 -0.054 0.000 0.990 375 V HN 0.827 nan 8.190 nan 0.000 0.444 376 N N 3.442 122.098 118.700 -0.074 0.000 2.408 376 N HA 0.587 5.328 4.740 0.001 0.000 0.280 376 N C -1.117 174.381 175.510 -0.019 0.000 1.002 376 N CA -0.205 52.817 53.050 -0.046 0.000 0.907 376 N CB 2.482 40.934 38.487 -0.059 0.000 1.161 376 N HN 0.382 nan 8.380 nan 0.000 0.488 377 V N 1.295 121.217 119.914 0.013 0.000 2.531 377 V HA 0.716 4.836 4.120 0.001 0.000 0.301 377 V C -0.313 175.730 176.094 -0.085 0.000 1.034 377 V CA -0.833 61.466 62.300 -0.001 0.000 0.865 377 V CB 1.477 33.355 31.823 0.092 0.000 0.995 377 V HN 0.747 nan 8.190 nan 0.000 0.424 378 A N 5.369 128.153 122.820 -0.061 0.000 2.371 378 A HA 0.971 5.292 4.320 0.001 0.000 0.311 378 A C -0.605 177.049 177.584 0.117 0.000 1.068 378 A CA -0.741 51.282 52.037 -0.023 0.000 0.744 378 A CB 1.571 20.578 19.000 0.012 0.000 1.239 378 A HN 0.878 nan 8.150 nan 0.000 0.435 379 K N 0.365 120.811 120.400 0.076 0.000 2.532 379 K HA 0.695 5.016 4.320 0.001 0.000 0.265 379 K C -0.354 176.184 176.600 -0.104 0.000 0.948 379 K CA -0.511 55.810 56.287 0.056 0.000 0.842 379 K CB 1.508 33.991 32.500 -0.028 0.000 1.392 379 K HN 0.691 nan 8.250 nan 0.000 0.436 380 T N -0.652 113.730 114.554 -0.287 0.000 2.770 380 T HA 0.335 4.685 4.350 0.001 0.000 0.281 380 T C 0.160 174.769 174.700 -0.152 0.000 0.981 380 T CA -0.393 61.506 62.100 -0.334 0.000 0.955 380 T CB 0.966 69.547 68.868 -0.480 0.000 1.060 380 T HN 0.547 nan 8.240 nan 0.000 0.531 381 K N -1.109 119.222 120.400 -0.116 0.000 2.419 381 K HA 0.650 4.970 4.320 0.001 0.000 0.246 381 K C 1.534 178.100 176.600 -0.056 0.000 1.037 381 K CA 0.065 56.318 56.287 -0.056 0.000 0.982 381 K CB 0.139 32.624 32.500 -0.025 0.000 1.283 381 K HN 0.720 nan 8.250 nan 0.000 0.500 382 G N 0.133 108.916 108.800 -0.029 0.000 2.494 382 G HA2 0.039 4.000 3.960 0.001 0.000 0.216 382 G HA3 0.039 4.000 3.960 0.001 0.000 0.216 382 G C 0.125 175.011 174.900 -0.023 0.000 1.140 382 G CA 0.468 45.553 45.100 -0.024 0.000 0.801 382 G HN 0.479 nan 8.290 nan 0.000 0.536 383 L N 0.211 121.424 121.223 -0.017 0.000 2.426 383 L HA 0.476 4.816 4.340 0.001 0.000 0.271 383 L C 1.790 178.650 176.870 -0.016 0.000 1.169 383 L CA 0.148 54.982 54.840 -0.010 0.000 0.836 383 L CB 0.426 42.485 42.059 0.001 0.000 1.112 383 L HN 0.060 nan 8.230 nan 0.000 0.465 384 T N -1.794 112.754 114.554 -0.011 0.000 2.867 384 T HA -0.018 4.332 4.350 0.001 0.000 0.268 384 T C 0.764 175.462 174.700 -0.002 0.000 1.057 384 T CA 0.502 62.594 62.100 -0.014 0.000 1.136 384 T CB -0.365 68.498 68.868 -0.009 0.000 0.874 384 T HN 0.694 nan 8.240 nan 0.000 0.466 385 E N 1.483 121.695 120.200 0.020 0.000 2.366 385 E HA 0.071 4.421 4.350 0.001 0.000 0.266 385 E C -0.739 175.932 176.600 0.118 0.000 1.015 385 E CA -0.208 56.227 56.400 0.058 0.000 0.906 385 E CB 0.076 29.807 29.700 0.051 0.000 0.979 385 E HN 0.549 nan 8.360 nan 0.000 0.443 386 Y N 2.232 122.510 120.300 -0.037 0.000 2.971 386 Y HA -0.315 4.235 4.550 0.001 0.000 0.174 386 Y C -0.524 175.334 175.900 -0.070 0.000 1.576 386 Y CA 0.510 58.585 58.100 -0.041 0.000 0.872 386 Y CB -0.786 37.657 38.460 -0.029 0.000 1.396 386 Y HN 0.395 nan 8.280 nan 0.000 0.377 387 K N 5.493 125.771 120.400 -0.202 0.000 2.142 387 K HA 0.215 4.535 4.320 0.001 0.000 0.250 387 K C 0.345 176.704 176.600 -0.401 0.000 1.148 387 K CA -0.200 55.931 56.287 -0.259 0.000 1.040 387 K CB 0.354 32.698 32.500 -0.261 0.000 1.569 387 K HN 0.500 nan 8.250 nan 0.000 0.361 388 M N 2.748 122.154 119.600 -0.324 0.000 2.216 388 M HA 0.238 4.718 4.480 0.001 0.000 0.356 388 M C -0.906 175.264 176.300 -0.217 0.000 1.205 388 M CA -0.482 54.669 55.300 -0.249 0.000 1.122 388 M CB 0.461 33.028 32.600 -0.055 0.000 1.571 388 M HN 0.236 nan 8.290 nan 0.000 0.464 389 F N 3.954 123.860 119.950 -0.074 0.000 2.472 389 F HA 0.197 4.724 4.527 0.000 0.000 0.364 389 F C 0.295 176.065 175.800 -0.050 0.000 1.090 389 F CA 0.182 58.144 58.000 -0.063 0.000 1.188 389 F CB 0.361 39.322 39.000 -0.066 0.000 1.105 389 F HN 0.514 nan 8.300 nan 0.000 0.536 390 E N 2.013 122.263 120.200 0.084 0.000 2.151 390 E HA 0.326 4.676 4.350 0.001 0.000 0.275 390 E C -0.700 175.883 176.600 -0.029 0.000 0.936 390 E CA -0.693 55.727 56.400 0.033 0.000 0.777 390 E CB 1.577 31.283 29.700 0.010 0.000 1.108 390 E HN 0.413 nan 8.360 nan 0.000 0.401 391 S N 1.658 117.352 115.700 -0.010 0.000 2.562 391 S HA 0.192 4.662 4.470 0.001 0.000 0.275 391 S C -0.368 174.224 174.600 -0.013 0.000 1.281 391 S CA -0.506 57.672 58.200 -0.038 0.000 1.045 391 S CB 0.377 63.582 63.200 0.008 0.000 0.962 391 S HN 0.381 nan 8.310 nan 0.000 0.503 392 H N 1.423 120.508 119.070 0.026 0.000 2.546 392 H HA 0.247 4.804 4.556 0.001 0.000 0.365 392 H C 0.272 175.605 175.328 0.008 0.000 1.220 392 H CA -0.945 55.112 56.048 0.015 0.000 1.386 392 H CB 0.576 30.341 29.762 0.006 0.000 1.510 392 H HN 0.458 nan 8.280 nan 0.000 0.591 393 N N 2.143 120.933 118.700 0.149 0.000 2.416 393 N HA 0.041 4.782 4.740 0.001 0.000 0.246 393 N C -2.327 173.216 175.510 0.055 0.000 1.260 393 N CA -1.104 51.995 53.050 0.081 0.000 0.897 393 N CB 0.036 38.562 38.487 0.065 0.000 1.110 393 N HN 0.398 nan 8.380 nan 0.000 0.439 394 P HA 0.126 nan 4.420 nan 0.000 0.271 394 P C -0.696 176.560 177.300 -0.073 0.000 1.218 394 P CA -0.164 62.893 63.100 -0.072 0.000 0.780 394 P CB 0.644 32.260 31.700 -0.140 0.000 0.901 395 V N 3.484 123.317 119.914 -0.135 0.000 2.444 395 V HA 0.245 4.365 4.120 0.001 0.000 0.294 395 V C -0.746 175.257 176.094 -0.153 0.000 1.022 395 V CA -0.571 61.694 62.300 -0.060 0.000 0.850 395 V CB 0.924 32.746 31.823 -0.002 0.000 0.992 395 V HN 0.382 nan 8.190 nan 0.000 0.426 396 Y N 4.957 125.278 120.300 0.036 0.000 2.504 396 Y HA 0.481 5.032 4.550 0.001 0.000 0.351 396 Y C 0.485 176.417 175.900 0.053 0.000 0.988 396 Y CA -0.285 57.837 58.100 0.037 0.000 1.239 396 Y CB 0.671 39.146 38.460 0.024 0.000 1.128 396 Y HN 0.468 nan 8.280 nan 0.000 0.525 397 I N 5.881 126.537 120.570 0.144 0.000 2.301 397 I HA 0.241 4.411 4.170 0.001 0.000 0.292 397 I C -0.360 175.848 176.117 0.152 0.000 1.046 397 I CA -0.168 61.218 61.300 0.142 0.000 1.282 397 I CB 0.476 38.532 38.000 0.094 0.000 1.409 397 I HN 0.450 nan 8.210 nan 0.000 0.484 398 I N 6.218 126.882 120.570 0.156 0.000 2.330 398 I HA 0.273 4.443 4.170 0.001 0.000 0.289 398 I C -0.088 176.120 176.117 0.152 0.000 1.001 398 I CA -0.170 61.212 61.300 0.137 0.000 1.193 398 I CB 1.440 39.497 38.000 0.095 0.000 1.345 398 I HN 0.477 nan 8.210 nan 0.000 0.461 399 T N 5.447 120.119 114.554 0.196 0.000 2.797 399 T HA 0.754 5.104 4.350 0.001 0.000 0.279 399 T C -0.298 174.618 174.700 0.360 0.000 0.991 399 T CA -0.605 61.659 62.100 0.272 0.000 0.979 399 T CB 1.723 70.764 68.868 0.289 0.000 0.943 399 T HN 0.672 nan 8.240 nan 0.000 0.444 400 A N 3.119 126.148 122.820 0.348 0.000 2.422 400 A HA 0.870 5.190 4.320 0.001 0.000 0.302 400 A C -1.636 176.263 177.584 0.525 0.000 1.041 400 A CA -1.071 51.129 52.037 0.272 0.000 0.708 400 A CB 1.201 20.174 19.000 -0.046 0.000 1.257 400 A HN 0.984 nan 8.150 nan 0.000 0.414 401 W N 1.757 123.242 121.300 0.308 0.000 3.137 401 W HA 0.721 5.381 4.660 0.001 0.000 0.324 401 W C -0.769 175.868 176.519 0.196 0.000 1.253 401 W CA -0.838 56.676 57.345 0.281 0.000 1.183 401 W CB 0.843 30.380 29.460 0.129 0.000 1.424 401 W HN 0.498 nan 8.180 nan 0.000 0.566 402 K N 0.000 120.476 120.400 0.127 0.000 2.780 402 K HA 0.000 4.320 4.320 0.001 0.000 0.191 402 K CA 0.000 56.203 56.287 -0.139 0.000 0.838 402 K CB 0.000 32.412 32.500 -0.146 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543