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 2i4p_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 KKTETDMSLH PLLQEIYKDL 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 0.000 176.597 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N -0.775 114.921 115.700 -0.008 0.000 2.603 208 S HA 0.003 4.474 4.470 0.003 0.000 0.229 208 S C 1.400 175.997 174.600 -0.005 0.000 0.972 208 S CA 0.967 59.160 58.200 -0.011 0.000 0.935 208 S CB -0.058 63.133 63.200 -0.014 0.000 0.769 208 S HN 0.523 nan 8.310 nan 0.000 0.536 209 A N 2.132 124.951 122.820 -0.002 0.000 1.903 209 A HA 0.077 4.399 4.320 0.003 0.000 0.213 209 A C 1.729 179.316 177.584 0.006 0.000 1.185 209 A CA 1.160 53.199 52.037 0.003 0.000 0.628 209 A CB -0.604 18.397 19.000 0.003 0.000 0.830 209 A HN 0.506 nan 8.150 nan 0.000 0.446 210 D N 0.206 120.608 120.400 0.004 0.000 2.183 210 D HA -0.050 4.591 4.640 0.003 0.000 0.203 210 D C 1.792 178.097 176.300 0.008 0.000 0.969 210 D CA 0.734 54.736 54.000 0.004 0.000 0.842 210 D CB -0.171 40.628 40.800 -0.001 0.000 0.957 210 D HN 0.409 nan 8.370 nan 0.000 0.484 211 L N 0.149 121.376 121.223 0.007 0.000 2.109 211 L HA -0.033 4.309 4.340 0.003 0.000 0.207 211 L C 2.342 179.223 176.870 0.019 0.000 1.086 211 L CA 0.739 55.585 54.840 0.010 0.000 0.760 211 L CB -0.165 41.892 42.059 -0.004 0.000 0.910 211 L HN -0.041 nan 8.230 nan 0.000 0.437 212 R N 0.138 120.647 120.500 0.015 0.000 2.115 212 R HA 0.024 4.366 4.340 0.003 0.000 0.226 212 R C 2.237 178.563 176.300 0.043 0.000 1.100 212 R CA 1.192 57.304 56.100 0.020 0.000 0.980 212 R CB -0.629 29.676 30.300 0.008 0.000 0.875 212 R HN 0.316 nan 8.270 nan 0.000 0.445 213 A N 1.242 124.087 122.820 0.043 0.000 1.855 213 A HA -0.131 4.191 4.320 0.003 0.000 0.215 213 A C 2.154 179.796 177.584 0.096 0.000 1.191 213 A CA 0.961 53.036 52.037 0.064 0.000 0.613 213 A CB -0.606 18.418 19.000 0.040 0.000 0.829 213 A HN 0.201 nan 8.150 nan 0.000 0.442 214 L N 0.067 121.329 121.223 0.064 0.000 2.013 214 L HA -0.174 4.168 4.340 0.003 0.000 0.212 214 L C 2.673 179.630 176.870 0.144 0.000 1.073 214 L CA 2.458 57.343 54.840 0.075 0.000 0.753 214 L CB -0.899 41.186 42.059 0.043 0.000 0.890 214 L HN 0.372 nan 8.230 nan 0.000 0.432 215 A N -0.950 121.939 122.820 0.116 0.000 1.877 215 A HA -0.221 4.101 4.320 0.003 0.000 0.216 215 A C 2.403 180.092 177.584 0.175 0.000 1.186 215 A CA 1.852 53.966 52.037 0.128 0.000 0.620 215 A CB -0.631 18.411 19.000 0.070 0.000 0.822 215 A HN 0.387 nan 8.150 nan 0.000 0.443 216 K N -0.636 119.857 120.400 0.156 0.000 2.026 216 K HA -0.190 4.132 4.320 0.003 0.000 0.208 216 K C 2.025 178.773 176.600 0.247 0.000 1.048 216 K CA 1.749 58.148 56.287 0.187 0.000 0.929 216 K CB -0.689 31.890 32.500 0.133 0.000 0.713 216 K HN 0.751 nan 8.250 nan 0.000 0.439 217 H N 0.865 120.014 119.070 0.131 0.000 2.319 217 H HA -0.107 4.451 4.556 0.003 0.000 0.299 217 H C 2.156 177.574 175.328 0.150 0.000 1.092 217 H CA 1.911 58.027 56.048 0.113 0.000 1.302 217 H CB -0.053 29.751 29.762 0.070 0.000 1.373 217 H HN 0.092 nan 8.280 nan 0.000 0.497 218 L N -0.447 120.967 121.223 0.319 0.000 2.056 218 L HA -0.207 4.135 4.340 0.003 0.000 0.207 218 L C 2.690 179.788 176.870 0.381 0.000 1.078 218 L CA 1.361 56.408 54.840 0.346 0.000 0.749 218 L CB -0.802 41.464 42.059 0.346 0.000 0.901 218 L HN 0.236 nan 8.230 nan 0.000 0.433 219 Y N 1.406 121.820 120.300 0.190 0.000 2.097 219 Y HA -0.321 4.230 4.550 0.003 0.000 0.282 219 Y C 2.351 178.372 175.900 0.202 0.000 1.152 219 Y CA 1.839 60.037 58.100 0.164 0.000 1.136 219 Y CB -0.368 38.149 38.460 0.095 0.000 0.975 219 Y HN 0.224 nan 8.280 nan 0.000 0.498 220 D N -0.740 119.694 120.400 0.057 0.000 2.092 220 D HA -0.227 4.415 4.640 0.003 0.000 0.193 220 D C 2.466 178.718 176.300 -0.079 0.000 0.994 220 D CA 1.831 55.786 54.000 -0.075 0.000 0.828 220 D CB -0.797 39.984 40.800 -0.031 0.000 0.963 220 D HN 0.388 nan 8.370 nan 0.000 0.450 221 S N -0.737 114.951 115.700 -0.021 0.000 2.400 221 S HA -0.231 4.241 4.470 0.003 0.000 0.232 221 S C 2.042 176.747 174.600 0.175 0.000 1.025 221 S CA 0.941 59.165 58.200 0.040 0.000 0.993 221 S CB -0.427 62.793 63.200 0.033 0.000 0.808 221 S HN 0.380 nan 8.310 nan 0.000 0.478 222 Y N 1.300 121.669 120.300 0.115 0.000 2.200 222 Y HA -0.007 4.545 4.550 0.003 0.000 0.290 222 Y C 1.938 177.802 175.900 -0.061 0.000 1.137 222 Y CA 1.498 59.592 58.100 -0.010 0.000 1.163 222 Y CB -0.251 38.194 38.460 -0.024 0.000 0.988 222 Y HN 0.233 nan 8.280 nan 0.000 0.518 223 I N 1.259 121.775 120.570 -0.090 0.000 2.226 223 I HA -0.275 3.897 4.170 0.003 0.000 0.245 223 I C 2.383 178.390 176.117 -0.183 0.000 1.100 223 I CA 1.703 62.888 61.300 -0.192 0.000 1.374 223 I CB -1.240 36.599 38.000 -0.269 0.000 1.057 223 I HN 0.319 nan 8.210 nan 0.000 0.413 224 K N 0.446 120.747 120.400 -0.165 0.000 2.097 224 K HA -0.099 4.223 4.320 0.003 0.000 0.205 224 K C 2.187 178.648 176.600 -0.232 0.000 1.050 224 K CA 1.426 57.618 56.287 -0.158 0.000 0.938 224 K CB 0.142 32.569 32.500 -0.122 0.000 0.718 224 K HN 0.077 nan 8.250 nan 0.000 0.442 225 S N -0.207 115.272 115.700 -0.367 0.000 2.414 225 S HA 0.091 4.563 4.470 0.003 0.000 0.227 225 S C -0.050 174.036 174.600 -0.857 0.000 1.022 225 S CA 0.443 58.257 58.200 -0.642 0.000 0.958 225 S CB -0.010 62.676 63.200 -0.855 0.000 0.797 225 S HN 0.138 nan 8.310 nan 0.000 0.493 226 F N 0.714 120.487 119.950 -0.296 0.000 2.458 226 F HA 0.428 4.956 4.527 0.003 0.000 0.330 226 F C -1.553 174.119 175.800 -0.213 0.000 1.082 226 F CA -2.458 55.365 58.000 -0.295 0.000 0.995 226 F CB 0.244 38.959 39.000 -0.475 0.000 1.170 226 F HN -0.133 nan 8.300 nan 0.000 0.478 227 P HA -0.071 nan 4.420 nan 0.000 0.213 227 P C -0.262 177.043 177.300 0.010 0.000 1.170 227 P CA 1.106 64.212 63.100 0.009 0.000 0.893 227 P CB 0.436 32.153 31.700 0.028 0.000 0.784 228 L N -0.305 120.929 121.223 0.018 0.000 2.313 228 L HA 0.341 4.683 4.340 0.003 0.000 0.283 228 L C 0.283 177.158 176.870 0.009 0.000 1.013 228 L CA -0.653 54.200 54.840 0.021 0.000 0.816 228 L CB 1.504 43.587 42.059 0.040 0.000 1.236 228 L HN 0.000 nan 8.230 nan 0.000 0.419 229 T N -0.386 114.187 114.554 0.031 0.000 2.849 229 T HA 0.159 4.511 4.350 0.003 0.000 0.284 229 T C 0.953 175.720 174.700 0.111 0.000 1.004 229 T CA -0.539 61.608 62.100 0.079 0.000 1.021 229 T CB 1.343 70.283 68.868 0.120 0.000 1.013 229 T HN 0.674 nan 8.240 nan 0.000 0.527 230 K N 0.481 120.981 120.400 0.166 0.000 2.097 230 K HA -0.034 4.287 4.320 0.003 0.000 0.205 230 K C 2.422 179.093 176.600 0.119 0.000 1.050 230 K CA 1.080 57.452 56.287 0.143 0.000 0.938 230 K CB -0.803 31.795 32.500 0.164 0.000 0.718 230 K HN 0.730 nan 8.250 nan 0.000 0.442 231 A N 1.846 124.743 122.820 0.129 0.000 1.908 231 A HA -0.191 4.131 4.320 0.003 0.000 0.218 231 A C 2.103 179.737 177.584 0.083 0.000 1.181 231 A CA 1.532 53.630 52.037 0.102 0.000 0.627 231 A CB -0.479 18.590 19.000 0.115 0.000 0.818 231 A HN 0.170 nan 8.150 nan 0.000 0.445 232 K N -0.102 120.349 120.400 0.084 0.000 2.001 232 K HA -0.032 4.290 4.320 0.003 0.000 0.208 232 K C 2.246 178.887 176.600 0.068 0.000 1.048 232 K CA 1.483 57.811 56.287 0.068 0.000 0.932 232 K CB -0.705 31.833 32.500 0.063 0.000 0.715 232 K HN 0.368 nan 8.250 nan 0.000 0.437 233 A N 1.822 124.689 122.820 0.078 0.000 1.940 233 A HA -0.167 4.155 4.320 0.003 0.000 0.219 233 A C 2.148 179.781 177.584 0.082 0.000 1.176 233 A CA 1.265 53.354 52.037 0.087 0.000 0.631 233 A CB -0.313 18.745 19.000 0.097 0.000 0.814 233 A HN 0.206 nan 8.150 nan 0.000 0.446 234 R N -0.441 120.105 120.500 0.076 0.000 2.075 234 R HA -0.031 4.311 4.340 0.003 0.000 0.232 234 R C 2.483 178.810 176.300 0.044 0.000 1.126 234 R CA 1.384 57.522 56.100 0.063 0.000 0.963 234 R CB -1.301 29.035 30.300 0.060 0.000 0.858 234 R HN 0.521 nan 8.270 nan 0.000 0.435 235 A N 1.338 124.184 122.820 0.043 0.000 1.917 235 A HA -0.162 4.159 4.320 0.003 0.000 0.219 235 A C 2.325 179.920 177.584 0.019 0.000 1.182 235 A CA 1.475 53.530 52.037 0.030 0.000 0.633 235 A CB -0.560 18.460 19.000 0.034 0.000 0.819 235 A HN 0.218 nan 8.150 nan 0.000 0.448 236 I N -0.676 119.910 120.570 0.028 0.000 2.233 236 I HA -0.138 4.034 4.170 0.003 0.000 0.243 236 I C 1.759 177.865 176.117 -0.018 0.000 1.093 236 I CA 0.359 61.668 61.300 0.015 0.000 1.380 236 I CB -0.385 37.641 38.000 0.043 0.000 1.067 236 I HN 0.279 nan 8.210 nan 0.000 0.413 237 L N -0.035 121.191 121.223 0.005 0.000 2.360 237 L HA -0.082 4.260 4.340 0.003 0.000 0.161 237 L C 1.318 178.155 176.870 -0.056 0.000 0.874 237 L CA 0.338 55.161 54.840 -0.029 0.000 1.257 237 L CB -0.443 41.654 42.059 0.063 0.000 1.645 237 L HN 0.108 nan 8.230 nan 0.000 0.442 238 T N 0.188 114.723 114.554 -0.032 0.000 2.669 238 T HA 0.331 4.683 4.350 0.003 0.000 0.245 238 T C -0.140 174.549 174.700 -0.019 0.000 1.053 238 T CA 0.488 62.571 62.100 -0.029 0.000 1.387 238 T CB -1.500 67.371 68.868 0.005 0.000 1.045 238 T HN 0.787 nan 8.240 nan 0.000 0.531 239 G N 4.139 112.919 108.800 -0.033 0.000 2.351 239 G HA2 0.247 4.209 3.960 0.003 0.000 0.296 239 G HA3 0.247 4.209 3.960 0.003 0.000 0.296 239 G C 0.036 174.920 174.900 -0.028 0.000 1.685 239 G CA -0.242 44.846 45.100 -0.020 0.000 0.936 239 G HN 0.664 nan 8.290 nan 0.000 0.714 240 K N -0.079 120.308 120.400 -0.021 0.000 1.993 240 K HA 0.210 4.532 4.320 0.003 0.000 0.220 240 K C 1.028 177.619 176.600 -0.015 0.000 1.028 240 K CA 1.315 57.590 56.287 -0.022 0.000 0.994 240 K CB -0.690 31.800 32.500 -0.016 0.000 0.788 240 K HN 1.091 nan 8.250 nan 0.000 0.445 241 T N 1.249 115.799 114.554 -0.006 0.000 4.039 241 T HA -0.102 4.250 4.350 0.003 0.000 0.352 241 T C -0.606 174.093 174.700 -0.001 0.000 0.756 241 T CA 1.004 63.104 62.100 0.001 0.000 1.923 241 T CB -2.269 66.602 68.868 0.005 0.000 1.848 241 T HN 0.579 nan 8.240 nan 0.000 0.835 242 T N 4.073 118.624 114.554 -0.005 0.000 2.640 242 T HA 0.307 4.659 4.350 0.003 0.000 0.252 242 T C 0.367 175.067 174.700 0.001 0.000 1.038 242 T CA 0.657 62.754 62.100 -0.005 0.000 1.307 242 T CB -0.284 68.579 68.868 -0.007 0.000 1.014 242 T HN 0.821 nan 8.240 nan 0.000 0.523 243 D N 1.950 122.353 120.400 0.004 0.000 2.898 243 D HA 0.033 4.675 4.640 0.003 0.000 0.254 243 D C -0.587 175.723 176.300 0.017 0.000 1.107 243 D CA -1.068 52.938 54.000 0.011 0.000 0.729 243 D CB 0.714 41.522 40.800 0.012 0.000 1.734 243 D HN 0.435 nan 8.370 nan 0.000 0.452 244 K N 0.210 120.624 120.400 0.023 0.000 3.540 244 K HA -0.215 4.106 4.320 0.003 0.000 0.274 244 K C -0.455 176.167 176.600 0.037 0.000 0.890 244 K CA 0.848 57.156 56.287 0.034 0.000 0.701 244 K CB -2.054 30.468 32.500 0.036 0.000 1.523 244 K HN 0.397 nan 8.250 nan 0.000 0.450 245 S N 1.265 116.983 115.700 0.029 0.000 2.549 245 S HA 0.209 4.681 4.470 0.003 0.000 0.286 245 S C -1.636 172.995 174.600 0.053 0.000 1.314 245 S CA -1.179 57.032 58.200 0.019 0.000 1.062 245 S CB 0.375 63.573 63.200 -0.004 0.000 0.865 245 S HN 0.401 nan 8.310 nan 0.000 0.498 246 P HA 0.126 nan 4.420 nan 0.000 0.269 246 P C -0.749 176.643 177.300 0.153 0.000 1.209 246 P CA -0.286 62.889 63.100 0.126 0.000 0.776 246 P CB 0.232 32.015 31.700 0.139 0.000 0.876 247 F N 3.141 123.140 119.950 0.081 0.000 2.467 247 F HA 0.207 4.736 4.527 0.003 0.000 0.362 247 F C -0.276 175.596 175.800 0.121 0.000 1.090 247 F CA -0.127 57.918 58.000 0.074 0.000 1.202 247 F CB 0.429 39.452 39.000 0.038 0.000 1.113 247 F HN -0.031 nan 8.300 nan 0.000 0.541 248 V N 7.687 127.325 119.914 -0.460 0.000 2.407 248 V HA 0.234 4.356 4.120 0.003 0.000 0.278 248 V C 0.195 176.135 176.094 -0.258 0.000 1.037 248 V CA -0.743 61.484 62.300 -0.121 0.000 0.900 248 V CB 1.168 33.021 31.823 0.051 0.000 0.983 248 V HN 0.438 nan 8.190 nan 0.000 0.459 249 I N 6.931 127.453 120.570 -0.081 0.000 2.306 249 I HA 0.262 4.434 4.170 0.003 0.000 0.288 249 I C 0.174 176.068 176.117 -0.372 0.000 1.036 249 I CA -0.067 61.061 61.300 -0.287 0.000 1.221 249 I CB 0.625 38.521 38.000 -0.173 0.000 1.385 249 I HN 0.893 nan 8.210 nan 0.000 0.472 250 Y N 2.396 122.430 120.300 -0.444 0.000 2.471 250 Y HA 0.520 5.071 4.550 0.003 0.000 0.249 250 Y C -0.177 175.467 175.900 -0.427 0.000 1.116 250 Y CA -0.627 57.278 58.100 -0.325 0.000 1.240 250 Y CB 0.573 38.956 38.460 -0.128 0.000 1.251 250 Y HN 0.309 nan 8.280 nan 0.000 0.527 251 D N -0.817 118.939 120.400 -1.074 0.000 2.768 251 D HA 0.193 4.835 4.640 0.003 0.000 0.327 251 D C 0.394 176.324 176.300 -0.617 0.000 1.302 251 D CA -0.520 53.137 54.000 -0.572 0.000 0.897 251 D CB 1.232 41.894 40.800 -0.230 0.000 1.420 251 D HN -0.016 nan 8.370 nan 0.000 0.494 252 M N 0.534 120.066 119.600 -0.113 0.000 2.067 252 M HA -0.014 4.468 4.480 0.003 0.000 0.260 252 M C 1.572 177.790 176.300 -0.137 0.000 1.069 252 M CA 1.841 57.123 55.300 -0.031 0.000 1.117 252 M CB -0.687 31.944 32.600 0.052 0.000 1.334 252 M HN 0.358 nan 8.290 nan 0.000 0.407 253 N N -0.783 117.830 118.700 -0.144 0.000 2.104 253 N HA -0.172 4.570 4.740 0.003 0.000 0.190 253 N C 1.551 176.959 175.510 -0.171 0.000 1.024 253 N CA 1.612 54.589 53.050 -0.122 0.000 0.853 253 N CB -0.186 38.255 38.487 -0.077 0.000 1.008 253 N HN 0.429 nan 8.380 nan 0.000 0.424 254 S N 0.730 116.206 115.700 -0.373 0.000 2.423 254 S HA -0.085 4.387 4.470 0.003 0.000 0.231 254 S C 1.874 176.392 174.600 -0.137 0.000 1.014 254 S CA 0.477 58.460 58.200 -0.362 0.000 0.965 254 S CB -0.336 62.237 63.200 -1.046 0.000 0.785 254 S HN 0.210 nan 8.310 nan 0.000 0.495 255 L N 1.608 122.669 121.223 -0.272 0.000 1.988 255 L HA 0.061 4.403 4.340 0.003 0.000 0.207 255 L C 2.464 179.261 176.870 -0.122 0.000 1.071 255 L CA 1.798 56.535 54.840 -0.172 0.000 0.744 255 L CB -0.812 41.167 42.059 -0.133 0.000 0.893 255 L HN 0.154 nan 8.230 nan 0.000 0.433 256 M N -0.985 118.550 119.600 -0.109 0.000 2.089 256 M HA -0.323 4.159 4.480 0.003 0.000 0.257 256 M C 2.417 178.647 176.300 -0.117 0.000 1.071 256 M CA 2.475 57.717 55.300 -0.098 0.000 1.096 256 M CB -1.400 31.159 32.600 -0.068 0.000 1.330 256 M HN 0.496 nan 8.290 nan 0.000 0.403 257 M N 0.040 119.585 119.600 -0.093 0.000 2.067 257 M HA -0.097 4.385 4.480 0.003 0.000 0.260 257 M C 2.116 178.173 176.300 -0.405 0.000 1.069 257 M CA 2.220 57.434 55.300 -0.142 0.000 1.117 257 M CB -0.589 32.036 32.600 0.041 0.000 1.334 257 M HN 0.306 nan 8.290 nan 0.000 0.407 258 G N -0.665 107.840 108.800 -0.492 0.000 2.422 258 G HA2 -0.255 3.706 3.960 0.003 0.000 0.218 258 G HA3 -0.255 3.706 3.960 0.003 0.000 0.218 258 G C 1.321 175.979 174.900 -0.403 0.000 1.146 258 G CA 1.005 45.644 45.100 -0.768 0.000 0.769 258 G HN 0.647 nan 8.290 nan 0.000 0.547 259 E N -0.025 119.991 120.200 -0.307 0.000 2.204 259 E HA -0.154 4.198 4.350 0.003 0.000 0.195 259 E C 1.597 178.085 176.600 -0.186 0.000 0.990 259 E CA 1.081 57.279 56.400 -0.337 0.000 0.821 259 E CB -0.034 29.457 29.700 -0.348 0.000 0.750 259 E HN 0.409 nan 8.360 nan 0.000 0.477 260 D N -0.460 119.834 120.400 -0.176 0.000 2.369 260 D HA 0.029 4.670 4.640 0.003 0.000 0.211 260 D C 0.020 176.237 176.300 -0.138 0.000 1.077 260 D CA 0.264 54.197 54.000 -0.112 0.000 0.842 260 D CB 0.433 41.176 40.800 -0.096 0.000 0.947 260 D HN 0.033 nan 8.370 nan 0.000 0.509 261 K N 0.658 120.918 120.400 -0.234 0.000 3.123 261 K HA 0.375 4.697 4.320 0.003 0.000 0.209 261 K C -0.394 176.060 176.600 -0.244 0.000 1.132 261 K CA -0.125 56.012 56.287 -0.249 0.000 0.992 261 K CB 1.715 34.002 32.500 -0.356 0.000 0.773 261 K HN 0.040 nan 8.250 nan 0.000 0.458 262 I N 0.052 120.538 120.570 -0.140 0.000 2.947 262 I HA 0.117 4.288 4.170 0.003 0.000 0.301 262 I C -1.483 174.643 176.117 0.015 0.000 1.453 262 I CA -0.998 60.259 61.300 -0.071 0.000 0.984 262 I CB 1.941 39.888 38.000 -0.089 0.000 1.333 262 I HN -0.118 nan 8.210 nan 0.000 0.475 263 K N 4.544 124.968 120.400 0.039 0.000 2.046 263 K HA 0.111 4.433 4.320 0.003 0.000 0.248 263 K C -1.628 175.042 176.600 0.116 0.000 1.123 263 K CA 0.673 56.992 56.287 0.055 0.000 1.145 263 K CB -0.417 32.109 32.500 0.045 0.000 1.028 263 K HN 0.366 nan 8.250 nan 0.000 0.354 264 F N 3.491 123.385 119.950 -0.094 0.000 2.551 264 F HA 0.421 4.950 4.527 0.003 0.000 0.316 264 F C -0.864 174.837 175.800 -0.165 0.000 1.089 264 F CA -0.975 56.943 58.000 -0.136 0.000 0.915 264 F CB 1.514 40.452 39.000 -0.103 0.000 1.186 264 F HN 0.419 nan 8.300 nan 0.000 0.456 265 K N 4.502 124.303 120.400 -0.998 0.000 2.701 265 K HA 0.419 4.740 4.320 0.003 0.000 0.212 265 K C -1.327 174.732 176.600 -0.902 0.000 1.035 265 K CA -0.505 55.329 56.287 -0.755 0.000 1.048 265 K CB 1.477 33.683 32.500 -0.490 0.000 1.234 265 K HN 0.893 nan 8.250 nan 0.000 0.540 266 H N 1.229 119.763 119.070 -0.893 0.000 3.912 266 H HA 0.374 4.932 4.556 0.003 0.000 0.113 266 H C -1.244 173.982 175.328 -0.170 0.000 1.260 266 H CA 0.247 55.977 56.048 -0.530 0.000 1.104 266 H CB 0.390 29.755 29.762 -0.663 0.000 0.915 266 H HN 0.420 nan 8.280 nan 0.000 0.186 267 I N 0.828 121.277 120.570 -0.201 0.000 3.343 267 I HA 0.515 4.686 4.170 0.003 0.000 0.315 267 I C -0.732 175.456 176.117 0.118 0.000 1.153 267 I CA -0.117 61.095 61.300 -0.148 0.000 0.952 267 I CB 2.076 39.896 38.000 -0.300 0.000 1.287 267 I HN 0.646 nan 8.210 nan 0.000 0.472 268 T N 0.454 115.022 114.554 0.023 0.000 2.940 268 T HA 0.637 4.989 4.350 0.003 0.000 0.288 268 T C -2.779 171.917 174.700 -0.007 0.000 1.033 268 T CA -2.056 60.059 62.100 0.025 0.000 1.033 268 T CB 1.534 70.400 68.868 -0.003 0.000 1.079 268 T HN 0.456 nan 8.240 nan 0.000 0.496 269 P HA 0.241 nan 4.420 nan 0.000 0.263 269 P C -1.037 176.245 177.300 -0.030 0.000 1.276 269 P CA -0.026 63.050 63.100 -0.040 0.000 0.986 269 P CB -0.180 31.486 31.700 -0.057 0.000 1.105 270 L N 3.390 124.597 121.223 -0.027 0.000 2.492 270 L HA 0.270 4.612 4.340 0.003 0.000 0.258 270 L C 0.050 176.907 176.870 -0.022 0.000 1.028 270 L CA -0.488 54.338 54.840 -0.025 0.000 0.900 270 L CB 2.004 44.047 42.059 -0.027 0.000 1.191 270 L HN 0.182 nan 8.230 nan 0.000 0.459 271 Q N 4.746 124.535 119.800 -0.018 0.000 2.466 271 Q HA 0.325 4.666 4.340 0.003 0.000 0.242 271 Q C -0.822 175.171 176.000 -0.011 0.000 1.046 271 Q CA -0.090 55.705 55.803 -0.014 0.000 0.841 271 Q CB 0.665 29.398 28.738 -0.008 0.000 1.193 271 Q HN 0.472 nan 8.270 nan 0.000 0.508 272 E N 3.468 123.661 120.200 -0.012 0.000 2.762 272 E HA 0.116 4.468 4.350 0.003 0.000 0.384 272 E C -0.871 175.723 176.600 -0.011 0.000 1.086 272 E CA -0.444 55.950 56.400 -0.010 0.000 0.769 272 E CB -0.287 29.407 29.700 -0.010 0.000 1.560 272 E HN 0.467 nan 8.360 nan 0.000 0.384 273 Q N -0.430 119.364 119.800 -0.010 0.000 2.463 273 Q HA -0.157 4.185 4.340 0.003 0.000 0.299 273 Q C -0.933 175.058 176.000 -0.015 0.000 1.353 273 Q CA 1.478 57.275 55.803 -0.010 0.000 0.828 273 Q CB -2.069 26.665 28.738 -0.008 0.000 1.157 273 Q HN 0.563 nan 8.270 nan 0.000 0.436 274 S N -0.198 115.491 115.700 -0.019 0.000 2.550 274 S HA 0.505 4.977 4.470 0.003 0.000 0.274 274 S C -1.176 173.404 174.600 -0.032 0.000 1.110 274 S CA -0.534 57.650 58.200 -0.027 0.000 1.013 274 S CB 0.596 63.779 63.200 -0.027 0.000 1.152 274 S HN 0.278 nan 8.310 nan 0.000 0.450 275 K N 2.397 122.774 120.400 -0.037 0.000 3.974 275 K HA -0.120 4.202 4.320 0.003 0.000 0.280 275 K C 0.012 176.589 176.600 -0.039 0.000 0.949 275 K CA 0.682 56.945 56.287 -0.041 0.000 0.817 275 K CB -0.943 31.529 32.500 -0.046 0.000 1.535 275 K HN 0.699 nan 8.250 nan 0.000 0.444 276 E N 0.061 120.236 120.200 -0.041 0.000 2.521 276 E HA -0.112 4.240 4.350 0.003 0.000 0.270 276 E C 1.581 178.136 176.600 -0.075 0.000 1.082 276 E CA 0.616 56.989 56.400 -0.047 0.000 0.997 276 E CB 0.429 30.106 29.700 -0.039 0.000 0.990 276 E HN 0.122 nan 8.360 nan 0.000 0.458 277 V N 2.265 122.144 119.914 -0.058 0.000 2.233 277 V HA -0.387 3.735 4.120 0.003 0.000 0.252 277 V C 2.285 178.294 176.094 -0.142 0.000 1.063 277 V CA 2.907 65.174 62.300 -0.055 0.000 1.032 277 V CB -1.037 30.787 31.823 0.000 0.000 0.645 277 V HN 0.855 nan 8.190 nan 0.000 0.446 278 A N -0.331 122.344 122.820 -0.242 0.000 1.927 278 A HA -0.253 4.068 4.320 0.003 0.000 0.220 278 A C 2.088 179.213 177.584 -0.764 0.000 1.185 278 A CA 2.471 54.196 52.037 -0.520 0.000 0.639 278 A CB -0.662 17.997 19.000 -0.567 0.000 0.820 278 A HN 0.474 nan 8.150 nan 0.000 0.451 279 I N -0.583 119.661 120.570 -0.544 0.000 2.226 279 I HA -0.181 3.990 4.170 0.003 0.000 0.245 279 I C 2.545 178.614 176.117 -0.080 0.000 1.100 279 I CA 1.441 62.543 61.300 -0.330 0.000 1.374 279 I CB -0.495 37.430 38.000 -0.126 0.000 1.057 279 I HN 0.240 nan 8.210 nan 0.000 0.413 280 R N -0.186 120.282 120.500 -0.052 0.000 2.092 280 R HA -0.089 4.253 4.340 0.003 0.000 0.231 280 R C 2.136 178.472 176.300 0.060 0.000 1.119 280 R CA 1.098 57.238 56.100 0.066 0.000 0.970 280 R CB -0.225 30.096 30.300 0.035 0.000 0.864 280 R HN 0.232 nan 8.270 nan 0.000 0.440 281 I N -0.094 120.459 120.570 -0.028 0.000 2.252 281 I HA -0.237 3.935 4.170 0.003 0.000 0.245 281 I C 2.135 178.277 176.117 0.043 0.000 1.102 281 I CA 1.163 62.464 61.300 0.002 0.000 1.385 281 I CB -0.996 36.989 38.000 -0.026 0.000 1.064 281 I HN 0.077 nan 8.210 nan 0.000 0.414 282 F N 2.309 122.140 119.950 -0.197 0.000 2.095 282 F HA -0.269 4.259 4.527 0.003 0.000 0.298 282 F C 2.641 178.438 175.800 -0.005 0.000 1.104 282 F CA 1.851 59.769 58.000 -0.137 0.000 1.232 282 F CB -0.439 38.413 39.000 -0.246 0.000 0.987 282 F HN 0.139 nan 8.300 nan 0.000 0.475 283 Q N -0.290 119.481 119.800 -0.049 0.000 2.124 283 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 283 Q C 2.542 178.480 176.000 -0.104 0.000 0.977 283 Q CA 1.252 56.946 55.803 -0.181 0.000 0.850 283 Q CB -0.788 27.870 28.738 -0.133 0.000 0.901 283 Q HN 0.595 nan 8.270 nan 0.000 0.429 284 G N 0.270 109.112 108.800 0.068 0.000 2.418 284 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 284 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 284 G C 1.435 176.433 174.900 0.164 0.000 1.158 284 G CA 0.912 46.144 45.100 0.221 0.000 0.771 284 G HN 0.372 nan 8.290 nan 0.000 0.545 285 C N -0.020 119.322 119.300 0.071 0.000 2.440 285 C HA 0.001 4.463 4.460 0.003 0.000 0.278 285 C C 2.951 177.955 174.990 0.023 0.000 1.295 285 C CA 0.654 59.712 59.018 0.066 0.000 1.738 285 C CB -0.502 27.298 27.740 0.101 0.000 1.987 285 C HN 0.402 nan 8.230 nan 0.000 0.492 286 Q N -0.129 119.631 119.800 -0.066 0.000 2.050 286 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 286 Q C 2.006 178.091 176.000 0.143 0.000 0.980 286 Q CA 1.468 57.282 55.803 0.018 0.000 0.840 286 Q CB -0.753 27.984 28.738 -0.001 0.000 0.898 286 Q HN 0.758 nan 8.270 nan 0.000 0.424 287 F N 2.098 122.099 119.950 0.086 0.000 2.095 287 F HA -0.232 4.297 4.527 0.003 0.000 0.298 287 F C 2.184 177.952 175.800 -0.054 0.000 1.104 287 F CA 1.519 59.530 58.000 0.020 0.000 1.232 287 F CB 0.062 39.050 39.000 -0.020 0.000 0.987 287 F HN -0.007 nan 8.300 nan 0.000 0.475 288 R N -0.049 120.594 120.500 0.237 0.000 2.115 288 R HA -0.059 4.283 4.340 0.003 0.000 0.230 288 R C 2.342 178.614 176.300 -0.047 0.000 1.111 288 R CA 1.235 57.406 56.100 0.119 0.000 0.976 288 R CB -1.377 29.008 30.300 0.141 0.000 0.870 288 R HN 0.284 nan 8.270 nan 0.000 0.445 289 S N 0.724 116.378 115.700 -0.077 0.000 2.383 289 S HA -0.052 4.419 4.470 0.003 0.000 0.227 289 S C 2.143 176.615 174.600 -0.213 0.000 1.026 289 S CA 0.903 59.015 58.200 -0.145 0.000 0.981 289 S CB -0.101 63.023 63.200 -0.126 0.000 0.818 289 S HN 0.033 nan 8.310 nan 0.000 0.472 290 V N 2.005 121.741 119.914 -0.296 0.000 2.407 290 V HA -0.176 3.945 4.120 0.003 0.000 0.248 290 V C 2.270 178.170 176.094 -0.325 0.000 1.055 290 V CA 1.611 63.679 62.300 -0.386 0.000 1.049 290 V CB -0.594 30.853 31.823 -0.626 0.000 0.662 290 V HN 0.506 nan 8.190 nan 0.000 0.455 291 E N 0.341 120.353 120.200 -0.314 0.000 2.047 291 E HA -0.160 4.192 4.350 0.003 0.000 0.191 291 E C 2.383 178.905 176.600 -0.131 0.000 0.987 291 E CA 1.216 57.483 56.400 -0.223 0.000 0.799 291 E CB -0.379 29.222 29.700 -0.165 0.000 0.752 291 E HN 0.575 nan 8.360 nan 0.000 0.449 292 A N 1.257 124.015 122.820 -0.103 0.000 1.917 292 A HA -0.190 4.131 4.320 0.003 0.000 0.219 292 A C 2.534 180.088 177.584 -0.049 0.000 1.182 292 A CA 1.399 53.410 52.037 -0.044 0.000 0.633 292 A CB -0.860 18.089 19.000 -0.085 0.000 0.819 292 A HN 0.128 nan 8.150 nan 0.000 0.448 293 V N -0.096 119.748 119.914 -0.117 0.000 2.332 293 V HA -0.279 3.842 4.120 0.003 0.000 0.248 293 V C 2.749 178.795 176.094 -0.080 0.000 1.055 293 V CA 2.160 64.394 62.300 -0.110 0.000 1.038 293 V CB -0.670 31.062 31.823 -0.152 0.000 0.651 293 V HN 0.561 nan 8.190 nan 0.000 0.450 294 Q N -0.331 119.408 119.800 -0.101 0.000 2.123 294 Q HA -0.154 4.188 4.340 0.003 0.000 0.199 294 Q C 2.211 178.161 176.000 -0.084 0.000 0.966 294 Q CA 1.358 57.105 55.803 -0.093 0.000 0.845 294 Q CB -0.251 28.418 28.738 -0.116 0.000 0.907 294 Q HN 0.727 nan 8.270 nan 0.000 0.439 295 E N 0.263 120.414 120.200 -0.081 0.000 2.106 295 E HA -0.091 4.260 4.350 0.003 0.000 0.192 295 E C 2.030 178.567 176.600 -0.104 0.000 0.984 295 E CA 0.661 56.975 56.400 -0.144 0.000 0.806 295 E CB -0.057 29.569 29.700 -0.123 0.000 0.750 295 E HN 0.285 nan 8.360 nan 0.000 0.458 296 I N 0.827 121.454 120.570 0.094 0.000 2.315 296 I HA -0.225 3.947 4.170 0.003 0.000 0.248 296 I C 2.261 178.420 176.117 0.071 0.000 1.117 296 I CA 0.975 62.395 61.300 0.200 0.000 1.404 296 I CB -0.231 37.857 38.000 0.148 0.000 1.071 296 I HN 0.084 nan 8.210 nan 0.000 0.419 297 T N -0.088 114.463 114.554 -0.005 0.000 2.788 297 T HA -0.238 4.114 4.350 0.003 0.000 0.268 297 T C 1.812 176.477 174.700 -0.059 0.000 1.044 297 T CA 1.590 63.669 62.100 -0.035 0.000 1.139 297 T CB -0.187 68.668 68.868 -0.023 0.000 0.867 297 T HN 0.461 nan 8.240 nan 0.000 0.454 298 E N -0.310 119.850 120.200 -0.066 0.000 2.046 298 E HA -0.142 4.210 4.350 0.003 0.000 0.190 298 E C 2.034 178.580 176.600 -0.088 0.000 0.982 298 E CA 0.656 57.008 56.400 -0.080 0.000 0.800 298 E CB -0.233 29.401 29.700 -0.110 0.000 0.756 298 E HN 0.568 nan 8.360 nan 0.000 0.449 299 Y N 1.146 121.325 120.300 -0.202 0.000 2.151 299 Y HA -0.255 4.296 4.550 0.003 0.000 0.284 299 Y C 2.052 177.870 175.900 -0.135 0.000 1.166 299 Y CA 1.828 59.835 58.100 -0.155 0.000 1.163 299 Y CB -0.702 37.708 38.460 -0.084 0.000 0.974 299 Y HN 0.150 nan 8.280 nan 0.000 0.511 300 A N 0.497 123.122 122.820 -0.325 0.000 1.908 300 A HA -0.238 4.084 4.320 0.003 0.000 0.218 300 A C 2.201 179.378 177.584 -0.678 0.000 1.181 300 A CA 2.070 53.683 52.037 -0.707 0.000 0.627 300 A CB -0.639 17.806 19.000 -0.926 0.000 0.818 300 A HN 0.549 nan 8.150 nan 0.000 0.445 301 K N 0.461 120.683 120.400 -0.296 0.000 2.360 301 K HA -0.097 4.225 4.320 0.003 0.000 0.201 301 K C 1.912 178.507 176.600 -0.008 0.000 1.046 301 K CA 1.358 57.651 56.287 0.010 0.000 0.945 301 K CB -0.164 32.366 32.500 0.050 0.000 0.750 301 K HN 0.682 nan 8.250 nan 0.000 0.464 302 S N 0.277 115.899 115.700 -0.130 0.000 2.548 302 S HA 0.108 4.580 4.470 0.003 0.000 0.215 302 S C 0.731 175.338 174.600 0.011 0.000 0.976 302 S CA -0.363 57.820 58.200 -0.028 0.000 0.908 302 S CB -0.216 62.935 63.200 -0.082 0.000 0.781 302 S HN 0.078 nan 8.310 nan 0.000 0.519 303 I N 3.360 123.847 120.570 -0.138 0.000 2.452 303 I HA 0.244 4.416 4.170 0.003 0.000 0.287 303 I C -2.455 173.672 176.117 0.016 0.000 1.079 303 I CA -2.354 58.897 61.300 -0.082 0.000 1.387 303 I CB 0.458 38.377 38.000 -0.135 0.000 1.404 303 I HN -0.033 nan 8.210 nan 0.000 0.522 304 P HA -0.018 nan 4.420 nan 0.000 0.260 304 P C 0.856 178.169 177.300 0.022 0.000 1.185 304 P CA 0.878 63.951 63.100 -0.044 0.000 0.763 304 P CB 0.496 32.130 31.700 -0.110 0.000 0.776 305 G N 2.790 111.610 108.800 0.033 0.000 2.234 305 G HA2 -0.379 3.583 3.960 0.003 0.000 0.235 305 G HA3 -0.379 3.583 3.960 0.003 0.000 0.235 305 G C 0.855 175.788 174.900 0.055 0.000 0.997 305 G CA 0.172 45.292 45.100 0.034 0.000 0.623 305 G HN 0.483 nan 8.290 nan 0.000 0.514 306 F N 2.345 122.279 119.950 -0.027 0.000 2.046 306 F HA -0.074 4.454 4.527 0.002 0.000 0.297 306 F C 2.804 178.595 175.800 -0.016 0.000 1.123 306 F CA 3.418 61.406 58.000 -0.020 0.000 1.199 306 F CB -0.449 38.532 39.000 -0.031 0.000 0.972 306 F HN 0.495 nan 8.300 nan 0.000 0.474 307 V N -1.716 118.212 119.914 0.024 0.000 2.913 307 V HA -0.205 3.917 4.120 0.003 0.000 0.260 307 V C 1.409 177.433 176.094 -0.116 0.000 1.098 307 V CA 2.183 64.442 62.300 -0.068 0.000 1.121 307 V CB -1.516 30.338 31.823 0.051 0.000 0.714 307 V HN 0.450 nan 8.190 nan 0.000 0.487 308 N N 0.198 118.842 118.700 -0.093 0.000 2.461 308 N HA 0.261 5.003 4.740 0.003 0.000 0.188 308 N C 0.308 175.752 175.510 -0.110 0.000 1.134 308 N CA -0.108 52.895 53.050 -0.078 0.000 0.878 308 N CB -0.029 38.432 38.487 -0.043 0.000 0.972 308 N HN 0.475 nan 8.380 nan 0.000 0.456 309 L N 0.403 121.512 121.223 -0.190 0.000 2.421 309 L HA 0.108 4.450 4.340 0.003 0.000 0.263 309 L C 0.771 177.540 176.870 -0.169 0.000 1.122 309 L CA -0.685 54.042 54.840 -0.190 0.000 0.804 309 L CB 0.476 42.365 42.059 -0.283 0.000 1.150 309 L HN 0.167 nan 8.230 nan 0.000 0.457 310 D N 1.026 121.355 120.400 -0.118 0.000 2.648 310 D HA -0.106 4.535 4.640 0.003 0.000 0.229 310 D C 0.892 177.126 176.300 -0.110 0.000 1.119 310 D CA -0.147 53.800 54.000 -0.089 0.000 0.850 310 D CB 0.989 41.752 40.800 -0.062 0.000 1.169 310 D HN 0.301 nan 8.370 nan 0.000 0.489 311 L N 5.038 126.209 121.223 -0.086 0.000 2.042 311 L HA -0.229 4.112 4.340 0.003 0.000 0.210 311 L C 2.314 179.149 176.870 -0.059 0.000 1.076 311 L CA 1.341 56.133 54.840 -0.081 0.000 0.749 311 L CB -0.859 41.170 42.059 -0.050 0.000 0.893 311 L HN 0.534 nan 8.230 nan 0.000 0.432 312 N N -0.317 118.360 118.700 -0.037 0.000 2.149 312 N HA -0.194 4.548 4.740 0.003 0.000 0.188 312 N C 1.444 176.951 175.510 -0.006 0.000 1.019 312 N CA 1.521 54.564 53.050 -0.013 0.000 0.857 312 N CB -0.262 38.222 38.487 -0.005 0.000 0.997 312 N HN 0.384 nan 8.380 nan 0.000 0.426 313 D N 1.078 121.459 120.400 -0.032 0.000 2.144 313 D HA -0.086 4.555 4.640 0.003 0.000 0.200 313 D C 2.039 178.319 176.300 -0.033 0.000 0.978 313 D CA 0.756 54.740 54.000 -0.025 0.000 0.833 313 D CB -0.166 40.602 40.800 -0.054 0.000 0.961 313 D HN 0.373 nan 8.370 nan 0.000 0.470 314 Q N 0.076 119.798 119.800 -0.129 0.000 2.061 314 Q HA -0.113 4.229 4.340 0.003 0.000 0.204 314 Q C 2.332 178.390 176.000 0.098 0.000 0.984 314 Q CA 1.045 56.748 55.803 -0.168 0.000 0.846 314 Q CB -0.092 28.453 28.738 -0.321 0.000 0.902 314 Q HN 0.176 nan 8.270 nan 0.000 0.421 315 V N 0.598 120.546 119.914 0.056 0.000 2.343 315 V HA -0.252 3.870 4.120 0.003 0.000 0.247 315 V C 2.193 178.345 176.094 0.097 0.000 1.051 315 V CA 2.126 64.471 62.300 0.075 0.000 1.036 315 V CB -0.790 31.054 31.823 0.036 0.000 0.654 315 V HN 0.442 nan 8.190 nan 0.000 0.451 316 T N 0.388 115.011 114.554 0.115 0.000 2.746 316 T HA -0.111 4.241 4.350 0.003 0.000 0.267 316 T C 1.888 176.755 174.700 0.279 0.000 1.039 316 T CA 1.468 63.690 62.100 0.203 0.000 1.142 316 T CB -0.280 68.701 68.868 0.187 0.000 0.866 316 T HN 0.299 nan 8.240 nan 0.000 0.444 317 L N 0.209 121.566 121.223 0.224 0.000 2.083 317 L HA -0.076 4.266 4.340 0.003 0.000 0.209 317 L C 2.312 179.319 176.870 0.229 0.000 1.083 317 L CA 0.712 55.701 54.840 0.248 0.000 0.752 317 L CB -0.463 41.773 42.059 0.294 0.000 0.899 317 L HN 0.222 nan 8.230 nan 0.000 0.433 318 L N -0.114 121.233 121.223 0.207 0.000 2.109 318 L HA -0.152 4.190 4.340 0.003 0.000 0.207 318 L C 2.500 179.410 176.870 0.066 0.000 1.086 318 L CA 1.541 56.457 54.840 0.126 0.000 0.760 318 L CB -0.913 41.218 42.059 0.119 0.000 0.910 318 L HN 0.189 nan 8.230 nan 0.000 0.437 319 K N -1.041 119.377 120.400 0.030 0.000 2.063 319 K HA -0.229 4.093 4.320 0.003 0.000 0.208 319 K C 1.929 178.416 176.600 -0.189 0.000 1.048 319 K CA 1.900 58.111 56.287 -0.126 0.000 0.928 319 K CB -0.198 32.142 32.500 -0.265 0.000 0.713 319 K HN 0.282 nan 8.250 nan 0.000 0.442 320 Y N -1.258 119.093 120.300 0.085 0.000 2.500 320 Y HA 0.172 4.724 4.550 0.004 0.000 0.270 320 Y C 2.093 178.043 175.900 0.084 0.000 1.134 320 Y CA 0.473 58.622 58.100 0.081 0.000 1.293 320 Y CB 0.602 39.092 38.460 0.050 0.000 1.063 320 Y HN 0.192 nan 8.280 nan 0.000 0.534 321 G N -1.111 107.801 108.800 0.186 0.000 2.796 321 G HA2 -0.071 3.890 3.960 0.003 0.000 0.210 321 G HA3 -0.071 3.890 3.960 0.003 0.000 0.210 321 G C 1.626 176.562 174.900 0.060 0.000 1.146 321 G CA 0.666 45.834 45.100 0.113 0.000 0.779 321 G HN 0.271 nan 8.290 nan 0.000 0.535 322 V N 0.824 120.765 119.914 0.045 0.000 2.287 322 V HA -0.235 3.887 4.120 0.003 0.000 0.248 322 V C 2.412 178.436 176.094 -0.118 0.000 1.053 322 V CA 2.737 65.003 62.300 -0.056 0.000 1.027 322 V CB -0.639 31.114 31.823 -0.117 0.000 0.646 322 V HN 0.498 nan 8.190 nan 0.000 0.447 323 H N 0.263 119.305 119.070 -0.047 0.000 2.387 323 H HA -0.090 4.468 4.556 0.003 0.000 0.299 323 H C 2.359 177.652 175.328 -0.058 0.000 1.090 323 H CA 2.147 58.159 56.048 -0.061 0.000 1.332 323 H CB -0.085 29.734 29.762 0.096 0.000 1.386 323 H HN 0.570 nan 8.280 nan 0.000 0.516 324 E N 0.085 120.348 120.200 0.105 0.000 2.072 324 E HA -0.130 4.222 4.350 0.003 0.000 0.191 324 E C 2.038 178.600 176.600 -0.062 0.000 0.985 324 E CA 1.079 57.494 56.400 0.025 0.000 0.801 324 E CB -0.024 29.677 29.700 0.001 0.000 0.750 324 E HN 0.449 nan 8.360 nan 0.000 0.452 325 I N 0.819 121.334 120.570 -0.092 0.000 2.252 325 I HA -0.260 3.912 4.170 0.003 0.000 0.245 325 I C 2.303 178.304 176.117 -0.193 0.000 1.102 325 I CA 0.915 62.136 61.300 -0.133 0.000 1.385 325 I CB -0.148 37.790 38.000 -0.103 0.000 1.064 325 I HN 0.105 nan 8.210 nan 0.000 0.414 326 I N -0.297 120.110 120.570 -0.272 0.000 2.179 326 I HA -0.331 3.841 4.170 0.003 0.000 0.242 326 I C 2.419 178.271 176.117 -0.442 0.000 1.088 326 I CA 1.728 62.783 61.300 -0.408 0.000 1.357 326 I CB -0.386 37.271 38.000 -0.572 0.000 1.051 326 I HN 0.153 nan 8.210 nan 0.000 0.409 327 Y N 0.707 120.895 120.300 -0.187 0.000 2.293 327 Y HA -0.199 4.353 4.550 0.003 0.000 0.291 327 Y C 2.831 178.642 175.900 -0.148 0.000 1.137 327 Y CA 1.348 59.319 58.100 -0.217 0.000 1.202 327 Y CB -1.253 36.999 38.460 -0.346 0.000 0.990 327 Y HN 0.127 nan 8.280 nan 0.000 0.537 328 T N -0.055 114.472 114.554 -0.045 0.000 2.674 328 T HA -0.200 4.151 4.350 0.003 0.000 0.265 328 T C 1.973 176.663 174.700 -0.017 0.000 1.039 328 T CA 1.723 63.775 62.100 -0.080 0.000 1.150 328 T CB -0.333 68.521 68.868 -0.022 0.000 0.864 328 T HN 0.271 nan 8.240 nan 0.000 0.427 329 M N 0.376 119.945 119.600 -0.051 0.000 2.319 329 M HA 0.095 4.577 4.480 0.003 0.000 0.265 329 M C 2.248 178.532 176.300 -0.028 0.000 1.068 329 M CA 0.940 56.211 55.300 -0.049 0.000 1.118 329 M CB -0.482 31.984 32.600 -0.224 0.000 1.395 329 M HN 0.170 nan 8.290 nan 0.000 0.435 330 L N 0.250 121.440 121.223 -0.054 0.000 2.079 330 L HA -0.214 4.128 4.340 0.003 0.000 0.210 330 L C 2.737 179.630 176.870 0.038 0.000 1.081 330 L CA 1.244 56.065 54.840 -0.032 0.000 0.752 330 L CB -0.474 41.552 42.059 -0.055 0.000 0.896 330 L HN 0.310 nan 8.230 nan 0.000 0.433 331 A N -1.229 121.649 122.820 0.096 0.000 1.978 331 A HA -0.211 4.111 4.320 0.003 0.000 0.220 331 A C 2.363 180.047 177.584 0.168 0.000 1.170 331 A CA 1.985 54.116 52.037 0.157 0.000 0.636 331 A CB -0.529 18.622 19.000 0.251 0.000 0.810 331 A HN 0.447 nan 8.150 nan 0.000 0.448 332 S N -0.473 115.324 115.700 0.160 0.000 2.442 332 S HA -0.007 4.465 4.470 0.003 0.000 0.236 332 S C 1.312 175.984 174.600 0.121 0.000 1.007 332 S CA 1.158 59.446 58.200 0.147 0.000 0.965 332 S CB -0.263 63.020 63.200 0.137 0.000 0.773 332 S HN 0.560 nan 8.310 nan 0.000 0.504 333 L N -0.142 121.145 121.223 0.106 0.000 2.640 333 L HA 0.365 4.707 4.340 0.003 0.000 0.230 333 L C 0.154 177.118 176.870 0.156 0.000 1.123 333 L CA 0.035 54.946 54.840 0.118 0.000 0.900 333 L CB -0.154 41.957 42.059 0.086 0.000 1.146 333 L HN 0.217 nan 8.230 nan 0.000 0.484 334 M N 0.363 120.054 119.600 0.152 0.000 2.598 334 M HA 0.359 4.841 4.480 0.003 0.000 0.317 334 M C -0.517 175.926 176.300 0.239 0.000 1.179 334 M CA -0.253 55.168 55.300 0.201 0.000 0.936 334 M CB 2.299 34.960 32.600 0.102 0.000 1.713 334 M HN 0.128 nan 8.290 nan 0.000 0.460 335 N N -0.253 118.640 118.700 0.320 0.000 2.831 335 N HA 0.439 5.181 4.740 0.003 0.000 0.276 335 N C -0.622 175.069 175.510 0.301 0.000 1.416 335 N CA -1.010 52.195 53.050 0.259 0.000 0.799 335 N CB 1.645 40.267 38.487 0.224 0.000 1.554 335 N HN 0.504 nan 8.380 nan 0.000 0.541 336 K N -0.708 119.812 120.400 0.200 0.000 2.515 336 K HA -0.028 4.294 4.320 0.003 0.000 0.196 336 K C -0.248 176.392 176.600 0.067 0.000 1.038 336 K CA 0.920 57.294 56.287 0.146 0.000 0.967 336 K CB -0.076 32.477 32.500 0.088 0.000 0.780 336 K HN 0.463 nan 8.250 nan 0.000 0.483 337 D N -0.225 120.258 120.400 0.139 0.000 2.469 337 D HA 0.135 4.777 4.640 0.003 0.000 0.213 337 D C 0.580 176.983 176.300 0.172 0.000 1.135 337 D CA 0.273 54.342 54.000 0.115 0.000 0.834 337 D CB 1.451 42.360 40.800 0.182 0.000 1.009 337 D HN 0.264 nan 8.370 nan 0.000 0.507 338 G N 0.076 109.034 108.800 0.263 0.000 2.320 338 G HA2 0.311 4.272 3.960 0.003 0.000 0.297 338 G HA3 0.311 4.272 3.960 0.003 0.000 0.297 338 G C -2.147 172.881 174.900 0.212 0.000 1.344 338 G CA -0.460 44.655 45.100 0.025 0.000 0.851 338 G HN 0.022 nan 8.290 nan 0.000 0.567 339 V N 0.564 120.420 119.914 -0.096 0.000 2.656 339 V HA 0.733 4.855 4.120 0.003 0.000 0.307 339 V C -0.109 176.007 176.094 0.037 0.000 1.051 339 V CA -0.934 61.407 62.300 0.068 0.000 0.893 339 V CB 1.350 33.203 31.823 0.050 0.000 0.999 339 V HN 0.810 nan 8.190 nan 0.000 0.426 340 L N 6.790 128.143 121.223 0.215 0.000 2.416 340 L HA 0.380 4.722 4.340 0.003 0.000 0.272 340 L C -0.006 176.951 176.870 0.145 0.000 1.161 340 L CA 0.157 55.145 54.840 0.246 0.000 0.845 340 L CB 0.871 43.069 42.059 0.231 0.000 1.119 340 L HN 0.508 nan 8.230 nan 0.000 0.464 341 I N 1.758 122.416 120.570 0.147 0.000 3.108 341 I HA 0.188 4.359 4.170 0.003 0.000 0.312 341 I C 0.555 176.746 176.117 0.124 0.000 1.095 341 I CA -0.451 60.920 61.300 0.119 0.000 1.000 341 I CB 2.088 40.153 38.000 0.109 0.000 1.229 341 I HN 0.712 nan 8.210 nan 0.000 0.454 342 S N 3.641 119.412 115.700 0.118 0.000 3.524 342 S HA -0.207 4.264 4.470 0.003 0.000 0.377 342 S C 0.685 175.346 174.600 0.101 0.000 0.949 342 S CA 1.676 59.946 58.200 0.116 0.000 1.264 342 S CB -1.146 62.124 63.200 0.116 0.000 0.918 342 S HN 0.930 nan 8.310 nan 0.000 0.517 343 E N -0.868 119.387 120.200 0.091 0.000 3.070 343 E HA -0.196 4.155 4.350 0.003 0.000 0.285 343 E C 1.129 177.779 176.600 0.083 0.000 0.972 343 E CA 2.292 58.738 56.400 0.076 0.000 0.915 343 E CB -1.596 28.145 29.700 0.067 0.000 1.466 343 E HN 2.232 nan 8.360 nan 0.000 0.432 344 G N -1.165 107.697 108.800 0.103 0.000 2.179 344 G HA2 -0.392 3.569 3.960 0.003 0.000 0.260 344 G HA3 -0.392 3.569 3.960 0.003 0.000 0.260 344 G C 0.737 175.713 174.900 0.127 0.000 0.977 344 G CA 0.499 45.670 45.100 0.119 0.000 0.641 344 G HN 0.313 nan 8.290 nan 0.000 0.533 345 Q N 0.292 120.163 119.800 0.119 0.000 2.436 345 Q HA 0.243 4.585 4.340 0.003 0.000 0.209 345 Q C 1.468 177.572 176.000 0.172 0.000 0.965 345 Q CA 1.307 57.184 55.803 0.124 0.000 0.910 345 Q CB -0.036 28.761 28.738 0.098 0.000 0.980 345 Q HN 0.954 nan 8.270 nan 0.000 0.491 346 G N -0.698 108.216 108.800 0.191 0.000 2.658 346 G HA2 0.571 4.532 3.960 0.003 0.000 0.292 346 G HA3 0.571 4.532 3.960 0.003 0.000 0.292 346 G C -1.823 173.258 174.900 0.302 0.000 1.320 346 G CA -0.572 44.676 45.100 0.246 0.000 0.933 346 G HN 0.054 nan 8.290 nan 0.000 0.476 347 F N 0.601 120.622 119.950 0.119 0.000 2.653 347 F HA 0.631 5.160 4.527 0.003 0.000 0.327 347 F C -0.642 175.229 175.800 0.118 0.000 1.195 347 F CA -0.982 57.084 58.000 0.110 0.000 0.993 347 F CB 2.128 41.175 39.000 0.079 0.000 1.259 347 F HN 0.395 nan 8.300 nan 0.000 0.478 348 M N 6.598 125.963 119.600 -0.392 0.000 2.066 348 M HA 0.293 4.774 4.480 0.003 0.000 0.340 348 M C -0.038 176.033 176.300 -0.383 0.000 1.053 348 M CA -0.573 54.610 55.300 -0.195 0.000 0.983 348 M CB 1.156 33.783 32.600 0.045 0.000 1.520 348 M HN 0.792 nan 8.290 nan 0.000 0.428 349 T N 1.072 115.509 114.554 -0.195 0.000 2.932 349 T HA 0.100 4.451 4.350 0.003 0.000 0.312 349 T C 0.994 175.679 174.700 -0.025 0.000 1.071 349 T CA -0.153 61.888 62.100 -0.098 0.000 1.128 349 T CB 0.899 69.846 68.868 0.131 0.000 0.984 349 T HN 0.923 nan 8.240 nan 0.000 0.549 350 R N 0.877 121.271 120.500 -0.176 0.000 2.096 350 R HA -0.126 4.216 4.340 0.003 0.000 0.235 350 R C 2.322 178.513 176.300 -0.181 0.000 1.127 350 R CA 1.434 57.263 56.100 -0.453 0.000 0.968 350 R CB -0.281 29.517 30.300 -0.836 0.000 0.861 350 R HN 0.892 nan 8.270 nan 0.000 0.440 351 E N 0.341 120.509 120.200 -0.052 0.000 2.031 351 E HA -0.236 4.116 4.350 0.003 0.000 0.193 351 E C 1.702 178.366 176.600 0.107 0.000 0.994 351 E CA 1.396 57.813 56.400 0.028 0.000 0.800 351 E CB -0.423 29.317 29.700 0.066 0.000 0.752 351 E HN 0.331 nan 8.360 nan 0.000 0.447 352 F N 1.681 121.640 119.950 0.016 0.000 2.069 352 F HA -0.194 4.334 4.527 0.003 0.000 0.298 352 F C 2.349 178.175 175.800 0.044 0.000 1.113 352 F CA 1.536 59.557 58.000 0.035 0.000 1.214 352 F CB -0.676 38.343 39.000 0.032 0.000 0.978 352 F HN 0.005 nan 8.300 nan 0.000 0.474 353 L N 0.154 121.335 121.223 -0.070 0.000 2.042 353 L HA -0.267 4.074 4.340 0.003 0.000 0.210 353 L C 2.572 179.408 176.870 -0.056 0.000 1.076 353 L CA 2.055 56.832 54.840 -0.105 0.000 0.749 353 L CB -0.756 41.401 42.059 0.163 0.000 0.893 353 L HN 0.156 nan 8.230 nan 0.000 0.432 354 K N 0.012 120.406 120.400 -0.010 0.000 2.217 354 K HA -0.126 4.196 4.320 0.003 0.000 0.202 354 K C 2.226 178.819 176.600 -0.012 0.000 1.051 354 K CA 1.180 57.475 56.287 0.014 0.000 0.952 354 K CB 0.058 32.561 32.500 0.006 0.000 0.736 354 K HN 0.307 nan 8.250 nan 0.000 0.453 355 S N 0.417 116.090 115.700 -0.046 0.000 2.515 355 S HA -0.012 4.460 4.470 0.003 0.000 0.231 355 S C 0.849 175.410 174.600 -0.065 0.000 0.987 355 S CA -0.082 58.099 58.200 -0.032 0.000 0.936 355 S CB -0.509 62.699 63.200 0.013 0.000 0.766 355 S HN 0.173 nan 8.310 nan 0.000 0.528 356 L N 1.889 123.036 121.223 -0.125 0.000 2.479 356 L HA 0.182 4.524 4.340 0.003 0.000 0.270 356 L C 1.334 178.208 176.870 0.006 0.000 1.236 356 L CA -0.627 54.155 54.840 -0.096 0.000 0.823 356 L CB 0.156 42.152 42.059 -0.105 0.000 1.098 356 L HN 0.217 nan 8.230 nan 0.000 0.500 357 R N 0.799 121.323 120.500 0.039 0.000 2.890 357 R HA -0.152 4.189 4.340 0.003 0.000 0.271 357 R C 1.141 177.472 176.300 0.051 0.000 0.983 357 R CA -0.128 56.006 56.100 0.056 0.000 1.145 357 R CB 0.065 30.418 30.300 0.088 0.000 1.050 357 R HN 0.423 nan 8.270 nan 0.000 0.465 358 K N 1.123 121.535 120.400 0.021 0.000 2.059 358 K HA -0.173 4.149 4.320 0.003 0.000 0.212 358 K C -0.875 175.709 176.600 -0.026 0.000 1.050 358 K CA 2.039 58.326 56.287 -0.000 0.000 0.927 358 K CB -1.158 31.334 32.500 -0.014 0.000 0.714 358 K HN 0.455 nan 8.250 nan 0.000 0.447 359 P HA -0.101 nan 4.420 nan 0.000 0.213 359 P C 0.939 178.080 177.300 -0.266 0.000 1.170 359 P CA 1.231 64.177 63.100 -0.255 0.000 0.893 359 P CB 0.009 31.431 31.700 -0.463 0.000 0.784 360 F N -0.670 119.241 119.950 -0.064 0.000 2.558 360 F HA 0.136 4.665 4.527 0.003 0.000 0.298 360 F C 2.415 178.247 175.800 0.054 0.000 1.119 360 F CA 1.111 59.078 58.000 -0.055 0.000 1.451 360 F CB -1.400 37.514 39.000 -0.142 0.000 1.091 360 F HN -0.067 nan 8.300 nan 0.000 0.563 361 G N 0.247 109.154 108.800 0.178 0.000 2.422 361 G HA2 -0.222 3.740 3.960 0.003 0.000 0.218 361 G HA3 -0.222 3.740 3.960 0.003 0.000 0.218 361 G C 0.602 175.593 174.900 0.152 0.000 1.140 361 G CA 0.964 46.140 45.100 0.127 0.000 0.775 361 G HN 0.442 nan 8.290 nan 0.000 0.545 362 D N -1.177 119.314 120.400 0.150 0.000 2.491 362 D HA 0.194 4.836 4.640 0.003 0.000 0.228 362 D C 1.093 177.511 176.300 0.196 0.000 1.183 362 D CA -0.696 53.387 54.000 0.137 0.000 0.827 362 D CB -0.009 40.837 40.800 0.076 0.000 0.989 362 D HN 0.223 nan 8.370 nan 0.000 0.494 363 F N 0.587 120.602 119.950 0.109 0.000 2.317 363 F HA 0.192 4.721 4.527 0.003 0.000 0.290 363 F C 1.733 177.624 175.800 0.152 0.000 1.075 363 F CA 0.820 58.910 58.000 0.150 0.000 1.380 363 F CB 0.287 39.431 39.000 0.239 0.000 1.093 363 F HN -0.100 nan 8.300 nan 0.000 0.524 364 M N -0.559 119.217 119.600 0.293 0.000 2.461 364 M HA 0.057 4.539 4.480 0.003 0.000 0.255 364 M C 1.762 178.229 176.300 0.279 0.000 1.137 364 M CA 0.467 55.885 55.300 0.196 0.000 1.086 364 M CB -0.602 32.196 32.600 0.330 0.000 1.356 364 M HN 0.024 nan 8.290 nan 0.000 0.487 365 E N 1.112 121.501 120.200 0.315 0.000 2.058 365 E HA -0.128 4.224 4.350 0.003 0.000 0.194 365 E C -0.702 176.033 176.600 0.224 0.000 0.997 365 E CA 1.575 58.177 56.400 0.336 0.000 0.801 365 E CB -1.352 28.455 29.700 0.178 0.000 0.746 365 E HN 0.317 nan 8.360 nan 0.000 0.450 366 P HA -0.148 nan 4.420 nan 0.000 0.219 366 P C 0.995 178.296 177.300 0.001 0.000 1.146 366 P CA 1.290 64.401 63.100 0.018 0.000 0.808 366 P CB 0.057 31.715 31.700 -0.070 0.000 0.779 367 K N -0.694 119.661 120.400 -0.075 0.000 2.103 367 K HA -0.039 4.283 4.320 0.003 0.000 0.204 367 K C 2.141 178.739 176.600 -0.004 0.000 1.052 367 K CA 0.968 57.185 56.287 -0.117 0.000 0.945 367 K CB -1.263 31.095 32.500 -0.236 0.000 0.722 367 K HN 0.192 nan 8.250 nan 0.000 0.443 368 F N 2.364 122.370 119.950 0.093 0.000 2.134 368 F HA -0.124 4.405 4.527 0.003 0.000 0.299 368 F C 2.359 178.217 175.800 0.097 0.000 1.097 368 F CA 1.338 59.397 58.000 0.098 0.000 1.264 368 F CB -0.365 38.681 39.000 0.076 0.000 1.001 368 F HN 0.145 nan 8.300 nan 0.000 0.479 369 E N -0.729 119.635 120.200 0.272 0.000 2.077 369 E HA -0.242 4.110 4.350 0.003 0.000 0.193 369 E C 2.111 178.809 176.600 0.162 0.000 0.989 369 E CA 1.398 57.907 56.400 0.182 0.000 0.800 369 E CB -0.490 29.296 29.700 0.142 0.000 0.746 369 E HN 0.398 nan 8.360 nan 0.000 0.452 370 F N 1.751 121.726 119.950 0.043 0.000 2.102 370 F HA -0.192 4.336 4.527 0.002 0.000 0.298 370 F C 2.252 178.107 175.800 0.091 0.000 1.105 370 F CA 1.513 59.531 58.000 0.031 0.000 1.239 370 F CB -0.457 38.514 39.000 -0.048 0.000 0.991 370 F HN -0.060 nan 8.300 nan 0.000 0.474 371 A N 0.130 122.995 122.820 0.076 0.000 1.892 371 A HA -0.182 4.140 4.320 0.003 0.000 0.218 371 A C 2.346 179.949 177.584 0.033 0.000 1.188 371 A CA 2.273 54.340 52.037 0.050 0.000 0.631 371 A CB -1.505 17.570 19.000 0.126 0.000 0.822 371 A HN 0.311 nan 8.150 nan 0.000 0.447 372 V N 0.035 119.990 119.914 0.070 0.000 2.287 372 V HA -0.327 3.795 4.120 0.003 0.000 0.248 372 V C 2.524 178.610 176.094 -0.013 0.000 1.053 372 V CA 2.581 64.915 62.300 0.057 0.000 1.027 372 V CB -0.696 31.178 31.823 0.085 0.000 0.646 372 V HN 0.588 nan 8.190 nan 0.000 0.447 373 K N -0.987 119.381 120.400 -0.055 0.000 2.025 373 K HA -0.147 4.175 4.320 0.003 0.000 0.207 373 K C 2.108 178.622 176.600 -0.144 0.000 1.049 373 K CA 1.702 57.934 56.287 -0.091 0.000 0.933 373 K CB -0.396 32.052 32.500 -0.086 0.000 0.714 373 K HN 0.375 nan 8.250 nan 0.000 0.438 374 F N 2.994 122.683 119.950 -0.436 0.000 2.126 374 F HA -0.230 4.298 4.527 0.002 0.000 0.299 374 F C 1.659 177.315 175.800 -0.240 0.000 1.096 374 F CA 1.525 59.259 58.000 -0.444 0.000 1.255 374 F CB -0.223 38.349 39.000 -0.714 0.000 0.997 374 F HN 0.047 nan 8.300 nan 0.000 0.479 375 N N 0.531 119.157 118.700 -0.124 0.000 2.453 375 N HA -0.081 4.660 4.740 0.003 0.000 0.183 375 N C 1.840 177.249 175.510 -0.169 0.000 1.041 375 N CA 0.995 53.963 53.050 -0.138 0.000 0.900 375 N CB -0.585 37.904 38.487 0.002 0.000 0.961 375 N HN 0.405 nan 8.380 nan 0.000 0.443 376 A N 0.540 123.262 122.820 -0.162 0.000 2.121 376 A HA 0.001 4.323 4.320 0.003 0.000 0.218 376 A C 2.060 179.530 177.584 -0.189 0.000 1.154 376 A CA 0.559 52.515 52.037 -0.136 0.000 0.679 376 A CB -0.442 18.494 19.000 -0.106 0.000 0.795 376 A HN 0.232 nan 8.150 nan 0.000 0.458 377 L N -0.988 120.054 121.223 -0.301 0.000 2.478 377 L HA -0.013 4.329 4.340 0.003 0.000 0.223 377 L C 0.286 176.956 176.870 -0.334 0.000 1.140 377 L CA 0.378 55.003 54.840 -0.358 0.000 0.842 377 L CB -0.618 41.123 42.059 -0.530 0.000 0.953 377 L HN 0.451 nan 8.230 nan 0.000 0.452 378 E N 0.536 120.586 120.200 -0.250 0.000 2.269 378 E HA -0.225 4.126 4.350 0.003 0.000 0.223 378 E C -0.391 176.140 176.600 -0.114 0.000 1.244 378 E CA -0.054 56.261 56.400 -0.141 0.000 0.713 378 E CB -1.083 28.579 29.700 -0.063 0.000 1.178 378 E HN 0.169 nan 8.360 nan 0.000 0.370 379 L N 1.235 122.332 121.223 -0.210 0.000 2.436 379 L HA 0.195 4.537 4.340 0.003 0.000 0.265 379 L C 0.861 177.739 176.870 0.014 0.000 1.168 379 L CA 0.488 55.258 54.840 -0.117 0.000 0.815 379 L CB 0.605 42.523 42.059 -0.234 0.000 1.109 379 L HN 0.175 nan 8.230 nan 0.000 0.462 380 D N -1.237 119.210 120.400 0.078 0.000 2.525 380 D HA 0.237 4.879 4.640 0.003 0.000 0.249 380 D C 0.315 176.663 176.300 0.080 0.000 1.072 380 D CA -0.573 53.474 54.000 0.077 0.000 1.067 380 D CB 0.480 41.314 40.800 0.057 0.000 1.282 380 D HN 0.398 nan 8.370 nan 0.000 0.587 381 D N -0.423 120.063 120.400 0.143 0.000 2.158 381 D HA -0.195 4.447 4.640 0.003 0.000 0.197 381 D C 1.928 178.272 176.300 0.073 0.000 0.995 381 D CA 2.125 56.223 54.000 0.164 0.000 0.846 381 D CB -0.207 40.884 40.800 0.485 0.000 0.941 381 D HN 0.497 nan 8.370 nan 0.000 0.456 382 S N 0.800 116.559 115.700 0.098 0.000 2.402 382 S HA -0.138 4.334 4.470 0.003 0.000 0.229 382 S C 1.492 176.098 174.600 0.010 0.000 1.021 382 S CA 0.891 59.088 58.200 -0.006 0.000 0.974 382 S CB -0.020 62.978 63.200 -0.337 0.000 0.800 382 S HN 0.099 nan 8.310 nan 0.000 0.484 383 D N 2.130 122.541 120.400 0.019 0.000 2.091 383 D HA 0.064 4.706 4.640 0.003 0.000 0.199 383 D C 2.099 178.443 176.300 0.074 0.000 0.980 383 D CA 0.946 54.984 54.000 0.063 0.000 0.831 383 D CB -0.529 40.324 40.800 0.088 0.000 0.987 383 D HN 0.347 nan 8.370 nan 0.000 0.460 384 L N 1.137 122.375 121.223 0.025 0.000 2.127 384 L HA -0.186 4.156 4.340 0.003 0.000 0.211 384 L C 2.593 179.410 176.870 -0.088 0.000 1.089 384 L CA 1.007 55.883 54.840 0.060 0.000 0.757 384 L CB -0.456 41.621 42.059 0.029 0.000 0.899 384 L HN -0.023 nan 8.230 nan 0.000 0.434 385 A N 0.475 123.081 122.820 -0.357 0.000 1.908 385 A HA -0.202 4.120 4.320 0.003 0.000 0.218 385 A C 2.149 179.813 177.584 0.134 0.000 1.181 385 A CA 1.657 53.516 52.037 -0.298 0.000 0.627 385 A CB -0.486 18.418 19.000 -0.161 0.000 0.818 385 A HN 0.332 nan 8.150 nan 0.000 0.445 386 I N -1.776 118.893 120.570 0.164 0.000 2.286 386 I HA -0.141 4.031 4.170 0.003 0.000 0.245 386 I C 2.366 178.646 176.117 0.272 0.000 1.104 386 I CA 1.153 62.587 61.300 0.224 0.000 1.397 386 I CB -1.511 36.607 38.000 0.196 0.000 1.072 386 I HN 0.376 nan 8.210 nan 0.000 0.417 387 F N 2.534 122.559 119.950 0.126 0.000 2.091 387 F HA -0.212 4.316 4.527 0.002 0.000 0.299 387 F C 2.427 178.314 175.800 0.144 0.000 1.103 387 F CA 1.526 59.613 58.000 0.144 0.000 1.228 387 F CB -0.582 38.513 39.000 0.157 0.000 0.984 387 F HN -0.082 nan 8.300 nan 0.000 0.477 388 I N 0.076 120.662 120.570 0.026 0.000 2.264 388 I HA -0.314 3.858 4.170 0.003 0.000 0.248 388 I C 2.638 178.787 176.117 0.053 0.000 1.111 388 I CA 1.206 62.471 61.300 -0.058 0.000 1.382 388 I CB -0.971 37.056 38.000 0.045 0.000 1.060 388 I HN 0.222 nan 8.210 nan 0.000 0.418 389 A N 0.374 123.310 122.820 0.195 0.000 1.930 389 A HA -0.124 4.198 4.320 0.003 0.000 0.217 389 A C 2.454 180.082 177.584 0.074 0.000 1.175 389 A CA 1.504 53.641 52.037 0.166 0.000 0.627 389 A CB -0.867 18.245 19.000 0.186 0.000 0.815 389 A HN 0.227 nan 8.150 nan 0.000 0.443 390 V N 0.401 120.350 119.914 0.058 0.000 2.295 390 V HA -0.294 3.827 4.120 0.003 0.000 0.246 390 V C 2.431 178.508 176.094 -0.027 0.000 1.049 390 V CA 2.105 64.434 62.300 0.049 0.000 1.024 390 V CB -0.686 31.205 31.823 0.112 0.000 0.648 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.391 120.079 120.570 -0.166 0.000 2.194 391 I HA -0.312 3.860 4.170 0.003 0.000 0.246 391 I C 2.280 178.375 176.117 -0.037 0.000 1.093 391 I CA 1.970 63.172 61.300 -0.164 0.000 1.355 391 I CB -0.354 37.467 38.000 -0.299 0.000 1.046 391 I HN 0.268 nan 8.210 nan 0.000 0.413 392 I N 0.075 120.642 120.570 -0.005 0.000 2.252 392 I HA -0.224 3.948 4.170 0.003 0.000 0.245 392 I C 1.197 177.375 176.117 0.102 0.000 1.102 392 I CA 0.845 62.173 61.300 0.046 0.000 1.385 392 I CB -0.071 37.930 38.000 0.002 0.000 1.064 392 I HN 0.153 nan 8.210 nan 0.000 0.414 393 L N 1.097 122.376 121.223 0.094 0.000 2.934 393 L HA 0.156 4.498 4.340 0.003 0.000 0.233 393 L C 1.461 178.379 176.870 0.080 0.000 1.358 393 L CA 0.449 55.359 54.840 0.117 0.000 1.233 393 L CB -1.003 41.125 42.059 0.116 0.000 1.594 393 L HN 0.157 nan 8.230 nan 0.000 0.439 394 S N 0.960 116.700 115.700 0.067 0.000 2.459 394 S HA 0.137 4.609 4.470 0.003 0.000 0.204 394 S C 1.596 176.218 174.600 0.036 0.000 1.102 394 S CA 1.523 59.749 58.200 0.043 0.000 1.258 394 S CB 0.149 63.367 63.200 0.030 0.000 1.033 394 S HN 0.696 nan 8.310 nan 0.000 0.398 395 G N 0.667 109.480 108.800 0.022 0.000 2.901 395 G HA2 -0.149 3.813 3.960 0.003 0.000 0.194 395 G HA3 -0.149 3.813 3.960 0.003 0.000 0.194 395 G C 0.244 175.136 174.900 -0.014 0.000 1.020 395 G CA 0.606 45.712 45.100 0.010 0.000 0.787 395 G HN 0.572 nan 8.290 nan 0.000 0.477 396 D N 0.844 121.229 120.400 -0.026 0.000 2.342 396 D HA 0.195 4.836 4.640 0.003 0.000 0.221 396 D C 0.807 177.042 176.300 -0.109 0.000 1.101 396 D CA -0.342 53.627 54.000 -0.053 0.000 0.837 396 D CB -0.028 40.748 40.800 -0.041 0.000 0.938 396 D HN 0.184 nan 8.370 nan 0.000 0.508 397 R N 2.189 122.615 120.500 -0.123 0.000 2.537 397 R HA 0.260 4.601 4.340 0.003 0.000 0.280 397 R C -2.095 174.032 176.300 -0.289 0.000 1.058 397 R CA -1.652 54.283 56.100 -0.275 0.000 1.057 397 R CB -0.501 29.699 30.300 -0.166 0.000 0.973 397 R HN 0.226 nan 8.270 nan 0.000 0.438 398 P HA 0.067 nan 4.420 nan 0.000 0.271 398 P C 0.484 177.705 177.300 -0.133 0.000 1.218 398 P CA 0.142 63.088 63.100 -0.256 0.000 0.780 398 P CB 0.719 32.263 31.700 -0.260 0.000 0.901 399 G N 1.277 110.047 108.800 -0.050 0.000 2.179 399 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 399 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 399 G C 0.122 175.027 174.900 0.008 0.000 0.977 399 G CA -0.160 44.942 45.100 0.004 0.000 0.641 399 G HN 0.470 nan 8.290 nan 0.000 0.533 400 L N 0.047 121.265 121.223 -0.009 0.000 2.483 400 L HA 0.309 4.650 4.340 0.003 0.000 0.276 400 L C 1.960 178.827 176.870 -0.006 0.000 1.213 400 L CA -0.138 54.701 54.840 -0.002 0.000 0.843 400 L CB 0.628 42.681 42.059 -0.009 0.000 1.107 400 L HN 0.114 nan 8.230 nan 0.000 0.487 401 L N 1.421 122.640 121.223 -0.006 0.000 2.470 401 L HA 0.170 4.512 4.340 0.003 0.000 0.219 401 L C 0.474 177.337 176.870 -0.012 0.000 1.071 401 L CA 0.319 55.154 54.840 -0.009 0.000 0.850 401 L CB 0.084 42.137 42.059 -0.010 0.000 1.040 401 L HN 0.610 nan 8.230 nan 0.000 0.475 402 N N -0.580 118.111 118.700 -0.015 0.000 2.707 402 N HA 0.137 4.878 4.740 0.003 0.000 0.249 402 N C 0.343 175.846 175.510 -0.013 0.000 1.299 402 N CA -0.056 52.985 53.050 -0.015 0.000 0.769 402 N CB 1.083 39.557 38.487 -0.021 0.000 1.236 402 N HN -0.238 nan 8.380 nan 0.000 0.524 403 V N 2.233 122.142 119.914 -0.008 0.000 2.490 403 V HA -0.196 3.926 4.120 0.003 0.000 0.250 403 V C 2.455 178.550 176.094 0.002 0.000 1.061 403 V CA 1.662 63.960 62.300 -0.003 0.000 1.064 403 V CB -0.411 31.410 31.823 -0.003 0.000 0.670 403 V HN 0.594 nan 8.190 nan 0.000 0.461 404 K N 1.036 121.436 120.400 -0.000 0.000 2.000 404 K HA -0.206 4.116 4.320 0.003 0.000 0.218 404 K C -0.015 176.588 176.600 0.006 0.000 1.053 404 K CA 2.366 58.654 56.287 0.003 0.000 0.946 404 K CB -1.251 31.249 32.500 0.000 0.000 0.723 404 K HN 0.439 nan 8.250 nan 0.000 0.446 405 P HA -0.155 nan 4.420 nan 0.000 0.220 405 P C 1.460 178.767 177.300 0.011 0.000 1.148 405 P CA 1.426 64.526 63.100 0.000 0.000 0.803 405 P CB -0.073 31.619 31.700 -0.014 0.000 0.782 406 I N 0.515 121.093 120.570 0.013 0.000 2.163 406 I HA -0.196 3.975 4.170 0.003 0.000 0.240 406 I C 2.523 178.666 176.117 0.042 0.000 1.081 406 I CA 1.542 62.861 61.300 0.033 0.000 1.353 406 I CB -0.724 37.294 38.000 0.030 0.000 1.054 406 I HN -0.060 nan 8.210 nan 0.000 0.407 407 E N 0.583 120.802 120.200 0.033 0.000 2.204 407 E HA -0.200 4.152 4.350 0.003 0.000 0.194 407 E C 1.506 178.129 176.600 0.040 0.000 0.989 407 E CA 0.921 57.343 56.400 0.037 0.000 0.824 407 E CB -0.092 29.625 29.700 0.028 0.000 0.756 407 E HN 0.478 nan 8.360 nan 0.000 0.477 408 D N 0.740 121.159 120.400 0.032 0.000 2.178 408 D HA -0.085 4.557 4.640 0.003 0.000 0.202 408 D C 1.963 178.286 176.300 0.038 0.000 0.974 408 D CA 0.769 54.787 54.000 0.030 0.000 0.841 408 D CB 0.018 40.830 40.800 0.020 0.000 0.953 408 D HN 0.218 nan 8.370 nan 0.000 0.478 409 I N 0.593 121.190 120.570 0.044 0.000 2.233 409 I HA -0.211 3.960 4.170 0.003 0.000 0.243 409 I C 2.615 178.772 176.117 0.067 0.000 1.093 409 I CA 0.750 62.082 61.300 0.054 0.000 1.380 409 I CB -0.172 37.868 38.000 0.067 0.000 1.067 409 I HN -0.057 nan 8.210 nan 0.000 0.413 410 Q N 0.748 120.592 119.800 0.073 0.000 2.096 410 Q HA -0.306 4.036 4.340 0.003 0.000 0.204 410 Q C 1.753 177.810 176.000 0.094 0.000 0.982 410 Q CA 2.346 58.201 55.803 0.086 0.000 0.850 410 Q CB -0.067 28.719 28.738 0.080 0.000 0.901 410 Q HN 0.470 nan 8.270 nan 0.000 0.422 411 D N -0.150 120.297 120.400 0.078 0.000 2.104 411 D HA -0.212 4.430 4.640 0.003 0.000 0.194 411 D C 1.613 177.959 176.300 0.077 0.000 0.994 411 D CA 1.760 55.808 54.000 0.080 0.000 0.830 411 D CB -0.242 40.594 40.800 0.059 0.000 0.959 411 D HN 0.314 nan 8.370 nan 0.000 0.452 412 N N -1.056 117.681 118.700 0.061 0.000 2.120 412 N HA -0.127 4.614 4.740 0.003 0.000 0.188 412 N C 1.945 177.493 175.510 0.063 0.000 1.024 412 N CA 0.588 53.668 53.050 0.050 0.000 0.852 412 N CB -0.023 38.487 38.487 0.037 0.000 1.003 412 N HN 0.214 nan 8.380 nan 0.000 0.424 413 L N 0.555 121.828 121.223 0.084 0.000 2.056 413 L HA -0.145 4.197 4.340 0.003 0.000 0.207 413 L C 2.195 179.149 176.870 0.140 0.000 1.078 413 L CA 0.722 55.627 54.840 0.108 0.000 0.749 413 L CB -0.342 41.788 42.059 0.118 0.000 0.901 413 L HN 0.252 nan 8.230 nan 0.000 0.433 414 L N -0.832 120.491 121.223 0.166 0.000 2.046 414 L HA -0.226 4.116 4.340 0.003 0.000 0.208 414 L C 2.724 179.663 176.870 0.115 0.000 1.077 414 L CA 1.270 56.265 54.840 0.259 0.000 0.747 414 L CB -0.487 41.761 42.059 0.315 0.000 0.896 414 L HN 0.298 nan 8.230 nan 0.000 0.432 415 Q N -0.374 119.458 119.800 0.053 0.000 2.096 415 Q HA -0.220 4.122 4.340 0.003 0.000 0.204 415 Q C 2.429 178.390 176.000 -0.066 0.000 0.982 415 Q CA 1.665 57.446 55.803 -0.037 0.000 0.850 415 Q CB -0.292 28.442 28.738 -0.006 0.000 0.901 415 Q HN 0.589 nan 8.270 nan 0.000 0.422 416 A N 0.681 123.500 122.820 -0.001 0.000 1.930 416 A HA -0.150 4.172 4.320 0.003 0.000 0.217 416 A C 2.004 179.589 177.584 0.003 0.000 1.175 416 A CA 0.953 52.995 52.037 0.007 0.000 0.627 416 A CB -0.448 18.581 19.000 0.049 0.000 0.815 416 A HN 0.332 nan 8.150 nan 0.000 0.443 417 L N 0.142 121.388 121.223 0.038 0.000 2.056 417 L HA -0.098 4.244 4.340 0.003 0.000 0.207 417 L C 2.225 179.039 176.870 -0.094 0.000 1.078 417 L CA 2.630 57.520 54.840 0.083 0.000 0.749 417 L CB -0.665 41.572 42.059 0.296 0.000 0.901 417 L HN 0.603 nan 8.230 nan 0.000 0.433 418 E N -0.810 119.118 120.200 -0.454 0.000 2.051 418 E HA -0.267 4.085 4.350 0.003 0.000 0.192 418 E C 2.197 178.597 176.600 -0.333 0.000 0.991 418 E CA 1.511 57.422 56.400 -0.814 0.000 0.799 418 E CB -0.269 28.676 29.700 -1.258 0.000 0.748 418 E HN 0.409 nan 8.360 nan 0.000 0.449 419 L N 1.362 122.456 121.223 -0.215 0.000 2.046 419 L HA -0.213 4.129 4.340 0.003 0.000 0.208 419 L C 2.471 179.298 176.870 -0.072 0.000 1.077 419 L CA 2.141 56.911 54.840 -0.117 0.000 0.747 419 L CB -0.879 41.132 42.059 -0.080 0.000 0.896 419 L HN 0.205 nan 8.230 nan 0.000 0.432 420 Q N -0.237 119.533 119.800 -0.051 0.000 2.030 420 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 420 Q C 2.109 178.117 176.000 0.013 0.000 0.986 420 Q CA 2.388 58.181 55.803 -0.016 0.000 0.843 420 Q CB -0.650 28.096 28.738 0.015 0.000 0.904 420 Q HN 0.619 nan 8.270 nan 0.000 0.420 421 L N -0.044 121.205 121.223 0.043 0.000 2.131 421 L HA -0.158 4.184 4.340 0.003 0.000 0.210 421 L C 2.411 179.341 176.870 0.100 0.000 1.092 421 L CA 1.420 56.344 54.840 0.141 0.000 0.759 421 L CB -0.449 41.672 42.059 0.103 0.000 0.903 421 L HN 0.214 nan 8.230 nan 0.000 0.435 422 K N 0.101 120.506 120.400 0.008 0.000 2.103 422 K HA -0.064 4.258 4.320 0.003 0.000 0.204 422 K C 2.054 178.647 176.600 -0.011 0.000 1.052 422 K CA 0.988 57.273 56.287 -0.003 0.000 0.945 422 K CB -0.003 32.472 32.500 -0.041 0.000 0.722 422 K HN 0.298 nan 8.250 nan 0.000 0.443 423 L N 0.559 121.763 121.223 -0.031 0.000 2.270 423 L HA -0.053 4.289 4.340 0.003 0.000 0.210 423 L C 1.945 178.763 176.870 -0.087 0.000 1.104 423 L CA 0.606 55.415 54.840 -0.051 0.000 0.804 423 L CB -0.162 41.865 42.059 -0.054 0.000 0.937 423 L HN 0.155 nan 8.230 nan 0.000 0.450 424 N N -0.978 117.652 118.700 -0.117 0.000 2.392 424 N HA -0.065 4.677 4.740 0.003 0.000 0.177 424 N C 0.433 175.633 175.510 -0.517 0.000 1.066 424 N CA 0.694 53.564 53.050 -0.301 0.000 0.895 424 N CB 0.401 38.687 38.487 -0.334 0.000 0.988 424 N HN 0.245 nan 8.380 nan 0.000 0.457 425 H N -0.708 118.337 119.070 -0.043 0.000 2.712 425 H HA 0.224 4.781 4.556 0.003 0.000 0.226 425 H C -1.874 173.434 175.328 -0.033 0.000 1.422 425 H CA -1.048 54.976 56.048 -0.039 0.000 1.270 425 H CB 1.264 31.000 29.762 -0.044 0.000 1.891 425 H HN 0.252 nan 8.280 nan 0.000 0.518 426 P HA -0.169 nan 4.420 nan 0.000 0.220 426 P C 0.890 178.204 177.300 0.024 0.000 1.144 426 P CA 1.234 64.346 63.100 0.019 0.000 0.800 426 P CB 0.557 32.252 31.700 -0.007 0.000 0.772 427 E N -0.524 119.695 120.200 0.032 0.000 2.479 427 E HA 0.065 4.416 4.350 0.003 0.000 0.193 427 E C 0.610 177.223 176.600 0.022 0.000 1.049 427 E CA 0.201 56.614 56.400 0.022 0.000 0.870 427 E CB -0.017 29.692 29.700 0.016 0.000 0.944 427 E HN 0.088 nan 8.360 nan 0.000 0.492 428 S N 1.414 117.136 115.700 0.038 0.000 2.592 428 S HA 0.157 4.629 4.470 0.003 0.000 0.305 428 S C -0.083 174.517 174.600 -0.000 0.000 1.118 428 S CA -0.275 57.928 58.200 0.004 0.000 1.075 428 S CB 0.197 63.380 63.200 -0.029 0.000 1.107 428 S HN 0.014 nan 8.310 nan 0.000 0.503 429 S N 3.330 119.029 115.700 -0.002 0.000 2.525 429 S HA 0.108 4.579 4.470 0.003 0.000 0.285 429 S C 0.655 175.258 174.600 0.004 0.000 1.283 429 S CA 0.348 58.551 58.200 0.004 0.000 1.072 429 S CB 0.061 63.262 63.200 0.002 0.000 0.867 429 S HN 0.892 nan 8.310 nan 0.000 0.492 430 Q N 2.550 122.366 119.800 0.027 0.000 2.481 430 Q HA -0.176 4.166 4.340 0.003 0.000 0.272 430 Q C 0.332 176.350 176.000 0.030 0.000 1.157 430 Q CA 0.864 56.693 55.803 0.044 0.000 0.935 430 Q CB -1.953 26.799 28.738 0.024 0.000 1.338 430 Q HN 0.779 nan 8.270 nan 0.000 0.494 431 L N -0.552 120.681 121.223 0.016 0.000 2.079 431 L HA -0.060 4.282 4.340 0.003 0.000 0.210 431 L C 1.629 178.512 176.870 0.023 0.000 1.081 431 L CA 2.460 57.274 54.840 -0.042 0.000 0.752 431 L CB -0.620 41.373 42.059 -0.111 0.000 0.896 431 L HN 0.540 nan 8.230 nan 0.000 0.433 432 F N 0.515 120.424 119.950 -0.069 0.000 2.043 432 F HA -0.283 4.245 4.527 0.002 0.000 0.297 432 F C 2.357 178.139 175.800 -0.030 0.000 1.121 432 F CA 1.774 59.749 58.000 -0.040 0.000 1.199 432 F CB -1.053 37.943 39.000 -0.006 0.000 0.968 432 F HN 0.162 nan 8.300 nan 0.000 0.478 433 A N 0.152 122.931 122.820 -0.069 0.000 1.902 433 A HA -0.219 4.102 4.320 0.003 0.000 0.217 433 A C 2.277 179.778 177.584 -0.138 0.000 1.181 433 A CA 1.956 53.889 52.037 -0.173 0.000 0.623 433 A CB -0.732 18.237 19.000 -0.052 0.000 0.818 433 A HN 0.499 nan 8.150 nan 0.000 0.443 434 K N -0.893 119.450 120.400 -0.093 0.000 2.057 434 K HA -0.125 4.197 4.320 0.003 0.000 0.207 434 K C 1.920 178.453 176.600 -0.111 0.000 1.049 434 K CA 1.359 57.591 56.287 -0.092 0.000 0.931 434 K CB -0.393 32.047 32.500 -0.099 0.000 0.714 434 K HN 0.396 nan 8.250 nan 0.000 0.440 435 L N 1.625 122.751 121.223 -0.163 0.000 2.017 435 L HA -0.133 4.209 4.340 0.003 0.000 0.208 435 L C 1.874 178.671 176.870 -0.123 0.000 1.073 435 L CA 1.537 56.246 54.840 -0.218 0.000 0.745 435 L CB -0.471 41.393 42.059 -0.326 0.000 0.894 435 L HN 0.132 nan 8.230 nan 0.000 0.432 436 L N -0.417 120.719 121.223 -0.145 0.000 2.079 436 L HA -0.250 4.092 4.340 0.003 0.000 0.210 436 L C 2.667 179.542 176.870 0.009 0.000 1.081 436 L CA 1.711 56.512 54.840 -0.064 0.000 0.752 436 L CB -0.751 41.160 42.059 -0.248 0.000 0.896 436 L HN 0.519 nan 8.230 nan 0.000 0.433 437 Q N -0.513 119.274 119.800 -0.020 0.000 2.369 437 Q HA -0.186 4.156 4.340 0.003 0.000 0.206 437 Q C 1.739 177.788 176.000 0.082 0.000 0.963 437 Q CA 0.803 56.618 55.803 0.020 0.000 0.894 437 Q CB -0.220 28.517 28.738 -0.002 0.000 0.965 437 Q HN 0.167 nan 8.270 nan 0.000 0.475 438 K N 1.039 121.512 120.400 0.122 0.000 2.362 438 K HA 0.068 4.390 4.320 0.003 0.000 0.200 438 K C 1.710 178.489 176.600 0.299 0.000 1.046 438 K CA 0.959 57.391 56.287 0.241 0.000 0.952 438 K CB -0.052 32.637 32.500 0.315 0.000 0.753 438 K HN 0.308 nan 8.250 nan 0.000 0.466 439 M N -0.159 119.589 119.600 0.246 0.000 2.279 439 M HA -0.141 4.341 4.480 0.003 0.000 0.264 439 M C 1.877 178.243 176.300 0.109 0.000 1.062 439 M CA 1.835 57.257 55.300 0.204 0.000 1.099 439 M CB -0.608 32.099 32.600 0.178 0.000 1.394 439 M HN 0.242 nan 8.290 nan 0.000 0.426 440 T N -2.293 112.320 114.554 0.098 0.000 2.951 440 T HA -0.096 4.256 4.350 0.003 0.000 0.268 440 T C 0.966 175.697 174.700 0.053 0.000 1.073 440 T CA 1.625 63.759 62.100 0.057 0.000 1.134 440 T CB -0.340 68.557 68.868 0.049 0.000 0.884 440 T HN 0.309 nan 8.240 nan 0.000 0.479 441 D N 1.312 121.781 120.400 0.114 0.000 2.120 441 D HA 0.122 4.764 4.640 0.003 0.000 0.202 441 D C 2.108 178.343 176.300 -0.109 0.000 0.972 441 D CA 0.659 54.733 54.000 0.122 0.000 0.837 441 D CB -0.370 40.681 40.800 0.419 0.000 0.989 441 D HN 0.291 nan 8.370 nan 0.000 0.469 442 L N 0.217 121.335 121.223 -0.175 0.000 1.989 442 L HA -0.203 4.139 4.340 0.003 0.000 0.211 442 L C 2.502 179.233 176.870 -0.231 0.000 1.071 442 L CA 1.120 55.719 54.840 -0.401 0.000 0.749 442 L CB -0.248 41.687 42.059 -0.206 0.000 0.890 442 L HN -0.062 nan 8.230 nan 0.000 0.431 443 R N -0.398 120.042 120.500 -0.101 0.000 2.119 443 R HA -0.202 4.139 4.340 0.003 0.000 0.246 443 R C 2.409 178.661 176.300 -0.080 0.000 1.146 443 R CA 1.456 57.520 56.100 -0.060 0.000 0.962 443 R CB -0.353 29.934 30.300 -0.023 0.000 0.863 443 R HN 0.342 nan 8.270 nan 0.000 0.442 444 Q N -0.289 119.457 119.800 -0.091 0.000 2.046 444 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 444 Q C 2.081 177.995 176.000 -0.144 0.000 0.975 444 Q CA 1.082 56.832 55.803 -0.089 0.000 0.836 444 Q CB -0.138 28.563 28.738 -0.061 0.000 0.896 444 Q HN 0.317 nan 8.270 nan 0.000 0.428 445 I N 0.345 120.769 120.570 -0.244 0.000 2.127 445 I HA -0.240 3.932 4.170 0.003 0.000 0.241 445 I C 2.501 178.420 176.117 -0.329 0.000 1.075 445 I CA 1.060 62.134 61.300 -0.377 0.000 1.334 445 I CB -1.507 36.101 38.000 -0.654 0.000 1.040 445 I HN -0.017 nan 8.210 nan 0.000 0.405 446 V N 0.788 120.560 119.914 -0.238 0.000 2.287 446 V HA -0.290 3.832 4.120 0.003 0.000 0.248 446 V C 2.603 178.677 176.094 -0.035 0.000 1.053 446 V CA 2.422 64.679 62.300 -0.072 0.000 1.027 446 V CB -1.257 30.569 31.823 0.004 0.000 0.646 446 V HN 0.442 nan 8.190 nan 0.000 0.447 447 T N -0.478 114.043 114.554 -0.056 0.000 2.652 447 T HA -0.292 4.060 4.350 0.003 0.000 0.267 447 T C 1.896 176.569 174.700 -0.044 0.000 1.039 447 T CA 1.995 64.070 62.100 -0.042 0.000 1.153 447 T CB -0.328 68.516 68.868 -0.039 0.000 0.863 447 T HN 0.635 nan 8.240 nan 0.000 0.428 448 E N -0.119 120.043 120.200 -0.062 0.000 2.209 448 E HA -0.228 4.123 4.350 0.003 0.000 0.196 448 E C 2.050 178.627 176.600 -0.039 0.000 0.993 448 E CA 0.880 57.244 56.400 -0.061 0.000 0.819 448 E CB -0.111 29.535 29.700 -0.089 0.000 0.745 448 E HN 0.683 nan 8.360 nan 0.000 0.477 449 H N -0.059 118.913 119.070 -0.163 0.000 2.326 449 H HA -0.103 4.455 4.556 0.003 0.000 0.301 449 H C 2.202 177.524 175.328 -0.009 0.000 1.081 449 H CA 1.792 57.758 56.048 -0.137 0.000 1.334 449 H CB 0.214 29.890 29.762 -0.143 0.000 1.385 449 H HN 0.240 nan 8.280 nan 0.000 0.504 450 V N -0.459 119.378 119.914 -0.129 0.000 2.759 450 V HA -0.176 3.945 4.120 0.003 0.000 0.256 450 V C 2.287 178.325 176.094 -0.093 0.000 1.080 450 V CA 1.832 64.038 62.300 -0.156 0.000 1.101 450 V CB -0.617 31.142 31.823 -0.106 0.000 0.698 450 V HN 0.400 nan 8.190 nan 0.000 0.477 451 Q N 0.213 119.975 119.800 -0.065 0.000 2.016 451 Q HA -0.122 4.220 4.340 0.003 0.000 0.200 451 Q C 2.267 178.243 176.000 -0.040 0.000 0.978 451 Q CA 2.335 58.111 55.803 -0.044 0.000 0.833 451 Q CB -0.170 28.547 28.738 -0.036 0.000 0.895 451 Q HN 0.718 nan 8.270 nan 0.000 0.427 452 L N 0.634 121.844 121.223 -0.021 0.000 2.201 452 L HA -0.192 4.150 4.340 0.003 0.000 0.212 452 L C 2.455 179.318 176.870 -0.011 0.000 1.105 452 L CA 0.234 55.080 54.840 0.010 0.000 0.775 452 L CB -0.288 41.855 42.059 0.139 0.000 0.913 452 L HN 0.279 nan 8.230 nan 0.000 0.440 453 L N 0.273 121.486 121.223 -0.017 0.000 2.056 453 L HA -0.236 4.106 4.340 0.003 0.000 0.207 453 L C 2.773 179.626 176.870 -0.029 0.000 1.078 453 L CA 1.807 56.642 54.840 -0.008 0.000 0.749 453 L CB -0.530 41.494 42.059 -0.058 0.000 0.901 453 L HN 0.395 nan 8.230 nan 0.000 0.433 454 Q N -1.672 118.105 119.800 -0.038 0.000 2.170 454 Q HA -0.156 4.186 4.340 0.003 0.000 0.203 454 Q C 1.790 177.761 176.000 -0.050 0.000 0.976 454 Q CA 2.051 57.835 55.803 -0.032 0.000 0.858 454 Q CB -0.652 28.068 28.738 -0.030 0.000 0.907 454 Q HN 0.381 nan 8.270 nan 0.000 0.433 455 V N 1.375 121.245 119.914 -0.074 0.000 2.379 455 V HA -0.217 3.905 4.120 0.003 0.000 0.245 455 V C 2.353 178.359 176.094 -0.147 0.000 1.044 455 V CA 1.495 63.733 62.300 -0.103 0.000 1.036 455 V CB -0.488 31.264 31.823 -0.119 0.000 0.664 455 V HN 0.376 nan 8.190 nan 0.000 0.453 456 I N 0.460 120.909 120.570 -0.202 0.000 2.208 456 I HA -0.282 3.890 4.170 0.003 0.000 0.245 456 I C 2.595 178.633 176.117 -0.133 0.000 1.097 456 I CA 1.776 62.910 61.300 -0.277 0.000 1.363 456 I CB -0.483 37.270 38.000 -0.412 0.000 1.051 456 I HN 0.292 nan 8.210 nan 0.000 0.413 457 K N 2.306 122.667 120.400 -0.066 0.000 2.074 457 K HA -0.186 4.136 4.320 0.003 0.000 0.209 457 K C 1.313 177.898 176.600 -0.025 0.000 1.048 457 K CA 1.708 57.986 56.287 -0.015 0.000 0.926 457 K CB -0.220 32.281 32.500 0.001 0.000 0.713 457 K HN 0.236 nan 8.250 nan 0.000 0.444 458 K N 0.111 120.484 120.400 -0.046 0.000 2.745 458 K HA 0.091 4.413 4.320 0.003 0.000 0.223 458 K C 0.190 176.758 176.600 -0.054 0.000 1.057 458 K CA 0.446 56.709 56.287 -0.041 0.000 1.217 458 K CB 0.480 32.955 32.500 -0.042 0.000 0.993 458 K HN 0.190 nan 8.250 nan 0.000 0.478 459 T N -0.800 113.718 114.554 -0.060 0.000 3.177 459 T HA 0.017 4.368 4.350 0.003 0.000 0.262 459 T C -0.110 174.574 174.700 -0.027 0.000 0.959 459 T CA -0.100 61.962 62.100 -0.063 0.000 0.996 459 T CB 0.752 69.547 68.868 -0.122 0.000 1.185 459 T HN 0.122 nan 8.240 nan 0.000 0.486 460 E N 1.695 121.886 120.200 -0.015 0.000 2.241 460 E HA 0.438 4.790 4.350 0.003 0.000 0.263 460 E C -0.513 176.106 176.600 0.032 0.000 0.882 460 E CA -0.144 56.265 56.400 0.014 0.000 0.769 460 E CB 1.792 31.511 29.700 0.032 0.000 1.185 460 E HN 0.382 nan 8.360 nan 0.000 0.415 461 T N 0.658 115.231 114.554 0.031 0.000 3.661 461 T HA 0.089 4.441 4.350 0.003 0.000 0.243 461 T C 0.730 175.455 174.700 0.043 0.000 0.931 461 T CA -0.311 61.814 62.100 0.041 0.000 1.115 461 T CB -0.305 68.578 68.868 0.026 0.000 1.115 461 T HN 0.322 nan 8.240 nan 0.000 0.378 462 D N 1.065 121.482 120.400 0.028 0.000 2.192 462 D HA 0.253 4.895 4.640 0.003 0.000 0.238 462 D C 0.501 176.819 176.300 0.030 0.000 1.348 462 D CA 0.812 54.828 54.000 0.025 0.000 0.938 462 D CB 0.072 40.881 40.800 0.015 0.000 1.256 462 D HN 0.508 nan 8.370 nan 0.000 0.529 463 M N -0.149 119.465 119.600 0.024 0.000 4.047 463 M HA -0.212 4.269 4.480 0.003 0.000 0.157 463 M C 0.306 176.628 176.300 0.036 0.000 1.532 463 M CA 0.366 55.680 55.300 0.024 0.000 1.097 463 M CB -1.110 31.499 32.600 0.015 0.000 1.346 463 M HN 0.189 nan 8.290 nan 0.000 0.190 464 S N 3.080 118.798 115.700 0.031 0.000 2.653 464 S HA 0.182 4.654 4.470 0.003 0.000 0.233 464 S C 0.302 174.931 174.600 0.048 0.000 0.970 464 S CA 0.338 58.560 58.200 0.036 0.000 0.947 464 S CB -0.368 62.847 63.200 0.026 0.000 0.771 464 S HN 0.548 nan 8.310 nan 0.000 0.538 465 L N 0.908 122.164 121.223 0.055 0.000 2.343 465 L HA 0.445 4.787 4.340 0.003 0.000 0.275 465 L C 0.677 177.644 176.870 0.161 0.000 1.056 465 L CA 0.318 55.202 54.840 0.073 0.000 0.804 465 L CB 0.444 42.523 42.059 0.032 0.000 1.203 465 L HN 0.453 nan 8.230 nan 0.000 0.440 466 H N 0.043 119.125 119.070 0.019 0.000 3.628 466 H HA -0.117 4.441 4.556 0.003 0.000 0.173 466 H C -2.097 173.250 175.328 0.032 0.000 0.941 466 H CA 0.275 56.338 56.048 0.025 0.000 1.224 466 H CB -0.924 28.851 29.762 0.021 0.000 0.992 466 H HN 0.571 nan 8.280 nan 0.000 0.383 467 P HA 0.026 nan 4.420 nan 0.000 0.271 467 P C 1.155 178.459 177.300 0.007 0.000 1.233 467 P CA 0.451 63.571 63.100 0.034 0.000 0.789 467 P CB 1.209 32.933 31.700 0.040 0.000 0.951 468 L N -0.498 120.726 121.223 0.001 0.000 4.423 468 L HA -0.232 4.110 4.340 0.003 0.000 0.380 468 L C 1.377 178.246 176.870 -0.002 0.000 0.737 468 L CA 1.575 56.418 54.840 0.005 0.000 2.597 468 L CB -1.863 40.205 42.059 0.015 0.000 0.969 468 L HN 0.363 nan 8.230 nan 0.000 0.664 469 L N 0.049 121.238 121.223 -0.057 0.000 2.131 469 L HA -0.114 4.228 4.340 0.003 0.000 0.206 469 L C 2.264 179.058 176.870 -0.126 0.000 1.087 469 L CA 2.447 57.216 54.840 -0.119 0.000 0.767 469 L CB -0.682 41.149 42.059 -0.381 0.000 0.917 469 L HN 0.815 nan 8.230 nan 0.000 0.441 470 Q N -0.460 119.230 119.800 -0.184 0.000 2.226 470 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 470 Q C 1.694 177.719 176.000 0.041 0.000 0.975 470 Q CA 1.547 57.308 55.803 -0.071 0.000 0.866 470 Q CB 0.261 28.984 28.738 -0.025 0.000 0.915 470 Q HN 0.389 nan 8.270 nan 0.000 0.440 471 E N 0.789 121.007 120.200 0.030 0.000 2.015 471 E HA -0.124 4.228 4.350 0.003 0.000 0.191 471 E C 1.821 178.443 176.600 0.038 0.000 0.991 471 E CA 1.447 57.865 56.400 0.030 0.000 0.802 471 E CB -0.239 29.468 29.700 0.012 0.000 0.759 471 E HN 0.441 nan 8.360 nan 0.000 0.447 472 I N -0.122 120.482 120.570 0.057 0.000 2.381 472 I HA -0.311 3.860 4.170 0.003 0.000 0.255 472 I C 1.362 177.372 176.117 -0.178 0.000 1.140 472 I CA 1.221 62.494 61.300 -0.044 0.000 1.404 472 I CB -0.232 37.762 38.000 -0.011 0.000 1.075 472 I HN 0.172 nan 8.210 nan 0.000 0.433 473 Y N -0.685 119.566 120.300 -0.081 0.000 2.624 473 Y HA 0.136 4.688 4.550 0.003 0.000 0.260 473 Y C 1.841 177.726 175.900 -0.025 0.000 1.090 473 Y CA -0.360 57.703 58.100 -0.061 0.000 1.347 473 Y CB -0.348 38.078 38.460 -0.057 0.000 1.349 473 Y HN -0.213 nan 8.280 nan 0.000 0.502 474 K N -0.629 119.877 120.400 0.178 0.000 10.650 474 K HA -0.291 4.030 4.320 0.003 0.000 0.497 474 K C 0.168 176.843 176.600 0.124 0.000 0.451 474 K CA 2.168 58.519 56.287 0.107 0.000 1.788 474 K CB -1.661 30.874 32.500 0.059 0.000 0.796 474 K HN 0.441 nan 8.250 nan 0.000 1.210 475 D N -0.456 120.011 120.400 0.111 0.000 2.153 475 D HA 0.161 4.803 4.640 0.003 0.000 0.388 475 D C 0.456 176.845 176.300 0.148 0.000 1.014 475 D CA 0.397 54.475 54.000 0.130 0.000 0.906 475 D CB 0.834 41.687 40.800 0.087 0.000 1.552 475 D HN 0.194 nan 8.370 nan 0.000 0.522 476 L N 0.000 121.277 121.223 0.089 0.000 2.949 476 L HA 0.000 4.342 4.340 0.003 0.000 0.249 476 L CA 0.000 54.873 54.840 0.055 0.000 0.813 476 L CB 0.000 42.077 42.059 0.030 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502