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 1w2w_1_N DATA FIRST_RESID 221 DATA SEQUENCE CPRXGHVFPL ETRPYNQGSR LTAYELVYDK IPSTLITDSS IAYRIRTSPI DATA SEQUENCE PIKAAFVGAD RIVRNGDTAN KIGTLQLAVI CKQFGIKFFV VAPKTTIDNV DATA SEQUENCE TETGDDIIVE ERNPEEFKVV TGTVINPENG SLILNESGEP ITGKVGIAPL DATA SEQUENCE EINVWNPAFD ITPHELIDGI ITEEGVFTKN SSGEFQLESL F 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 221 C HA 0.000 nan 4.460 nan 0.000 0.325 221 C C 0.000 175.000 174.990 0.017 0.000 1.270 221 C CA 0.000 59.026 59.018 0.013 0.000 1.963 221 C CB 0.000 27.745 27.740 0.008 0.000 2.134 222 P HA 0.562 nan 4.420 nan 0.000 0.271 222 P C -0.626 176.690 177.300 0.026 0.000 1.218 222 P CA 0.021 63.139 63.100 0.029 0.000 0.780 222 P CB 0.560 32.284 31.700 0.039 0.000 0.901 226 H N -1.078 117.912 119.070 -0.133 0.000 3.094 226 H HA 0.600 5.157 4.556 0.000 0.000 0.346 226 H C -1.558 173.559 175.328 -0.352 0.000 1.238 226 H CA -0.370 55.513 56.048 -0.275 0.000 1.209 226 H CB 2.415 31.940 29.762 -0.395 0.000 1.911 226 H HN 0.118 nan 8.280 nan 0.000 0.540 227 V N 4.058 123.649 119.914 -0.537 0.000 2.540 227 V HA 0.355 4.475 4.120 0.000 0.000 0.302 227 V C -0.786 175.069 176.094 -0.399 0.000 1.035 227 V CA -0.574 61.527 62.300 -0.331 0.000 0.873 227 V CB 1.383 33.095 31.823 -0.185 0.000 0.992 227 V HN 0.612 nan 8.190 nan 0.000 0.428 228 F N 5.842 125.856 119.950 0.108 0.000 2.307 228 F HA 0.439 4.966 4.527 0.000 0.000 0.369 228 F C -1.903 173.940 175.800 0.072 0.000 1.076 228 F CA -2.015 56.045 58.000 0.099 0.000 1.149 228 F CB 1.332 40.386 39.000 0.090 0.000 1.410 228 F HN 0.332 nan 8.300 nan 0.000 0.481 229 P HA 0.222 nan 4.420 nan 0.000 0.279 229 P C -0.599 176.783 177.300 0.137 0.000 1.239 229 P CA -0.244 62.940 63.100 0.139 0.000 0.789 229 P CB 1.612 33.368 31.700 0.092 0.000 0.933 230 L N 1.866 123.155 121.223 0.110 0.000 2.350 230 L HA 0.208 4.548 4.340 0.000 0.000 0.275 230 L C 2.177 179.086 176.870 0.065 0.000 1.099 230 L CA -0.386 54.504 54.840 0.084 0.000 0.808 230 L CB 0.509 42.612 42.059 0.075 0.000 1.149 230 L HN 0.536 nan 8.230 nan 0.000 0.442 231 E N 1.288 121.518 120.200 0.050 0.000 2.114 231 E HA -0.209 4.141 4.350 0.000 0.000 0.199 231 E C -0.160 176.455 176.600 0.026 0.000 1.008 231 E CA 1.515 57.935 56.400 0.033 0.000 0.810 231 E CB 0.142 29.852 29.700 0.016 0.000 0.739 231 E HN 0.856 nan 8.360 nan 0.000 0.456 232 T N 1.368 115.933 114.554 0.018 0.000 3.574 232 T HA -0.153 4.197 4.350 0.000 0.000 0.406 232 T C -0.218 174.470 174.700 -0.020 0.000 0.765 232 T CA 0.515 62.617 62.100 0.005 0.000 2.116 232 T CB -1.067 67.816 68.868 0.025 0.000 1.724 232 T HN 0.246 nan 8.240 nan 0.000 0.738 233 R N 1.833 122.296 120.500 -0.061 0.000 2.861 233 R HA 0.136 4.476 4.340 0.000 0.000 0.268 233 R C -1.050 175.159 176.300 -0.151 0.000 1.027 233 R CA -1.410 54.614 56.100 -0.127 0.000 1.163 233 R CB -0.028 30.157 30.300 -0.191 0.000 1.060 233 R HN 0.289 nan 8.270 nan 0.000 0.483 234 P HA -0.033 nan 4.420 nan 0.000 0.245 234 P C 0.865 178.120 177.300 -0.076 0.000 1.203 234 P CA 0.723 63.690 63.100 -0.222 0.000 0.792 234 P CB 0.057 31.565 31.700 -0.320 0.000 0.997 235 Y N 1.600 121.815 120.300 -0.141 0.000 2.475 235 Y HA 0.088 4.638 4.550 0.000 0.000 0.289 235 Y C 0.249 176.101 175.900 -0.079 0.000 1.121 235 Y CA 0.550 58.590 58.100 -0.100 0.000 1.257 235 Y CB -0.169 38.231 38.460 -0.101 0.000 1.026 235 Y HN -0.152 nan 8.280 nan 0.000 0.555 236 N N 0.862 119.606 118.700 0.073 0.000 2.815 236 N HA -0.237 4.503 4.740 0.000 0.000 0.248 236 N C 0.434 176.009 175.510 0.109 0.000 1.110 236 N CA 1.144 54.211 53.050 0.029 0.000 0.699 236 N CB -1.638 36.814 38.487 -0.059 0.000 1.040 236 N HN 0.515 nan 8.380 nan 0.000 0.555 237 Q N -0.357 119.579 119.800 0.227 0.000 2.197 237 Q HA -0.042 4.299 4.340 0.000 0.000 0.207 237 Q C 2.154 178.216 176.000 0.104 0.000 0.984 237 Q CA 2.053 57.969 55.803 0.189 0.000 0.869 237 Q CB -0.286 28.515 28.738 0.106 0.000 0.906 237 Q HN 0.646 nan 8.270 nan 0.000 0.426 238 G N -0.339 108.507 108.800 0.077 0.000 2.404 238 G HA2 -0.223 3.737 3.960 0.000 0.000 0.213 238 G HA3 -0.223 3.737 3.960 0.000 0.000 0.213 238 G C 1.557 176.495 174.900 0.064 0.000 1.189 238 G CA 0.870 46.010 45.100 0.067 0.000 0.796 238 G HN 0.495 nan 8.290 nan 0.000 0.532 239 S N 0.353 116.081 115.700 0.047 0.000 2.395 239 S HA 0.045 4.515 4.470 0.000 0.000 0.225 239 S C 2.241 176.859 174.600 0.031 0.000 1.027 239 S CA 0.813 59.035 58.200 0.037 0.000 0.965 239 S CB -0.202 63.009 63.200 0.018 0.000 0.812 239 S HN 0.368 nan 8.310 nan 0.000 0.482 240 R N 0.321 120.830 120.500 0.014 0.000 2.140 240 R HA 0.349 4.689 4.340 0.000 0.000 0.213 240 R C 1.882 178.191 176.300 0.016 0.000 1.059 240 R CA 0.949 57.036 56.100 -0.022 0.000 1.000 240 R CB -0.182 30.074 30.300 -0.073 0.000 0.910 240 R HN 0.426 nan 8.270 nan 0.000 0.455 241 L N -1.739 119.532 121.223 0.080 0.000 2.519 241 L HA 0.160 4.500 4.340 0.000 0.000 0.194 241 L C 2.003 178.963 176.870 0.150 0.000 1.072 241 L CA 0.402 55.321 54.840 0.132 0.000 0.845 241 L CB -0.459 41.673 42.059 0.122 0.000 1.138 241 L HN -0.066 nan 8.230 nan 0.000 0.487 242 T N 0.764 115.380 114.554 0.104 0.000 2.746 242 T HA -0.124 4.226 4.350 0.000 0.000 0.267 242 T C 1.974 176.726 174.700 0.087 0.000 1.039 242 T CA 1.534 63.683 62.100 0.080 0.000 1.142 242 T CB -0.177 68.730 68.868 0.065 0.000 0.866 242 T HN 0.368 nan 8.240 nan 0.000 0.444 243 A N 0.410 123.289 122.820 0.100 0.000 1.972 243 A HA -0.112 4.208 4.320 0.000 0.000 0.219 243 A C 2.074 179.748 177.584 0.149 0.000 1.169 243 A CA 1.408 53.504 52.037 0.099 0.000 0.635 243 A CB -0.926 18.128 19.000 0.090 0.000 0.810 243 A HN 0.547 nan 8.150 nan 0.000 0.446 244 Y N 0.989 121.303 120.300 0.023 0.000 2.145 244 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 244 Y C 2.297 178.225 175.900 0.046 0.000 1.145 244 Y CA 1.976 60.096 58.100 0.032 0.000 1.148 244 Y CB -0.446 38.023 38.460 0.015 0.000 0.981 244 Y HN 0.504 nan 8.280 nan 0.000 0.507 245 E N -0.192 120.014 120.200 0.010 0.000 2.077 245 E HA -0.206 4.144 4.350 0.000 0.000 0.193 245 E C 2.287 178.880 176.600 -0.011 0.000 0.989 245 E CA 1.443 57.791 56.400 -0.085 0.000 0.800 245 E CB -0.374 29.290 29.700 -0.059 0.000 0.746 245 E HN 0.462 nan 8.360 nan 0.000 0.452 246 L N 0.650 121.877 121.223 0.007 0.000 2.046 246 L HA -0.177 4.163 4.340 0.000 0.000 0.208 246 L C 2.528 179.394 176.870 -0.006 0.000 1.077 246 L CA 0.708 55.544 54.840 -0.008 0.000 0.747 246 L CB -0.405 41.641 42.059 -0.022 0.000 0.896 246 L HN 0.019 nan 8.230 nan 0.000 0.432 247 V N -0.970 118.953 119.914 0.015 0.000 2.295 247 V HA -0.351 3.769 4.120 0.000 0.000 0.246 247 V C 2.234 178.324 176.094 -0.006 0.000 1.049 247 V CA 1.943 64.249 62.300 0.009 0.000 1.024 247 V CB -0.660 31.192 31.823 0.049 0.000 0.648 247 V HN 0.394 nan 8.190 nan 0.000 0.447 248 Y N 1.440 121.643 120.300 -0.161 0.000 2.114 248 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 248 Y C 2.235 178.060 175.900 -0.126 0.000 1.165 248 Y CA 2.215 60.204 58.100 -0.186 0.000 1.148 248 Y CB -0.139 38.145 38.460 -0.293 0.000 0.972 248 Y HN 0.334 nan 8.280 nan 0.000 0.504 249 D N 0.089 120.539 120.400 0.084 0.000 2.349 249 D HA -0.050 4.590 4.640 0.000 0.000 0.224 249 D C 0.259 176.526 176.300 -0.055 0.000 1.029 249 D CA 0.638 54.648 54.000 0.017 0.000 0.879 249 D CB -0.089 40.734 40.800 0.038 0.000 0.906 249 D HN 0.330 nan 8.370 nan 0.000 0.528 250 K N 0.388 120.747 120.400 -0.067 0.000 3.148 250 K HA -0.192 4.128 4.320 0.000 0.000 0.267 250 K C -0.290 176.265 176.600 -0.074 0.000 0.996 250 K CA 0.339 56.582 56.287 -0.073 0.000 0.737 250 K CB -1.708 30.741 32.500 -0.084 0.000 1.308 250 K HN 0.325 nan 8.250 nan 0.000 0.470 251 I N 1.406 121.928 120.570 -0.081 0.000 2.331 251 I HA 0.165 4.335 4.170 0.000 0.000 0.292 251 I C -1.917 174.097 176.117 -0.172 0.000 0.998 251 I CA -2.525 58.709 61.300 -0.111 0.000 1.267 251 I CB 1.046 38.984 38.000 -0.103 0.000 1.386 251 I HN -0.145 nan 8.210 nan 0.000 0.476 252 P HA 0.091 nan 4.420 nan 0.000 0.262 252 P C -1.020 175.815 177.300 -0.774 0.000 1.199 252 P CA 0.308 63.193 63.100 -0.358 0.000 0.763 252 P CB 0.512 32.069 31.700 -0.238 0.000 0.790 253 S N 1.614 116.910 115.700 -0.674 0.000 2.541 253 S HA 0.656 5.126 4.470 0.000 0.000 0.271 253 S C -0.859 173.649 174.600 -0.152 0.000 1.133 253 S CA -0.579 57.303 58.200 -0.530 0.000 0.876 253 S CB 1.875 64.942 63.200 -0.222 0.000 1.105 253 S HN 0.258 nan 8.310 nan 0.000 0.470 254 T N 2.423 117.017 114.554 0.067 0.000 2.937 254 T HA 0.414 4.764 4.350 0.000 0.000 0.297 254 T C -0.885 173.986 174.700 0.285 0.000 0.991 254 T CA -0.443 61.826 62.100 0.282 0.000 0.990 254 T CB 1.115 70.287 68.868 0.507 0.000 0.991 254 T HN 0.444 nan 8.240 nan 0.000 0.440 255 L N 6.003 127.334 121.223 0.179 0.000 2.380 255 L HA 0.701 5.041 4.340 0.000 0.000 0.273 255 L C -0.391 176.566 176.870 0.145 0.000 1.138 255 L CA -0.052 54.878 54.840 0.149 0.000 0.832 255 L CB 0.077 42.194 42.059 0.097 0.000 1.124 255 L HN 0.697 nan 8.230 nan 0.000 0.454 256 I N 0.692 121.338 120.570 0.127 0.000 2.892 256 I HA 0.608 4.778 4.170 0.000 0.000 0.306 256 I C 0.104 176.255 176.117 0.056 0.000 1.078 256 I CA -0.654 60.694 61.300 0.079 0.000 1.032 256 I CB 2.038 40.064 38.000 0.043 0.000 1.229 256 I HN 0.718 nan 8.210 nan 0.000 0.435 257 T N -0.653 113.924 114.554 0.039 0.000 2.856 257 T HA 0.080 4.431 4.350 0.000 0.000 0.306 257 T C 0.660 175.377 174.700 0.029 0.000 1.062 257 T CA -0.064 62.054 62.100 0.030 0.000 1.083 257 T CB 0.625 69.507 68.868 0.024 0.000 0.984 257 T HN 0.673 nan 8.240 nan 0.000 0.542 258 D N 1.192 121.606 120.400 0.024 0.000 2.182 258 D HA -0.124 4.516 4.640 0.000 0.000 0.201 258 D C 2.266 178.584 176.300 0.031 0.000 0.986 258 D CA 1.840 55.857 54.000 0.028 0.000 0.847 258 D CB -0.464 40.346 40.800 0.016 0.000 0.942 258 D HN 0.784 nan 8.370 nan 0.000 0.467 259 S N -0.673 115.043 115.700 0.027 0.000 2.561 259 S HA 0.043 4.513 4.470 0.000 0.000 0.225 259 S C 1.710 176.330 174.600 0.034 0.000 0.977 259 S CA 0.180 58.398 58.200 0.031 0.000 0.926 259 S CB 0.223 63.438 63.200 0.026 0.000 0.769 259 S HN -0.077 nan 8.310 nan 0.000 0.533 260 S N 0.869 116.586 115.700 0.029 0.000 2.556 260 S HA 0.383 4.853 4.470 0.000 0.000 0.216 260 S C 1.311 175.904 174.600 -0.010 0.000 0.970 260 S CA -0.260 57.959 58.200 0.031 0.000 0.912 260 S CB -0.333 62.880 63.200 0.022 0.000 0.790 260 S HN 0.521 nan 8.310 nan 0.000 0.504 261 I N 1.867 122.429 120.570 -0.014 0.000 2.163 261 I HA -0.243 3.927 4.170 0.000 0.000 0.243 261 I C 2.724 178.761 176.117 -0.134 0.000 1.085 261 I CA 1.432 62.695 61.300 -0.061 0.000 1.347 261 I CB -0.499 37.498 38.000 -0.005 0.000 1.044 261 I HN 0.299 nan 8.210 nan 0.000 0.408 262 A N -0.003 122.778 122.820 -0.065 0.000 1.877 262 A HA -0.267 4.053 4.320 0.000 0.000 0.216 262 A C 2.358 179.851 177.584 -0.151 0.000 1.186 262 A CA 1.600 53.554 52.037 -0.137 0.000 0.620 262 A CB -1.073 18.009 19.000 0.136 0.000 0.822 262 A HN 0.492 nan 8.150 nan 0.000 0.443 263 Y N 0.491 120.701 120.300 -0.149 0.000 2.293 263 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 263 Y C 2.432 178.213 175.900 -0.199 0.000 1.137 263 Y CA 1.769 59.789 58.100 -0.133 0.000 1.202 263 Y CB -0.330 38.083 38.460 -0.078 0.000 0.990 263 Y HN 0.298 nan 8.280 nan 0.000 0.537 264 R N 0.946 121.291 120.500 -0.258 0.000 2.073 264 R HA -0.140 4.200 4.340 0.000 0.000 0.234 264 R C 2.158 178.187 176.300 -0.452 0.000 1.134 264 R CA 1.997 57.837 56.100 -0.433 0.000 0.952 264 R CB -1.226 28.791 30.300 -0.471 0.000 0.850 264 R HN 0.496 nan 8.270 nan 0.000 0.433 265 I N 0.241 120.549 120.570 -0.436 0.000 2.163 265 I HA -0.277 3.893 4.170 0.000 0.000 0.243 265 I C 2.500 178.399 176.117 -0.363 0.000 1.085 265 I CA 1.605 62.638 61.300 -0.445 0.000 1.347 265 I CB -0.251 37.313 38.000 -0.727 0.000 1.044 265 I HN 0.154 nan 8.210 nan 0.000 0.408 266 R N -0.097 120.187 120.500 -0.360 0.000 2.148 266 R HA -0.112 4.228 4.340 0.000 0.000 0.227 266 R C 1.978 178.161 176.300 -0.196 0.000 1.103 266 R CA 1.844 57.838 56.100 -0.177 0.000 0.983 266 R CB -0.235 30.056 30.300 -0.016 0.000 0.874 266 R HN 0.518 nan 8.270 nan 0.000 0.451 267 T N -3.727 110.624 114.554 -0.337 0.000 3.023 267 T HA 0.116 4.466 4.350 0.000 0.000 0.253 267 T C 0.724 175.281 174.700 -0.239 0.000 1.038 267 T CA -0.351 61.554 62.100 -0.324 0.000 0.962 267 T CB 0.497 69.037 68.868 -0.546 0.000 1.018 267 T HN -0.088 nan 8.240 nan 0.000 0.521 268 S N 3.496 119.058 115.700 -0.230 0.000 2.537 268 S HA 0.196 4.666 4.470 0.000 0.000 0.286 268 S C -0.849 173.709 174.600 -0.070 0.000 1.299 268 S CA -1.068 57.039 58.200 -0.156 0.000 1.067 268 S CB 0.827 63.956 63.200 -0.119 0.000 0.864 268 S HN 0.275 nan 8.310 nan 0.000 0.494 269 P HA 0.175 nan 4.420 nan 0.000 0.236 269 P C -0.185 177.116 177.300 0.001 0.000 1.177 269 P CA 0.622 63.706 63.100 -0.025 0.000 0.773 269 P CB 0.057 31.738 31.700 -0.032 0.000 0.878 270 I N 1.510 122.100 120.570 0.032 0.000 2.389 270 I HA 0.309 4.479 4.170 0.000 0.000 0.288 270 I C -2.485 173.682 176.117 0.083 0.000 0.999 270 I CA -3.077 58.256 61.300 0.055 0.000 1.129 270 I CB 1.967 40.003 38.000 0.061 0.000 1.288 270 I HN -0.327 nan 8.210 nan 0.000 0.444 271 P HA 0.139 nan 4.420 nan 0.000 0.263 271 P C -0.493 176.865 177.300 0.096 0.000 1.195 271 P CA 0.173 63.310 63.100 0.062 0.000 0.762 271 P CB 0.314 32.046 31.700 0.054 0.000 0.799 272 I N 4.454 125.080 120.570 0.094 0.000 2.396 272 I HA 0.092 4.262 4.170 0.000 0.000 0.289 272 I C 1.397 177.570 176.117 0.093 0.000 1.056 272 I CA 0.058 61.432 61.300 0.124 0.000 1.365 272 I CB 0.773 38.839 38.000 0.110 0.000 1.407 272 I HN 0.209 nan 8.210 nan 0.000 0.509 273 K N 4.906 125.368 120.400 0.104 0.000 2.402 273 K HA 0.507 4.827 4.320 0.000 0.000 0.203 273 K C -0.246 176.401 176.600 0.078 0.000 1.077 273 K CA 0.012 56.354 56.287 0.092 0.000 1.051 273 K CB 1.252 33.814 32.500 0.102 0.000 0.907 273 K HN 0.689 nan 8.250 nan 0.000 0.554 274 A N 0.157 123.009 122.820 0.053 0.000 2.599 274 A HA 0.746 5.066 4.320 0.000 0.000 0.294 274 A C -1.667 175.848 177.584 -0.114 0.000 1.055 274 A CA -0.478 51.515 52.037 -0.074 0.000 0.683 274 A CB 1.205 20.116 19.000 -0.149 0.000 1.278 274 A HN 0.016 nan 8.150 nan 0.000 0.412 275 A N 0.628 123.306 122.820 -0.236 0.000 2.342 275 A HA 0.862 5.182 4.320 0.000 0.000 0.323 275 A C -1.354 175.940 177.584 -0.483 0.000 1.125 275 A CA -0.346 51.574 52.037 -0.195 0.000 0.785 275 A CB 0.430 19.413 19.000 -0.029 0.000 1.221 275 A HN 0.923 nan 8.150 nan 0.000 0.463 276 F N 1.735 121.664 119.950 -0.036 0.000 2.467 276 F HA 0.538 5.065 4.527 0.000 0.000 0.336 276 F C 0.373 176.104 175.800 -0.115 0.000 1.123 276 F CA -0.520 57.443 58.000 -0.061 0.000 0.964 276 F CB 2.303 41.306 39.000 0.004 0.000 1.136 276 F HN 0.544 nan 8.300 nan 0.000 0.447 277 V N 0.382 120.272 119.914 -0.040 0.000 3.046 277 V HA 1.031 5.151 4.120 0.000 0.000 0.316 277 V C 0.075 176.194 176.094 0.041 0.000 1.104 277 V CA -0.609 61.687 62.300 -0.007 0.000 1.006 277 V CB 1.259 33.052 31.823 -0.050 0.000 1.058 277 V HN 0.782 nan 8.190 nan 0.000 0.440 278 G N 0.457 109.292 108.800 0.057 0.000 2.531 278 G HA2 0.840 4.800 3.960 0.000 0.000 0.253 278 G HA3 0.840 4.800 3.960 0.000 0.000 0.253 278 G C -0.298 174.637 174.900 0.058 0.000 1.439 278 G CA -0.315 44.817 45.100 0.052 0.000 1.056 278 G HN 1.883 nan 8.290 nan 0.000 0.555 279 A N -1.820 121.026 122.820 0.044 0.000 2.574 279 A HA 0.618 4.938 4.320 0.000 0.000 0.297 279 A C -0.108 177.480 177.584 0.007 0.000 1.062 279 A CA -0.397 51.660 52.037 0.034 0.000 0.686 279 A CB 1.290 20.298 19.000 0.013 0.000 1.285 279 A HN 0.436 nan 8.150 nan 0.000 0.403 280 D N -0.065 120.317 120.400 -0.030 0.000 2.324 280 D HA 0.104 4.744 4.640 0.000 0.000 0.212 280 D C 0.437 176.649 176.300 -0.148 0.000 0.984 280 D CA 0.745 54.672 54.000 -0.123 0.000 0.885 280 D CB 0.629 41.243 40.800 -0.310 0.000 0.996 280 D HN 0.509 nan 8.370 nan 0.000 0.505 281 R N 0.825 121.248 120.500 -0.129 0.000 2.518 281 R HA 0.371 4.711 4.340 0.000 0.000 0.287 281 R C -1.803 174.455 176.300 -0.069 0.000 1.135 281 R CA -0.364 55.671 56.100 -0.108 0.000 0.967 281 R CB 1.121 31.336 30.300 -0.142 0.000 1.212 281 R HN -0.153 nan 8.270 nan 0.000 0.422 282 I N 6.120 126.655 120.570 -0.058 0.000 2.330 282 I HA 0.268 4.438 4.170 0.000 0.000 0.289 282 I C 0.852 176.941 176.117 -0.046 0.000 1.001 282 I CA -0.901 60.367 61.300 -0.053 0.000 1.193 282 I CB 1.641 39.596 38.000 -0.076 0.000 1.345 282 I HN 0.408 nan 8.210 nan 0.000 0.461 283 V N 3.664 123.555 119.914 -0.037 0.000 3.513 283 V HA 0.433 4.553 4.120 0.000 0.000 0.297 283 V C 1.372 177.456 176.094 -0.016 0.000 1.058 283 V CA -0.461 61.812 62.300 -0.044 0.000 1.003 283 V CB 0.817 32.615 31.823 -0.042 0.000 1.236 283 V HN 0.733 nan 8.190 nan 0.000 0.436 284 R N 1.000 121.467 120.500 -0.054 0.000 2.120 284 R HA -0.094 4.246 4.340 0.000 0.000 0.234 284 R C 1.603 177.981 176.300 0.130 0.000 1.123 284 R CA 1.790 57.898 56.100 0.014 0.000 0.975 284 R CB -0.435 29.767 30.300 -0.163 0.000 0.866 284 R HN 0.978 nan 8.270 nan 0.000 0.446 285 N N -0.681 118.036 118.700 0.028 0.000 2.322 285 N HA 0.037 4.777 4.740 0.000 0.000 0.194 285 N C 0.897 176.365 175.510 -0.070 0.000 1.126 285 N CA 0.862 53.884 53.050 -0.047 0.000 0.845 285 N CB 0.838 39.260 38.487 -0.108 0.000 0.976 285 N HN 0.257 nan 8.380 nan 0.000 0.475 286 G N -0.319 108.456 108.800 -0.042 0.000 2.199 286 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 286 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 286 G C -0.602 174.294 174.900 -0.007 0.000 0.982 286 G CA 0.127 45.132 45.100 -0.159 0.000 0.632 286 G HN 0.459 nan 8.290 nan 0.000 0.529 287 D N 1.133 121.601 120.400 0.112 0.000 2.472 287 D HA 0.470 5.110 4.640 0.000 0.000 0.237 287 D C 0.395 176.730 176.300 0.057 0.000 1.141 287 D CA 1.039 55.120 54.000 0.135 0.000 0.875 287 D CB 0.913 41.799 40.800 0.143 0.000 1.192 287 D HN 0.105 nan 8.370 nan 0.000 0.450 288 T N 1.075 115.669 114.554 0.067 0.000 2.840 288 T HA 0.589 4.939 4.350 0.000 0.000 0.287 288 T C -0.301 174.432 174.700 0.054 0.000 0.991 288 T CA -0.683 61.446 62.100 0.048 0.000 0.964 288 T CB 1.424 70.339 68.868 0.079 0.000 0.954 288 T HN 0.359 nan 8.240 nan 0.000 0.438 289 A N 4.007 126.832 122.820 0.010 0.000 2.320 289 A HA 0.731 5.051 4.320 0.000 0.000 0.287 289 A C 0.221 177.827 177.584 0.036 0.000 1.181 289 A CA -0.294 51.745 52.037 0.003 0.000 0.831 289 A CB 0.097 19.024 19.000 -0.121 0.000 1.102 289 A HN 0.748 nan 8.150 nan 0.000 0.513 290 N N 0.574 119.371 118.700 0.161 0.000 2.972 290 N HA 0.380 5.120 4.740 0.000 0.000 0.262 290 N C -0.888 174.842 175.510 0.367 0.000 1.478 290 N CA -0.766 52.430 53.050 0.244 0.000 0.841 290 N CB 1.029 39.622 38.487 0.177 0.000 1.512 290 N HN 0.445 nan 8.380 nan 0.000 0.548 291 K N 0.947 121.511 120.400 0.272 0.000 2.569 291 K HA 0.031 4.351 4.320 0.000 0.000 0.280 291 K C -0.170 176.441 176.600 0.018 0.000 0.984 291 K CA -0.015 56.306 56.287 0.058 0.000 1.064 291 K CB -0.333 32.171 32.500 0.006 0.000 0.866 291 K HN 0.514 nan 8.250 nan 0.000 0.492 292 I N 4.068 124.573 120.570 -0.108 0.000 2.906 292 I HA 0.077 4.247 4.170 0.000 0.000 0.302 292 I C 1.328 177.429 176.117 -0.026 0.000 1.220 292 I CA 2.269 63.520 61.300 -0.082 0.000 1.441 292 I CB -0.036 37.847 38.000 -0.195 0.000 1.336 292 I HN 0.851 nan 8.210 nan 0.000 0.565 293 G N 3.572 112.385 108.800 0.022 0.000 2.238 293 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 293 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 293 G C 0.934 175.887 174.900 0.089 0.000 0.996 293 G CA 0.362 45.492 45.100 0.049 0.000 0.632 293 G HN 0.655 nan 8.290 nan 0.000 0.503 294 T N 1.106 115.728 114.554 0.113 0.000 2.737 294 T HA -0.019 4.331 4.350 0.000 0.000 0.265 294 T C 2.332 177.110 174.700 0.130 0.000 1.038 294 T CA 1.708 63.920 62.100 0.187 0.000 1.144 294 T CB -0.207 68.794 68.868 0.221 0.000 0.866 294 T HN 0.539 nan 8.240 nan 0.000 0.434 295 L N 1.454 122.721 121.223 0.073 0.000 2.043 295 L HA -0.150 4.190 4.340 0.000 0.000 0.212 295 L C 2.476 179.323 176.870 -0.038 0.000 1.075 295 L CA 1.990 56.827 54.840 -0.005 0.000 0.752 295 L CB -0.873 41.205 42.059 0.032 0.000 0.891 295 L HN 0.266 nan 8.230 nan 0.000 0.432 296 Q N -1.148 118.665 119.800 0.021 0.000 2.046 296 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 296 Q C 2.252 178.265 176.000 0.022 0.000 0.975 296 Q CA 2.035 57.854 55.803 0.027 0.000 0.836 296 Q CB -0.346 28.426 28.738 0.056 0.000 0.896 296 Q HN 0.535 nan 8.270 nan 0.000 0.428 297 L N 0.602 121.863 121.223 0.064 0.000 2.042 297 L HA -0.120 4.220 4.340 0.000 0.000 0.210 297 L C 2.186 179.059 176.870 0.005 0.000 1.076 297 L CA 2.283 57.192 54.840 0.116 0.000 0.749 297 L CB -0.993 41.214 42.059 0.247 0.000 0.893 297 L HN 0.287 nan 8.230 nan 0.000 0.432 298 A N -1.167 121.464 122.820 -0.314 0.000 1.908 298 A HA -0.173 4.147 4.320 0.000 0.000 0.218 298 A C 2.285 179.642 177.584 -0.378 0.000 1.181 298 A CA 2.154 53.651 52.037 -0.899 0.000 0.627 298 A CB -1.147 17.123 19.000 -1.216 0.000 0.818 298 A HN 0.323 nan 8.150 nan 0.000 0.445 299 V N -0.003 119.791 119.914 -0.200 0.000 2.307 299 V HA -0.255 3.865 4.120 0.000 0.000 0.245 299 V C 2.421 178.499 176.094 -0.027 0.000 1.045 299 V CA 2.048 64.287 62.300 -0.101 0.000 1.024 299 V CB -0.645 31.145 31.823 -0.054 0.000 0.651 299 V HN 0.577 nan 8.190 nan 0.000 0.449 300 I N -0.728 119.863 120.570 0.034 0.000 2.226 300 I HA -0.274 3.896 4.170 0.000 0.000 0.245 300 I C 2.545 178.792 176.117 0.215 0.000 1.100 300 I CA 1.416 62.811 61.300 0.158 0.000 1.374 300 I CB -0.495 37.604 38.000 0.166 0.000 1.057 300 I HN 0.344 nan 8.210 nan 0.000 0.413 301 C N 0.513 119.883 119.300 0.117 0.000 2.429 301 C HA -0.168 4.292 4.460 0.000 0.000 0.277 301 C C 2.848 177.886 174.990 0.079 0.000 1.262 301 C CA 0.889 59.985 59.018 0.130 0.000 1.733 301 C CB -0.890 26.938 27.740 0.146 0.000 2.010 301 C HN 0.463 nan 8.230 nan 0.000 0.483 302 K N 0.898 121.293 120.400 -0.009 0.000 2.009 302 K HA -0.284 4.036 4.320 0.000 0.000 0.210 302 K C 2.151 178.731 176.600 -0.034 0.000 1.049 302 K CA 2.181 58.446 56.287 -0.037 0.000 0.929 302 K CB -0.338 32.114 32.500 -0.080 0.000 0.714 302 K HN 0.472 nan 8.250 nan 0.000 0.440 303 Q N -0.275 119.495 119.800 -0.050 0.000 2.181 303 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 303 Q C 1.093 176.911 176.000 -0.304 0.000 0.980 303 Q CA 1.816 57.508 55.803 -0.184 0.000 0.862 303 Q CB -0.087 28.510 28.738 -0.235 0.000 0.905 303 Q HN 0.392 nan 8.270 nan 0.000 0.429 304 F N -0.966 118.978 119.950 -0.010 0.000 2.664 304 F HA 0.378 4.905 4.527 0.000 0.000 0.303 304 F C 1.328 177.127 175.800 -0.002 0.000 1.092 304 F CA 0.355 58.354 58.000 -0.002 0.000 1.305 304 F CB 0.815 39.818 39.000 0.004 0.000 1.054 304 F HN 0.208 nan 8.300 nan 0.000 0.565 305 G N 1.560 110.423 108.800 0.104 0.000 2.176 305 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 305 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 305 G C 0.105 175.047 174.900 0.069 0.000 1.024 305 G CA -0.130 45.006 45.100 0.061 0.000 0.755 305 G HN 0.331 nan 8.290 nan 0.000 0.507 306 I N 0.773 121.394 120.570 0.085 0.000 2.331 306 I HA 0.251 4.421 4.170 0.000 0.000 0.292 306 I C 0.741 176.860 176.117 0.003 0.000 0.998 306 I CA -0.959 60.376 61.300 0.060 0.000 1.267 306 I CB 1.091 39.142 38.000 0.085 0.000 1.386 306 I HN -0.124 nan 8.210 nan 0.000 0.476 307 K N 5.733 126.098 120.400 -0.059 0.000 2.489 307 K HA 0.095 4.415 4.320 0.000 0.000 0.278 307 K C -0.816 175.551 176.600 -0.389 0.000 1.000 307 K CA 0.388 56.523 56.287 -0.254 0.000 1.012 307 K CB 0.568 32.920 32.500 -0.246 0.000 0.903 307 K HN 0.389 nan 8.250 nan 0.000 0.485 308 F N 4.120 123.657 119.950 -0.688 0.000 2.477 308 F HA 0.370 4.897 4.527 0.000 0.000 0.335 308 F C -1.344 174.080 175.800 -0.628 0.000 1.130 308 F CA -0.977 56.728 58.000 -0.491 0.000 0.948 308 F CB 0.685 39.554 39.000 -0.219 0.000 1.154 308 F HN 0.282 nan 8.300 nan 0.000 0.439 309 F N 5.303 124.928 119.950 -0.541 0.000 2.520 309 F HA 0.606 5.133 4.527 0.000 0.000 0.322 309 F C -0.626 174.993 175.800 -0.302 0.000 1.103 309 F CA -1.252 56.593 58.000 -0.258 0.000 0.926 309 F CB 1.846 40.769 39.000 -0.129 0.000 1.154 309 F HN 0.072 nan 8.300 nan 0.000 0.453 310 V N 4.043 124.022 119.914 0.109 0.000 2.439 310 V HA 0.518 4.638 4.120 0.000 0.000 0.282 310 V C -0.477 175.695 176.094 0.130 0.000 1.039 310 V CA -0.707 61.637 62.300 0.073 0.000 0.913 310 V CB 1.577 33.450 31.823 0.085 0.000 0.983 310 V HN 0.514 nan 8.190 nan 0.000 0.460 311 V N 4.184 124.160 119.914 0.103 0.000 2.409 311 V HA 0.942 5.062 4.120 0.000 0.000 0.291 311 V C 0.101 176.222 176.094 0.044 0.000 1.020 311 V CA -0.224 62.128 62.300 0.086 0.000 0.848 311 V CB 1.182 33.053 31.823 0.080 0.000 0.990 311 V HN 1.094 nan 8.190 nan 0.000 0.430 312 A N 6.610 129.450 122.820 0.032 0.000 2.599 312 A HA 0.924 5.244 4.320 0.000 0.000 0.294 312 A C -3.228 174.360 177.584 0.008 0.000 1.055 312 A CA -1.135 50.909 52.037 0.012 0.000 0.683 312 A CB 1.990 20.991 19.000 0.002 0.000 1.278 312 A HN 0.546 nan 8.150 nan 0.000 0.412 313 P HA 0.232 nan 4.420 nan 0.000 0.276 313 P C 0.351 177.648 177.300 -0.006 0.000 1.252 313 P CA -0.296 62.805 63.100 0.002 0.000 0.802 313 P CB 1.110 32.808 31.700 -0.003 0.000 1.035 314 K N 0.738 121.138 120.400 -0.001 0.000 2.160 314 K HA -0.161 4.160 4.320 0.000 0.000 0.206 314 K C 1.531 178.129 176.600 -0.004 0.000 1.047 314 K CA 2.236 58.520 56.287 -0.005 0.000 0.930 314 K CB -0.736 31.768 32.500 0.007 0.000 0.720 314 K HN 0.569 nan 8.250 nan 0.000 0.450 315 T N -2.657 111.894 114.554 -0.005 0.000 3.025 315 T HA -0.071 4.279 4.350 0.000 0.000 0.270 315 T C 1.462 176.151 174.700 -0.019 0.000 1.126 315 T CA 1.554 63.648 62.100 -0.010 0.000 1.105 315 T CB -0.196 68.666 68.868 -0.010 0.000 0.884 315 T HN 0.095 nan 8.240 nan 0.000 0.522 316 T N 1.442 115.982 114.554 -0.023 0.000 3.069 316 T HA 0.368 4.718 4.350 0.000 0.000 0.252 316 T C 0.483 175.160 174.700 -0.038 0.000 1.053 316 T CA -0.398 61.681 62.100 -0.034 0.000 0.964 316 T CB -0.061 68.789 68.868 -0.031 0.000 1.005 316 T HN 0.337 nan 8.240 nan 0.000 0.532 317 I N 2.965 123.521 120.570 -0.024 0.000 2.471 317 I HA 0.172 4.342 4.170 0.000 0.000 0.286 317 I C 0.167 176.270 176.117 -0.024 0.000 1.079 317 I CA -0.414 60.882 61.300 -0.007 0.000 1.398 317 I CB 0.490 38.518 38.000 0.046 0.000 1.403 317 I HN 0.075 nan 8.210 nan 0.000 0.530 318 D N 6.527 126.895 120.400 -0.053 0.000 2.396 318 D HA 0.054 4.694 4.640 0.000 0.000 0.225 318 D C 0.786 176.977 176.300 -0.182 0.000 1.121 318 D CA -0.318 53.625 54.000 -0.096 0.000 0.853 318 D CB 0.639 41.382 40.800 -0.094 0.000 1.043 318 D HN 0.473 nan 8.370 nan 0.000 0.500 319 N N 3.151 121.708 118.700 -0.238 0.000 2.314 319 N HA -0.039 4.701 4.740 0.000 0.000 0.200 319 N C 0.571 175.794 175.510 -0.478 0.000 1.135 319 N CA 0.037 52.762 53.050 -0.541 0.000 0.835 319 N CB 0.467 38.720 38.487 -0.390 0.000 0.989 319 N HN 0.212 nan 8.380 nan 0.000 0.478 320 V N -0.492 119.251 119.914 -0.284 0.000 2.950 320 V HA 0.122 4.242 4.120 0.000 0.000 0.231 320 V C 0.493 176.488 176.094 -0.164 0.000 1.205 320 V CA 0.597 62.777 62.300 -0.201 0.000 1.239 320 V CB -0.549 31.197 31.823 -0.129 0.000 1.050 320 V HN 0.163 nan 8.190 nan 0.000 0.498 321 T N 1.710 116.184 114.554 -0.134 0.000 2.871 321 T HA 0.008 4.358 4.350 0.000 0.000 0.296 321 T C 1.042 175.685 174.700 -0.095 0.000 0.998 321 T CA 0.490 62.534 62.100 -0.094 0.000 1.162 321 T CB 0.870 69.694 68.868 -0.075 0.000 0.947 321 T HN 0.427 nan 8.240 nan 0.000 0.536 322 E N 1.188 121.351 120.200 -0.062 0.000 2.086 322 E HA 0.036 4.386 4.350 0.000 0.000 0.190 322 E C 1.035 177.630 176.600 -0.009 0.000 0.975 322 E CA 0.517 56.891 56.400 -0.043 0.000 0.813 322 E CB 0.365 30.050 29.700 -0.025 0.000 0.768 322 E HN 0.549 nan 8.360 nan 0.000 0.457 323 T N -2.559 111.999 114.554 0.006 0.000 2.816 323 T HA 0.386 4.736 4.350 0.000 0.000 0.299 323 T C 0.617 175.339 174.700 0.038 0.000 1.230 323 T CA -0.121 62.004 62.100 0.042 0.000 1.007 323 T CB 1.573 70.477 68.868 0.060 0.000 1.289 323 T HN 0.048 nan 8.240 nan 0.000 0.508 324 G N 0.702 109.539 108.800 0.062 0.000 2.448 324 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 324 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 324 G C 0.905 175.830 174.900 0.041 0.000 1.127 324 G CA 0.777 45.907 45.100 0.051 0.000 0.766 324 G HN 0.749 nan 8.290 nan 0.000 0.552 325 D N 0.835 121.260 120.400 0.042 0.000 2.309 325 D HA -0.039 4.601 4.640 0.000 0.000 0.212 325 D C 1.247 177.564 176.300 0.028 0.000 0.968 325 D CA 0.703 54.725 54.000 0.037 0.000 0.882 325 D CB 0.007 40.828 40.800 0.035 0.000 0.918 325 D HN 0.210 nan 8.370 nan 0.000 0.503 326 D N -0.347 120.063 120.400 0.018 0.000 2.349 326 D HA 0.111 4.751 4.640 0.000 0.000 0.214 326 D C 0.588 176.887 176.300 -0.002 0.000 1.063 326 D CA -0.115 53.889 54.000 0.006 0.000 0.847 326 D CB 0.675 41.472 40.800 -0.004 0.000 0.933 326 D HN 0.258 nan 8.370 nan 0.000 0.513 327 I N 1.373 121.944 120.570 0.002 0.000 2.441 327 I HA 0.129 4.299 4.170 0.000 0.000 0.287 327 I C 0.549 176.665 176.117 -0.001 0.000 1.049 327 I CA -0.489 60.803 61.300 -0.014 0.000 1.381 327 I CB 1.280 39.267 38.000 -0.021 0.000 1.409 327 I HN -0.330 nan 8.210 nan 0.000 0.523 328 I N 6.769 127.330 120.570 -0.014 0.000 2.396 328 I HA 0.134 4.304 4.170 0.000 0.000 0.289 328 I C -0.293 175.828 176.117 0.007 0.000 1.056 328 I CA -0.240 61.062 61.300 0.004 0.000 1.365 328 I CB 1.026 39.024 38.000 -0.003 0.000 1.407 328 I HN 0.223 nan 8.210 nan 0.000 0.509 329 V N 6.886 126.834 119.914 0.056 0.000 2.334 329 V HA 0.157 4.277 4.120 0.000 0.000 0.281 329 V C 0.357 176.534 176.094 0.138 0.000 1.016 329 V CA -0.740 61.628 62.300 0.113 0.000 0.832 329 V CB 1.322 33.226 31.823 0.134 0.000 0.999 329 V HN 0.701 nan 8.190 nan 0.000 0.439 330 E N 4.162 124.488 120.200 0.209 0.000 2.465 330 E HA 0.056 4.406 4.350 0.000 0.000 0.260 330 E C -0.323 176.325 176.600 0.080 0.000 0.980 330 E CA 0.168 56.666 56.400 0.163 0.000 0.927 330 E CB 0.608 30.457 29.700 0.249 0.000 0.934 330 E HN 0.682 nan 8.360 nan 0.000 0.459 331 E N 3.966 124.189 120.200 0.037 0.000 2.171 331 E HA 0.311 4.661 4.350 0.000 0.000 0.271 331 E C -0.505 176.094 176.600 -0.003 0.000 0.916 331 E CA -0.639 55.751 56.400 -0.018 0.000 0.774 331 E CB 1.627 31.333 29.700 0.010 0.000 1.128 331 E HN 0.378 nan 8.360 nan 0.000 0.403 332 R N 1.662 122.147 120.500 -0.025 0.000 2.674 332 R HA 0.268 4.608 4.340 0.000 0.000 0.266 332 R C 0.206 176.521 176.300 0.025 0.000 1.016 332 R CA -1.029 55.073 56.100 0.003 0.000 1.062 332 R CB 0.707 31.002 30.300 -0.010 0.000 1.142 332 R HN 0.456 nan 8.270 nan 0.000 0.517 333 N N 2.722 121.442 118.700 0.034 0.000 2.357 333 N HA -0.057 4.683 4.740 0.000 0.000 0.257 333 N C -1.549 173.992 175.510 0.051 0.000 1.250 333 N CA -0.790 52.283 53.050 0.038 0.000 0.862 333 N CB 0.800 39.309 38.487 0.036 0.000 1.066 333 N HN 0.320 nan 8.380 nan 0.000 0.468 334 P HA -0.127 nan 4.420 nan 0.000 0.219 334 P C 0.581 177.916 177.300 0.058 0.000 1.146 334 P CA 1.104 64.221 63.100 0.029 0.000 0.808 334 P CB 0.380 32.068 31.700 -0.020 0.000 0.779 335 E N 0.524 120.754 120.200 0.049 0.000 2.265 335 E HA -0.162 4.188 4.350 0.000 0.000 0.196 335 E C 1.773 178.422 176.600 0.081 0.000 0.996 335 E CA 0.877 57.310 56.400 0.055 0.000 0.832 335 E CB -0.368 29.352 29.700 0.033 0.000 0.756 335 E HN 0.537 nan 8.360 nan 0.000 0.491 336 E N -0.619 119.636 120.200 0.092 0.000 2.347 336 E HA -0.072 4.279 4.350 0.000 0.000 0.196 336 E C 1.597 178.274 176.600 0.128 0.000 1.008 336 E CA 0.215 56.667 56.400 0.087 0.000 0.852 336 E CB -0.055 29.692 29.700 0.078 0.000 0.783 336 E HN 0.274 nan 8.360 nan 0.000 0.505 337 F N 1.222 121.168 119.950 -0.008 0.000 2.274 337 F HA 0.064 4.591 4.527 0.000 0.000 0.288 337 F C 1.903 177.701 175.800 -0.003 0.000 1.069 337 F CA 0.418 58.413 58.000 -0.007 0.000 1.343 337 F CB 0.407 39.404 39.000 -0.004 0.000 1.089 337 F HN -0.247 nan 8.300 nan 0.000 0.517 338 K N 0.331 120.957 120.400 0.375 0.000 2.366 338 K HA 0.096 4.416 4.320 0.000 0.000 0.198 338 K C -0.247 176.435 176.600 0.136 0.000 1.044 338 K CA 0.280 56.708 56.287 0.235 0.000 0.973 338 K CB 0.589 33.137 32.500 0.081 0.000 0.767 338 K HN 0.038 nan 8.250 nan 0.000 0.475 339 V N 1.794 121.768 119.914 0.100 0.000 2.495 339 V HA 0.222 4.342 4.120 0.000 0.000 0.298 339 V C -0.449 175.655 176.094 0.017 0.000 1.031 339 V CA -0.886 61.441 62.300 0.045 0.000 0.871 339 V CB 2.018 33.858 31.823 0.028 0.000 0.988 339 V HN -0.225 nan 8.190 nan 0.000 0.432 340 V N 3.661 123.573 119.914 -0.005 0.000 2.398 340 V HA 0.425 4.545 4.120 0.000 0.000 0.286 340 V C 0.320 176.382 176.094 -0.053 0.000 1.026 340 V CA -0.321 61.957 62.300 -0.038 0.000 0.868 340 V CB 2.001 33.803 31.823 -0.034 0.000 0.982 340 V HN 0.936 nan 8.190 nan 0.000 0.443 341 T N 4.145 118.647 114.554 -0.087 0.000 2.799 341 T HA 0.738 5.088 4.350 0.000 0.000 0.286 341 T C 0.411 175.050 174.700 -0.101 0.000 0.973 341 T CA 0.088 62.132 62.100 -0.094 0.000 1.035 341 T CB 1.420 70.212 68.868 -0.127 0.000 0.932 341 T HN 1.068 nan 8.240 nan 0.000 0.469 342 G N 0.994 109.747 108.800 -0.079 0.000 2.619 342 G HA2 0.542 4.502 3.960 0.000 0.000 0.305 342 G HA3 0.542 4.502 3.960 0.000 0.000 0.305 342 G C -0.972 173.890 174.900 -0.062 0.000 1.330 342 G CA -0.566 44.487 45.100 -0.077 0.000 0.789 342 G HN 0.644 nan 8.290 nan 0.000 0.487 343 T N -0.206 114.314 114.554 -0.057 0.000 2.889 343 T HA 0.468 4.818 4.350 0.000 0.000 0.291 343 T C 0.297 174.977 174.700 -0.033 0.000 0.995 343 T CA -0.244 61.828 62.100 -0.046 0.000 1.092 343 T CB 0.846 69.686 68.868 -0.048 0.000 0.954 343 T HN 0.463 nan 8.240 nan 0.000 0.506 344 V N 6.537 126.435 119.914 -0.027 0.000 2.572 344 V HA 0.240 4.360 4.120 0.000 0.000 0.291 344 V C 0.246 176.331 176.094 -0.015 0.000 1.039 344 V CA -0.292 61.996 62.300 -0.020 0.000 1.055 344 V CB 0.475 32.288 31.823 -0.017 0.000 0.969 344 V HN 0.661 nan 8.190 nan 0.000 0.482 345 I N 4.331 124.893 120.570 -0.013 0.000 2.441 345 I HA 0.299 4.470 4.170 0.000 0.000 0.295 345 I C 0.340 176.453 176.117 -0.006 0.000 0.994 345 I CA -0.837 60.458 61.300 -0.009 0.000 1.144 345 I CB 1.581 39.577 38.000 -0.008 0.000 1.314 345 I HN 0.574 nan 8.210 nan 0.000 0.445 346 N N 8.251 126.948 118.700 -0.004 0.000 2.429 346 N HA 0.052 4.793 4.740 0.000 0.000 0.271 346 N C -1.906 173.603 175.510 -0.001 0.000 1.272 346 N CA -0.882 52.166 53.050 -0.002 0.000 0.921 346 N CB 1.151 39.638 38.487 -0.001 0.000 1.128 346 N HN 0.268 nan 8.380 nan 0.000 0.481 347 P HA 0.074 nan 4.420 nan 0.000 0.245 347 P C 0.104 177.405 177.300 0.001 0.000 1.212 347 P CA 0.803 63.903 63.100 -0.000 0.000 0.774 347 P CB 0.521 32.221 31.700 -0.000 0.000 0.999 348 E N -0.129 120.072 120.200 0.001 0.000 2.162 348 E HA -0.025 4.325 4.350 0.000 0.000 0.193 348 E C 1.446 178.047 176.600 0.002 0.000 0.953 348 E CA 0.687 57.088 56.400 0.002 0.000 0.849 348 E CB -0.157 29.544 29.700 0.001 0.000 0.810 348 E HN 0.237 nan 8.360 nan 0.000 0.470 349 N N -1.079 117.622 118.700 0.002 0.000 2.166 349 N HA 0.089 4.829 4.740 0.000 0.000 0.213 349 N C 1.086 176.598 175.510 0.003 0.000 1.222 349 N CA 0.778 53.830 53.050 0.003 0.000 0.900 349 N CB 1.058 39.547 38.487 0.002 0.000 1.055 349 N HN 0.157 nan 8.380 nan 0.000 0.515 350 G N 0.340 109.142 108.800 0.002 0.000 2.159 350 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 350 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 350 G C 0.069 174.970 174.900 0.002 0.000 0.977 350 G CA 0.592 45.694 45.100 0.002 0.000 0.652 350 G HN 0.890 nan 8.290 nan 0.000 0.531 351 S N -0.252 115.448 115.700 0.001 0.000 2.632 351 S HA 0.722 5.192 4.470 0.000 0.000 0.267 351 S C 0.626 175.226 174.600 -0.001 0.000 1.276 351 S CA -0.872 57.329 58.200 0.001 0.000 0.998 351 S CB 1.544 64.745 63.200 0.002 0.000 0.953 351 S HN 0.645 nan 8.310 nan 0.000 0.547 352 L N 1.397 122.619 121.223 -0.002 0.000 2.490 352 L HA 0.163 4.503 4.340 0.000 0.000 0.274 352 L C 0.110 176.977 176.870 -0.005 0.000 1.201 352 L CA -0.446 54.391 54.840 -0.005 0.000 0.869 352 L CB -0.048 42.009 42.059 -0.005 0.000 1.123 352 L HN 0.551 nan 8.230 nan 0.000 0.484 353 I N 4.668 125.234 120.570 -0.007 0.000 2.416 353 I HA 0.226 4.396 4.170 0.000 0.000 0.288 353 I C 0.241 176.354 176.117 -0.007 0.000 1.051 353 I CA 0.079 61.375 61.300 -0.006 0.000 1.375 353 I CB 0.698 38.694 38.000 -0.007 0.000 1.407 353 I HN 0.425 nan 8.210 nan 0.000 0.516 354 L N 6.502 127.722 121.223 -0.005 0.000 2.325 354 L HA 0.396 4.736 4.340 0.000 0.000 0.278 354 L C 0.347 177.215 176.870 -0.004 0.000 1.023 354 L CA -1.037 53.801 54.840 -0.004 0.000 0.811 354 L CB 1.487 43.545 42.059 -0.002 0.000 1.249 354 L HN 0.600 nan 8.230 nan 0.000 0.431 355 N N 0.728 119.425 118.700 -0.004 0.000 2.347 355 N HA 0.011 4.751 4.740 0.000 0.000 0.253 355 N C 0.517 176.025 175.510 -0.002 0.000 1.274 355 N CA -0.465 52.583 53.050 -0.004 0.000 0.941 355 N CB 0.388 38.872 38.487 -0.005 0.000 1.200 355 N HN 0.512 nan 8.380 nan 0.000 0.514 356 E N -0.465 119.734 120.200 -0.002 0.000 2.208 356 E HA -0.215 4.136 4.350 0.000 0.000 0.202 356 E C 1.010 177.610 176.600 -0.000 0.000 1.014 356 E CA 2.335 58.735 56.400 -0.001 0.000 0.819 356 E CB -0.662 29.037 29.700 -0.001 0.000 0.735 356 E HN 0.700 nan 8.360 nan 0.000 0.469 357 S N -0.968 114.732 115.700 -0.000 0.000 2.605 357 S HA 0.385 4.855 4.470 0.000 0.000 0.217 357 S C 1.432 176.033 174.600 0.001 0.000 0.958 357 S CA 0.043 58.243 58.200 0.001 0.000 0.919 357 S CB 0.444 63.645 63.200 0.001 0.000 0.780 357 S HN 0.488 nan 8.310 nan 0.000 0.507 358 G N 1.640 110.440 108.800 0.000 0.000 2.137 358 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 358 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 358 G C -0.411 174.489 174.900 0.001 0.000 1.002 358 G CA -0.189 44.911 45.100 0.001 0.000 0.702 358 G HN 0.595 nan 8.290 nan 0.000 0.515 359 E N 0.635 120.835 120.200 -0.001 0.000 2.214 359 E HA 0.488 4.838 4.350 0.000 0.000 0.274 359 E C -2.533 174.063 176.600 -0.007 0.000 0.977 359 E CA -2.367 54.032 56.400 -0.003 0.000 0.827 359 E CB 1.427 31.125 29.700 -0.003 0.000 1.130 359 E HN 0.116 nan 8.360 nan 0.000 0.394 360 P HA -0.004 nan 4.420 nan 0.000 0.268 360 P C -0.656 176.633 177.300 -0.019 0.000 1.208 360 P CA 0.492 63.583 63.100 -0.016 0.000 0.777 360 P CB 0.475 32.161 31.700 -0.023 0.000 0.875 361 I N 0.822 121.380 120.570 -0.020 0.000 2.474 361 I HA 0.227 4.397 4.170 0.000 0.000 0.294 361 I C 0.396 176.496 176.117 -0.028 0.000 1.005 361 I CA -0.608 60.679 61.300 -0.021 0.000 1.113 361 I CB 1.895 39.886 38.000 -0.016 0.000 1.289 361 I HN 0.144 nan 8.210 nan 0.000 0.436 362 T N 3.917 118.453 114.554 -0.030 0.000 2.907 362 T HA 0.516 4.866 4.350 0.000 0.000 0.298 362 T C 0.246 174.927 174.700 -0.031 0.000 1.017 362 T CA -0.378 61.700 62.100 -0.037 0.000 1.118 362 T CB 1.232 70.075 68.868 -0.040 0.000 0.948 362 T HN 0.863 nan 8.240 nan 0.000 0.531 363 G N 1.567 110.346 108.800 -0.035 0.000 2.672 363 G HA2 0.681 4.641 3.960 0.000 0.000 0.292 363 G HA3 0.681 4.641 3.960 0.000 0.000 0.292 363 G C -1.665 173.216 174.900 -0.032 0.000 1.375 363 G CA -0.868 44.215 45.100 -0.028 0.000 0.890 363 G HN 0.548 nan 8.290 nan 0.000 0.476 364 K N -0.353 120.033 120.400 -0.023 0.000 2.427 364 K HA 0.646 4.966 4.320 0.000 0.000 0.252 364 K C -0.818 175.774 176.600 -0.013 0.000 0.931 364 K CA -0.844 55.430 56.287 -0.022 0.000 0.793 364 K CB 2.860 35.348 32.500 -0.019 0.000 1.211 364 K HN 0.606 nan 8.250 nan 0.000 0.426 365 V N -1.389 118.519 119.914 -0.011 0.000 2.735 365 V HA 0.787 4.907 4.120 0.000 0.000 0.310 365 V C 0.001 176.100 176.094 0.008 0.000 1.061 365 V CA -0.870 61.429 62.300 -0.002 0.000 0.913 365 V CB 1.714 33.536 31.823 -0.002 0.000 1.005 365 V HN 0.777 nan 8.190 nan 0.000 0.428 366 G N 2.605 111.413 108.800 0.014 0.000 2.353 366 G HA2 0.566 4.526 3.960 0.000 0.000 0.284 366 G HA3 0.566 4.526 3.960 0.000 0.000 0.284 366 G C -0.065 174.854 174.900 0.031 0.000 1.172 366 G CA -0.076 45.039 45.100 0.025 0.000 0.854 366 G HN 1.519 nan 8.290 nan 0.000 0.485 367 I N -0.327 120.274 120.570 0.051 0.000 4.050 367 I HA 0.694 4.864 4.170 0.000 0.000 0.327 367 I C 0.596 176.755 176.117 0.070 0.000 1.473 367 I CA -1.373 59.961 61.300 0.057 0.000 1.124 367 I CB 0.264 38.301 38.000 0.062 0.000 1.129 367 I HN 0.513 nan 8.210 nan 0.000 0.428 368 A N 0.409 123.263 122.820 0.057 0.000 2.606 368 A HA 0.890 5.211 4.320 0.000 0.000 0.293 368 A C -2.930 174.663 177.584 0.015 0.000 1.082 368 A CA -1.135 50.926 52.037 0.039 0.000 0.685 368 A CB 0.239 19.263 19.000 0.040 0.000 1.284 368 A HN 0.046 nan 8.150 nan 0.000 0.408 369 P HA 0.196 nan 4.420 nan 0.000 0.266 369 P C 1.096 178.389 177.300 -0.012 0.000 1.195 369 P CA -0.430 62.668 63.100 -0.004 0.000 0.768 369 P CB 0.477 32.173 31.700 -0.007 0.000 0.838 370 L N 3.237 124.455 121.223 -0.008 0.000 2.064 370 L HA -0.269 4.071 4.340 0.000 0.000 0.216 370 L C 1.676 178.535 176.870 -0.019 0.000 1.077 370 L CA 2.136 56.969 54.840 -0.011 0.000 0.766 370 L CB -0.848 41.208 42.059 -0.006 0.000 0.890 370 L HN 0.364 nan 8.230 nan 0.000 0.435 371 E N -0.635 119.554 120.200 -0.018 0.000 2.216 371 E HA 0.012 4.362 4.350 0.000 0.000 0.192 371 E C 0.702 177.285 176.600 -0.029 0.000 0.988 371 E CA 0.259 56.648 56.400 -0.020 0.000 0.834 371 E CB -0.159 29.533 29.700 -0.014 0.000 0.772 371 E HN 0.438 nan 8.360 nan 0.000 0.479 372 I N 1.964 122.511 120.570 -0.039 0.000 2.598 372 I HA -0.090 4.080 4.170 0.000 0.000 0.284 372 I C 0.271 176.341 176.117 -0.078 0.000 1.140 372 I CA 0.202 61.469 61.300 -0.055 0.000 1.420 372 I CB 0.292 38.255 38.000 -0.061 0.000 1.387 372 I HN 0.022 nan 8.210 nan 0.000 0.553 373 N N 6.105 124.765 118.700 -0.067 0.000 2.492 373 N HA 0.263 5.003 4.740 0.000 0.000 0.260 373 N C -0.815 174.624 175.510 -0.119 0.000 1.215 373 N CA -0.248 52.760 53.050 -0.069 0.000 0.923 373 N CB 0.829 39.293 38.487 -0.039 0.000 1.092 373 N HN 0.452 nan 8.380 nan 0.000 0.448 374 V N 1.060 120.884 119.914 -0.151 0.000 3.001 374 V HA 0.637 4.757 4.120 0.000 0.000 0.314 374 V C -1.155 174.950 176.094 0.017 0.000 1.099 374 V CA -1.060 61.091 62.300 -0.248 0.000 0.989 374 V CB 1.656 33.035 31.823 -0.740 0.000 1.040 374 V HN 0.710 nan 8.190 nan 0.000 0.434 375 W N 3.335 124.573 121.300 -0.103 0.000 2.417 375 W HA 0.687 5.347 4.660 0.000 0.000 0.315 375 W C -0.224 176.382 176.519 0.145 0.000 1.045 375 W CA -0.906 56.455 57.345 0.026 0.000 1.221 375 W CB 1.505 30.994 29.460 0.049 0.000 1.309 375 W HN 0.801 nan 8.180 nan 0.000 0.453 376 N N 7.279 125.922 118.700 -0.094 0.000 2.679 376 N HA 0.305 5.045 4.740 0.000 0.000 0.302 376 N C -2.840 172.482 175.510 -0.313 0.000 1.941 376 N CA -1.788 51.209 53.050 -0.087 0.000 0.875 376 N CB 0.834 39.380 38.487 0.099 0.000 1.278 376 N HN 0.040 nan 8.380 nan 0.000 0.490 377 P HA 0.136 nan 4.420 nan 0.000 0.276 377 P C 0.267 177.327 177.300 -0.400 0.000 1.230 377 P CA -0.096 62.693 63.100 -0.518 0.000 0.776 377 P CB 1.612 32.833 31.700 -0.799 0.000 0.888 378 A N 3.163 125.766 122.820 -0.362 0.000 2.067 378 A HA 0.162 4.482 4.320 0.000 0.000 0.217 378 A C 0.379 177.320 177.584 -1.072 0.000 1.156 378 A CA 0.930 52.545 52.037 -0.703 0.000 0.683 378 A CB -0.556 17.963 19.000 -0.801 0.000 0.808 378 A HN 0.526 nan 8.150 nan 0.000 0.455 379 F N -0.913 118.970 119.950 -0.112 0.000 2.629 379 F HA 0.524 5.051 4.527 0.000 0.000 0.316 379 F C -0.497 175.264 175.800 -0.066 0.000 1.081 379 F CA -1.382 56.577 58.000 -0.069 0.000 0.954 379 F CB 1.545 40.520 39.000 -0.041 0.000 1.337 379 F HN 0.163 nan 8.300 nan 0.000 0.474 380 D N -0.198 120.305 120.400 0.171 0.000 2.585 380 D HA 0.576 5.216 4.640 0.000 0.000 0.254 380 D C -1.322 175.058 176.300 0.134 0.000 1.067 380 D CA -0.466 53.612 54.000 0.130 0.000 1.090 380 D CB 1.332 42.191 40.800 0.098 0.000 1.408 380 D HN 0.188 nan 8.370 nan 0.000 0.554 381 I N 0.322 120.957 120.570 0.109 0.000 2.406 381 I HA 0.296 4.466 4.170 0.000 0.000 0.290 381 I C -0.243 175.917 176.117 0.073 0.000 0.999 381 I CA -0.474 60.879 61.300 0.088 0.000 1.124 381 I CB 1.115 39.161 38.000 0.076 0.000 1.289 381 I HN 0.369 nan 8.210 nan 0.000 0.441 382 T N 8.136 122.735 114.554 0.075 0.000 2.743 382 T HA 0.357 4.707 4.350 0.000 0.000 0.292 382 T C -2.365 172.368 174.700 0.056 0.000 0.972 382 T CA -1.229 60.897 62.100 0.045 0.000 0.967 382 T CB 1.304 70.213 68.868 0.069 0.000 0.926 382 T HN 0.354 nan 8.240 nan 0.000 0.459 383 P HA 0.060 nan 4.420 nan 0.000 0.272 383 P C 1.037 178.359 177.300 0.038 0.000 1.223 383 P CA -0.324 62.785 63.100 0.015 0.000 0.784 383 P CB 0.537 32.200 31.700 -0.063 0.000 0.923 384 H N 2.594 121.749 119.070 0.142 0.000 2.489 384 H HA -0.164 4.392 4.556 0.000 0.000 0.293 384 H C 1.097 176.571 175.328 0.243 0.000 1.066 384 H CA 1.722 57.938 56.048 0.281 0.000 1.305 384 H CB -0.703 29.311 29.762 0.420 0.000 1.386 384 H HN 0.523 nan 8.280 nan 0.000 0.551 385 E N 1.627 121.669 120.200 -0.265 0.000 2.209 385 E HA -0.122 4.228 4.350 0.000 0.000 0.196 385 E C 1.963 178.536 176.600 -0.044 0.000 0.993 385 E CA 1.200 57.510 56.400 -0.149 0.000 0.819 385 E CB -0.348 29.227 29.700 -0.209 0.000 0.745 385 E HN 0.459 nan 8.360 nan 0.000 0.477 386 L N 0.560 121.759 121.223 -0.041 0.000 2.592 386 L HA 0.274 4.614 4.340 0.000 0.000 0.227 386 L C 0.509 177.366 176.870 -0.021 0.000 1.127 386 L CA -0.176 54.608 54.840 -0.093 0.000 0.884 386 L CB 0.133 42.070 42.059 -0.204 0.000 1.065 386 L HN 0.132 nan 8.230 nan 0.000 0.457 387 I N -0.130 120.550 120.570 0.183 0.000 2.321 387 I HA 0.081 4.251 4.170 0.000 0.000 0.291 387 I C 0.617 176.949 176.117 0.358 0.000 0.998 387 I CA -0.235 61.291 61.300 0.376 0.000 1.227 387 I CB 1.517 39.791 38.000 0.457 0.000 1.368 387 I HN -0.013 nan 8.210 nan 0.000 0.466 388 D N 4.720 125.230 120.400 0.184 0.000 2.234 388 D HA 0.097 4.737 4.640 0.000 0.000 0.205 388 D C 0.794 177.271 176.300 0.295 0.000 0.962 388 D CA 0.673 54.714 54.000 0.068 0.000 0.855 388 D CB 0.677 41.320 40.800 -0.261 0.000 0.951 388 D HN 0.726 nan 8.370 nan 0.000 0.500 389 G N 0.070 109.159 108.800 0.481 0.000 2.702 389 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 389 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 389 G C -1.509 173.725 174.900 0.557 0.000 1.463 389 G CA -0.702 44.808 45.100 0.683 0.000 0.890 389 G HN -0.019 nan 8.290 nan 0.000 0.534 390 I N 1.756 122.579 120.570 0.422 0.000 2.355 390 I HA 0.403 4.573 4.170 0.000 0.000 0.288 390 I C -0.331 175.953 176.117 0.278 0.000 0.999 390 I CA -0.618 60.812 61.300 0.216 0.000 1.163 390 I CB 1.708 39.669 38.000 -0.066 0.000 1.316 390 I HN 0.211 nan 8.210 nan 0.000 0.454 391 I N 6.311 127.002 120.570 0.201 0.000 2.339 391 I HA 0.392 4.562 4.170 0.000 0.000 0.290 391 I C 0.400 176.587 176.117 0.117 0.000 0.994 391 I CA -0.110 61.276 61.300 0.143 0.000 1.191 391 I CB 1.659 39.703 38.000 0.073 0.000 1.343 391 I HN 0.616 nan 8.210 nan 0.000 0.458 392 T N 1.005 115.642 114.554 0.138 0.000 2.831 392 T HA 0.253 4.603 4.350 0.000 0.000 0.287 392 T C 0.815 175.559 174.700 0.073 0.000 1.070 392 T CA -0.705 61.462 62.100 0.112 0.000 1.010 392 T CB 1.651 70.627 68.868 0.180 0.000 1.264 392 T HN 0.623 nan 8.240 nan 0.000 0.532 393 E N 0.302 120.534 120.200 0.055 0.000 2.338 393 E HA -0.143 4.207 4.350 0.000 0.000 0.197 393 E C 0.923 177.546 176.600 0.039 0.000 1.007 393 E CA 1.153 57.572 56.400 0.030 0.000 0.849 393 E CB -0.180 29.532 29.700 0.020 0.000 0.774 393 E HN 0.865 nan 8.360 nan 0.000 0.506 394 E N 0.633 120.885 120.200 0.087 0.000 2.472 394 E HA 0.284 4.634 4.350 0.000 0.000 0.196 394 E C 0.638 177.238 176.600 0.001 0.000 1.033 394 E CA 0.323 56.771 56.400 0.079 0.000 0.886 394 E CB 0.809 30.608 29.700 0.164 0.000 0.944 394 E HN 0.378 nan 8.360 nan 0.000 0.492 395 G N 0.346 109.143 108.800 -0.005 0.000 2.334 395 G HA2 -0.102 3.858 3.960 0.000 0.000 0.315 395 G HA3 -0.102 3.858 3.960 0.000 0.000 0.315 395 G C -1.280 173.553 174.900 -0.112 0.000 1.284 395 G CA -0.876 44.150 45.100 -0.123 0.000 0.985 395 G HN -0.025 nan 8.290 nan 0.000 0.504 396 V N 0.732 120.543 119.914 -0.172 0.000 2.370 396 V HA 0.613 4.733 4.120 0.000 0.000 0.279 396 V C -0.379 175.641 176.094 -0.123 0.000 1.029 396 V CA -0.365 61.912 62.300 -0.038 0.000 0.870 396 V CB 0.825 32.645 31.823 -0.005 0.000 0.984 396 V HN 0.530 nan 8.190 nan 0.000 0.451 397 F N 3.363 123.401 119.950 0.147 0.000 2.408 397 F HA 0.629 5.156 4.527 0.000 0.000 0.344 397 F C 0.891 176.930 175.800 0.399 0.000 1.112 397 F CA -0.258 57.877 58.000 0.225 0.000 1.096 397 F CB 1.839 40.961 39.000 0.203 0.000 1.129 397 F HN 0.585 nan 8.300 nan 0.000 0.486 398 T N -0.403 114.396 114.554 0.409 0.000 2.887 398 T HA 0.533 4.883 4.350 0.000 0.000 0.292 398 T C -0.709 173.936 174.700 -0.092 0.000 1.087 398 T CA -1.397 60.837 62.100 0.224 0.000 1.009 398 T CB 1.568 70.516 68.868 0.133 0.000 1.203 398 T HN 0.379 nan 8.240 nan 0.000 0.518 399 K N 1.813 121.982 120.400 -0.385 0.000 2.270 399 K HA 0.346 4.666 4.320 0.000 0.000 0.276 399 K C 0.592 177.097 176.600 -0.158 0.000 1.023 399 K CA -0.739 55.292 56.287 -0.427 0.000 0.955 399 K CB 0.430 32.636 32.500 -0.491 0.000 0.975 399 K HN 0.742 nan 8.250 nan 0.000 0.471 400 N N -0.147 118.490 118.700 -0.106 0.000 2.327 400 N HA -0.064 4.676 4.740 0.000 0.000 0.257 400 N C 0.612 176.097 175.510 -0.042 0.000 1.281 400 N CA -0.139 52.883 53.050 -0.046 0.000 0.942 400 N CB 0.266 38.742 38.487 -0.018 0.000 1.199 400 N HN 0.482 nan 8.380 nan 0.000 0.532 401 S N -2.035 113.652 115.700 -0.022 0.000 2.507 401 S HA -0.076 4.394 4.470 0.000 0.000 0.235 401 S C 1.213 175.806 174.600 -0.012 0.000 0.988 401 S CA 0.574 58.764 58.200 -0.016 0.000 0.944 401 S CB -0.621 62.574 63.200 -0.008 0.000 0.762 401 S HN 0.510 nan 8.310 nan 0.000 0.526 402 S N 0.463 116.158 115.700 -0.008 0.000 2.593 402 S HA 0.421 4.891 4.470 0.000 0.000 0.217 402 S C 1.368 175.974 174.600 0.010 0.000 0.966 402 S CA 0.396 58.598 58.200 0.004 0.000 0.914 402 S CB -0.170 63.037 63.200 0.012 0.000 0.776 402 S HN 1.061 nan 8.310 nan 0.000 0.523 403 G N 1.587 110.379 108.800 -0.014 0.000 2.137 403 G HA2 -0.176 3.784 3.960 0.000 0.000 0.237 403 G HA3 -0.176 3.784 3.960 0.000 0.000 0.237 403 G C -0.413 174.505 174.900 0.030 0.000 1.002 403 G CA -0.218 44.878 45.100 -0.007 0.000 0.702 403 G HN 0.386 nan 8.290 nan 0.000 0.515 404 E N -0.559 119.623 120.200 -0.030 0.000 2.183 404 E HA 0.639 4.989 4.350 0.000 0.000 0.271 404 E C 0.094 176.623 176.600 -0.118 0.000 0.919 404 E CA -0.957 55.415 56.400 -0.047 0.000 0.781 404 E CB 0.874 30.572 29.700 -0.004 0.000 1.140 404 E HN 0.107 nan 8.360 nan 0.000 0.402 405 F N 1.151 121.084 119.950 -0.028 0.000 2.410 405 F HA 0.107 4.634 4.527 0.000 0.000 0.334 405 F C 1.170 176.971 175.800 0.001 0.000 1.134 405 F CA 0.236 58.245 58.000 0.016 0.000 1.227 405 F CB 0.676 39.675 39.000 -0.003 0.000 1.194 405 F HN 0.157 nan 8.300 nan 0.000 0.571 406 Q N 3.483 123.433 119.800 0.250 0.000 2.607 406 Q HA 0.306 4.646 4.340 0.000 0.000 0.247 406 Q C -0.120 175.904 176.000 0.040 0.000 1.033 406 Q CA -0.047 55.831 55.803 0.123 0.000 0.769 406 Q CB 0.764 29.569 28.738 0.112 0.000 1.169 406 Q HN 0.656 nan 8.270 nan 0.000 0.508 407 L N 0.946 122.050 121.223 -0.199 0.000 2.629 407 L HA 0.077 4.417 4.340 0.000 0.000 0.230 407 L C 0.960 177.171 176.870 -1.099 0.000 1.151 407 L CA 0.028 54.490 54.840 -0.631 0.000 0.924 407 L CB 0.108 41.825 42.059 -0.569 0.000 1.137 407 L HN 0.423 nan 8.230 nan 0.000 0.457 408 E N 0.559 120.295 120.200 -0.773 0.000 2.160 408 E HA -0.203 4.147 4.350 0.000 0.000 0.195 408 E C 2.364 178.643 176.600 -0.535 0.000 0.991 408 E CA 1.539 57.460 56.400 -0.799 0.000 0.810 408 E CB -0.150 29.430 29.700 -0.201 0.000 0.742 408 E HN 0.486 nan 8.360 nan 0.000 0.466 409 S N -0.029 115.494 115.700 -0.294 0.000 2.447 409 S HA -0.079 4.391 4.470 0.000 0.000 0.233 409 S C 1.671 176.195 174.600 -0.128 0.000 1.006 409 S CA 0.649 58.787 58.200 -0.104 0.000 0.957 409 S CB -0.243 62.992 63.200 0.059 0.000 0.773 409 S HN 0.240 nan 8.310 nan 0.000 0.507 410 L N 0.114 121.147 121.223 -0.316 0.000 2.592 410 L HA 0.361 4.701 4.340 0.000 0.000 0.227 410 L C 0.104 176.983 176.870 0.016 0.000 1.127 410 L CA -0.325 54.400 54.840 -0.192 0.000 0.884 410 L CB -0.239 41.633 42.059 -0.312 0.000 1.065 410 L HN 0.206 nan 8.230 nan 0.000 0.457 411 F N 0.000 119.920 119.950 -0.050 0.000 2.286 411 F HA 0.000 4.527 4.527 0.000 0.000 0.279 411 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 411 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 411 F HN 0.000 nan 8.300 nan 0.000 0.574