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 2ick_1_A DATA FIRST_RESID 9 DATA SEQUENCE HLDKQQVQLL AEMCILIDEN DNKIGAETKK NCHLNENIEK GLLHRAFSVF DATA SEQUENCE LFNTENKLLL QQRSDAKITF PGCFTNTCCS HPLSNPAELE ESDALGVRRA DATA SEQUENCE AQRRLKAELG IPLEEVPPEE INYLTRIHYK AQSDGIWGEH EIDYILLVRK DATA SEQUENCE NVTLNPDPNE IKSYCYVSKE ELKELLKKAA SGEIKITPWF KIIAATFLFK DATA SEQUENCE WWDNLNHLNQ FVDHEKIYRM 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.332 175.328 0.007 0.000 0.993 9 H CA 0.000 56.059 56.048 0.018 0.000 1.023 9 H CB 0.000 29.778 29.762 0.027 0.000 1.292 10 L N 2.383 123.334 121.223 -0.453 0.000 2.456 10 L HA 0.230 4.568 4.340 -0.003 0.000 0.257 10 L C 0.517 177.282 176.870 -0.175 0.000 1.162 10 L CA -0.408 54.229 54.840 -0.339 0.000 0.808 10 L CB 0.773 42.584 42.059 -0.413 0.000 1.136 10 L HN 0.083 nan 8.230 nan 0.000 0.466 11 D N 0.270 120.581 120.400 -0.148 0.000 2.531 11 D HA -0.059 4.579 4.640 -0.003 0.000 0.239 11 D C 0.853 177.093 176.300 -0.100 0.000 1.144 11 D CA 0.370 54.307 54.000 -0.105 0.000 0.869 11 D CB 0.804 41.541 40.800 -0.104 0.000 1.160 11 D HN 0.368 nan 8.370 nan 0.000 0.484 12 K N 2.192 122.550 120.400 -0.070 0.000 2.032 12 K HA -0.234 4.084 4.320 -0.003 0.000 0.209 12 K C 1.968 178.532 176.600 -0.059 0.000 1.048 12 K CA 1.413 57.666 56.287 -0.057 0.000 0.927 12 K CB -0.062 32.415 32.500 -0.038 0.000 0.712 12 K HN 0.586 nan 8.250 nan 0.000 0.441 13 Q N 0.341 120.105 119.800 -0.059 0.000 2.124 13 Q HA -0.153 4.186 4.340 -0.003 0.000 0.202 13 Q C 2.236 178.192 176.000 -0.073 0.000 0.977 13 Q CA 1.009 56.778 55.803 -0.057 0.000 0.850 13 Q CB 0.048 28.755 28.738 -0.051 0.000 0.901 13 Q HN 0.288 nan 8.270 nan 0.000 0.429 14 Q N -0.052 119.691 119.800 -0.096 0.000 2.119 14 Q HA -0.081 4.257 4.340 -0.003 0.000 0.201 14 Q C 2.266 178.185 176.000 -0.135 0.000 0.972 14 Q CA 0.864 56.591 55.803 -0.126 0.000 0.847 14 Q CB -0.224 28.417 28.738 -0.161 0.000 0.903 14 Q HN 0.245 nan 8.270 nan 0.000 0.433 15 V N 1.488 121.329 119.914 -0.122 0.000 2.343 15 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 15 V C 2.377 178.433 176.094 -0.064 0.000 1.051 15 V CA 1.543 63.783 62.300 -0.100 0.000 1.036 15 V CB -0.414 31.362 31.823 -0.078 0.000 0.654 15 V HN 0.332 nan 8.190 nan 0.000 0.451 16 Q N -0.415 119.351 119.800 -0.055 0.000 2.170 16 Q HA -0.101 4.237 4.340 -0.003 0.000 0.203 16 Q C 2.169 178.145 176.000 -0.040 0.000 0.976 16 Q CA 1.383 57.163 55.803 -0.039 0.000 0.858 16 Q CB -0.359 28.358 28.738 -0.034 0.000 0.907 16 Q HN 0.559 nan 8.270 nan 0.000 0.433 17 L N 0.148 121.338 121.223 -0.055 0.000 2.376 17 L HA -0.074 4.264 4.340 -0.003 0.000 0.219 17 L C 2.053 178.890 176.870 -0.055 0.000 1.133 17 L CA 0.207 55.016 54.840 -0.053 0.000 0.816 17 L CB -0.315 41.705 42.059 -0.065 0.000 0.933 17 L HN 0.161 nan 8.230 nan 0.000 0.449 18 L N -0.212 120.974 121.223 -0.060 0.000 2.456 18 L HA -0.111 4.227 4.340 -0.003 0.000 0.224 18 L C 2.508 179.373 176.870 -0.008 0.000 1.148 18 L CA 0.569 55.386 54.840 -0.039 0.000 0.825 18 L CB -0.491 41.557 42.059 -0.018 0.000 0.937 18 L HN 0.248 nan 8.230 nan 0.000 0.450 19 A N -0.833 121.979 122.820 -0.014 0.000 2.208 19 A HA 0.013 4.331 4.320 -0.003 0.000 0.209 19 A C 0.858 178.434 177.584 -0.014 0.000 1.161 19 A CA -0.074 51.958 52.037 -0.007 0.000 0.782 19 A CB -0.202 18.794 19.000 -0.007 0.000 0.816 19 A HN 0.330 nan 8.150 nan 0.000 0.477 20 E N 0.490 120.679 120.200 -0.019 0.000 2.415 20 E HA 0.107 4.456 4.350 -0.003 0.000 0.262 20 E C -0.413 176.170 176.600 -0.027 0.000 1.038 20 E CA 0.116 56.505 56.400 -0.017 0.000 0.921 20 E CB 0.295 29.989 29.700 -0.010 0.000 0.950 20 E HN 0.226 nan 8.360 nan 0.000 0.438 21 M N 2.692 122.278 119.600 -0.023 0.000 2.084 21 M HA 0.174 4.653 4.480 -0.003 0.000 0.351 21 M C -0.447 175.831 176.300 -0.038 0.000 1.240 21 M CA -0.423 54.858 55.300 -0.031 0.000 1.083 21 M CB 0.195 32.783 32.600 -0.020 0.000 1.593 21 M HN 0.536 nan 8.290 nan 0.000 0.463 22 C N 3.897 123.153 119.300 -0.073 0.000 2.362 22 C HA 0.591 5.049 4.460 -0.003 0.000 0.363 22 C C 0.871 175.838 174.990 -0.039 0.000 1.220 22 C CA -0.813 58.154 59.018 -0.084 0.000 2.379 22 C CB 0.797 28.393 27.740 -0.240 0.000 2.351 22 C HN 0.724 nan 8.230 nan 0.000 0.582 23 I N 2.546 123.116 120.570 0.000 0.000 2.312 23 I HA 0.233 4.401 4.170 -0.003 0.000 0.291 23 I C -0.091 176.042 176.117 0.028 0.000 1.031 23 I CA 0.168 61.474 61.300 0.010 0.000 1.293 23 I CB 0.266 38.273 38.000 0.012 0.000 1.403 23 I HN 0.383 nan 8.210 nan 0.000 0.484 24 L N 7.645 128.874 121.223 0.010 0.000 2.397 24 L HA 0.499 4.837 4.340 -0.003 0.000 0.271 24 L C 0.018 176.888 176.870 0.002 0.000 1.148 24 L CA -0.274 54.574 54.840 0.012 0.000 0.825 24 L CB 0.795 42.854 42.059 0.002 0.000 1.117 24 L HN 0.575 nan 8.230 nan 0.000 0.456 25 I N -1.561 119.000 120.570 -0.015 0.000 3.074 25 I HA 0.536 4.704 4.170 -0.003 0.000 0.310 25 I C -1.061 175.026 176.117 -0.049 0.000 1.153 25 I CA -1.124 60.159 61.300 -0.029 0.000 0.993 25 I CB 2.134 40.113 38.000 -0.036 0.000 1.237 25 I HN 0.459 nan 8.210 nan 0.000 0.443 26 D N 1.323 121.698 120.400 -0.041 0.000 2.478 26 D HA 0.163 4.801 4.640 -0.003 0.000 0.269 26 D C 0.459 176.707 176.300 -0.087 0.000 1.232 26 D CA -0.374 53.600 54.000 -0.042 0.000 1.059 26 D CB 0.526 41.315 40.800 -0.017 0.000 1.104 26 D HN 0.670 nan 8.370 nan 0.000 0.566 27 E N -1.193 118.963 120.200 -0.074 0.000 2.409 27 E HA -0.095 4.253 4.350 -0.003 0.000 0.198 27 E C 0.348 176.887 176.600 -0.102 0.000 1.024 27 E CA 0.489 56.813 56.400 -0.125 0.000 0.861 27 E CB -0.128 29.561 29.700 -0.019 0.000 0.788 27 E HN 0.311 nan 8.360 nan 0.000 0.521 28 N N 1.083 119.751 118.700 -0.053 0.000 2.235 28 N HA -0.028 4.710 4.740 -0.003 0.000 0.209 28 N C -0.430 175.067 175.510 -0.021 0.000 1.122 28 N CA 0.260 53.293 53.050 -0.028 0.000 0.845 28 N CB 0.584 39.068 38.487 -0.006 0.000 1.004 28 N HN 0.047 nan 8.380 nan 0.000 0.499 29 D N 0.139 120.516 120.400 -0.040 0.000 2.907 29 D HA -0.160 4.478 4.640 -0.003 0.000 0.226 29 D C -1.071 175.243 176.300 0.025 0.000 1.141 29 D CA 0.494 54.494 54.000 0.000 0.000 0.779 29 D CB -1.411 39.411 40.800 0.036 0.000 1.095 29 D HN 0.163 nan 8.370 nan 0.000 0.430 30 N N 1.295 119.999 118.700 0.006 0.000 2.456 30 N HA 0.115 4.853 4.740 -0.003 0.000 0.288 30 N C 0.015 175.528 175.510 0.006 0.000 1.059 30 N CA -0.450 52.607 53.050 0.012 0.000 0.946 30 N CB 1.437 39.929 38.487 0.008 0.000 1.150 30 N HN 0.160 nan 8.380 nan 0.000 0.479 31 K N 2.777 123.183 120.400 0.009 0.000 2.412 31 K HA 0.069 4.387 4.320 -0.003 0.000 0.281 31 K C 0.689 177.289 176.600 0.001 0.000 1.027 31 K CA 0.117 56.407 56.287 0.003 0.000 0.989 31 K CB 0.273 32.774 32.500 0.001 0.000 0.935 31 K HN 0.730 nan 8.250 nan 0.000 0.475 32 I N 0.300 120.869 120.570 -0.001 0.000 4.338 32 I HA 0.395 4.563 4.170 -0.003 0.000 0.329 32 I C 0.537 176.653 176.117 -0.001 0.000 1.378 32 I CA -0.437 60.862 61.300 -0.001 0.000 1.170 32 I CB 0.897 38.896 38.000 -0.001 0.000 1.206 32 I HN 0.637 nan 8.210 nan 0.000 0.432 33 G N 1.368 110.166 108.800 -0.003 0.000 2.336 33 G HA2 0.658 4.616 3.960 -0.003 0.000 0.286 33 G HA3 0.658 4.616 3.960 -0.003 0.000 0.286 33 G C -2.117 172.779 174.900 -0.007 0.000 1.269 33 G CA -0.097 45.001 45.100 -0.004 0.000 0.873 33 G HN 0.519 nan 8.290 nan 0.000 0.494 34 A N -0.797 122.017 122.820 -0.011 0.000 2.515 34 A HA 0.929 5.248 4.320 -0.003 0.000 0.298 34 A C -0.999 176.572 177.584 -0.022 0.000 1.059 34 A CA -0.055 51.972 52.037 -0.017 0.000 0.698 34 A CB 2.311 21.302 19.000 -0.015 0.000 1.289 34 A HN 1.408 nan 8.150 nan 0.000 0.404 35 E N -0.112 120.066 120.200 -0.036 0.000 2.390 35 E HA 0.571 4.919 4.350 -0.003 0.000 0.280 35 E C -0.225 176.341 176.600 -0.057 0.000 0.992 35 E CA 0.110 56.485 56.400 -0.041 0.000 0.790 35 E CB 1.508 31.182 29.700 -0.043 0.000 1.248 35 E HN 1.021 nan 8.360 nan 0.000 0.447 36 T N 0.281 114.812 114.554 -0.038 0.000 2.900 36 T HA 0.131 4.479 4.350 -0.003 0.000 0.307 36 T C 1.156 175.828 174.700 -0.047 0.000 1.065 36 T CA 0.152 62.233 62.100 -0.032 0.000 1.105 36 T CB 0.962 69.828 68.868 -0.002 0.000 0.979 36 T HN 0.663 nan 8.240 nan 0.000 0.544 37 K N 1.425 121.797 120.400 -0.047 0.000 2.063 37 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 37 K C 2.257 178.950 176.600 0.156 0.000 1.048 37 K CA 1.702 57.977 56.287 -0.020 0.000 0.928 37 K CB -0.216 32.246 32.500 -0.064 0.000 0.713 37 K HN 0.771 nan 8.250 nan 0.000 0.442 38 K N 0.500 120.980 120.400 0.133 0.000 2.001 38 K HA -0.198 4.120 4.320 -0.003 0.000 0.214 38 K C 1.802 178.546 176.600 0.241 0.000 1.050 38 K CA 1.968 58.420 56.287 0.275 0.000 0.934 38 K CB -0.152 32.475 32.500 0.212 0.000 0.718 38 K HN 0.181 nan 8.250 nan 0.000 0.443 39 N N 0.574 119.331 118.700 0.096 0.000 2.223 39 N HA -0.133 4.606 4.740 -0.003 0.000 0.185 39 N C 1.824 177.334 175.510 0.000 0.000 1.016 39 N CA 1.245 54.314 53.050 0.032 0.000 0.863 39 N CB -0.548 37.940 38.487 0.001 0.000 0.983 39 N HN 0.325 nan 8.380 nan 0.000 0.429 40 C N -0.292 118.971 119.300 -0.062 0.000 2.432 40 C HA -0.030 4.428 4.460 -0.003 0.000 0.282 40 C C 1.473 176.272 174.990 -0.319 0.000 1.388 40 C CA 0.297 59.160 59.018 -0.258 0.000 1.777 40 C CB -1.318 26.013 27.740 -0.682 0.000 1.882 40 C HN 0.469 nan 8.230 nan 0.000 0.520 41 H N -0.856 118.261 119.070 0.079 0.000 2.542 41 H HA 0.369 4.923 4.556 -0.003 0.000 0.283 41 H C 0.155 175.627 175.328 0.240 0.000 1.059 41 H CA -0.113 56.080 56.048 0.241 0.000 1.162 41 H CB 0.015 29.978 29.762 0.335 0.000 1.539 41 H HN 0.315 nan 8.280 nan 0.000 0.543 42 L N 1.078 122.364 121.223 0.104 0.000 2.276 42 L HA 0.130 4.468 4.340 -0.003 0.000 0.286 42 L C 0.800 177.639 176.870 -0.051 0.000 1.061 42 L CA -0.469 54.307 54.840 -0.107 0.000 0.807 42 L CB 1.069 43.017 42.059 -0.185 0.000 1.177 42 L HN 0.294 nan 8.230 nan 0.000 0.429 43 N N 1.823 120.481 118.700 -0.069 0.000 2.205 43 N HA -0.224 4.515 4.740 -0.003 0.000 0.186 43 N C 1.472 176.954 175.510 -0.046 0.000 1.015 43 N CA 1.069 54.101 53.050 -0.030 0.000 0.862 43 N CB 0.048 38.516 38.487 -0.032 0.000 0.986 43 N HN 0.634 nan 8.380 nan 0.000 0.429 44 E N 0.535 120.688 120.200 -0.078 0.000 2.153 44 E HA -0.123 4.225 4.350 -0.003 0.000 0.194 44 E C 1.091 177.667 176.600 -0.041 0.000 0.988 44 E CA 0.953 57.315 56.400 -0.063 0.000 0.811 44 E CB 0.147 29.798 29.700 -0.082 0.000 0.746 44 E HN 0.277 nan 8.360 nan 0.000 0.466 45 N N 0.201 118.880 118.700 -0.036 0.000 2.290 45 N HA -0.027 4.711 4.740 -0.003 0.000 0.179 45 N C 1.905 177.422 175.510 0.011 0.000 1.016 45 N CA 0.702 53.745 53.050 -0.012 0.000 0.871 45 N CB -0.053 38.427 38.487 -0.011 0.000 0.987 45 N HN 0.252 nan 8.380 nan 0.000 0.431 46 I N 1.534 122.113 120.570 0.015 0.000 2.226 46 I HA -0.224 3.945 4.170 -0.003 0.000 0.245 46 I C 2.364 178.462 176.117 -0.031 0.000 1.100 46 I CA 1.037 62.353 61.300 0.026 0.000 1.374 46 I CB -0.175 37.839 38.000 0.023 0.000 1.057 46 I HN 0.194 nan 8.210 nan 0.000 0.413 47 E N 1.523 121.702 120.200 -0.034 0.000 2.209 47 E HA -0.249 4.099 4.350 -0.003 0.000 0.196 47 E C 1.576 178.163 176.600 -0.022 0.000 0.993 47 E CA 1.253 57.630 56.400 -0.038 0.000 0.819 47 E CB 0.115 29.797 29.700 -0.030 0.000 0.745 47 E HN 0.437 nan 8.360 nan 0.000 0.477 48 K N -1.331 119.065 120.400 -0.006 0.000 2.417 48 K HA 0.133 4.451 4.320 -0.003 0.000 0.196 48 K C 0.789 177.407 176.600 0.031 0.000 1.023 48 K CA 0.409 56.701 56.287 0.008 0.000 1.122 48 K CB 0.896 33.400 32.500 0.006 0.000 0.850 48 K HN 0.281 nan 8.250 nan 0.000 0.521 49 G N 1.236 110.064 108.800 0.048 0.000 2.195 49 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.224 49 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.224 49 G C -0.139 174.869 174.900 0.180 0.000 0.990 49 G CA -0.505 44.664 45.100 0.115 0.000 0.639 49 G HN 0.187 nan 8.290 nan 0.000 0.514 50 L N 1.057 122.364 121.223 0.139 0.000 2.584 50 L HA 0.609 4.947 4.340 -0.003 0.000 0.272 50 L C 0.131 177.121 176.870 0.201 0.000 1.195 50 L CA 0.197 55.110 54.840 0.122 0.000 0.920 50 L CB 0.773 42.876 42.059 0.073 0.000 1.173 50 L HN 0.457 nan 8.230 nan 0.000 0.489 51 L N 6.239 127.503 121.223 0.068 0.000 2.431 51 L HA 0.601 4.940 4.340 -0.003 0.000 0.266 51 L C -0.872 175.964 176.870 -0.056 0.000 0.978 51 L CA -0.230 54.531 54.840 -0.132 0.000 0.822 51 L CB 1.500 43.346 42.059 -0.355 0.000 1.310 51 L HN 0.794 nan 8.230 nan 0.000 0.409 52 H N 2.383 121.341 119.070 -0.187 0.000 2.834 52 H HA 0.549 5.103 4.556 -0.003 0.000 0.369 52 H C -1.170 174.119 175.328 -0.065 0.000 1.174 52 H CA -1.182 54.793 56.048 -0.122 0.000 1.165 52 H CB 1.463 31.138 29.762 -0.145 0.000 1.820 52 H HN 0.740 nan 8.280 nan 0.000 0.558 53 R N 0.920 121.461 120.500 0.068 0.000 2.410 53 R HA 0.619 4.957 4.340 -0.003 0.000 0.288 53 R C -1.077 175.318 176.300 0.158 0.000 1.051 53 R CA -0.159 55.983 56.100 0.071 0.000 1.021 53 R CB 0.594 30.929 30.300 0.059 0.000 1.032 53 R HN 0.823 nan 8.270 nan 0.000 0.481 54 A N 3.228 126.131 122.820 0.138 0.000 2.567 54 A HA 0.720 5.038 4.320 -0.003 0.000 0.289 54 A C -1.603 176.046 177.584 0.109 0.000 1.177 54 A CA -0.790 51.296 52.037 0.082 0.000 0.694 54 A CB 1.133 20.133 19.000 -0.000 0.000 1.292 54 A HN 0.688 nan 8.150 nan 0.000 0.425 55 F N -1.838 118.083 119.950 -0.048 0.000 2.626 55 F HA 0.867 5.392 4.527 -0.002 0.000 0.311 55 F C -0.568 175.186 175.800 -0.077 0.000 1.088 55 F CA -0.909 57.091 58.000 0.001 0.000 0.949 55 F CB 1.644 40.616 39.000 -0.047 0.000 1.322 55 F HN 0.335 nan 8.300 nan 0.000 0.461 56 S N 1.538 117.374 115.700 0.227 0.000 2.672 56 S HA 0.654 5.123 4.470 -0.003 0.000 0.291 56 S C -1.182 173.601 174.600 0.306 0.000 1.145 56 S CA -0.667 57.601 58.200 0.113 0.000 1.013 56 S CB 1.691 65.015 63.200 0.206 0.000 1.017 56 S HN 0.602 nan 8.310 nan 0.000 0.487 57 V N 4.191 124.190 119.914 0.142 0.000 2.481 57 V HA 0.543 4.661 4.120 -0.003 0.000 0.286 57 V C -1.045 174.989 176.094 -0.101 0.000 1.042 57 V CA -0.420 61.961 62.300 0.135 0.000 0.928 57 V CB 0.775 32.644 31.823 0.076 0.000 0.986 57 V HN 0.770 nan 8.190 nan 0.000 0.462 58 F N 4.971 124.925 119.950 0.008 0.000 2.403 58 F HA 0.572 5.098 4.527 -0.003 0.000 0.355 58 F C -0.174 175.523 175.800 -0.172 0.000 1.119 58 F CA -0.457 57.474 58.000 -0.116 0.000 1.007 58 F CB 1.538 40.546 39.000 0.013 0.000 1.194 58 F HN 0.286 nan 8.300 nan 0.000 0.443 59 L N 4.791 125.876 121.223 -0.230 0.000 2.313 59 L HA 0.671 5.009 4.340 -0.003 0.000 0.283 59 L C -1.589 175.110 176.870 -0.285 0.000 1.013 59 L CA -0.389 54.375 54.840 -0.127 0.000 0.816 59 L CB 0.713 42.718 42.059 -0.091 0.000 1.236 59 L HN 0.375 nan 8.230 nan 0.000 0.419 60 F N 3.192 123.160 119.950 0.030 0.000 2.508 60 F HA 0.474 4.999 4.527 -0.003 0.000 0.325 60 F C 0.330 176.187 175.800 0.095 0.000 1.090 60 F CA -0.794 57.236 58.000 0.050 0.000 0.945 60 F CB 1.500 40.466 39.000 -0.057 0.000 1.156 60 F HN 0.569 nan 8.300 nan 0.000 0.463 61 N N -0.784 118.075 118.700 0.266 0.000 2.538 61 N HA 0.238 4.976 4.740 -0.003 0.000 0.292 61 N C 0.574 176.133 175.510 0.081 0.000 1.262 61 N CA -0.586 52.511 53.050 0.079 0.000 0.976 61 N CB -0.282 38.068 38.487 -0.229 0.000 1.161 61 N HN 0.477 nan 8.380 nan 0.000 0.598 62 T N -0.323 114.243 114.554 0.021 0.000 2.881 62 T HA -0.096 4.252 4.350 -0.003 0.000 0.270 62 T C 0.728 175.457 174.700 0.047 0.000 1.068 62 T CA 1.315 63.434 62.100 0.031 0.000 1.131 62 T CB -0.316 68.556 68.868 0.008 0.000 0.871 62 T HN 0.540 nan 8.240 nan 0.000 0.479 63 E N 0.773 120.992 120.200 0.032 0.000 2.494 63 E HA 0.057 4.405 4.350 -0.003 0.000 0.193 63 E C 0.283 176.982 176.600 0.165 0.000 1.074 63 E CA -0.238 56.202 56.400 0.065 0.000 0.867 63 E CB -0.039 29.674 29.700 0.021 0.000 0.924 63 E HN 0.310 nan 8.360 nan 0.000 0.502 64 N N 1.099 119.935 118.700 0.225 0.000 2.776 64 N HA -0.161 4.577 4.740 -0.003 0.000 0.250 64 N C -1.073 174.846 175.510 0.682 0.000 1.112 64 N CA 0.952 54.251 53.050 0.415 0.000 0.733 64 N CB -0.794 37.924 38.487 0.386 0.000 1.097 64 N HN 0.142 nan 8.380 nan 0.000 0.558 65 K N 0.087 120.782 120.400 0.492 0.000 2.110 65 K HA 0.481 4.800 4.320 -0.003 0.000 0.263 65 K C -0.218 176.626 176.600 0.405 0.000 0.975 65 K CA -0.918 55.700 56.287 0.551 0.000 0.895 65 K CB 1.588 34.318 32.500 0.383 0.000 1.060 65 K HN 0.060 nan 8.250 nan 0.000 0.448 66 L N 3.380 124.696 121.223 0.155 0.000 2.307 66 L HA 0.312 4.650 4.340 -0.003 0.000 0.282 66 L C -1.077 175.690 176.870 -0.173 0.000 1.051 66 L CA -0.655 53.926 54.840 -0.432 0.000 0.804 66 L CB 0.938 42.492 42.059 -0.841 0.000 1.197 66 L HN 0.462 nan 8.230 nan 0.000 0.431 67 L N 6.207 127.212 121.223 -0.362 0.000 2.278 67 L HA 0.470 4.808 4.340 -0.003 0.000 0.287 67 L C -1.010 175.634 176.870 -0.376 0.000 1.072 67 L CA 0.339 54.863 54.840 -0.527 0.000 0.819 67 L CB 0.154 41.788 42.059 -0.707 0.000 1.176 67 L HN 0.605 nan 8.230 nan 0.000 0.435 68 L N 4.999 126.071 121.223 -0.252 0.000 2.334 68 L HA 0.641 4.979 4.340 -0.003 0.000 0.270 68 L C -0.333 176.453 176.870 -0.139 0.000 1.018 68 L CA -0.825 53.878 54.840 -0.228 0.000 0.811 68 L CB 1.846 43.829 42.059 -0.127 0.000 1.271 68 L HN 0.705 nan 8.230 nan 0.000 0.443 69 Q N 0.631 120.325 119.800 -0.177 0.000 2.451 69 Q HA 0.493 4.831 4.340 -0.003 0.000 0.281 69 Q C -1.327 174.526 176.000 -0.245 0.000 1.099 69 Q CA -0.958 54.761 55.803 -0.140 0.000 0.806 69 Q CB 2.499 31.148 28.738 -0.148 0.000 1.419 69 Q HN 0.494 nan 8.270 nan 0.000 0.427 70 Q N 1.683 121.281 119.800 -0.337 0.000 2.348 70 Q HA 0.345 4.683 4.340 -0.003 0.000 0.265 70 Q C -0.961 174.825 176.000 -0.356 0.000 0.998 70 Q CA -0.635 54.782 55.803 -0.643 0.000 0.831 70 Q CB 1.226 29.364 28.738 -1.000 0.000 1.251 70 Q HN 0.581 nan 8.270 nan 0.000 0.456 71 R N 1.426 121.756 120.500 -0.282 0.000 2.640 71 R HA 0.042 4.380 4.340 -0.003 0.000 0.270 71 R C 0.533 176.743 176.300 -0.150 0.000 1.024 71 R CA 0.263 56.269 56.100 -0.156 0.000 1.085 71 R CB 0.397 30.650 30.300 -0.077 0.000 0.963 71 R HN 0.719 nan 8.270 nan 0.000 0.426 72 S N 1.118 116.752 115.700 -0.110 0.000 2.587 72 S HA -0.018 4.450 4.470 -0.003 0.000 0.260 72 S C 0.453 175.003 174.600 -0.083 0.000 1.353 72 S CA -0.559 57.584 58.200 -0.094 0.000 0.995 72 S CB 0.794 63.947 63.200 -0.077 0.000 0.912 72 S HN 0.545 nan 8.310 nan 0.000 0.568 73 D N 0.851 121.209 120.400 -0.071 0.000 2.363 73 D HA 0.119 4.757 4.640 -0.003 0.000 0.220 73 D C 1.730 177.989 176.300 -0.069 0.000 0.994 73 D CA 0.999 54.963 54.000 -0.060 0.000 0.890 73 D CB -0.337 40.437 40.800 -0.045 0.000 0.906 73 D HN 0.679 nan 8.370 nan 0.000 0.530 74 A N 0.500 123.274 122.820 -0.078 0.000 2.132 74 A HA -0.036 4.282 4.320 -0.003 0.000 0.213 74 A C 1.076 178.584 177.584 -0.127 0.000 1.154 74 A CA 0.262 52.241 52.037 -0.096 0.000 0.753 74 A CB 0.118 19.067 19.000 -0.086 0.000 0.826 74 A HN -0.114 nan 8.150 nan 0.000 0.469 75 K N 0.490 120.823 120.400 -0.113 0.000 2.451 75 K HA 0.168 4.486 4.320 -0.003 0.000 0.280 75 K C 0.747 177.232 176.600 -0.193 0.000 1.020 75 K CA 0.053 56.263 56.287 -0.129 0.000 1.008 75 K CB 0.635 33.098 32.500 -0.063 0.000 0.917 75 K HN 0.351 nan 8.250 nan 0.000 0.478 76 I N 1.032 121.418 120.570 -0.307 0.000 2.353 76 I HA -0.180 3.988 4.170 -0.003 0.000 0.248 76 I C 1.068 176.910 176.117 -0.459 0.000 1.119 76 I CA 0.961 61.952 61.300 -0.515 0.000 1.417 76 I CB -0.167 37.309 38.000 -0.874 0.000 1.078 76 I HN 0.556 nan 8.210 nan 0.000 0.421 77 T N -1.568 112.819 114.554 -0.279 0.000 2.829 77 T HA 0.408 4.756 4.350 -0.003 0.000 0.282 77 T C 0.081 174.780 174.700 -0.002 0.000 0.990 77 T CA -0.616 61.370 62.100 -0.190 0.000 1.028 77 T CB 0.885 69.795 68.868 0.071 0.000 0.951 77 T HN 0.158 nan 8.240 nan 0.000 0.460 78 F N 0.849 120.835 119.950 0.060 0.000 2.783 78 F HA -0.120 4.406 4.527 -0.002 0.000 0.222 78 F C -1.770 174.011 175.800 -0.031 0.000 1.028 78 F CA -0.426 57.583 58.000 0.015 0.000 0.862 78 F CB -1.860 37.131 39.000 -0.016 0.000 0.744 78 F HN 0.487 nan 8.300 nan 0.000 0.850 79 P HA 0.206 nan 4.420 nan 0.000 0.272 79 P C 1.083 178.378 177.300 -0.009 0.000 1.223 79 P CA 0.991 64.089 63.100 -0.004 0.000 0.784 79 P CB 1.353 33.027 31.700 -0.042 0.000 0.923 80 G N 0.883 109.644 108.800 -0.065 0.000 2.186 80 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.266 80 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.266 80 G C 0.183 174.991 174.900 -0.152 0.000 0.982 80 G CA 0.099 45.131 45.100 -0.115 0.000 0.670 80 G HN 0.692 nan 8.290 nan 0.000 0.533 81 C N 0.426 119.660 119.300 -0.110 0.000 2.463 81 C HA 0.660 5.118 4.460 -0.003 0.000 0.380 81 C C 0.848 175.697 174.990 -0.235 0.000 1.264 81 C CA -0.958 58.008 59.018 -0.087 0.000 2.161 81 C CB -0.328 27.385 27.740 -0.045 0.000 2.515 81 C HN 0.287 nan 8.230 nan 0.000 0.565 82 F N 1.678 121.570 119.950 -0.098 0.000 2.418 82 F HA 0.530 5.055 4.527 -0.003 0.000 0.341 82 F C 0.985 176.609 175.800 -0.294 0.000 1.120 82 F CA 0.633 58.541 58.000 -0.152 0.000 1.232 82 F CB 0.951 39.904 39.000 -0.079 0.000 1.175 82 F HN 0.615 nan 8.300 nan 0.000 0.569 83 T N 1.602 115.931 114.554 -0.375 0.000 2.693 83 T HA 0.243 4.591 4.350 -0.003 0.000 0.304 83 T C -0.961 173.159 174.700 -0.965 0.000 1.471 83 T CA -1.102 60.547 62.100 -0.751 0.000 0.993 83 T CB 0.679 69.306 68.868 -0.402 0.000 1.554 83 T HN 0.674 nan 8.240 nan 0.000 0.496 84 N N 0.792 118.899 118.700 -0.989 0.000 2.288 84 N HA 0.077 4.815 4.740 -0.003 0.000 0.237 84 N C 1.133 176.321 175.510 -0.535 0.000 1.311 84 N CA 0.432 52.970 53.050 -0.853 0.000 0.909 84 N CB -0.448 37.324 38.487 -1.192 0.000 1.167 84 N HN 0.677 nan 8.380 nan 0.000 0.476 85 T N -0.605 113.638 114.554 -0.518 0.000 2.624 85 T HA -0.194 4.154 4.350 -0.003 0.000 0.266 85 T C 0.880 175.436 174.700 -0.239 0.000 1.050 85 T CA 1.381 63.272 62.100 -0.348 0.000 1.163 85 T CB -0.512 68.170 68.868 -0.309 0.000 0.861 85 T HN 0.796 nan 8.240 nan 0.000 0.443 86 C N -0.354 118.821 119.300 -0.209 0.000 3.181 86 C HA 0.643 5.102 4.460 -0.003 0.000 0.362 86 C C -1.458 173.429 174.990 -0.171 0.000 1.125 86 C CA -1.433 57.509 59.018 -0.127 0.000 1.265 86 C CB 0.909 28.633 27.740 -0.027 0.000 1.632 86 C HN 0.626 nan 8.230 nan 0.000 0.525 87 C N 4.606 123.734 119.300 -0.287 0.000 2.608 87 C HA 0.928 5.387 4.460 -0.003 0.000 0.325 87 C C 0.015 174.528 174.990 -0.795 0.000 1.147 87 C CA 0.511 59.163 59.018 -0.610 0.000 1.359 87 C CB 0.864 28.185 27.740 -0.698 0.000 1.912 87 C HN 1.224 nan 8.230 nan 0.000 0.466 88 S N 2.149 117.032 115.700 -1.362 0.000 3.127 88 S HA 0.693 5.161 4.470 -0.003 0.000 0.314 88 S C -2.046 171.705 174.600 -1.414 0.000 1.238 88 S CA -0.345 57.121 58.200 -1.224 0.000 1.074 88 S CB 0.970 63.810 63.200 -0.599 0.000 1.417 88 S HN 0.873 nan 8.310 nan 0.000 0.597 89 H N 0.901 119.773 119.070 -0.329 0.000 2.930 89 H HA 0.559 5.113 4.556 -0.003 0.000 0.371 89 H C -2.824 172.607 175.328 0.171 0.000 1.169 89 H CA -1.506 54.512 56.048 -0.050 0.000 1.157 89 H CB 1.487 31.275 29.762 0.043 0.000 1.789 89 H HN 0.322 nan 8.280 nan 0.000 0.547 90 P HA 0.125 nan 4.420 nan 0.000 0.278 90 P C -0.489 176.874 177.300 0.105 0.000 1.238 90 P CA -0.307 62.889 63.100 0.159 0.000 0.794 90 P CB 1.415 33.131 31.700 0.028 0.000 0.955 91 L N 1.188 122.446 121.223 0.059 0.000 2.399 91 L HA 0.258 4.596 4.340 -0.003 0.000 0.265 91 L C 1.320 178.193 176.870 0.005 0.000 1.089 91 L CA -0.560 54.298 54.840 0.030 0.000 0.802 91 L CB 0.924 42.996 42.059 0.022 0.000 1.180 91 L HN 0.366 nan 8.230 nan 0.000 0.454 92 S N 2.198 117.896 115.700 -0.003 0.000 4.139 92 S HA 0.157 4.625 4.470 -0.003 0.000 0.215 92 S C -0.419 174.174 174.600 -0.012 0.000 1.390 92 S CA -0.728 57.466 58.200 -0.010 0.000 0.885 92 S CB -1.276 61.917 63.200 -0.012 0.000 1.560 92 S HN 0.706 nan 8.310 nan 0.000 0.449 93 N N 2.037 120.728 118.700 -0.014 0.000 2.455 93 N HA 0.571 5.309 4.740 -0.003 0.000 0.278 93 N C -2.615 172.883 175.510 -0.021 0.000 1.291 93 N CA -2.007 51.033 53.050 -0.016 0.000 0.780 93 N CB 0.445 38.923 38.487 -0.015 0.000 1.520 93 N HN -0.117 nan 8.380 nan 0.000 0.486 94 P HA -0.190 nan 4.420 nan 0.000 0.216 94 P C 1.049 178.331 177.300 -0.029 0.000 1.157 94 P CA 2.753 65.840 63.100 -0.022 0.000 0.880 94 P CB -0.039 31.650 31.700 -0.018 0.000 0.791 95 A N -0.254 122.548 122.820 -0.031 0.000 1.902 95 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 95 A C 1.975 179.527 177.584 -0.053 0.000 1.181 95 A CA 1.715 53.728 52.037 -0.040 0.000 0.623 95 A CB -1.052 17.925 19.000 -0.039 0.000 0.818 95 A HN 0.234 nan 8.150 nan 0.000 0.443 96 E N -0.873 119.297 120.200 -0.050 0.000 2.474 96 E HA 0.208 4.556 4.350 -0.003 0.000 0.195 96 E C 1.334 177.892 176.600 -0.070 0.000 1.039 96 E CA -0.168 56.192 56.400 -0.066 0.000 0.881 96 E CB 0.106 29.778 29.700 -0.046 0.000 0.970 96 E HN 0.554 nan 8.360 nan 0.000 0.486 97 L N 0.994 122.185 121.223 -0.053 0.000 2.418 97 L HA 0.013 4.351 4.340 -0.003 0.000 0.218 97 L C 0.891 177.728 176.870 -0.055 0.000 1.125 97 L CA 0.032 54.843 54.840 -0.049 0.000 0.835 97 L CB 0.223 42.264 42.059 -0.031 0.000 0.953 97 L HN 0.010 nan 8.230 nan 0.000 0.454 98 E N 1.274 121.438 120.200 -0.059 0.000 2.614 98 E HA -0.150 4.198 4.350 -0.003 0.000 0.245 98 E C 0.875 177.437 176.600 -0.063 0.000 1.039 98 E CA 0.480 56.848 56.400 -0.053 0.000 0.948 98 E CB 0.370 30.037 29.700 -0.054 0.000 0.937 98 E HN 0.155 nan 8.360 nan 0.000 0.498 99 E N 2.374 122.551 120.200 -0.038 0.000 2.385 99 E HA 0.009 4.357 4.350 -0.003 0.000 0.194 99 E C -0.091 176.504 176.600 -0.009 0.000 1.013 99 E CA 0.167 56.552 56.400 -0.025 0.000 0.866 99 E CB 0.229 29.931 29.700 0.002 0.000 0.832 99 E HN 0.316 nan 8.360 nan 0.000 0.500 100 S N 2.728 118.423 115.700 -0.008 0.000 2.506 100 S HA -0.024 4.444 4.470 -0.003 0.000 0.291 100 S C 0.086 174.691 174.600 0.010 0.000 1.230 100 S CA 0.100 58.304 58.200 0.008 0.000 1.107 100 S CB 0.060 63.263 63.200 0.005 0.000 0.942 100 S HN 0.168 nan 8.310 nan 0.000 0.502 101 D N 1.851 122.275 120.400 0.039 0.000 2.837 101 D HA -0.269 4.369 4.640 -0.003 0.000 0.230 101 D C 0.704 177.020 176.300 0.026 0.000 1.152 101 D CA 0.939 54.977 54.000 0.063 0.000 0.736 101 D CB -1.737 39.098 40.800 0.058 0.000 1.084 101 D HN 1.064 nan 8.370 nan 0.000 0.429 102 A N -1.164 121.639 122.820 -0.028 0.000 2.799 102 A HA -0.297 4.021 4.320 -0.003 0.000 0.287 102 A C 1.508 178.991 177.584 -0.168 0.000 1.484 102 A CA 1.429 53.373 52.037 -0.156 0.000 0.813 102 A CB -1.753 17.041 19.000 -0.344 0.000 1.009 102 A HN 0.469 nan 8.150 nan 0.000 0.545 103 L N -0.321 120.839 121.223 -0.104 0.000 2.083 103 L HA 0.065 4.403 4.340 -0.003 0.000 0.209 103 L C 2.283 179.066 176.870 -0.145 0.000 1.083 103 L CA 3.087 57.865 54.840 -0.103 0.000 0.752 103 L CB -0.987 41.033 42.059 -0.064 0.000 0.899 103 L HN 0.629 nan 8.230 nan 0.000 0.433 104 G N -1.169 107.537 108.800 -0.155 0.000 2.446 104 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 104 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 104 G C 1.578 176.342 174.900 -0.228 0.000 1.168 104 G CA 1.060 46.063 45.100 -0.162 0.000 0.771 104 G HN 0.316 nan 8.290 nan 0.000 0.551 105 V N 0.583 120.299 119.914 -0.331 0.000 2.407 105 V HA -0.142 3.976 4.120 -0.003 0.000 0.248 105 V C 2.968 178.772 176.094 -0.483 0.000 1.055 105 V CA 1.914 63.953 62.300 -0.435 0.000 1.049 105 V CB -0.385 31.037 31.823 -0.668 0.000 0.662 105 V HN 0.333 nan 8.190 nan 0.000 0.455 106 R N -0.495 119.797 120.500 -0.346 0.000 2.115 106 R HA -0.073 4.265 4.340 -0.003 0.000 0.230 106 R C 2.488 178.615 176.300 -0.289 0.000 1.111 106 R CA 1.085 57.004 56.100 -0.302 0.000 0.976 106 R CB -0.279 29.921 30.300 -0.166 0.000 0.870 106 R HN 0.464 nan 8.270 nan 0.000 0.445 107 R N 0.346 120.708 120.500 -0.231 0.000 2.092 107 R HA -0.048 4.290 4.340 -0.003 0.000 0.231 107 R C 2.292 178.467 176.300 -0.208 0.000 1.119 107 R CA 1.369 57.363 56.100 -0.177 0.000 0.970 107 R CB -0.269 29.955 30.300 -0.126 0.000 0.864 107 R HN 0.177 nan 8.270 nan 0.000 0.440 108 A N 1.022 123.678 122.820 -0.272 0.000 1.930 108 A HA -0.066 4.253 4.320 -0.003 0.000 0.217 108 A C 2.317 179.655 177.584 -0.410 0.000 1.175 108 A CA 1.538 53.441 52.037 -0.224 0.000 0.627 108 A CB -0.540 18.410 19.000 -0.083 0.000 0.815 108 A HN 0.389 nan 8.150 nan 0.000 0.443 109 A N -0.492 121.793 122.820 -0.891 0.000 1.877 109 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 109 A C 2.226 179.629 177.584 -0.301 0.000 1.186 109 A CA 1.802 53.305 52.037 -0.890 0.000 0.620 109 A CB -0.661 17.810 19.000 -0.882 0.000 0.822 109 A HN 0.673 nan 8.150 nan 0.000 0.443 110 Q N -0.257 119.397 119.800 -0.242 0.000 2.096 110 Q HA -0.269 4.070 4.340 -0.003 0.000 0.204 110 Q C 2.315 178.262 176.000 -0.090 0.000 0.982 110 Q CA 2.030 57.754 55.803 -0.133 0.000 0.850 110 Q CB -0.243 28.425 28.738 -0.115 0.000 0.901 110 Q HN 0.687 nan 8.270 nan 0.000 0.422 111 R N -0.450 119.999 120.500 -0.086 0.000 2.073 111 R HA -0.121 4.217 4.340 -0.003 0.000 0.234 111 R C 2.183 178.474 176.300 -0.015 0.000 1.134 111 R CA 1.388 57.462 56.100 -0.043 0.000 0.952 111 R CB -0.013 30.268 30.300 -0.031 0.000 0.850 111 R HN 0.174 nan 8.270 nan 0.000 0.433 112 R N 0.579 121.093 120.500 0.023 0.000 2.153 112 R HA -0.003 4.336 4.340 -0.003 0.000 0.218 112 R C 2.311 178.619 176.300 0.013 0.000 1.072 112 R CA 0.694 56.828 56.100 0.056 0.000 0.990 112 R CB -0.590 29.823 30.300 0.189 0.000 0.889 112 R HN 0.343 nan 8.270 nan 0.000 0.452 113 L N 0.748 121.968 121.223 -0.006 0.000 2.046 113 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 113 L C 2.651 179.489 176.870 -0.052 0.000 1.077 113 L CA 1.521 56.338 54.840 -0.038 0.000 0.747 113 L CB -0.365 41.663 42.059 -0.053 0.000 0.896 113 L HN 0.148 nan 8.230 nan 0.000 0.432 114 K N 0.179 120.551 120.400 -0.045 0.000 2.025 114 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 114 K C 2.137 178.712 176.600 -0.043 0.000 1.049 114 K CA 1.272 57.532 56.287 -0.045 0.000 0.933 114 K CB -0.106 32.370 32.500 -0.039 0.000 0.714 114 K HN 0.226 nan 8.250 nan 0.000 0.438 115 A N 0.998 123.798 122.820 -0.033 0.000 1.933 115 A HA -0.173 4.146 4.320 -0.003 0.000 0.218 115 A C 1.828 179.387 177.584 -0.042 0.000 1.175 115 A CA 1.725 53.742 52.037 -0.032 0.000 0.628 115 A CB -0.369 18.617 19.000 -0.023 0.000 0.814 115 A HN 0.491 nan 8.150 nan 0.000 0.444 116 E N -0.793 119.379 120.200 -0.047 0.000 2.075 116 E HA 0.117 4.465 4.350 -0.003 0.000 0.190 116 E C 1.617 178.171 176.600 -0.077 0.000 0.969 116 E CA 0.666 57.030 56.400 -0.061 0.000 0.815 116 E CB -0.038 29.623 29.700 -0.066 0.000 0.776 116 E HN 0.548 nan 8.360 nan 0.000 0.457 117 L N -0.760 120.406 121.223 -0.094 0.000 2.590 117 L HA 0.267 4.605 4.340 -0.003 0.000 0.227 117 L C 1.145 177.942 176.870 -0.122 0.000 1.099 117 L CA 0.302 55.061 54.840 -0.135 0.000 0.872 117 L CB 0.495 42.449 42.059 -0.176 0.000 1.088 117 L HN 0.306 nan 8.230 nan 0.000 0.479 118 G N 1.409 110.158 108.800 -0.085 0.000 2.147 118 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.244 118 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.244 118 G C 0.204 175.062 174.900 -0.070 0.000 1.005 118 G CA -0.173 44.885 45.100 -0.069 0.000 0.713 118 G HN 0.288 nan 8.290 nan 0.000 0.515 119 I N 1.572 122.096 120.570 -0.077 0.000 2.471 119 I HA 0.199 4.367 4.170 -0.003 0.000 0.286 119 I C -1.628 174.460 176.117 -0.049 0.000 1.079 119 I CA -2.020 59.240 61.300 -0.066 0.000 1.398 119 I CB 0.895 38.853 38.000 -0.071 0.000 1.403 119 I HN -0.104 nan 8.210 nan 0.000 0.530 120 P HA 0.008 nan 4.420 nan 0.000 0.265 120 P C 0.818 178.099 177.300 -0.033 0.000 1.193 120 P CA 0.042 63.123 63.100 -0.032 0.000 0.765 120 P CB 0.541 32.226 31.700 -0.025 0.000 0.823 121 L N 2.170 123.373 121.223 -0.033 0.000 2.043 121 L HA -0.266 4.072 4.340 -0.003 0.000 0.212 121 L C 1.838 178.689 176.870 -0.032 0.000 1.075 121 L CA 1.782 56.601 54.840 -0.036 0.000 0.752 121 L CB -0.738 41.300 42.059 -0.034 0.000 0.891 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 E N 0.015 120.199 120.200 -0.026 0.000 2.265 122 E HA -0.185 4.163 4.350 -0.003 0.000 0.196 122 E C 1.939 178.528 176.600 -0.020 0.000 0.996 122 E CA 0.832 57.219 56.400 -0.022 0.000 0.832 122 E CB -0.159 29.530 29.700 -0.017 0.000 0.756 122 E HN 0.510 nan 8.360 nan 0.000 0.491 123 E N -0.236 119.952 120.200 -0.021 0.000 2.299 123 E HA -0.020 4.328 4.350 -0.003 0.000 0.193 123 E C 0.408 176.997 176.600 -0.018 0.000 0.998 123 E CA 0.902 57.292 56.400 -0.017 0.000 0.851 123 E CB 0.527 30.218 29.700 -0.016 0.000 0.795 123 E HN 0.198 nan 8.360 nan 0.000 0.492 124 V N -0.690 119.207 119.914 -0.028 0.000 2.666 124 V HA 0.325 4.443 4.120 -0.003 0.000 0.306 124 V C -2.620 173.447 176.094 -0.045 0.000 1.156 124 V CA -1.903 60.377 62.300 -0.034 0.000 1.274 124 V CB -0.110 31.687 31.823 -0.043 0.000 1.536 124 V HN -0.115 nan 8.190 nan 0.000 0.640 125 P HA 0.258 nan 4.420 nan 0.000 0.272 125 P C -2.152 175.120 177.300 -0.046 0.000 1.240 125 P CA -1.123 61.953 63.100 -0.041 0.000 0.791 125 P CB 0.993 32.675 31.700 -0.030 0.000 0.978 126 P HA -0.215 nan 4.420 nan 0.000 0.217 126 P C 1.515 178.796 177.300 -0.032 0.000 1.148 126 P CA 1.744 64.809 63.100 -0.058 0.000 0.834 126 P CB -0.262 31.401 31.700 -0.062 0.000 0.783 127 E N -0.090 120.098 120.200 -0.021 0.000 2.338 127 E HA -0.189 4.159 4.350 -0.003 0.000 0.197 127 E C 1.044 177.643 176.600 -0.002 0.000 1.007 127 E CA 1.127 57.523 56.400 -0.007 0.000 0.849 127 E CB -0.715 28.981 29.700 -0.005 0.000 0.774 127 E HN 0.359 nan 8.360 nan 0.000 0.506 128 E N 0.696 120.891 120.200 -0.009 0.000 2.479 128 E HA 0.197 4.545 4.350 -0.003 0.000 0.193 128 E C 0.562 177.162 176.600 0.002 0.000 1.049 128 E CA 0.009 56.407 56.400 -0.002 0.000 0.870 128 E CB 0.484 30.180 29.700 -0.006 0.000 0.944 128 E HN 0.376 nan 8.360 nan 0.000 0.492 129 I N 2.417 122.984 120.570 -0.005 0.000 2.328 129 I HA 0.147 4.315 4.170 -0.003 0.000 0.287 129 I C -0.014 176.124 176.117 0.034 0.000 1.012 129 I CA -0.757 60.542 61.300 -0.001 0.000 1.195 129 I CB 0.645 38.617 38.000 -0.048 0.000 1.350 129 I HN -0.225 nan 8.210 nan 0.000 0.464 130 N N 5.943 124.673 118.700 0.049 0.000 2.422 130 N HA 0.085 4.824 4.740 -0.003 0.000 0.266 130 N C -0.945 174.646 175.510 0.134 0.000 1.007 130 N CA -0.300 52.794 53.050 0.073 0.000 0.941 130 N CB 0.618 39.117 38.487 0.019 0.000 1.115 130 N HN 0.341 nan 8.380 nan 0.000 0.492 131 Y N 5.310 125.639 120.300 0.048 0.000 2.436 131 Y HA 0.253 4.801 4.550 -0.003 0.000 0.343 131 Y C 0.324 176.319 175.900 0.158 0.000 1.008 131 Y CA -0.474 57.675 58.100 0.081 0.000 1.241 131 Y CB 0.265 38.750 38.460 0.041 0.000 1.153 131 Y HN 0.572 nan 8.280 nan 0.000 0.521 132 L N 3.596 124.816 121.223 -0.006 0.000 2.187 132 L HA 0.190 4.528 4.340 -0.003 0.000 0.197 132 L C 0.964 177.719 176.870 -0.191 0.000 1.090 132 L CA 0.936 55.654 54.840 -0.204 0.000 0.781 132 L CB -0.246 41.543 42.059 -0.450 0.000 0.956 132 L HN 0.618 nan 8.230 nan 0.000 0.463 133 T N -1.547 113.020 114.554 0.022 0.000 2.653 133 T HA 0.455 4.803 4.350 -0.003 0.000 0.306 133 T C -1.545 173.372 174.700 0.361 0.000 1.426 133 T CA -0.668 61.541 62.100 0.182 0.000 1.008 133 T CB 1.660 70.717 68.868 0.315 0.000 1.692 133 T HN 0.038 nan 8.240 nan 0.000 0.483 134 R N 0.583 121.288 120.500 0.342 0.000 2.670 134 R HA 0.789 5.127 4.340 -0.003 0.000 0.289 134 R C -1.032 175.509 176.300 0.401 0.000 0.965 134 R CA -0.710 55.538 56.100 0.248 0.000 0.899 134 R CB 1.821 32.114 30.300 -0.011 0.000 1.173 134 R HN 0.471 nan 8.270 nan 0.000 0.456 135 I N 1.156 121.955 120.570 0.382 0.000 2.545 135 I HA 0.267 4.435 4.170 -0.003 0.000 0.292 135 I C -0.571 175.803 176.117 0.429 0.000 1.040 135 I CA -0.688 60.871 61.300 0.431 0.000 1.068 135 I CB 2.239 40.477 38.000 0.398 0.000 1.251 135 I HN 0.545 nan 8.210 nan 0.000 0.424 136 H N 6.623 125.859 119.070 0.277 0.000 2.476 136 H HA 0.533 5.087 4.556 -0.003 0.000 0.328 136 H C -1.778 173.729 175.328 0.298 0.000 1.073 136 H CA -0.569 55.603 56.048 0.206 0.000 1.229 136 H CB 1.354 31.191 29.762 0.124 0.000 1.432 136 H HN 0.605 nan 8.280 nan 0.000 0.477 137 Y N 2.587 123.028 120.300 0.234 0.000 2.625 137 Y HA 0.472 5.020 4.550 -0.003 0.000 0.338 137 Y C -2.033 174.018 175.900 0.252 0.000 1.123 137 Y CA -1.273 56.905 58.100 0.130 0.000 1.046 137 Y CB 1.571 40.133 38.460 0.171 0.000 1.299 137 Y HN 0.522 nan 8.280 nan 0.000 0.464 138 K N 2.226 122.693 120.400 0.112 0.000 2.464 138 K HA 0.906 5.224 4.320 -0.003 0.000 0.253 138 K C -1.876 174.873 176.600 0.248 0.000 0.933 138 K CA -0.681 55.651 56.287 0.076 0.000 0.801 138 K CB 2.189 34.650 32.500 -0.064 0.000 1.271 138 K HN 1.221 nan 8.250 nan 0.000 0.430 139 A N 2.794 125.794 122.820 0.300 0.000 2.599 139 A HA 0.481 4.799 4.320 -0.003 0.000 0.290 139 A C -1.849 175.952 177.584 0.362 0.000 1.101 139 A CA -0.799 51.466 52.037 0.380 0.000 0.674 139 A CB 1.860 21.197 19.000 0.560 0.000 1.277 139 A HN 0.650 nan 8.150 nan 0.000 0.419 140 Q N 0.130 120.122 119.800 0.319 0.000 2.353 140 Q HA 0.489 4.828 4.340 -0.003 0.000 0.268 140 Q C 0.436 176.535 176.000 0.165 0.000 1.045 140 Q CA -0.448 55.485 55.803 0.216 0.000 0.811 140 Q CB 2.087 30.900 28.738 0.125 0.000 1.305 140 Q HN 0.772 nan 8.270 nan 0.000 0.447 141 S N 1.703 117.339 115.700 -0.106 0.000 2.387 141 S HA -0.041 4.427 4.470 -0.003 0.000 0.221 141 S C 0.120 174.640 174.600 -0.134 0.000 1.041 141 S CA 1.680 59.562 58.200 -0.530 0.000 0.959 141 S CB 0.297 62.950 63.200 -0.912 0.000 0.843 141 S HN 0.814 nan 8.310 nan 0.000 0.488 142 D N -2.507 117.888 120.400 -0.009 0.000 2.921 142 D HA 0.420 5.058 4.640 -0.003 0.000 0.329 142 D C 1.113 177.438 176.300 0.043 0.000 1.293 142 D CA 0.011 54.038 54.000 0.044 0.000 0.964 142 D CB -0.031 40.818 40.800 0.082 0.000 1.435 142 D HN 0.021 nan 8.370 nan 0.000 0.548 143 G N -0.653 108.165 108.800 0.030 0.000 2.470 143 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.220 143 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.220 143 G C 1.215 176.083 174.900 -0.053 0.000 1.121 143 G CA 0.805 45.903 45.100 -0.003 0.000 0.766 143 G HN 0.441 nan 8.290 nan 0.000 0.553 144 I N -2.108 118.409 120.570 -0.089 0.000 2.947 144 I HA 0.238 4.406 4.170 -0.003 0.000 0.263 144 I C 0.537 176.411 176.117 -0.406 0.000 1.130 144 I CA -0.226 60.883 61.300 -0.319 0.000 1.448 144 I CB 0.207 37.895 38.000 -0.519 0.000 1.222 144 I HN 0.051 nan 8.210 nan 0.000 0.453 145 W N 1.000 122.299 121.300 -0.002 0.000 2.512 145 W HA 0.627 5.286 4.660 -0.002 0.000 0.335 145 W C 0.381 176.903 176.519 0.006 0.000 1.088 145 W CA -0.346 57.005 57.345 0.011 0.000 1.236 145 W CB 1.094 30.541 29.460 -0.021 0.000 1.307 145 W HN -0.067 nan 8.180 nan 0.000 0.567 146 G N 0.387 109.401 108.800 0.356 0.000 2.634 146 G HA2 0.576 4.535 3.960 -0.003 0.000 0.309 146 G HA3 0.576 4.535 3.960 -0.003 0.000 0.309 146 G C -1.631 173.550 174.900 0.468 0.000 1.299 146 G CA -0.727 44.565 45.100 0.320 0.000 0.798 146 G HN 0.244 nan 8.290 nan 0.000 0.490 147 E N -0.301 120.174 120.200 0.459 0.000 2.367 147 E HA 0.492 4.841 4.350 -0.003 0.000 0.273 147 E C -1.669 175.046 176.600 0.192 0.000 0.903 147 E CA -0.625 56.027 56.400 0.419 0.000 0.764 147 E CB 2.402 32.483 29.700 0.634 0.000 1.252 147 E HN 0.624 nan 8.360 nan 0.000 0.446 148 H N 1.459 120.457 119.070 -0.119 0.000 3.289 148 H HA 0.257 4.811 4.556 -0.003 0.000 0.330 148 H C -1.247 173.827 175.328 -0.422 0.000 1.187 148 H CA -0.074 55.837 56.048 -0.229 0.000 1.601 148 H CB 0.896 30.627 29.762 -0.052 0.000 1.997 148 H HN 0.471 nan 8.280 nan 0.000 0.489 149 E N 4.361 124.213 120.200 -0.580 0.000 2.433 149 E HA 0.391 4.739 4.350 -0.003 0.000 0.278 149 E C -0.886 175.588 176.600 -0.210 0.000 0.976 149 E CA -1.003 55.070 56.400 -0.545 0.000 0.793 149 E CB 3.096 32.545 29.700 -0.418 0.000 1.311 149 E HN 0.335 nan 8.360 nan 0.000 0.460 150 I N 1.732 122.214 120.570 -0.146 0.000 2.354 150 I HA 0.217 4.385 4.170 -0.003 0.000 0.286 150 I C -0.916 175.302 176.117 0.169 0.000 1.007 150 I CA -0.599 60.714 61.300 0.022 0.000 1.167 150 I CB 1.083 39.047 38.000 -0.061 0.000 1.320 150 I HN 0.385 nan 8.210 nan 0.000 0.458 151 D N 5.989 126.550 120.400 0.267 0.000 2.274 151 D HA 0.218 4.856 4.640 -0.003 0.000 0.239 151 D C -0.917 175.614 176.300 0.386 0.000 1.104 151 D CA -0.144 54.050 54.000 0.323 0.000 0.840 151 D CB 0.722 41.729 40.800 0.344 0.000 1.100 151 D HN 0.124 nan 8.370 nan 0.000 0.477 152 Y N 3.725 124.143 120.300 0.196 0.000 2.436 152 Y HA 0.181 4.729 4.550 -0.003 0.000 0.343 152 Y C 0.437 176.520 175.900 0.304 0.000 1.008 152 Y CA -0.579 57.652 58.100 0.218 0.000 1.241 152 Y CB 0.451 38.913 38.460 0.002 0.000 1.153 152 Y HN 0.238 nan 8.280 nan 0.000 0.521 153 I N 6.233 127.082 120.570 0.465 0.000 2.352 153 I HA 0.176 4.344 4.170 -0.003 0.000 0.290 153 I C -0.177 176.127 176.117 0.312 0.000 1.036 153 I CA -0.426 61.108 61.300 0.389 0.000 1.336 153 I CB 0.028 38.202 38.000 0.290 0.000 1.407 153 I HN 0.453 nan 8.210 nan 0.000 0.497 154 L N 6.818 128.227 121.223 0.309 0.000 2.346 154 L HA 0.586 4.924 4.340 -0.003 0.000 0.274 154 L C -0.702 176.274 176.870 0.177 0.000 1.007 154 L CA -0.869 54.097 54.840 0.212 0.000 0.818 154 L CB 2.209 44.367 42.059 0.165 0.000 1.284 154 L HN 0.291 nan 8.230 nan 0.000 0.424 155 L N 2.908 124.181 121.223 0.083 0.000 2.365 155 L HA 0.684 5.022 4.340 -0.003 0.000 0.273 155 L C -0.625 176.302 176.870 0.094 0.000 1.000 155 L CA -0.355 54.546 54.840 0.102 0.000 0.819 155 L CB 2.255 44.296 42.059 -0.030 0.000 1.284 155 L HN 0.226 nan 8.230 nan 0.000 0.418 156 V N 3.694 123.693 119.914 0.140 0.000 2.656 156 V HA 0.593 4.712 4.120 -0.003 0.000 0.307 156 V C -0.525 175.660 176.094 0.151 0.000 1.051 156 V CA -0.792 61.566 62.300 0.098 0.000 0.893 156 V CB 2.182 34.038 31.823 0.056 0.000 0.999 156 V HN 0.609 nan 8.190 nan 0.000 0.426 157 R N 3.619 124.181 120.500 0.104 0.000 2.371 157 R HA 0.764 5.102 4.340 -0.003 0.000 0.312 157 R C -0.844 175.502 176.300 0.076 0.000 0.980 157 R CA -0.714 55.454 56.100 0.114 0.000 0.867 157 R CB 1.947 32.282 30.300 0.060 0.000 1.163 157 R HN 0.729 nan 8.270 nan 0.000 0.492 158 K N 1.408 121.861 120.400 0.088 0.000 2.639 158 K HA 0.167 4.485 4.320 -0.003 0.000 0.279 158 K C -1.426 175.213 176.600 0.065 0.000 0.976 158 K CA -0.688 55.633 56.287 0.058 0.000 0.861 158 K CB 1.348 33.872 32.500 0.040 0.000 1.436 158 K HN 0.372 nan 8.250 nan 0.000 0.400 159 N N 2.837 121.560 118.700 0.038 0.000 3.083 159 N HA 0.121 4.860 4.740 -0.003 0.000 0.260 159 N C 0.021 175.554 175.510 0.038 0.000 1.163 159 N CA -0.146 52.922 53.050 0.029 0.000 1.060 159 N CB 0.663 39.149 38.487 -0.002 0.000 1.345 159 N HN 0.436 nan 8.380 nan 0.000 0.515 160 V N -0.510 119.441 119.914 0.061 0.000 3.319 160 V HA 0.437 4.555 4.120 -0.003 0.000 0.303 160 V C 0.949 177.057 176.094 0.022 0.000 1.094 160 V CA -0.575 61.743 62.300 0.029 0.000 1.106 160 V CB 0.711 32.539 31.823 0.008 0.000 1.099 160 V HN 0.460 nan 8.190 nan 0.000 0.476 161 T N 1.139 115.688 114.554 -0.008 0.000 2.929 161 T HA 0.766 5.114 4.350 -0.003 0.000 0.284 161 T C -0.564 174.098 174.700 -0.062 0.000 1.014 161 T CA -0.772 61.318 62.100 -0.017 0.000 1.051 161 T CB 1.308 70.169 68.868 -0.012 0.000 1.028 161 T HN 0.701 nan 8.240 nan 0.000 0.485 162 L N 1.833 123.002 121.223 -0.090 0.000 2.370 162 L HA 0.614 4.952 4.340 -0.003 0.000 0.266 162 L C 0.165 176.972 176.870 -0.104 0.000 1.002 162 L CA -0.863 53.878 54.840 -0.166 0.000 0.818 162 L CB 2.114 43.942 42.059 -0.386 0.000 1.325 162 L HN 0.901 nan 8.230 nan 0.000 0.418 163 N N 1.936 120.576 118.700 -0.100 0.000 2.732 163 N HA 0.247 4.985 4.740 -0.003 0.000 0.230 163 N C -2.840 172.637 175.510 -0.056 0.000 1.487 163 N CA -0.904 52.115 53.050 -0.051 0.000 0.765 163 N CB 1.424 39.891 38.487 -0.034 0.000 1.384 163 N HN 0.292 nan 8.380 nan 0.000 0.530 164 P HA 0.049 nan 4.420 nan 0.000 0.269 164 P C -0.851 176.431 177.300 -0.030 0.000 1.215 164 P CA 0.082 63.149 63.100 -0.054 0.000 0.780 164 P CB 0.626 32.302 31.700 -0.040 0.000 0.898 165 D N 2.733 123.111 120.400 -0.038 0.000 2.313 165 D HA 0.097 4.736 4.640 -0.003 0.000 0.239 165 D C -1.430 174.851 176.300 -0.032 0.000 1.142 165 D CA -2.472 51.508 54.000 -0.033 0.000 0.847 165 D CB 0.629 41.405 40.800 -0.039 0.000 1.082 165 D HN 0.159 nan 8.370 nan 0.000 0.480 166 P HA -0.149 nan 4.420 nan 0.000 0.225 166 P C 1.018 178.294 177.300 -0.039 0.000 1.148 166 P CA 0.610 63.694 63.100 -0.028 0.000 0.779 166 P CB 0.291 31.979 31.700 -0.020 0.000 0.780 167 N N -0.077 118.598 118.700 -0.041 0.000 2.331 167 N HA -0.118 4.620 4.740 -0.003 0.000 0.180 167 N C 1.451 176.926 175.510 -0.059 0.000 1.019 167 N CA 0.837 53.858 53.050 -0.049 0.000 0.881 167 N CB 0.198 38.656 38.487 -0.048 0.000 0.972 167 N HN 0.038 nan 8.380 nan 0.000 0.435 168 E N 0.456 120.622 120.200 -0.057 0.000 2.127 168 E HA 0.124 4.472 4.350 -0.003 0.000 0.191 168 E C 0.968 177.526 176.600 -0.070 0.000 0.964 168 E CA 0.321 56.682 56.400 -0.064 0.000 0.832 168 E CB 0.617 30.280 29.700 -0.062 0.000 0.790 168 E HN 0.526 nan 8.360 nan 0.000 0.465 169 I N -1.438 119.092 120.570 -0.066 0.000 2.647 169 I HA 0.340 4.509 4.170 -0.003 0.000 0.295 169 I C 0.309 176.386 176.117 -0.067 0.000 1.078 169 I CA -0.792 60.461 61.300 -0.078 0.000 1.048 169 I CB 2.357 40.315 38.000 -0.069 0.000 1.239 169 I HN -0.202 nan 8.210 nan 0.000 0.421 170 K N 3.048 123.390 120.400 -0.097 0.000 2.372 170 K HA 0.445 4.763 4.320 -0.003 0.000 0.200 170 K C 0.095 176.650 176.600 -0.075 0.000 1.022 170 K CA -0.143 56.096 56.287 -0.081 0.000 1.125 170 K CB 0.451 32.894 32.500 -0.094 0.000 0.855 170 K HN 0.639 nan 8.250 nan 0.000 0.524 171 S N -0.277 115.378 115.700 -0.074 0.000 2.683 171 S HA 0.350 4.819 4.470 -0.003 0.000 0.278 171 S C -2.238 172.358 174.600 -0.006 0.000 1.059 171 S CA -0.958 57.208 58.200 -0.057 0.000 0.847 171 S CB 0.597 63.749 63.200 -0.079 0.000 1.078 171 S HN 0.404 nan 8.310 nan 0.000 0.456 172 Y N 0.049 120.311 120.300 -0.063 0.000 2.597 172 Y HA 0.849 5.397 4.550 -0.003 0.000 0.340 172 Y C -0.726 175.145 175.900 -0.049 0.000 1.097 172 Y CA -0.797 57.248 58.100 -0.091 0.000 1.037 172 Y CB 0.911 39.288 38.460 -0.138 0.000 1.305 172 Y HN 1.300 nan 8.280 nan 0.000 0.463 173 C N 0.491 119.803 119.300 0.020 0.000 3.181 173 C HA 0.599 5.057 4.460 -0.003 0.000 0.362 173 C C -1.794 173.226 174.990 0.049 0.000 1.125 173 C CA -1.143 57.867 59.018 -0.014 0.000 1.265 173 C CB 0.073 27.811 27.740 -0.004 0.000 1.632 173 C HN 0.979 nan 8.230 nan 0.000 0.525 174 Y N 1.924 122.311 120.300 0.145 0.000 2.316 174 Y HA 0.556 5.105 4.550 -0.003 0.000 0.331 174 Y C 0.886 176.867 175.900 0.135 0.000 1.083 174 Y CA 0.009 58.187 58.100 0.130 0.000 1.206 174 Y CB 1.602 40.144 38.460 0.137 0.000 1.195 174 Y HN 0.846 nan 8.280 nan 0.000 0.497 175 V N 0.648 120.761 119.914 0.332 0.000 2.823 175 V HA 0.740 4.858 4.120 -0.003 0.000 0.312 175 V C -0.215 176.153 176.094 0.457 0.000 1.072 175 V CA -0.964 61.528 62.300 0.320 0.000 0.937 175 V CB 1.425 33.416 31.823 0.280 0.000 1.013 175 V HN 0.740 nan 8.190 nan 0.000 0.430 176 S N 2.872 118.779 115.700 0.345 0.000 2.661 176 S HA 0.432 4.900 4.470 -0.003 0.000 0.265 176 S C 0.833 175.549 174.600 0.193 0.000 1.225 176 S CA -0.160 58.228 58.200 0.313 0.000 0.986 176 S CB 0.950 64.238 63.200 0.147 0.000 1.008 176 S HN 0.836 nan 8.310 nan 0.000 0.565 177 K N 1.103 121.359 120.400 -0.240 0.000 2.009 177 K HA -0.186 4.132 4.320 -0.003 0.000 0.210 177 K C 2.323 178.916 176.600 -0.013 0.000 1.049 177 K CA 1.906 57.954 56.287 -0.399 0.000 0.929 177 K CB -0.410 31.754 32.500 -0.560 0.000 0.714 177 K HN 0.886 nan 8.250 nan 0.000 0.440 178 E N 1.449 121.624 120.200 -0.041 0.000 2.110 178 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 178 E C 1.633 178.256 176.600 0.039 0.000 0.988 178 E CA 1.249 57.639 56.400 -0.016 0.000 0.804 178 E CB -0.214 29.470 29.700 -0.027 0.000 0.745 178 E HN 0.387 nan 8.360 nan 0.000 0.458 179 E N 0.564 120.814 120.200 0.083 0.000 2.106 179 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 179 E C 2.096 178.776 176.600 0.134 0.000 0.984 179 E CA 0.787 57.246 56.400 0.098 0.000 0.806 179 E CB -0.094 29.680 29.700 0.124 0.000 0.750 179 E HN 0.197 nan 8.360 nan 0.000 0.458 180 L N 1.715 123.075 121.223 0.228 0.000 2.141 180 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 180 L C 1.794 178.797 176.870 0.223 0.000 1.094 180 L CA 1.754 56.777 54.840 0.305 0.000 0.763 180 L CB -0.074 42.298 42.059 0.521 0.000 0.908 180 L HN -0.103 nan 8.230 nan 0.000 0.437 181 K N -0.523 119.970 120.400 0.156 0.000 2.057 181 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 181 K C 2.037 178.648 176.600 0.018 0.000 1.050 181 K CA 1.589 57.907 56.287 0.052 0.000 0.935 181 K CB -0.168 32.304 32.500 -0.046 0.000 0.715 181 K HN 0.456 nan 8.250 nan 0.000 0.439 182 E N 1.091 121.301 120.200 0.016 0.000 2.150 182 E HA -0.189 4.160 4.350 -0.003 0.000 0.193 182 E C 2.003 178.592 176.600 -0.018 0.000 0.985 182 E CA 0.542 56.937 56.400 -0.008 0.000 0.814 182 E CB 0.069 29.764 29.700 -0.009 0.000 0.752 182 E HN 0.104 nan 8.360 nan 0.000 0.466 183 L N 0.610 121.832 121.223 -0.002 0.000 2.027 183 L HA -0.135 4.203 4.340 -0.003 0.000 0.206 183 L C 2.126 178.985 176.870 -0.019 0.000 1.074 183 L CA 1.491 56.306 54.840 -0.043 0.000 0.745 183 L CB -0.276 41.777 42.059 -0.010 0.000 0.898 183 L HN 0.217 nan 8.230 nan 0.000 0.433 184 L N -0.792 120.449 121.223 0.029 0.000 2.131 184 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 184 L C 2.499 179.362 176.870 -0.012 0.000 1.092 184 L CA 1.318 56.166 54.840 0.014 0.000 0.759 184 L CB -0.544 41.527 42.059 0.019 0.000 0.903 184 L HN 0.261 nan 8.230 nan 0.000 0.435 185 K N 0.175 120.564 120.400 -0.018 0.000 2.097 185 K HA -0.136 4.182 4.320 -0.003 0.000 0.205 185 K C 2.022 178.607 176.600 -0.026 0.000 1.050 185 K CA 1.049 57.321 56.287 -0.025 0.000 0.938 185 K CB -0.026 32.457 32.500 -0.028 0.000 0.718 185 K HN 0.243 nan 8.250 nan 0.000 0.442 186 K N 0.409 120.788 120.400 -0.035 0.000 2.288 186 K HA -0.024 4.294 4.320 -0.003 0.000 0.201 186 K C 1.995 178.579 176.600 -0.027 0.000 1.048 186 K CA 0.883 57.146 56.287 -0.040 0.000 0.956 186 K CB 0.080 32.537 32.500 -0.071 0.000 0.746 186 K HN 0.116 nan 8.250 nan 0.000 0.461 187 A N 1.234 124.042 122.820 -0.020 0.000 1.935 187 A HA 0.069 4.387 4.320 -0.003 0.000 0.214 187 A C 2.302 179.887 177.584 0.002 0.000 1.178 187 A CA 1.210 53.248 52.037 0.002 0.000 0.640 187 A CB -0.358 18.651 19.000 0.014 0.000 0.825 187 A HN 0.261 nan 8.150 nan 0.000 0.447 188 A N 0.458 123.273 122.820 -0.008 0.000 2.015 188 A HA -0.039 4.279 4.320 -0.003 0.000 0.219 188 A C 2.280 179.861 177.584 -0.004 0.000 1.163 188 A CA 1.962 53.994 52.037 -0.008 0.000 0.646 188 A CB -0.693 18.297 19.000 -0.016 0.000 0.806 188 A HN 0.942 nan 8.150 nan 0.000 0.448 189 S N -2.091 113.606 115.700 -0.005 0.000 2.593 189 S HA 0.374 4.842 4.470 -0.003 0.000 0.217 189 S C 1.403 176.006 174.600 0.006 0.000 0.966 189 S CA 0.996 59.195 58.200 -0.002 0.000 0.914 189 S CB -0.285 62.911 63.200 -0.007 0.000 0.776 189 S HN 1.857 nan 8.310 nan 0.000 0.523 190 G N 1.388 110.195 108.800 0.011 0.000 2.148 190 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.254 190 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.254 190 G C 0.524 175.438 174.900 0.024 0.000 0.981 190 G CA 0.559 45.672 45.100 0.022 0.000 0.670 190 G HN 0.592 nan 8.290 nan 0.000 0.528 191 E N -0.148 120.061 120.200 0.015 0.000 2.047 191 E HA 0.095 4.443 4.350 -0.003 0.000 0.191 191 E C 1.602 178.221 176.600 0.032 0.000 0.987 191 E CA 1.198 57.606 56.400 0.014 0.000 0.799 191 E CB -0.040 29.656 29.700 -0.006 0.000 0.752 191 E HN 0.921 nan 8.360 nan 0.000 0.449 192 I N -2.587 118.003 120.570 0.033 0.000 3.145 192 I HA 0.516 4.684 4.170 -0.003 0.000 0.313 192 I C -1.190 174.992 176.117 0.108 0.000 1.122 192 I CA -1.294 60.059 61.300 0.088 0.000 0.987 192 I CB 2.153 40.168 38.000 0.024 0.000 1.236 192 I HN -0.292 nan 8.210 nan 0.000 0.453 193 K N 2.820 123.328 120.400 0.180 0.000 2.267 193 K HA 0.759 5.077 4.320 -0.003 0.000 0.246 193 K C -0.996 175.709 176.600 0.175 0.000 0.954 193 K CA -0.640 55.730 56.287 0.139 0.000 0.824 193 K CB 2.827 35.397 32.500 0.117 0.000 1.167 193 K HN 0.698 nan 8.250 nan 0.000 0.431 194 I N -2.444 118.178 120.570 0.087 0.000 2.934 194 I HA 0.488 4.656 4.170 -0.003 0.000 0.306 194 I C 0.066 176.084 176.117 -0.166 0.000 1.110 194 I CA -0.964 60.367 61.300 0.051 0.000 1.019 194 I CB 2.094 40.190 38.000 0.159 0.000 1.227 194 I HN 0.608 nan 8.210 nan 0.000 0.434 195 T N 0.076 114.372 114.554 -0.430 0.000 2.828 195 T HA 0.346 4.694 4.350 -0.003 0.000 0.290 195 T C -1.524 172.673 174.700 -0.838 0.000 1.019 195 T CA -1.218 60.283 62.100 -0.999 0.000 1.031 195 T CB 0.847 68.541 68.868 -1.955 0.000 1.001 195 T HN 0.637 nan 8.240 nan 0.000 0.531 196 P HA -0.049 nan 4.420 nan 0.000 0.217 196 P C 1.407 178.462 177.300 -0.408 0.000 1.151 196 P CA 1.274 64.115 63.100 -0.431 0.000 0.828 196 P CB -0.251 31.345 31.700 -0.174 0.000 0.788 197 W N -0.871 120.158 121.300 -0.452 0.000 2.388 197 W HA -0.042 4.616 4.660 -0.003 0.000 0.294 197 W C 1.998 178.460 176.519 -0.096 0.000 1.212 197 W CA 0.165 57.219 57.345 -0.485 0.000 1.271 197 W CB -1.937 27.236 29.460 -0.478 0.000 1.126 197 W HN -0.204 nan 8.180 nan 0.000 0.535 198 F N 2.524 122.212 119.950 -0.436 0.000 2.146 198 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 198 F C 2.564 178.309 175.800 -0.091 0.000 1.096 198 F CA 2.027 59.939 58.000 -0.145 0.000 1.275 198 F CB -0.787 38.035 39.000 -0.297 0.000 1.008 198 F HN -0.047 nan 8.300 nan 0.000 0.480 199 K N 0.562 120.822 120.400 -0.233 0.000 2.032 199 K HA -0.196 4.123 4.320 -0.003 0.000 0.209 199 K C 2.217 178.685 176.600 -0.219 0.000 1.048 199 K CA 2.211 58.344 56.287 -0.256 0.000 0.927 199 K CB -0.430 31.963 32.500 -0.177 0.000 0.712 199 K HN 0.366 nan 8.250 nan 0.000 0.441 200 I N 0.869 121.334 120.570 -0.175 0.000 2.179 200 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 200 I C 2.288 178.273 176.117 -0.220 0.000 1.088 200 I CA 1.294 62.492 61.300 -0.169 0.000 1.357 200 I CB -0.192 37.724 38.000 -0.140 0.000 1.051 200 I HN 0.211 nan 8.210 nan 0.000 0.409 201 I N 0.610 121.098 120.570 -0.136 0.000 2.252 201 I HA -0.241 3.928 4.170 -0.003 0.000 0.245 201 I C 2.742 178.712 176.117 -0.245 0.000 1.102 201 I CA 1.196 62.399 61.300 -0.162 0.000 1.385 201 I CB -0.441 37.656 38.000 0.162 0.000 1.064 201 I HN 0.162 nan 8.210 nan 0.000 0.414 202 A N 0.620 123.280 122.820 -0.265 0.000 1.972 202 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 202 A C 2.360 179.878 177.584 -0.109 0.000 1.169 202 A CA 1.734 53.609 52.037 -0.271 0.000 0.635 202 A CB -0.589 18.101 19.000 -0.517 0.000 0.810 202 A HN 0.431 nan 8.150 nan 0.000 0.446 203 A N -1.104 121.616 122.820 -0.166 0.000 2.218 203 A HA 0.251 4.569 4.320 -0.003 0.000 0.209 203 A C 1.937 179.422 177.584 -0.165 0.000 1.168 203 A CA 1.748 53.712 52.037 -0.122 0.000 0.804 203 A CB -0.423 18.499 19.000 -0.129 0.000 0.834 203 A HN 0.660 nan 8.150 nan 0.000 0.482 204 T N -5.165 109.214 114.554 -0.291 0.000 3.272 204 T HA 0.289 4.637 4.350 -0.003 0.000 0.247 204 T C 1.434 175.954 174.700 -0.300 0.000 0.990 204 T CA 0.447 62.294 62.100 -0.422 0.000 1.213 204 T CB -0.367 67.943 68.868 -0.929 0.000 1.124 204 T HN 0.228 nan 8.240 nan 0.000 0.401 205 F N 0.414 120.019 119.950 -0.575 0.000 2.653 205 F HA 0.384 4.909 4.527 -0.003 0.000 0.288 205 F C 2.029 177.135 175.800 -1.156 0.000 1.121 205 F CA -0.704 56.645 58.000 -1.084 0.000 1.384 205 F CB 0.159 38.065 39.000 -1.824 0.000 1.115 205 F HN 0.075 nan 8.300 nan 0.000 0.599 206 L N 0.977 121.865 121.223 -0.558 0.000 1.976 206 L HA -0.286 4.053 4.340 -0.003 0.000 0.223 206 L C 1.964 178.711 176.870 -0.205 0.000 1.081 206 L CA 2.235 56.876 54.840 -0.332 0.000 0.784 206 L CB -1.124 40.756 42.059 -0.299 0.000 0.896 206 L HN 0.058 nan 8.230 nan 0.000 0.438 207 F N -0.453 119.526 119.950 0.048 0.000 2.269 207 F HA -0.170 4.355 4.527 -0.003 0.000 0.301 207 F C 2.276 178.070 175.800 -0.009 0.000 1.082 207 F CA 1.274 59.335 58.000 0.101 0.000 1.360 207 F CB -0.434 38.575 39.000 0.015 0.000 1.041 207 F HN 0.118 nan 8.300 nan 0.000 0.512 208 K N -0.685 119.672 120.400 -0.072 0.000 2.001 208 K HA -0.173 4.146 4.320 -0.003 0.000 0.208 208 K C 1.959 178.287 176.600 -0.454 0.000 1.048 208 K CA 1.482 57.621 56.287 -0.247 0.000 0.932 208 K CB -0.450 31.813 32.500 -0.395 0.000 0.715 208 K HN 0.173 nan 8.250 nan 0.000 0.437 209 W N 0.553 121.499 121.300 -0.591 0.000 2.335 209 W HA -0.214 4.444 4.660 -0.003 0.000 0.311 209 W C 1.941 178.288 176.519 -0.288 0.000 1.213 209 W CA 0.220 57.192 57.345 -0.622 0.000 1.274 209 W CB -1.182 28.017 29.460 -0.435 0.000 1.148 209 W HN 0.301 nan 8.180 nan 0.000 0.498 210 W N 1.656 122.902 121.300 -0.089 0.000 2.364 210 W HA -0.169 4.490 4.660 -0.003 0.000 0.281 210 W C 1.316 177.786 176.519 -0.082 0.000 1.219 210 W CA 1.677 58.940 57.345 -0.137 0.000 1.220 210 W CB -0.648 28.814 29.460 0.004 0.000 1.127 210 W HN -0.060 nan 8.180 nan 0.000 0.556 211 D N -1.192 119.325 120.400 0.195 0.000 2.289 211 D HA -0.078 4.560 4.640 -0.003 0.000 0.207 211 D C 0.343 176.729 176.300 0.143 0.000 0.966 211 D CA 0.884 54.966 54.000 0.137 0.000 0.868 211 D CB -0.212 40.658 40.800 0.116 0.000 0.943 211 D HN 0.231 nan 8.370 nan 0.000 0.514 212 N N -0.109 118.671 118.700 0.134 0.000 2.401 212 N HA 0.198 4.936 4.740 -0.003 0.000 0.264 212 N C 1.211 176.775 175.510 0.091 0.000 1.238 212 N CA -0.061 53.116 53.050 0.211 0.000 0.889 212 N CB 0.674 39.463 38.487 0.504 0.000 1.196 212 N HN -0.032 nan 8.380 nan 0.000 0.511 213 L N -0.219 120.993 121.223 -0.019 0.000 2.263 213 L HA -0.169 4.169 4.340 -0.003 0.000 0.216 213 L C 1.219 178.015 176.870 -0.124 0.000 1.111 213 L CA 0.992 55.746 54.840 -0.144 0.000 0.773 213 L CB -0.120 41.798 42.059 -0.235 0.000 0.906 213 L HN 0.415 nan 8.230 nan 0.000 0.439 214 N N -1.720 116.898 118.700 -0.137 0.000 2.392 214 N HA -0.006 4.733 4.740 -0.003 0.000 0.177 214 N C 0.373 175.578 175.510 -0.509 0.000 1.066 214 N CA 0.646 53.501 53.050 -0.324 0.000 0.895 214 N CB 0.348 38.576 38.487 -0.431 0.000 0.988 214 N HN 0.365 nan 8.380 nan 0.000 0.457 215 H N 0.919 120.028 119.070 0.066 0.000 2.379 215 H HA 0.219 4.773 4.556 -0.003 0.000 0.229 215 H C 0.645 176.059 175.328 0.143 0.000 1.423 215 H CA -0.130 55.962 56.048 0.074 0.000 1.375 215 H CB 0.148 29.950 29.762 0.067 0.000 1.592 215 H HN 0.060 nan 8.280 nan 0.000 0.507 216 L N -2.178 119.148 121.223 0.172 0.000 2.653 216 L HA 0.258 4.597 4.340 -0.003 0.000 0.232 216 L C 0.988 177.928 176.870 0.117 0.000 1.169 216 L CA -0.186 54.789 54.840 0.225 0.000 0.951 216 L CB -0.133 41.948 42.059 0.038 0.000 1.181 216 L HN 0.045 nan 8.230 nan 0.000 0.460 217 N N 1.366 120.103 118.700 0.062 0.000 2.216 217 N HA -0.179 4.559 4.740 -0.003 0.000 0.183 217 N C 1.768 177.231 175.510 -0.079 0.000 1.017 217 N CA 1.167 54.204 53.050 -0.021 0.000 0.861 217 N CB 0.083 38.561 38.487 -0.015 0.000 0.986 217 N HN 0.431 nan 8.380 nan 0.000 0.428 218 Q N -0.058 119.664 119.800 -0.131 0.000 2.436 218 Q HA 0.057 4.395 4.340 -0.003 0.000 0.209 218 Q C 0.291 176.030 176.000 -0.436 0.000 0.965 218 Q CA 0.984 56.597 55.803 -0.317 0.000 0.910 218 Q CB -0.125 28.340 28.738 -0.454 0.000 0.980 218 Q HN 0.227 nan 8.270 nan 0.000 0.491 219 F N -1.185 118.756 119.950 -0.014 0.000 2.639 219 F HA 0.298 4.823 4.527 -0.003 0.000 0.302 219 F C -0.123 175.639 175.800 -0.063 0.000 1.097 219 F CA -0.467 57.547 58.000 0.023 0.000 1.294 219 F CB 0.776 39.884 39.000 0.181 0.000 1.027 219 F HN -0.240 nan 8.300 nan 0.000 0.550 220 V N 0.931 120.832 119.914 -0.022 0.000 2.465 220 V HA 0.310 4.428 4.120 -0.003 0.000 0.279 220 V C -0.625 175.353 176.094 -0.194 0.000 1.045 220 V CA -0.303 61.892 62.300 -0.176 0.000 0.938 220 V CB 1.598 33.237 31.823 -0.307 0.000 0.986 220 V HN 0.019 nan 8.190 nan 0.000 0.467 221 D N 2.418 122.723 120.400 -0.158 0.000 2.319 221 D HA 0.261 4.899 4.640 -0.003 0.000 0.237 221 D C 0.076 176.405 176.300 0.049 0.000 1.353 221 D CA -0.383 53.590 54.000 -0.044 0.000 0.992 221 D CB 0.724 41.608 40.800 0.140 0.000 1.368 221 D HN 0.537 nan 8.370 nan 0.000 0.564 222 H N 1.436 120.434 119.070 -0.120 0.000 2.539 222 H HA 0.184 4.739 4.556 -0.003 0.000 0.269 222 H C 0.982 176.312 175.328 0.003 0.000 0.980 222 H CA 0.287 56.277 56.048 -0.097 0.000 1.152 222 H CB 0.737 30.457 29.762 -0.071 0.000 1.407 222 H HN 0.410 nan 8.280 nan 0.000 0.564 223 E N 0.402 120.662 120.200 0.101 0.000 2.132 223 E HA 0.046 4.395 4.350 -0.003 0.000 0.193 223 E C 0.874 177.481 176.600 0.012 0.000 0.951 223 E CA 0.149 56.581 56.400 0.054 0.000 0.843 223 E CB 0.705 30.419 29.700 0.023 0.000 0.807 223 E HN 0.201 nan 8.360 nan 0.000 0.467 224 K N 1.312 121.696 120.400 -0.027 0.000 2.174 224 K HA 0.315 4.633 4.320 -0.003 0.000 0.275 224 K C -0.451 176.064 176.600 -0.142 0.000 1.015 224 K CA -0.205 55.992 56.287 -0.151 0.000 0.933 224 K CB 0.607 32.900 32.500 -0.345 0.000 1.025 224 K HN -0.091 nan 8.250 nan 0.000 0.463 225 I N 5.098 125.591 120.570 -0.130 0.000 2.328 225 I HA 0.138 4.306 4.170 -0.003 0.000 0.287 225 I C -0.803 175.290 176.117 -0.039 0.000 1.012 225 I CA -0.867 60.435 61.300 0.003 0.000 1.195 225 I CB 0.683 38.704 38.000 0.035 0.000 1.350 225 I HN 0.543 nan 8.210 nan 0.000 0.464 226 Y N 6.076 126.504 120.300 0.213 0.000 2.436 226 Y HA 0.204 4.752 4.550 -0.003 0.000 0.336 226 Y C 0.579 176.603 175.900 0.207 0.000 1.049 226 Y CA -0.446 57.790 58.100 0.227 0.000 1.294 226 Y CB 0.388 39.041 38.460 0.322 0.000 1.179 226 Y HN 0.340 nan 8.280 nan 0.000 0.520 227 R N 4.919 125.567 120.500 0.247 0.000 2.205 227 R HA 0.315 4.654 4.340 -0.003 0.000 0.342 227 R C -0.375 176.013 176.300 0.146 0.000 1.058 227 R CA -0.254 55.959 56.100 0.187 0.000 0.904 227 R CB 0.333 30.712 30.300 0.132 0.000 1.089 227 R HN 0.639 nan 8.270 nan 0.000 0.471 228 M N 0.000 119.683 119.600 0.139 0.000 2.572 228 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 228 M CA 0.000 55.360 55.300 0.101 0.000 0.988 228 M CB 0.000 32.666 32.600 0.111 0.000 1.302 228 M HN 0.000 nan 8.290 nan 0.000 0.411