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 2fjc_1_P DATA FIRST_RESID 27 DATA SEQUENCE PDARAIAAIC EQLRQHVADL GVLYIKLHNY HWHIYGIEFK QVHELLEEYY DATA SEQUENCE VSVTEAFDTI AERLLQLGAQ APASMAEYLA LSGIAEETEK EITIVSALAR DATA SEQUENCE VKRDFEYLST RFSQTQVLAA ESGDAVTDGI ITDILRTLGK AIWMLGATLK DATA SEQUENCE A 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.299 177.300 -0.001 0.000 1.155 27 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 27 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 28 D N 0.546 120.945 120.400 -0.001 0.000 2.336 28 D HA 0.551 5.191 4.640 0.000 0.000 0.248 28 D C 0.673 176.973 176.300 -0.001 0.000 1.326 28 D CA 0.030 54.030 54.000 -0.001 0.000 0.973 28 D CB 1.261 42.061 40.800 -0.001 0.000 1.255 28 D HN 0.011 nan 8.370 nan 0.000 0.558 29 A N 3.849 126.668 122.820 -0.001 0.000 2.119 29 A HA -0.053 4.267 4.320 0.000 0.000 0.217 29 A C 2.004 179.587 177.584 -0.002 0.000 1.153 29 A CA 0.827 52.863 52.037 -0.002 0.000 0.692 29 A CB -0.175 18.824 19.000 -0.002 0.000 0.799 29 A HN 0.523 nan 8.150 nan 0.000 0.458 30 R N -0.565 119.934 120.500 -0.002 0.000 2.148 30 R HA 0.021 4.361 4.340 0.000 0.000 0.223 30 R C 2.148 178.447 176.300 -0.002 0.000 1.088 30 R CA 1.132 57.230 56.100 -0.002 0.000 0.985 30 R CB -0.227 30.073 30.300 -0.001 0.000 0.880 30 R HN 0.452 nan 8.270 nan 0.000 0.451 31 A N 0.726 123.546 122.820 -0.001 0.000 1.874 31 A HA -0.032 4.288 4.320 0.000 0.000 0.214 31 A C 2.031 179.616 177.584 0.001 0.000 1.189 31 A CA 0.853 52.890 52.037 0.001 0.000 0.615 31 A CB -0.329 18.672 19.000 0.002 0.000 0.830 31 A HN 0.271 nan 8.150 nan 0.000 0.443 32 I N 0.083 120.653 120.570 0.000 0.000 2.208 32 I HA -0.293 3.877 4.170 0.000 0.000 0.245 32 I C 2.928 179.044 176.117 -0.003 0.000 1.097 32 I CA 1.133 62.433 61.300 -0.000 0.000 1.363 32 I CB -0.384 37.616 38.000 -0.001 0.000 1.051 32 I HN 0.353 nan 8.210 nan 0.000 0.413 33 A N 0.815 123.633 122.820 -0.004 0.000 1.898 33 A HA -0.109 4.211 4.320 0.000 0.000 0.216 33 A C 2.563 180.141 177.584 -0.010 0.000 1.181 33 A CA 1.765 53.798 52.037 -0.007 0.000 0.620 33 A CB -0.757 18.239 19.000 -0.006 0.000 0.819 33 A HN 0.427 nan 8.150 nan 0.000 0.442 34 A N -0.114 122.701 122.820 -0.009 0.000 1.898 34 A HA -0.048 4.272 4.320 0.000 0.000 0.216 34 A C 2.115 179.689 177.584 -0.017 0.000 1.181 34 A CA 1.467 53.497 52.037 -0.012 0.000 0.620 34 A CB -0.566 18.429 19.000 -0.007 0.000 0.819 34 A HN 0.489 nan 8.150 nan 0.000 0.442 35 I N -0.700 119.866 120.570 -0.007 0.000 2.252 35 I HA -0.306 3.864 4.170 0.000 0.000 0.245 35 I C 2.458 178.567 176.117 -0.013 0.000 1.102 35 I CA 1.038 62.338 61.300 0.000 0.000 1.385 35 I CB -0.433 37.576 38.000 0.015 0.000 1.064 35 I HN 0.369 nan 8.210 nan 0.000 0.414 36 C N 0.405 119.697 119.300 -0.013 0.000 2.425 36 C HA -0.159 4.301 4.460 0.000 0.000 0.277 36 C C 2.773 177.740 174.990 -0.038 0.000 1.280 36 C CA 0.887 59.895 59.018 -0.018 0.000 1.744 36 C CB -0.882 26.852 27.740 -0.011 0.000 1.989 36 C HN 0.479 nan 8.230 nan 0.000 0.491 37 E N 0.559 120.733 120.200 -0.043 0.000 2.110 37 E HA -0.153 4.197 4.350 0.000 0.000 0.193 37 E C 2.358 178.889 176.600 -0.116 0.000 0.988 37 E CA 1.341 57.707 56.400 -0.057 0.000 0.804 37 E CB -0.291 29.383 29.700 -0.042 0.000 0.745 37 E HN 0.529 nan 8.360 nan 0.000 0.458 38 Q N -0.464 119.244 119.800 -0.153 0.000 2.046 38 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 38 Q C 2.161 177.815 176.000 -0.576 0.000 0.975 38 Q CA 0.827 56.426 55.803 -0.339 0.000 0.836 38 Q CB -0.367 28.244 28.738 -0.212 0.000 0.896 38 Q HN 0.270 nan 8.270 nan 0.000 0.428 39 L N 0.758 121.838 121.223 -0.239 0.000 2.042 39 L HA -0.186 4.154 4.340 0.000 0.000 0.210 39 L C 2.445 179.278 176.870 -0.061 0.000 1.076 39 L CA 1.661 56.463 54.840 -0.064 0.000 0.749 39 L CB -0.722 41.358 42.059 0.035 0.000 0.893 39 L HN 0.144 nan 8.230 nan 0.000 0.432 40 R N -1.175 119.285 120.500 -0.066 0.000 2.091 40 R HA -0.223 4.117 4.340 0.000 0.000 0.238 40 R C 2.270 178.571 176.300 0.000 0.000 1.136 40 R CA 1.576 57.670 56.100 -0.010 0.000 0.959 40 R CB -0.331 29.966 30.300 -0.004 0.000 0.856 40 R HN 0.486 nan 8.270 nan 0.000 0.437 41 Q N -0.387 119.358 119.800 -0.092 0.000 2.079 41 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 41 Q C 1.731 177.734 176.000 0.004 0.000 0.974 41 Q CA 1.297 57.064 55.803 -0.060 0.000 0.840 41 Q CB 0.119 28.775 28.738 -0.137 0.000 0.898 41 Q HN 0.492 nan 8.270 nan 0.000 0.430 42 H N -0.584 118.483 119.070 -0.005 0.000 2.353 42 H HA -0.109 4.447 4.556 0.000 0.000 0.300 42 H C 2.239 177.610 175.328 0.072 0.000 1.090 42 H CA 1.518 57.559 56.048 -0.012 0.000 1.327 42 H CB -0.541 29.286 29.762 0.108 0.000 1.383 42 H HN 0.121 nan 8.280 nan 0.000 0.508 43 V N 1.187 121.204 119.914 0.171 0.000 2.343 43 V HA -0.256 3.864 4.120 0.000 0.000 0.247 43 V C 2.783 178.881 176.094 0.006 0.000 1.051 43 V CA 1.628 63.974 62.300 0.078 0.000 1.036 43 V CB -1.108 30.692 31.823 -0.038 0.000 0.654 43 V HN 0.501 nan 8.190 nan 0.000 0.451 44 A N -0.083 122.744 122.820 0.012 0.000 1.877 44 A HA -0.262 4.058 4.320 0.000 0.000 0.216 44 A C 2.032 179.586 177.584 -0.051 0.000 1.186 44 A CA 2.100 54.107 52.037 -0.050 0.000 0.620 44 A CB -0.683 18.432 19.000 0.193 0.000 0.822 44 A HN 0.538 nan 8.150 nan 0.000 0.443 45 D N -0.298 120.141 120.400 0.065 0.000 2.117 45 D HA -0.111 4.529 4.640 0.000 0.000 0.197 45 D C 1.837 178.191 176.300 0.091 0.000 0.987 45 D CA 0.894 54.953 54.000 0.098 0.000 0.829 45 D CB -0.309 40.599 40.800 0.180 0.000 0.961 45 D HN 0.222 nan 8.370 nan 0.000 0.460 46 L N 0.916 122.221 121.223 0.136 0.000 2.046 46 L HA -0.040 4.300 4.340 0.000 0.000 0.208 46 L C 2.553 179.422 176.870 -0.001 0.000 1.077 46 L CA 1.626 56.569 54.840 0.172 0.000 0.747 46 L CB -1.515 40.743 42.059 0.332 0.000 0.896 46 L HN 0.058 nan 8.230 nan 0.000 0.432 47 G N -1.212 107.485 108.800 -0.172 0.000 2.446 47 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 47 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 47 G C 1.714 176.511 174.900 -0.171 0.000 1.168 47 G CA 1.096 45.907 45.100 -0.482 0.000 0.771 47 G HN 0.286 nan 8.290 nan 0.000 0.551 48 V N 0.702 120.566 119.914 -0.084 0.000 2.358 48 V HA -0.081 4.039 4.120 0.000 0.000 0.246 48 V C 2.732 178.828 176.094 0.003 0.000 1.047 48 V CA 1.345 63.641 62.300 -0.007 0.000 1.035 48 V CB -0.389 31.442 31.823 0.014 0.000 0.658 48 V HN 0.347 nan 8.190 nan 0.000 0.452 49 L N -1.153 120.094 121.223 0.040 0.000 2.083 49 L HA -0.230 4.110 4.340 0.000 0.000 0.209 49 L C 2.487 179.406 176.870 0.081 0.000 1.083 49 L CA 2.083 56.969 54.840 0.077 0.000 0.752 49 L CB -0.441 41.717 42.059 0.164 0.000 0.899 49 L HN 0.474 nan 8.230 nan 0.000 0.433 50 Y N 0.702 120.968 120.300 -0.056 0.000 2.114 50 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 50 Y C 2.335 178.192 175.900 -0.071 0.000 1.165 50 Y CA 2.058 60.116 58.100 -0.069 0.000 1.148 50 Y CB -0.251 38.071 38.460 -0.230 0.000 0.972 50 Y HN 0.103 nan 8.280 nan 0.000 0.504 51 I N -0.251 120.229 120.570 -0.150 0.000 2.500 51 I HA -0.223 3.947 4.170 0.000 0.000 0.252 51 I C 2.489 178.444 176.117 -0.270 0.000 1.142 51 I CA 1.166 62.294 61.300 -0.288 0.000 1.451 51 I CB -0.359 37.556 38.000 -0.142 0.000 1.093 51 I HN 0.144 nan 8.210 nan 0.000 0.430 52 K N 1.361 121.639 120.400 -0.205 0.000 2.057 52 K HA -0.157 4.163 4.320 0.000 0.000 0.207 52 K C 2.132 178.467 176.600 -0.441 0.000 1.049 52 K CA 1.329 57.430 56.287 -0.311 0.000 0.931 52 K CB -0.026 32.355 32.500 -0.199 0.000 0.714 52 K HN 0.244 nan 8.250 nan 0.000 0.440 53 L N -0.172 120.919 121.223 -0.219 0.000 2.131 53 L HA -0.190 4.151 4.340 0.000 0.000 0.210 53 L C 2.153 178.861 176.870 -0.270 0.000 1.092 53 L CA 1.249 56.029 54.840 -0.099 0.000 0.759 53 L CB -0.441 41.659 42.059 0.068 0.000 0.903 53 L HN 0.295 nan 8.230 nan 0.000 0.435 54 H N -0.957 117.720 119.070 -0.656 0.000 2.389 54 H HA -0.135 4.421 4.556 0.000 0.000 0.299 54 H C 2.223 176.906 175.328 -1.074 0.000 1.081 54 H CA 1.372 56.739 56.048 -1.137 0.000 1.345 54 H CB -0.095 28.671 29.762 -1.661 0.000 1.393 54 H HN 0.232 nan 8.280 nan 0.000 0.520 55 N N 0.239 118.616 118.700 -0.537 0.000 2.036 55 N HA -0.213 4.527 4.740 0.000 0.000 0.195 55 N C 1.402 176.881 175.510 -0.052 0.000 1.037 55 N CA 1.645 54.580 53.050 -0.192 0.000 0.855 55 N CB -0.315 38.023 38.487 -0.249 0.000 1.033 55 N HN 0.301 nan 8.380 nan 0.000 0.423 56 Y N 0.395 120.700 120.300 0.008 0.000 2.181 56 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 56 Y C 2.595 178.517 175.900 0.038 0.000 1.146 56 Y CA 1.291 59.422 58.100 0.051 0.000 1.164 56 Y CB -1.429 37.034 38.460 0.006 0.000 0.982 56 Y HN 0.385 nan 8.280 nan 0.000 0.515 57 H N -0.979 118.058 119.070 -0.055 0.000 2.353 57 H HA -0.232 4.324 4.556 0.000 0.000 0.298 57 H C 1.520 176.935 175.328 0.146 0.000 1.103 57 H CA 2.499 58.457 56.048 -0.149 0.000 1.293 57 H CB -0.298 29.193 29.762 -0.451 0.000 1.372 57 H HN 0.227 nan 8.280 nan 0.000 0.501 58 W N -0.545 120.773 121.300 0.030 0.000 2.576 58 W HA 0.082 4.742 4.660 -0.000 0.000 0.275 58 W C 1.478 177.921 176.519 -0.127 0.000 1.241 58 W CA 0.915 58.180 57.345 -0.132 0.000 1.328 58 W CB -0.705 28.494 29.460 -0.436 0.000 1.092 58 W HN 0.493 nan 8.180 nan 0.000 0.586 59 H N -0.405 118.947 119.070 0.469 0.000 2.586 59 H HA 0.161 4.717 4.556 0.000 0.000 0.273 59 H C 1.056 176.612 175.328 0.380 0.000 0.997 59 H CA -0.240 56.032 56.048 0.372 0.000 1.177 59 H CB 0.149 30.100 29.762 0.315 0.000 1.471 59 H HN -0.091 nan 8.280 nan 0.000 0.538 60 I N -0.669 120.178 120.570 0.461 0.000 3.004 60 I HA 0.220 4.390 4.170 0.000 0.000 0.287 60 I C -0.430 175.968 176.117 0.467 0.000 1.144 60 I CA -0.829 60.680 61.300 0.348 0.000 1.353 60 I CB 0.416 38.545 38.000 0.216 0.000 1.417 60 I HN 0.012 nan 8.210 nan 0.000 0.602 61 Y N 1.090 121.534 120.300 0.240 0.000 2.581 61 Y HA 0.891 5.441 4.550 0.000 0.000 0.337 61 Y C -0.440 175.539 175.900 0.132 0.000 1.108 61 Y CA -0.641 57.547 58.100 0.147 0.000 1.033 61 Y CB 1.220 39.701 38.460 0.035 0.000 1.318 61 Y HN 1.154 nan 8.280 nan 0.000 0.459 62 G N 1.627 110.557 108.800 0.217 0.000 2.347 62 G HA2 0.067 4.027 3.960 0.000 0.000 0.321 62 G HA3 0.067 4.027 3.960 0.000 0.000 0.321 62 G C -0.658 174.318 174.900 0.127 0.000 1.412 62 G CA -0.438 44.725 45.100 0.106 0.000 0.990 62 G HN 0.853 nan 8.290 nan 0.000 0.637 63 I N 0.336 120.953 120.570 0.079 0.000 2.315 63 I HA -0.082 4.088 4.170 0.000 0.000 0.251 63 I C 2.094 178.255 176.117 0.073 0.000 1.125 63 I CA 1.867 63.207 61.300 0.068 0.000 1.392 63 I CB -0.502 37.521 38.000 0.038 0.000 1.065 63 I HN 0.681 nan 8.210 nan 0.000 0.424 64 E N -0.526 119.705 120.200 0.052 0.000 2.476 64 E HA -0.087 4.263 4.350 0.000 0.000 0.191 64 E C 1.479 178.097 176.600 0.030 0.000 1.064 64 E CA -0.167 56.246 56.400 0.021 0.000 0.866 64 E CB -0.567 29.118 29.700 -0.025 0.000 0.952 64 E HN 0.333 nan 8.360 nan 0.000 0.492 65 F N 2.351 122.287 119.950 -0.024 0.000 2.039 65 F HA -0.411 4.116 4.527 0.000 0.000 0.296 65 F C 2.124 177.921 175.800 -0.005 0.000 1.119 65 F CA 2.231 60.221 58.000 -0.017 0.000 1.211 65 F CB -0.101 38.887 39.000 -0.021 0.000 0.956 65 F HN -0.040 nan 8.300 nan 0.000 0.496 66 K N -0.552 119.789 120.400 -0.098 0.000 2.044 66 K HA -0.294 4.026 4.320 0.000 0.000 0.210 66 K C 2.052 178.549 176.600 -0.173 0.000 1.049 66 K CA 2.069 58.258 56.287 -0.163 0.000 0.927 66 K CB -0.213 32.303 32.500 0.027 0.000 0.713 66 K HN 0.349 nan 8.250 nan 0.000 0.443 67 Q N 0.046 119.771 119.800 -0.124 0.000 2.046 67 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 67 Q C 2.079 177.972 176.000 -0.178 0.000 0.975 67 Q CA 1.512 57.240 55.803 -0.124 0.000 0.836 67 Q CB -0.174 28.509 28.738 -0.092 0.000 0.896 67 Q HN 0.140 nan 8.270 nan 0.000 0.428 68 V N -0.049 119.745 119.914 -0.201 0.000 2.453 68 V HA -0.246 3.874 4.120 0.000 0.000 0.247 68 V C 2.089 178.029 176.094 -0.256 0.000 1.048 68 V CA 1.942 64.113 62.300 -0.215 0.000 1.049 68 V CB -0.647 31.074 31.823 -0.171 0.000 0.672 68 V HN 0.438 nan 8.190 nan 0.000 0.457 69 H N 0.968 119.730 119.070 -0.514 0.000 2.319 69 H HA -0.196 4.360 4.556 0.000 0.000 0.299 69 H C 2.278 177.461 175.328 -0.243 0.000 1.092 69 H CA 2.430 58.138 56.048 -0.566 0.000 1.302 69 H CB 0.023 29.168 29.762 -1.029 0.000 1.373 69 H HN 0.520 nan 8.280 nan 0.000 0.497 70 E N -0.590 119.482 120.200 -0.213 0.000 2.107 70 E HA -0.106 4.244 4.350 0.000 0.000 0.191 70 E C 2.173 178.578 176.600 -0.324 0.000 0.982 70 E CA 0.837 57.103 56.400 -0.224 0.000 0.809 70 E CB -0.082 29.536 29.700 -0.136 0.000 0.756 70 E HN 0.346 nan 8.360 nan 0.000 0.459 71 L N 0.844 121.861 121.223 -0.344 0.000 2.017 71 L HA -0.187 4.153 4.340 0.000 0.000 0.208 71 L C 1.944 178.402 176.870 -0.686 0.000 1.073 71 L CA 1.478 56.011 54.840 -0.511 0.000 0.745 71 L CB -0.382 41.393 42.059 -0.473 0.000 0.894 71 L HN 0.119 nan 8.230 nan 0.000 0.432 72 L N 0.003 120.955 121.223 -0.451 0.000 2.079 72 L HA -0.232 4.108 4.340 0.000 0.000 0.210 72 L C 2.632 179.182 176.870 -0.534 0.000 1.081 72 L CA 2.030 56.693 54.840 -0.294 0.000 0.752 72 L CB -1.393 40.612 42.059 -0.090 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 E N -0.366 119.362 120.200 -0.787 0.000 2.072 73 E HA -0.216 4.134 4.350 0.000 0.000 0.191 73 E C 1.948 177.955 176.600 -0.989 0.000 0.985 73 E CA 1.092 56.597 56.400 -1.492 0.000 0.801 73 E CB 0.054 29.144 29.700 -1.015 0.000 0.750 73 E HN 0.532 nan 8.360 nan 0.000 0.452 74 E N -0.516 119.350 120.200 -0.557 0.000 2.085 74 E HA -0.217 4.133 4.350 0.000 0.000 0.194 74 E C 1.971 178.496 176.600 -0.125 0.000 0.994 74 E CA 1.328 57.540 56.400 -0.314 0.000 0.801 74 E CB -0.167 29.363 29.700 -0.285 0.000 0.743 74 E HN 0.375 nan 8.360 nan 0.000 0.453 75 Y N -0.084 120.119 120.300 -0.162 0.000 2.114 75 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 75 Y C 2.389 178.337 175.900 0.080 0.000 1.143 75 Y CA 1.256 59.374 58.100 0.030 0.000 1.135 75 Y CB -1.311 37.244 38.460 0.159 0.000 0.980 75 Y HN 0.308 nan 8.280 nan 0.000 0.499 76 Y N -1.724 118.647 120.300 0.119 0.000 2.421 76 Y HA 0.038 4.588 4.550 0.000 0.000 0.292 76 Y C 2.101 178.131 175.900 0.217 0.000 1.136 76 Y CA 0.178 58.336 58.100 0.097 0.000 1.255 76 Y CB -1.570 36.722 38.460 -0.281 0.000 0.991 76 Y HN -0.113 nan 8.280 nan 0.000 0.552 77 V N 0.031 120.086 119.914 0.236 0.000 2.379 77 V HA -0.242 3.878 4.120 0.000 0.000 0.245 77 V C 2.745 178.943 176.094 0.172 0.000 1.044 77 V CA 2.038 64.472 62.300 0.223 0.000 1.036 77 V CB -0.794 31.048 31.823 0.032 0.000 0.664 77 V HN 0.598 nan 8.190 nan 0.000 0.453 78 S N -0.452 115.329 115.700 0.134 0.000 2.368 78 S HA -0.161 4.309 4.470 0.000 0.000 0.225 78 S C 2.010 176.680 174.600 0.117 0.000 1.030 78 S CA 1.865 60.126 58.200 0.101 0.000 0.999 78 S CB -0.160 63.095 63.200 0.092 0.000 0.844 78 S HN 0.299 nan 8.310 nan 0.000 0.459 79 V N 0.937 120.967 119.914 0.192 0.000 2.343 79 V HA -0.120 4.000 4.120 0.000 0.000 0.247 79 V C 2.752 178.959 176.094 0.188 0.000 1.051 79 V CA 2.299 64.722 62.300 0.206 0.000 1.036 79 V CB -1.153 30.851 31.823 0.302 0.000 0.654 79 V HN 0.595 nan 8.190 nan 0.000 0.451 80 T N -1.227 113.430 114.554 0.172 0.000 2.962 80 T HA -0.174 4.176 4.350 0.000 0.000 0.270 80 T C 1.832 176.613 174.700 0.135 0.000 1.088 80 T CA 1.594 63.696 62.100 0.003 0.000 1.127 80 T CB -0.076 68.660 68.868 -0.220 0.000 0.883 80 T HN 0.662 nan 8.240 nan 0.000 0.493 81 E N 0.077 120.348 120.200 0.118 0.000 2.046 81 E HA -0.043 4.307 4.350 0.000 0.000 0.190 81 E C 2.369 179.014 176.600 0.076 0.000 0.982 81 E CA 0.930 57.380 56.400 0.084 0.000 0.800 81 E CB -0.237 29.495 29.700 0.054 0.000 0.756 81 E HN 0.509 nan 8.360 nan 0.000 0.449 82 A N 0.742 123.606 122.820 0.073 0.000 1.933 82 A HA -0.178 4.142 4.320 0.000 0.000 0.218 82 A C 1.993 179.644 177.584 0.113 0.000 1.175 82 A CA 1.269 53.329 52.037 0.038 0.000 0.628 82 A CB -0.923 18.076 19.000 -0.002 0.000 0.814 82 A HN 0.520 nan 8.150 nan 0.000 0.444 83 F N 1.183 121.134 119.950 0.002 0.000 2.065 83 F HA -0.257 4.270 4.527 0.000 0.000 0.298 83 F C 1.820 177.614 175.800 -0.010 0.000 1.112 83 F CA 2.423 60.416 58.000 -0.011 0.000 1.212 83 F CB -0.485 38.468 39.000 -0.078 0.000 0.975 83 F HN 0.339 nan 8.300 nan 0.000 0.476 84 D N -0.788 119.643 120.400 0.052 0.000 2.117 84 D HA -0.154 4.486 4.640 0.000 0.000 0.198 84 D C 2.414 178.666 176.300 -0.080 0.000 0.982 84 D CA 2.074 56.034 54.000 -0.068 0.000 0.828 84 D CB -0.284 40.546 40.800 0.050 0.000 0.967 84 D HN 0.460 nan 8.370 nan 0.000 0.464 85 T N -1.549 112.984 114.554 -0.035 0.000 2.821 85 T HA -0.077 4.273 4.350 0.000 0.000 0.267 85 T C 2.232 176.904 174.700 -0.046 0.000 1.046 85 T CA 0.730 62.806 62.100 -0.039 0.000 1.139 85 T CB -0.530 68.317 68.868 -0.034 0.000 0.871 85 T HN 0.160 nan 8.240 nan 0.000 0.454 86 I N 1.672 122.217 120.570 -0.040 0.000 2.252 86 I HA -0.037 4.133 4.170 0.000 0.000 0.245 86 I C 3.217 179.306 176.117 -0.048 0.000 1.102 86 I CA 1.056 62.352 61.300 -0.007 0.000 1.385 86 I CB -0.580 37.467 38.000 0.079 0.000 1.064 86 I HN 0.365 nan 8.210 nan 0.000 0.414 87 A N 0.304 123.038 122.820 -0.144 0.000 1.908 87 A HA -0.255 4.065 4.320 0.000 0.000 0.218 87 A C 2.191 179.715 177.584 -0.101 0.000 1.181 87 A CA 1.823 53.755 52.037 -0.175 0.000 0.627 87 A CB -0.568 18.221 19.000 -0.353 0.000 0.818 87 A HN 0.417 nan 8.150 nan 0.000 0.445 88 E N -1.207 118.941 120.200 -0.087 0.000 2.150 88 E HA -0.169 4.181 4.350 0.000 0.000 0.193 88 E C 2.242 178.821 176.600 -0.034 0.000 0.985 88 E CA 0.900 57.268 56.400 -0.053 0.000 0.814 88 E CB -0.010 29.664 29.700 -0.044 0.000 0.752 88 E HN 0.428 nan 8.360 nan 0.000 0.466 89 R N 0.696 121.179 120.500 -0.029 0.000 2.092 89 R HA -0.104 4.236 4.340 0.000 0.000 0.231 89 R C 2.014 178.308 176.300 -0.010 0.000 1.119 89 R CA 0.858 56.950 56.100 -0.014 0.000 0.970 89 R CB -0.717 29.581 30.300 -0.004 0.000 0.864 89 R HN 0.171 nan 8.270 nan 0.000 0.440 90 L N 0.281 121.496 121.223 -0.013 0.000 2.046 90 L HA -0.061 4.279 4.340 0.000 0.000 0.208 90 L C 1.969 178.830 176.870 -0.015 0.000 1.077 90 L CA 1.713 56.546 54.840 -0.011 0.000 0.747 90 L CB -0.553 41.496 42.059 -0.016 0.000 0.896 90 L HN 0.271 nan 8.230 nan 0.000 0.432 91 L N -1.260 119.950 121.223 -0.022 0.000 2.046 91 L HA -0.252 4.088 4.340 0.000 0.000 0.208 91 L C 2.576 179.438 176.870 -0.013 0.000 1.077 91 L CA 1.361 56.190 54.840 -0.018 0.000 0.747 91 L CB -0.630 41.415 42.059 -0.023 0.000 0.896 91 L HN 0.366 nan 8.230 nan 0.000 0.432 92 Q N -0.023 119.769 119.800 -0.013 0.000 2.170 92 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 92 Q C 2.082 178.077 176.000 -0.007 0.000 0.976 92 Q CA 1.128 56.925 55.803 -0.010 0.000 0.858 92 Q CB -0.121 28.611 28.738 -0.010 0.000 0.907 92 Q HN 0.521 nan 8.270 nan 0.000 0.433 93 L N -0.433 120.786 121.223 -0.006 0.000 2.650 93 L HA 0.050 4.390 4.340 0.000 0.000 0.235 93 L C 1.062 177.929 176.870 -0.005 0.000 1.149 93 L CA 0.477 55.315 54.840 -0.004 0.000 0.887 93 L CB -0.288 41.770 42.059 -0.002 0.000 1.021 93 L HN 0.487 nan 8.230 nan 0.000 0.441 94 G N -0.524 108.272 108.800 -0.006 0.000 2.176 94 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 94 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 94 G C 0.309 175.205 174.900 -0.006 0.000 0.979 94 G CA 0.064 45.161 45.100 -0.006 0.000 0.641 94 G HN 0.518 nan 8.290 nan 0.000 0.530 95 A N -0.575 122.240 122.820 -0.007 0.000 2.261 95 A HA 0.851 5.172 4.320 0.000 0.000 0.323 95 A C 0.224 177.803 177.584 -0.009 0.000 1.107 95 A CA -0.301 51.731 52.037 -0.007 0.000 0.883 95 A CB 0.732 19.728 19.000 -0.007 0.000 1.251 95 A HN 0.418 nan 8.150 nan 0.000 0.502 96 Q N -0.268 119.527 119.800 -0.008 0.000 2.274 96 Q HA 0.580 4.920 4.340 0.000 0.000 0.260 96 Q C -0.474 175.522 176.000 -0.007 0.000 0.974 96 Q CA -0.754 55.044 55.803 -0.009 0.000 0.876 96 Q CB 2.087 30.820 28.738 -0.008 0.000 1.297 96 Q HN 0.824 nan 8.270 nan 0.000 0.446 97 A N 3.238 126.052 122.820 -0.010 0.000 2.327 97 A HA 0.515 4.835 4.320 0.000 0.000 0.283 97 A C -2.102 175.497 177.584 0.026 0.000 1.127 97 A CA -1.344 50.691 52.037 -0.003 0.000 0.810 97 A CB -0.097 18.879 19.000 -0.040 0.000 1.066 97 A HN 0.459 nan 8.150 nan 0.000 0.492 98 P HA 0.285 nan 4.420 nan 0.000 0.267 98 P C -0.455 176.888 177.300 0.071 0.000 1.205 98 P CA 0.284 63.431 63.100 0.078 0.000 0.765 98 P CB 1.144 32.965 31.700 0.201 0.000 0.828 99 A N 2.308 125.063 122.820 -0.108 0.000 3.308 99 A HA 0.529 4.849 4.320 0.000 0.000 0.275 99 A C -0.043 177.399 177.584 -0.237 0.000 0.950 99 A CA -0.257 51.723 52.037 -0.095 0.000 0.987 99 A CB -0.139 18.865 19.000 0.007 0.000 1.146 99 A HN 0.610 nan 8.150 nan 0.000 0.488 100 S N -1.025 114.314 115.700 -0.602 0.000 2.558 100 S HA 0.462 4.932 4.470 0.000 0.000 0.277 100 S C 0.566 174.801 174.600 -0.607 0.000 1.143 100 S CA -0.549 57.406 58.200 -0.409 0.000 0.865 100 S CB 0.554 63.617 63.200 -0.229 0.000 1.102 100 S HN 0.188 nan 8.310 nan 0.000 0.454 101 M N 1.725 121.190 119.600 -0.225 0.000 2.213 101 M HA -0.040 4.440 4.480 0.000 0.000 0.263 101 M C 2.502 178.775 176.300 -0.045 0.000 1.062 101 M CA 1.993 57.270 55.300 -0.039 0.000 1.105 101 M CB -0.831 31.798 32.600 0.049 0.000 1.385 101 M HN 0.942 nan 8.290 nan 0.000 0.417 102 A N 0.817 123.589 122.820 -0.080 0.000 1.883 102 A HA -0.210 4.110 4.320 0.000 0.000 0.217 102 A C 1.933 179.490 177.584 -0.045 0.000 1.186 102 A CA 1.981 53.992 52.037 -0.045 0.000 0.624 102 A CB -0.737 18.235 19.000 -0.048 0.000 0.822 102 A HN 0.556 nan 8.150 nan 0.000 0.444 103 E N -1.298 118.828 120.200 -0.123 0.000 2.077 103 E HA -0.196 4.154 4.350 0.000 0.000 0.193 103 E C 1.926 178.558 176.600 0.054 0.000 0.989 103 E CA 1.425 57.780 56.400 -0.076 0.000 0.800 103 E CB -0.361 29.248 29.700 -0.151 0.000 0.746 103 E HN 0.754 nan 8.360 nan 0.000 0.452 104 Y N 0.858 121.192 120.300 0.057 0.000 2.145 104 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 104 Y C 2.212 178.142 175.900 0.049 0.000 1.145 104 Y CA 0.666 58.807 58.100 0.070 0.000 1.148 104 Y CB -0.801 37.713 38.460 0.090 0.000 0.981 104 Y HN 0.025 nan 8.280 nan 0.000 0.507 105 L N -0.877 120.459 121.223 0.189 0.000 2.191 105 L HA -0.197 4.143 4.340 0.000 0.000 0.212 105 L C 2.508 179.426 176.870 0.079 0.000 1.103 105 L CA 1.057 55.962 54.840 0.109 0.000 0.769 105 L CB -0.674 41.428 42.059 0.071 0.000 0.908 105 L HN 0.202 nan 8.230 nan 0.000 0.438 106 A N -0.436 122.429 122.820 0.075 0.000 1.970 106 A HA -0.005 4.315 4.320 0.000 0.000 0.216 106 A C 2.122 179.744 177.584 0.063 0.000 1.170 106 A CA 0.951 53.020 52.037 0.053 0.000 0.645 106 A CB -0.194 18.827 19.000 0.036 0.000 0.816 106 A HN 0.378 nan 8.150 nan 0.000 0.447 107 L N -1.185 120.095 121.223 0.096 0.000 2.408 107 L HA 0.123 4.463 4.340 0.000 0.000 0.215 107 L C 1.366 178.292 176.870 0.093 0.000 1.081 107 L CA 0.108 55.003 54.840 0.092 0.000 0.840 107 L CB -0.055 42.075 42.059 0.118 0.000 1.002 107 L HN 0.287 nan 8.230 nan 0.000 0.468 108 S N 0.270 116.033 115.700 0.105 0.000 2.549 108 S HA 0.190 4.660 4.470 0.000 0.000 0.286 108 S C 1.100 175.726 174.600 0.044 0.000 1.314 108 S CA 0.071 58.321 58.200 0.083 0.000 1.062 108 S CB 1.254 64.499 63.200 0.074 0.000 0.865 108 S HN 0.317 nan 8.310 nan 0.000 0.498 109 G N 4.033 112.857 108.800 0.039 0.000 3.233 109 G HA2 0.286 4.246 3.960 0.000 0.000 0.234 109 G HA3 0.286 4.246 3.960 0.000 0.000 0.234 109 G C 0.103 174.805 174.900 -0.331 0.000 1.137 109 G CA -0.254 44.813 45.100 -0.055 0.000 0.763 109 G HN 0.674 nan 8.290 nan 0.000 0.549 110 I N 1.753 122.185 120.570 -0.230 0.000 2.354 110 I HA 0.468 4.638 4.170 0.000 0.000 0.292 110 I C 0.447 176.492 176.117 -0.120 0.000 0.989 110 I CA -0.931 60.219 61.300 -0.250 0.000 1.188 110 I CB 1.929 39.840 38.000 -0.147 0.000 1.342 110 I HN 0.023 nan 8.210 nan 0.000 0.457 111 A N 6.430 129.182 122.820 -0.112 0.000 2.388 111 A HA 0.311 4.631 4.320 0.000 0.000 0.257 111 A C 0.135 177.698 177.584 -0.035 0.000 1.095 111 A CA -0.388 51.616 52.037 -0.056 0.000 0.791 111 A CB 0.228 19.200 19.000 -0.046 0.000 1.029 111 A HN 0.742 nan 8.150 nan 0.000 0.489 112 E N 0.629 120.817 120.200 -0.021 0.000 2.373 112 E HA 0.183 4.533 4.350 0.000 0.000 0.263 112 E C -0.552 176.036 176.600 -0.020 0.000 1.073 112 E CA -0.368 56.017 56.400 -0.025 0.000 0.894 112 E CB 0.745 30.438 29.700 -0.010 0.000 1.008 112 E HN 0.633 nan 8.360 nan 0.000 0.420 113 E N 1.108 121.278 120.200 -0.050 0.000 2.180 113 E HA 0.010 4.360 4.350 0.000 0.000 0.283 113 E C 0.412 177.012 176.600 0.001 0.000 1.061 113 E CA 0.033 56.417 56.400 -0.026 0.000 0.861 113 E CB 0.667 30.281 29.700 -0.144 0.000 1.056 113 E HN 0.529 nan 8.360 nan 0.000 0.407 114 T N 0.560 115.128 114.554 0.023 0.000 3.051 114 T HA 0.014 4.364 4.350 0.000 0.000 0.255 114 T C 0.541 175.254 174.700 0.022 0.000 1.085 114 T CA 0.147 62.260 62.100 0.021 0.000 1.109 114 T CB -0.245 68.634 68.868 0.018 0.000 0.921 114 T HN 0.537 nan 8.240 nan 0.000 0.488 115 E N 1.047 121.272 120.200 0.041 0.000 2.319 115 E HA 0.592 4.942 4.350 0.000 0.000 0.268 115 E C -0.987 175.629 176.600 0.026 0.000 1.050 115 E CA -1.015 55.406 56.400 0.035 0.000 0.878 115 E CB 1.048 30.785 29.700 0.060 0.000 1.066 115 E HN -0.022 nan 8.360 nan 0.000 0.406 116 K N 0.473 120.842 120.400 -0.051 0.000 2.306 116 K HA 0.240 4.560 4.320 0.000 0.000 0.236 116 K C -1.262 175.334 176.600 -0.007 0.000 1.013 116 K CA -0.789 55.370 56.287 -0.213 0.000 0.857 116 K CB 1.294 33.494 32.500 -0.500 0.000 1.214 116 K HN 0.740 nan 8.250 nan 0.000 0.449 117 E N 1.020 121.281 120.200 0.102 0.000 5.041 117 E HA -0.225 4.125 4.350 0.000 0.000 0.185 117 E C -1.503 175.294 176.600 0.329 0.000 1.775 117 E CA 0.168 56.713 56.400 0.242 0.000 1.128 117 E CB -0.488 29.265 29.700 0.088 0.000 1.025 117 E HN 0.517 nan 8.360 nan 0.000 0.332 118 I N 3.337 124.152 120.570 0.409 0.000 2.769 118 I HA 0.377 4.547 4.170 0.000 0.000 0.298 118 I C 0.186 176.288 176.117 -0.025 0.000 1.128 118 I CA -0.666 60.779 61.300 0.242 0.000 1.031 118 I CB 2.105 40.236 38.000 0.218 0.000 1.235 118 I HN 0.355 nan 8.210 nan 0.000 0.423 119 T N 6.098 120.549 114.554 -0.172 0.000 2.900 119 T HA 0.232 4.582 4.350 0.000 0.000 0.307 119 T C 1.471 176.000 174.700 -0.284 0.000 1.065 119 T CA 0.146 61.993 62.100 -0.421 0.000 1.105 119 T CB 0.734 69.467 68.868 -0.226 0.000 0.979 119 T HN 0.432 nan 8.240 nan 0.000 0.544 120 I N 2.427 122.822 120.570 -0.291 0.000 2.202 120 I HA -0.174 3.996 4.170 0.000 0.000 0.242 120 I C 2.553 178.567 176.117 -0.172 0.000 1.091 120 I CA 1.265 62.453 61.300 -0.186 0.000 1.368 120 I CB -0.412 37.504 38.000 -0.140 0.000 1.058 120 I HN 0.602 nan 8.210 nan 0.000 0.410 121 V N -2.806 117.016 119.914 -0.153 0.000 2.407 121 V HA -0.205 3.915 4.120 0.000 0.000 0.248 121 V C 2.352 178.358 176.094 -0.146 0.000 1.055 121 V CA 2.014 64.236 62.300 -0.130 0.000 1.049 121 V CB -0.830 30.935 31.823 -0.097 0.000 0.662 121 V HN 0.262 nan 8.190 nan 0.000 0.455 122 S N 0.716 116.326 115.700 -0.150 0.000 2.368 122 S HA -0.018 4.452 4.470 0.000 0.000 0.225 122 S C 2.269 176.719 174.600 -0.250 0.000 1.030 122 S CA 1.642 59.753 58.200 -0.149 0.000 0.999 122 S CB -0.581 62.558 63.200 -0.101 0.000 0.844 122 S HN 0.918 nan 8.310 nan 0.000 0.459 123 A N 1.396 124.013 122.820 -0.339 0.000 1.877 123 A HA -0.003 4.317 4.320 0.000 0.000 0.216 123 A C 2.094 179.327 177.584 -0.585 0.000 1.186 123 A CA 1.169 52.792 52.037 -0.690 0.000 0.620 123 A CB -0.762 17.893 19.000 -0.576 0.000 0.822 123 A HN 0.469 nan 8.150 nan 0.000 0.443 124 L N -0.776 120.249 121.223 -0.330 0.000 2.046 124 L HA -0.198 4.142 4.340 0.000 0.000 0.208 124 L C 3.091 179.831 176.870 -0.217 0.000 1.077 124 L CA 1.058 55.759 54.840 -0.231 0.000 0.747 124 L CB -0.647 41.325 42.059 -0.144 0.000 0.896 124 L HN 0.449 nan 8.230 nan 0.000 0.432 125 A N 0.279 122.985 122.820 -0.191 0.000 1.933 125 A HA -0.204 4.116 4.320 0.000 0.000 0.218 125 A C 2.395 179.887 177.584 -0.153 0.000 1.175 125 A CA 1.497 53.450 52.037 -0.140 0.000 0.628 125 A CB -0.431 18.505 19.000 -0.107 0.000 0.814 125 A HN 0.344 nan 8.150 nan 0.000 0.444 126 R N -0.482 119.892 120.500 -0.210 0.000 2.073 126 R HA -0.080 4.260 4.340 0.000 0.000 0.229 126 R C 2.192 178.386 176.300 -0.176 0.000 1.120 126 R CA 1.487 57.490 56.100 -0.162 0.000 0.967 126 R CB -0.671 29.541 30.300 -0.147 0.000 0.862 126 R HN 0.591 nan 8.270 nan 0.000 0.436 127 V N -0.072 119.664 119.914 -0.297 0.000 2.515 127 V HA -0.175 3.945 4.120 0.000 0.000 0.250 127 V C 2.184 177.925 176.094 -0.589 0.000 1.058 127 V CA 1.749 63.773 62.300 -0.459 0.000 1.064 127 V CB -0.478 31.002 31.823 -0.572 0.000 0.675 127 V HN 0.189 nan 8.190 nan 0.000 0.461 128 K N 0.431 120.624 120.400 -0.344 0.000 2.057 128 K HA -0.223 4.097 4.320 0.000 0.000 0.207 128 K C 2.546 179.124 176.600 -0.036 0.000 1.049 128 K CA 1.856 58.049 56.287 -0.156 0.000 0.931 128 K CB -0.297 32.160 32.500 -0.072 0.000 0.714 128 K HN 0.497 nan 8.250 nan 0.000 0.440 129 R N 0.382 120.852 120.500 -0.050 0.000 2.081 129 R HA -0.139 4.201 4.340 0.000 0.000 0.235 129 R C 1.571 177.917 176.300 0.077 0.000 1.131 129 R CA 2.067 58.178 56.100 0.018 0.000 0.960 129 R CB -0.087 30.209 30.300 -0.006 0.000 0.856 129 R HN 0.283 nan 8.270 nan 0.000 0.436 130 D N -0.390 120.028 120.400 0.030 0.000 2.144 130 D HA -0.144 4.496 4.640 0.000 0.000 0.200 130 D C 1.687 178.174 176.300 0.311 0.000 0.978 130 D CA 0.904 54.977 54.000 0.123 0.000 0.833 130 D CB -0.135 40.693 40.800 0.047 0.000 0.961 130 D HN 0.150 nan 8.370 nan 0.000 0.470 131 F N 1.650 121.633 119.950 0.055 0.000 2.134 131 F HA -0.055 4.472 4.527 0.000 0.000 0.299 131 F C 2.322 178.163 175.800 0.068 0.000 1.097 131 F CA 0.669 58.691 58.000 0.037 0.000 1.264 131 F CB -0.823 38.148 39.000 -0.049 0.000 1.001 131 F HN 0.052 nan 8.300 nan 0.000 0.479 132 E N -1.191 119.170 120.200 0.268 0.000 2.072 132 E HA -0.267 4.083 4.350 0.000 0.000 0.191 132 E C 2.061 178.750 176.600 0.148 0.000 0.985 132 E CA 1.371 57.873 56.400 0.170 0.000 0.801 132 E CB -0.556 29.224 29.700 0.132 0.000 0.750 132 E HN 0.499 nan 8.360 nan 0.000 0.452 133 Y N 1.495 121.837 120.300 0.069 0.000 2.145 133 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 133 Y C 1.925 177.826 175.900 0.001 0.000 1.145 133 Y CA 1.392 59.512 58.100 0.033 0.000 1.148 133 Y CB -0.215 38.261 38.460 0.028 0.000 0.981 133 Y HN -0.059 nan 8.280 nan 0.000 0.507 134 L N -0.692 120.558 121.223 0.044 0.000 2.083 134 L HA -0.236 4.104 4.340 0.000 0.000 0.209 134 L C 2.854 179.628 176.870 -0.161 0.000 1.083 134 L CA 1.633 56.363 54.840 -0.183 0.000 0.752 134 L CB -0.802 41.313 42.059 0.093 0.000 0.899 134 L HN 0.293 nan 8.230 nan 0.000 0.433 135 S N -0.599 115.127 115.700 0.043 0.000 2.356 135 S HA -0.211 4.259 4.470 0.000 0.000 0.223 135 S C 2.127 176.731 174.600 0.007 0.000 1.032 135 S CA 2.108 60.361 58.200 0.088 0.000 1.005 135 S CB -0.277 62.967 63.200 0.073 0.000 0.867 135 S HN 0.662 nan 8.310 nan 0.000 0.449 136 T N 0.039 114.550 114.554 -0.072 0.000 2.821 136 T HA 0.010 4.360 4.350 0.000 0.000 0.267 136 T C 2.026 176.644 174.700 -0.137 0.000 1.046 136 T CA 0.608 62.656 62.100 -0.086 0.000 1.139 136 T CB -0.394 68.420 68.868 -0.089 0.000 0.871 136 T HN 0.227 nan 8.240 nan 0.000 0.454 137 R N 0.138 120.458 120.500 -0.299 0.000 2.073 137 R HA 0.046 4.386 4.340 0.000 0.000 0.234 137 R C 2.201 178.436 176.300 -0.108 0.000 1.134 137 R CA 1.188 57.115 56.100 -0.289 0.000 0.952 137 R CB -0.910 29.068 30.300 -0.537 0.000 0.850 137 R HN 0.447 nan 8.270 nan 0.000 0.433 138 F N 1.040 120.900 119.950 -0.150 0.000 2.171 138 F HA -0.112 4.415 4.527 0.000 0.000 0.300 138 F C 2.652 178.405 175.800 -0.078 0.000 1.090 138 F CA 1.020 58.892 58.000 -0.214 0.000 1.293 138 F CB -0.687 38.142 39.000 -0.284 0.000 1.013 138 F HN -0.052 nan 8.300 nan 0.000 0.486 139 S N -0.415 115.354 115.700 0.115 0.000 2.383 139 S HA -0.237 4.233 4.470 0.000 0.000 0.229 139 S C 1.951 176.583 174.600 0.053 0.000 1.030 139 S CA 1.264 59.501 58.200 0.062 0.000 1.002 139 S CB -0.384 62.833 63.200 0.029 0.000 0.829 139 S HN 0.490 nan 8.310 nan 0.000 0.467 140 Q N 0.258 120.087 119.800 0.048 0.000 2.084 140 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 140 Q C 2.285 178.325 176.000 0.067 0.000 0.978 140 Q CA 1.665 57.492 55.803 0.039 0.000 0.844 140 Q CB -0.533 28.215 28.738 0.017 0.000 0.898 140 Q HN 0.464 nan 8.270 nan 0.000 0.426 141 T N 1.247 115.880 114.554 0.132 0.000 2.777 141 T HA -0.202 4.148 4.350 0.000 0.000 0.266 141 T C 1.800 176.562 174.700 0.104 0.000 1.040 141 T CA 1.577 63.772 62.100 0.158 0.000 1.141 141 T CB -0.222 68.857 68.868 0.351 0.000 0.868 141 T HN 0.348 nan 8.240 nan 0.000 0.444 142 Q N 1.595 121.449 119.800 0.090 0.000 2.124 142 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 142 Q C 2.035 178.053 176.000 0.030 0.000 0.977 142 Q CA 1.558 57.388 55.803 0.045 0.000 0.850 142 Q CB -1.097 27.654 28.738 0.022 0.000 0.901 142 Q HN 0.349 nan 8.270 nan 0.000 0.429 143 V N 0.833 120.765 119.914 0.031 0.000 2.343 143 V HA -0.224 3.896 4.120 0.000 0.000 0.247 143 V C 2.450 178.555 176.094 0.018 0.000 1.051 143 V CA 1.770 64.081 62.300 0.019 0.000 1.036 143 V CB -0.619 31.214 31.823 0.016 0.000 0.654 143 V HN 0.404 nan 8.190 nan 0.000 0.451 144 L N 0.056 121.294 121.223 0.026 0.000 2.012 144 L HA -0.194 4.146 4.340 0.000 0.000 0.210 144 L C 2.767 179.648 176.870 0.018 0.000 1.073 144 L CA 1.795 56.647 54.840 0.021 0.000 0.748 144 L CB -0.887 41.187 42.059 0.024 0.000 0.891 144 L HN 0.376 nan 8.230 nan 0.000 0.431 145 A N -0.066 122.769 122.820 0.025 0.000 1.902 145 A HA -0.171 4.149 4.320 0.000 0.000 0.217 145 A C 2.523 180.113 177.584 0.010 0.000 1.181 145 A CA 1.789 53.837 52.037 0.018 0.000 0.623 145 A CB -0.692 18.322 19.000 0.023 0.000 0.818 145 A HN 0.425 nan 8.150 nan 0.000 0.443 146 A N -0.019 122.806 122.820 0.009 0.000 1.877 146 A HA -0.178 4.142 4.320 0.000 0.000 0.216 146 A C 1.899 179.484 177.584 0.002 0.000 1.186 146 A CA 1.616 53.655 52.037 0.003 0.000 0.620 146 A CB -0.569 18.432 19.000 0.002 0.000 0.822 146 A HN 0.636 nan 8.150 nan 0.000 0.443 147 E N 0.221 120.424 120.200 0.004 0.000 2.204 147 E HA -0.101 4.249 4.350 0.000 0.000 0.194 147 E C 1.886 178.487 176.600 0.002 0.000 0.989 147 E CA 1.194 57.596 56.400 0.003 0.000 0.824 147 E CB -0.141 29.561 29.700 0.004 0.000 0.756 147 E HN 0.756 nan 8.360 nan 0.000 0.477 148 S N -0.926 114.776 115.700 0.004 0.000 2.556 148 S HA 0.251 4.721 4.470 0.000 0.000 0.216 148 S C 1.512 176.113 174.600 0.001 0.000 0.970 148 S CA 0.199 58.401 58.200 0.003 0.000 0.912 148 S CB 0.684 63.886 63.200 0.004 0.000 0.790 148 S HN 0.323 nan 8.310 nan 0.000 0.504 149 G N 1.682 110.483 108.800 0.001 0.000 2.148 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 149 G C -0.104 174.796 174.900 -0.001 0.000 0.981 149 G CA 0.157 45.257 45.100 -0.001 0.000 0.670 149 G HN 0.601 nan 8.290 nan 0.000 0.528 150 D N 0.987 121.388 120.400 0.001 0.000 2.608 150 D HA 0.579 5.219 4.640 0.000 0.000 0.224 150 D C 1.734 178.034 176.300 -0.001 0.000 1.123 150 D CA 0.657 54.657 54.000 0.001 0.000 1.030 150 D CB 0.038 40.842 40.800 0.006 0.000 1.093 150 D HN 0.460 nan 8.370 nan 0.000 0.497 151 A N 2.390 125.207 122.820 -0.004 0.000 1.892 151 A HA -0.185 4.135 4.320 0.000 0.000 0.218 151 A C 2.341 179.919 177.584 -0.011 0.000 1.188 151 A CA 1.395 53.427 52.037 -0.008 0.000 0.631 151 A CB -0.517 18.478 19.000 -0.009 0.000 0.822 151 A HN 0.423 nan 8.150 nan 0.000 0.447 152 V N -0.401 119.507 119.914 -0.010 0.000 2.255 152 V HA -0.261 3.859 4.120 0.000 0.000 0.247 152 V C 2.761 178.846 176.094 -0.013 0.000 1.051 152 V CA 2.586 64.879 62.300 -0.013 0.000 1.018 152 V CB -1.315 30.501 31.823 -0.011 0.000 0.641 152 V HN 0.623 nan 8.190 nan 0.000 0.445 153 T N -0.678 113.873 114.554 -0.005 0.000 2.788 153 T HA -0.217 4.133 4.350 0.000 0.000 0.268 153 T C 1.794 176.492 174.700 -0.004 0.000 1.044 153 T CA 1.623 63.725 62.100 0.003 0.000 1.139 153 T CB -0.410 68.470 68.868 0.019 0.000 0.867 153 T HN 0.548 nan 8.240 nan 0.000 0.454 154 D N 1.090 121.486 120.400 -0.006 0.000 2.092 154 D HA -0.085 4.555 4.640 0.000 0.000 0.193 154 D C 2.427 178.709 176.300 -0.031 0.000 0.994 154 D CA 1.659 55.652 54.000 -0.012 0.000 0.828 154 D CB -0.756 40.039 40.800 -0.010 0.000 0.963 154 D HN 0.426 nan 8.370 nan 0.000 0.450 155 G N 0.656 109.437 108.800 -0.033 0.000 2.418 155 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 155 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 155 G C 2.079 176.940 174.900 -0.064 0.000 1.158 155 G CA 0.726 45.800 45.100 -0.045 0.000 0.771 155 G HN 0.381 nan 8.290 nan 0.000 0.545 156 I N 0.123 120.657 120.570 -0.061 0.000 2.142 156 I HA -0.154 4.016 4.170 0.000 0.000 0.240 156 I C 2.559 178.590 176.117 -0.144 0.000 1.078 156 I CA 0.784 62.033 61.300 -0.085 0.000 1.343 156 I CB -0.170 37.794 38.000 -0.060 0.000 1.046 156 I HN 0.087 nan 8.210 nan 0.000 0.405 157 I N 0.431 120.920 120.570 -0.134 0.000 2.252 157 I HA -0.241 3.929 4.170 0.000 0.000 0.245 157 I C 2.537 178.513 176.117 -0.235 0.000 1.102 157 I CA 1.683 62.848 61.300 -0.226 0.000 1.385 157 I CB -0.771 37.175 38.000 -0.090 0.000 1.064 157 I HN 0.155 nan 8.210 nan 0.000 0.414 158 T N 0.095 114.567 114.554 -0.137 0.000 2.746 158 T HA -0.180 4.170 4.350 0.000 0.000 0.267 158 T C 1.558 176.176 174.700 -0.137 0.000 1.039 158 T CA 1.617 63.648 62.100 -0.115 0.000 1.142 158 T CB -0.324 68.500 68.868 -0.073 0.000 0.866 158 T HN 0.292 nan 8.240 nan 0.000 0.444 159 D N 0.916 121.233 120.400 -0.138 0.000 2.117 159 D HA -0.014 4.626 4.640 0.000 0.000 0.197 159 D C 2.037 178.230 176.300 -0.179 0.000 0.987 159 D CA 0.782 54.703 54.000 -0.132 0.000 0.829 159 D CB -0.334 40.399 40.800 -0.112 0.000 0.961 159 D HN 0.375 nan 8.370 nan 0.000 0.460 160 I N 0.139 120.547 120.570 -0.271 0.000 2.252 160 I HA -0.217 3.953 4.170 0.000 0.000 0.245 160 I C 2.126 178.032 176.117 -0.352 0.000 1.102 160 I CA 0.306 61.380 61.300 -0.376 0.000 1.385 160 I CB -0.021 37.582 38.000 -0.662 0.000 1.064 160 I HN 0.002 nan 8.210 nan 0.000 0.414 161 L N 0.808 121.840 121.223 -0.318 0.000 2.079 161 L HA -0.201 4.139 4.340 0.000 0.000 0.210 161 L C 2.582 179.373 176.870 -0.132 0.000 1.081 161 L CA 1.707 56.431 54.840 -0.192 0.000 0.752 161 L CB -1.025 40.956 42.059 -0.129 0.000 0.896 161 L HN 0.180 nan 8.230 nan 0.000 0.433 162 R N -0.904 119.521 120.500 -0.126 0.000 2.073 162 R HA -0.166 4.174 4.340 0.000 0.000 0.234 162 R C 2.248 178.498 176.300 -0.082 0.000 1.134 162 R CA 2.013 58.060 56.100 -0.088 0.000 0.952 162 R CB -0.272 29.980 30.300 -0.078 0.000 0.850 162 R HN 0.567 nan 8.270 nan 0.000 0.433 163 T N -1.019 113.468 114.554 -0.112 0.000 2.867 163 T HA -0.072 4.278 4.350 0.000 0.000 0.268 163 T C 2.045 176.654 174.700 -0.150 0.000 1.057 163 T CA 0.947 62.985 62.100 -0.103 0.000 1.136 163 T CB -0.247 68.552 68.868 -0.116 0.000 0.874 163 T HN 0.200 nan 8.240 nan 0.000 0.466 164 L N 0.865 121.962 121.223 -0.209 0.000 2.056 164 L HA 0.125 4.465 4.340 0.000 0.000 0.207 164 L C 3.185 179.991 176.870 -0.106 0.000 1.078 164 L CA 1.367 56.043 54.840 -0.273 0.000 0.749 164 L CB -1.005 40.925 42.059 -0.215 0.000 0.901 164 L HN 0.497 nan 8.230 nan 0.000 0.433 165 G N -0.266 108.509 108.800 -0.042 0.000 2.440 165 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 165 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 165 G C 1.674 176.643 174.900 0.115 0.000 1.154 165 G CA 0.884 46.004 45.100 0.033 0.000 0.767 165 G HN 0.271 nan 8.290 nan 0.000 0.552 166 K N 0.422 120.882 120.400 0.100 0.000 2.057 166 K HA 0.091 4.411 4.320 0.000 0.000 0.206 166 K C 2.819 179.584 176.600 0.275 0.000 1.050 166 K CA 1.182 57.604 56.287 0.226 0.000 0.935 166 K CB -0.283 32.307 32.500 0.150 0.000 0.715 166 K HN 0.206 nan 8.250 nan 0.000 0.439 167 A N 1.205 124.111 122.820 0.143 0.000 1.898 167 A HA -0.112 4.208 4.320 0.000 0.000 0.216 167 A C 2.070 179.776 177.584 0.204 0.000 1.181 167 A CA 1.328 53.470 52.037 0.174 0.000 0.620 167 A CB -0.543 18.465 19.000 0.013 0.000 0.819 167 A HN 0.333 nan 8.150 nan 0.000 0.442 168 I N -2.164 118.521 120.570 0.192 0.000 2.226 168 I HA -0.274 3.896 4.170 0.000 0.000 0.245 168 I C 2.426 178.647 176.117 0.174 0.000 1.100 168 I CA 1.684 63.102 61.300 0.198 0.000 1.374 168 I CB -0.337 37.768 38.000 0.174 0.000 1.057 168 I HN 0.757 nan 8.210 nan 0.000 0.413 169 W N 1.634 122.967 121.300 0.056 0.000 2.355 169 W HA -0.213 4.447 4.660 0.000 0.000 0.309 169 W C 2.362 178.910 176.519 0.049 0.000 1.206 169 W CA 1.450 58.820 57.345 0.041 0.000 1.284 169 W CB -0.357 29.119 29.460 0.026 0.000 1.145 169 W HN -0.026 nan 8.180 nan 0.000 0.502 170 M N 0.110 119.485 119.600 -0.375 0.000 2.117 170 M HA -0.220 4.260 4.480 0.000 0.000 0.262 170 M C 2.230 178.336 176.300 -0.323 0.000 1.065 170 M CA 1.735 56.669 55.300 -0.609 0.000 1.114 170 M CB -0.900 31.534 32.600 -0.277 0.000 1.361 170 M HN 0.087 nan 8.290 nan 0.000 0.408 171 L N -0.517 120.642 121.223 -0.105 0.000 2.046 171 L HA -0.143 4.197 4.340 0.000 0.000 0.208 171 L C 2.677 179.485 176.870 -0.103 0.000 1.077 171 L CA 1.362 56.167 54.840 -0.058 0.000 0.747 171 L CB -1.200 40.867 42.059 0.014 0.000 0.896 171 L HN 0.403 nan 8.230 nan 0.000 0.432 172 G N -0.537 108.202 108.800 -0.102 0.000 2.418 172 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 172 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 172 G C 1.747 176.570 174.900 -0.129 0.000 1.158 172 G CA 0.814 45.867 45.100 -0.078 0.000 0.771 172 G HN 0.478 nan 8.290 nan 0.000 0.545 173 A N 0.458 123.120 122.820 -0.264 0.000 1.930 173 A HA -0.017 4.303 4.320 0.000 0.000 0.217 173 A C 2.606 180.082 177.584 -0.180 0.000 1.175 173 A CA 2.596 54.478 52.037 -0.258 0.000 0.627 173 A CB -0.959 17.751 19.000 -0.484 0.000 0.815 173 A HN 0.548 nan 8.150 nan 0.000 0.443 174 T N -2.103 112.342 114.554 -0.183 0.000 3.023 174 T HA 0.101 4.451 4.350 0.000 0.000 0.266 174 T C 1.599 176.242 174.700 -0.095 0.000 1.093 174 T CA 1.200 63.223 62.100 -0.129 0.000 1.129 174 T CB -0.315 68.478 68.868 -0.124 0.000 0.899 174 T HN 0.292 nan 8.240 nan 0.000 0.491 175 L N -0.077 121.093 121.223 -0.090 0.000 2.477 175 L HA 0.338 4.678 4.340 0.000 0.000 0.220 175 L C 1.410 178.248 176.870 -0.053 0.000 1.106 175 L CA -0.128 54.670 54.840 -0.070 0.000 0.851 175 L CB -0.174 41.844 42.059 -0.067 0.000 0.994 175 L HN 0.195 nan 8.230 nan 0.000 0.462 176 K N 1.685 122.054 120.400 -0.052 0.000 2.484 176 K HA 0.236 4.556 4.320 0.000 0.000 0.280 176 K C -0.079 176.504 176.600 -0.028 0.000 1.013 176 K CA 0.041 56.309 56.287 -0.033 0.000 1.029 176 K CB 0.732 33.216 32.500 -0.028 0.000 0.902 176 K HN 0.082 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.019 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486