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_M 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 -0.425 119.975 120.400 -0.001 0.000 4.150 28 D HA 0.042 4.682 4.640 0.000 0.000 0.231 28 D C 0.522 176.822 176.300 -0.001 0.000 1.129 28 D CA 0.774 54.774 54.000 -0.001 0.000 1.005 28 D CB -0.985 39.815 40.800 -0.001 0.000 0.691 28 D HN 0.398 nan 8.370 nan 0.000 0.320 29 A N 4.187 127.007 122.820 -0.001 0.000 2.066 29 A HA -0.121 4.200 4.320 0.000 0.000 0.218 29 A C 2.068 179.651 177.584 -0.002 0.000 1.157 29 A CA 1.225 53.261 52.037 -0.002 0.000 0.670 29 A CB 0.020 19.019 19.000 -0.002 0.000 0.804 29 A HN 0.471 nan 8.150 nan 0.000 0.453 30 R N 0.174 120.673 120.500 -0.001 0.000 2.075 30 R HA -0.012 4.328 4.340 0.000 0.000 0.232 30 R C 2.359 178.658 176.300 -0.002 0.000 1.126 30 R CA 1.495 57.594 56.100 -0.002 0.000 0.963 30 R CB -1.549 28.750 30.300 -0.001 0.000 0.858 30 R HN 0.491 nan 8.270 nan 0.000 0.435 31 A N 1.447 124.266 122.820 -0.000 0.000 1.877 31 A HA -0.105 4.215 4.320 0.000 0.000 0.216 31 A C 2.233 179.817 177.584 0.001 0.000 1.186 31 A CA 1.476 53.514 52.037 0.001 0.000 0.620 31 A CB -0.647 18.354 19.000 0.002 0.000 0.822 31 A HN 0.364 nan 8.150 nan 0.000 0.443 32 I N -0.863 119.708 120.570 0.001 0.000 2.361 32 I HA -0.185 3.985 4.170 0.000 0.000 0.251 32 I C 2.407 178.523 176.117 -0.002 0.000 1.133 32 I CA 1.508 62.809 61.300 0.001 0.000 1.413 32 I CB -0.147 37.853 38.000 0.000 0.000 1.073 32 I HN 0.290 nan 8.210 nan 0.000 0.424 33 A N 0.888 123.706 122.820 -0.003 0.000 1.930 33 A HA -0.028 4.292 4.320 0.000 0.000 0.217 33 A C 2.491 180.069 177.584 -0.009 0.000 1.175 33 A CA 1.473 53.506 52.037 -0.006 0.000 0.627 33 A CB -0.951 18.046 19.000 -0.005 0.000 0.815 33 A HN 0.585 nan 8.150 nan 0.000 0.443 34 A N -0.026 122.790 122.820 -0.008 0.000 1.898 34 A HA -0.038 4.282 4.320 0.000 0.000 0.216 34 A C 2.107 179.682 177.584 -0.016 0.000 1.181 34 A CA 1.430 53.460 52.037 -0.012 0.000 0.620 34 A CB -0.558 18.438 19.000 -0.007 0.000 0.819 34 A HN 0.480 nan 8.150 nan 0.000 0.442 35 I N -0.710 119.857 120.570 -0.005 0.000 2.226 35 I HA -0.313 3.857 4.170 0.000 0.000 0.245 35 I C 2.476 178.587 176.117 -0.009 0.000 1.100 35 I CA 1.061 62.363 61.300 0.003 0.000 1.374 35 I CB -0.440 37.570 38.000 0.016 0.000 1.057 35 I HN 0.370 nan 8.210 nan 0.000 0.413 36 C N 0.426 119.720 119.300 -0.010 0.000 2.425 36 C HA -0.161 4.299 4.460 0.000 0.000 0.277 36 C C 2.778 177.748 174.990 -0.034 0.000 1.280 36 C CA 0.934 59.943 59.018 -0.014 0.000 1.744 36 C CB -0.870 26.865 27.740 -0.009 0.000 1.989 36 C HN 0.479 nan 8.230 nan 0.000 0.491 37 E N 0.510 120.686 120.200 -0.040 0.000 2.077 37 E HA -0.153 4.197 4.350 0.000 0.000 0.193 37 E C 2.355 178.888 176.600 -0.112 0.000 0.989 37 E CA 1.344 57.712 56.400 -0.054 0.000 0.800 37 E CB -0.295 29.381 29.700 -0.040 0.000 0.746 37 E HN 0.524 nan 8.360 nan 0.000 0.452 38 Q N -0.437 119.275 119.800 -0.146 0.000 2.046 38 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 38 Q C 2.167 177.842 176.000 -0.541 0.000 0.975 38 Q CA 0.833 56.441 55.803 -0.325 0.000 0.836 38 Q CB -0.371 28.245 28.738 -0.204 0.000 0.896 38 Q HN 0.269 nan 8.270 nan 0.000 0.428 39 L N 0.730 121.826 121.223 -0.211 0.000 2.042 39 L HA -0.178 4.162 4.340 0.000 0.000 0.210 39 L C 2.461 179.302 176.870 -0.047 0.000 1.076 39 L CA 1.653 56.470 54.840 -0.039 0.000 0.749 39 L CB -0.730 41.355 42.059 0.045 0.000 0.893 39 L HN 0.149 nan 8.230 nan 0.000 0.432 40 R N -1.066 119.399 120.500 -0.059 0.000 2.091 40 R HA -0.228 4.113 4.340 0.000 0.000 0.238 40 R C 2.293 178.592 176.300 -0.000 0.000 1.136 40 R CA 1.715 57.810 56.100 -0.007 0.000 0.959 40 R CB -0.202 30.096 30.300 -0.003 0.000 0.856 40 R HN 0.497 nan 8.270 nan 0.000 0.437 41 Q N -0.611 119.133 119.800 -0.093 0.000 2.123 41 Q HA -0.173 4.167 4.340 0.000 0.000 0.199 41 Q C 1.660 177.656 176.000 -0.007 0.000 0.966 41 Q CA 1.246 57.012 55.803 -0.063 0.000 0.845 41 Q CB 0.103 28.766 28.738 -0.124 0.000 0.907 41 Q HN 0.478 nan 8.270 nan 0.000 0.439 42 H N -0.418 118.647 119.070 -0.008 0.000 2.353 42 H HA -0.111 4.446 4.556 0.000 0.000 0.300 42 H C 2.257 177.627 175.328 0.070 0.000 1.090 42 H CA 1.579 57.620 56.048 -0.012 0.000 1.327 42 H CB -0.538 29.296 29.762 0.119 0.000 1.383 42 H HN 0.127 nan 8.280 nan 0.000 0.508 43 V N 1.221 121.236 119.914 0.167 0.000 2.287 43 V HA -0.270 3.850 4.120 0.000 0.000 0.248 43 V C 2.796 178.884 176.094 -0.010 0.000 1.053 43 V CA 1.717 64.055 62.300 0.064 0.000 1.027 43 V CB -1.133 30.661 31.823 -0.049 0.000 0.646 43 V HN 0.505 nan 8.190 nan 0.000 0.447 44 A N -0.154 122.663 122.820 -0.004 0.000 1.877 44 A HA -0.257 4.063 4.320 0.000 0.000 0.216 44 A C 2.021 179.578 177.584 -0.045 0.000 1.186 44 A CA 2.089 54.089 52.037 -0.062 0.000 0.620 44 A CB -0.653 18.462 19.000 0.192 0.000 0.822 44 A HN 0.544 nan 8.150 nan 0.000 0.443 45 D N -0.330 120.109 120.400 0.065 0.000 2.117 45 D HA -0.100 4.540 4.640 0.000 0.000 0.197 45 D C 1.817 178.175 176.300 0.097 0.000 0.987 45 D CA 0.829 54.890 54.000 0.101 0.000 0.829 45 D CB -0.297 40.612 40.800 0.181 0.000 0.961 45 D HN 0.225 nan 8.370 nan 0.000 0.460 46 L N 0.899 122.206 121.223 0.141 0.000 2.046 46 L HA -0.031 4.309 4.340 0.000 0.000 0.208 46 L C 2.522 179.398 176.870 0.009 0.000 1.077 46 L CA 1.602 56.548 54.840 0.178 0.000 0.747 46 L CB -1.465 40.797 42.059 0.338 0.000 0.896 46 L HN 0.059 nan 8.230 nan 0.000 0.432 47 G N -1.287 107.421 108.800 -0.154 0.000 2.440 47 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 47 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 47 G C 1.697 176.504 174.900 -0.154 0.000 1.154 47 G CA 1.064 45.894 45.100 -0.450 0.000 0.767 47 G HN 0.288 nan 8.290 nan 0.000 0.552 48 V N 0.677 120.550 119.914 -0.070 0.000 2.358 48 V HA -0.066 4.054 4.120 0.000 0.000 0.246 48 V C 2.725 178.823 176.094 0.007 0.000 1.047 48 V CA 1.257 63.558 62.300 0.002 0.000 1.035 48 V CB -0.357 31.479 31.823 0.022 0.000 0.658 48 V HN 0.342 nan 8.190 nan 0.000 0.452 49 L N -1.141 120.108 121.223 0.043 0.000 2.046 49 L HA -0.224 4.116 4.340 0.000 0.000 0.208 49 L C 2.492 179.407 176.870 0.074 0.000 1.077 49 L CA 2.063 56.949 54.840 0.076 0.000 0.747 49 L CB -0.443 41.714 42.059 0.163 0.000 0.896 49 L HN 0.463 nan 8.230 nan 0.000 0.432 50 Y N 0.728 120.994 120.300 -0.057 0.000 2.114 50 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 50 Y C 2.329 178.181 175.900 -0.081 0.000 1.165 50 Y CA 2.067 60.122 58.100 -0.074 0.000 1.148 50 Y CB -0.244 38.075 38.460 -0.234 0.000 0.972 50 Y HN 0.110 nan 8.280 nan 0.000 0.504 51 I N -0.287 120.188 120.570 -0.157 0.000 2.500 51 I HA -0.219 3.951 4.170 0.000 0.000 0.252 51 I C 2.485 178.438 176.117 -0.272 0.000 1.142 51 I CA 1.164 62.291 61.300 -0.289 0.000 1.451 51 I CB -0.371 37.546 38.000 -0.138 0.000 1.093 51 I HN 0.136 nan 8.210 nan 0.000 0.430 52 K N 1.417 121.694 120.400 -0.206 0.000 2.057 52 K HA -0.155 4.165 4.320 0.000 0.000 0.207 52 K C 2.136 178.470 176.600 -0.444 0.000 1.049 52 K CA 1.311 57.413 56.287 -0.308 0.000 0.931 52 K CB -0.022 32.361 32.500 -0.194 0.000 0.714 52 K HN 0.246 nan 8.250 nan 0.000 0.440 53 L N -0.154 120.929 121.223 -0.232 0.000 2.131 53 L HA -0.187 4.153 4.340 0.000 0.000 0.210 53 L C 2.146 178.830 176.870 -0.310 0.000 1.092 53 L CA 1.226 55.993 54.840 -0.121 0.000 0.759 53 L CB -0.434 41.652 42.059 0.046 0.000 0.903 53 L HN 0.290 nan 8.230 nan 0.000 0.435 54 H N -0.939 117.711 119.070 -0.699 0.000 2.389 54 H HA -0.134 4.422 4.556 0.000 0.000 0.299 54 H C 2.220 176.879 175.328 -1.116 0.000 1.081 54 H CA 1.375 56.705 56.048 -1.197 0.000 1.345 54 H CB -0.092 28.658 29.762 -1.687 0.000 1.393 54 H HN 0.231 nan 8.280 nan 0.000 0.520 55 N N 0.263 118.633 118.700 -0.551 0.000 2.018 55 N HA -0.215 4.525 4.740 0.000 0.000 0.196 55 N C 1.417 176.882 175.510 -0.074 0.000 1.043 55 N CA 1.672 54.605 53.050 -0.195 0.000 0.856 55 N CB -0.338 38.001 38.487 -0.247 0.000 1.042 55 N HN 0.298 nan 8.380 nan 0.000 0.423 56 Y N 0.414 120.716 120.300 0.004 0.000 2.181 56 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 56 Y C 2.602 178.528 175.900 0.043 0.000 1.146 56 Y CA 1.288 59.420 58.100 0.052 0.000 1.164 56 Y CB -1.428 37.037 38.460 0.008 0.000 0.982 56 Y HN 0.380 nan 8.280 nan 0.000 0.515 57 H N -0.902 118.123 119.070 -0.074 0.000 2.357 57 H HA -0.235 4.321 4.556 0.000 0.000 0.296 57 H C 1.569 176.975 175.328 0.129 0.000 1.108 57 H CA 2.521 58.469 56.048 -0.166 0.000 1.273 57 H CB -0.330 29.139 29.762 -0.489 0.000 1.367 57 H HN 0.233 nan 8.280 nan 0.000 0.498 58 W N -0.504 120.810 121.300 0.023 0.000 2.539 58 W HA 0.064 4.724 4.660 0.000 0.000 0.281 58 W C 1.544 177.991 176.519 -0.119 0.000 1.220 58 W CA 0.989 58.247 57.345 -0.144 0.000 1.332 58 W CB -0.765 28.424 29.460 -0.453 0.000 1.095 58 W HN 0.502 nan 8.180 nan 0.000 0.571 59 H N -0.445 118.908 119.070 0.471 0.000 2.586 59 H HA 0.160 4.716 4.556 0.000 0.000 0.273 59 H C 1.053 176.614 175.328 0.390 0.000 0.997 59 H CA -0.258 56.016 56.048 0.377 0.000 1.177 59 H CB 0.136 30.088 29.762 0.316 0.000 1.471 59 H HN -0.085 nan 8.280 nan 0.000 0.538 60 I N -0.717 120.137 120.570 0.475 0.000 3.004 60 I HA 0.223 4.393 4.170 0.000 0.000 0.287 60 I C -0.412 175.997 176.117 0.488 0.000 1.144 60 I CA -0.848 60.674 61.300 0.370 0.000 1.353 60 I CB 0.418 38.560 38.000 0.237 0.000 1.417 60 I HN 0.005 nan 8.210 nan 0.000 0.602 61 Y N 0.921 121.367 120.300 0.243 0.000 2.609 61 Y HA 0.887 5.437 4.550 0.000 0.000 0.336 61 Y C -0.446 175.531 175.900 0.129 0.000 1.129 61 Y CA -0.652 57.535 58.100 0.145 0.000 1.040 61 Y CB 1.171 39.651 38.460 0.033 0.000 1.310 61 Y HN 1.160 nan 8.280 nan 0.000 0.460 62 G N 1.550 110.470 108.800 0.200 0.000 2.339 62 G HA2 0.063 4.023 3.960 0.000 0.000 0.381 62 G HA3 0.063 4.023 3.960 0.000 0.000 0.381 62 G C -0.660 174.311 174.900 0.120 0.000 1.400 62 G CA -0.438 44.717 45.100 0.092 0.000 1.002 62 G HN 0.865 nan 8.290 nan 0.000 0.633 63 I N 0.346 120.961 120.570 0.074 0.000 2.335 63 I HA -0.076 4.094 4.170 0.000 0.000 0.251 63 I C 2.088 178.250 176.117 0.075 0.000 1.129 63 I CA 1.864 63.204 61.300 0.066 0.000 1.402 63 I CB -0.508 37.514 38.000 0.036 0.000 1.069 63 I HN 0.678 nan 8.210 nan 0.000 0.424 64 E N -0.545 119.690 120.200 0.058 0.000 2.476 64 E HA -0.083 4.267 4.350 0.000 0.000 0.191 64 E C 1.475 178.106 176.600 0.053 0.000 1.064 64 E CA -0.173 56.247 56.400 0.033 0.000 0.866 64 E CB -0.560 29.132 29.700 -0.015 0.000 0.952 64 E HN 0.326 nan 8.360 nan 0.000 0.492 65 F N 2.368 122.307 119.950 -0.018 0.000 2.039 65 F HA -0.416 4.111 4.527 0.000 0.000 0.296 65 F C 2.131 177.934 175.800 0.004 0.000 1.119 65 F CA 2.256 60.250 58.000 -0.009 0.000 1.211 65 F CB -0.111 38.880 39.000 -0.015 0.000 0.956 65 F HN -0.038 nan 8.300 nan 0.000 0.496 66 K N -0.526 119.851 120.400 -0.039 0.000 2.044 66 K HA -0.301 4.019 4.320 0.000 0.000 0.210 66 K C 2.059 178.570 176.600 -0.148 0.000 1.049 66 K CA 2.119 58.329 56.287 -0.129 0.000 0.927 66 K CB -0.239 32.285 32.500 0.040 0.000 0.713 66 K HN 0.351 nan 8.250 nan 0.000 0.443 67 Q N 0.063 119.802 119.800 -0.102 0.000 2.050 67 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 67 Q C 2.084 177.988 176.000 -0.161 0.000 0.980 67 Q CA 1.568 57.305 55.803 -0.109 0.000 0.840 67 Q CB -0.180 28.509 28.738 -0.081 0.000 0.898 67 Q HN 0.146 nan 8.270 nan 0.000 0.424 68 V N -0.094 119.714 119.914 -0.176 0.000 2.453 68 V HA -0.247 3.873 4.120 0.000 0.000 0.247 68 V C 2.092 178.052 176.094 -0.224 0.000 1.048 68 V CA 1.958 64.144 62.300 -0.190 0.000 1.049 68 V CB -0.643 31.093 31.823 -0.145 0.000 0.672 68 V HN 0.444 nan 8.190 nan 0.000 0.457 69 H N 0.920 119.707 119.070 -0.471 0.000 2.319 69 H HA -0.197 4.359 4.556 0.000 0.000 0.299 69 H C 2.272 177.477 175.328 -0.205 0.000 1.092 69 H CA 2.416 58.155 56.048 -0.514 0.000 1.302 69 H CB 0.035 29.191 29.762 -1.011 0.000 1.373 69 H HN 0.523 nan 8.280 nan 0.000 0.497 70 E N -0.602 119.480 120.200 -0.196 0.000 2.107 70 E HA -0.099 4.251 4.350 0.000 0.000 0.191 70 E C 2.163 178.569 176.600 -0.322 0.000 0.982 70 E CA 0.806 57.075 56.400 -0.218 0.000 0.809 70 E CB -0.068 29.553 29.700 -0.131 0.000 0.756 70 E HN 0.352 nan 8.360 nan 0.000 0.459 71 L N 0.855 121.875 121.223 -0.339 0.000 2.017 71 L HA -0.186 4.154 4.340 0.000 0.000 0.208 71 L C 1.940 178.395 176.870 -0.692 0.000 1.073 71 L CA 1.481 56.014 54.840 -0.513 0.000 0.745 71 L CB -0.379 41.398 42.059 -0.470 0.000 0.894 71 L HN 0.116 nan 8.230 nan 0.000 0.432 72 L N 0.015 120.969 121.223 -0.448 0.000 2.079 72 L HA -0.230 4.110 4.340 0.000 0.000 0.210 72 L C 2.628 179.168 176.870 -0.551 0.000 1.081 72 L CA 2.014 56.677 54.840 -0.294 0.000 0.752 72 L CB -1.385 40.625 42.059 -0.081 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 E N -0.350 119.353 120.200 -0.828 0.000 2.072 73 E HA -0.217 4.133 4.350 0.000 0.000 0.191 73 E C 1.960 177.928 176.600 -1.052 0.000 0.985 73 E CA 1.130 56.600 56.400 -1.549 0.000 0.801 73 E CB 0.041 29.125 29.700 -1.027 0.000 0.750 73 E HN 0.528 nan 8.360 nan 0.000 0.452 74 E N -0.529 119.319 120.200 -0.587 0.000 2.070 74 E HA -0.222 4.128 4.350 0.000 0.000 0.197 74 E C 1.994 178.510 176.600 -0.141 0.000 1.004 74 E CA 1.396 57.595 56.400 -0.334 0.000 0.805 74 E CB -0.180 29.342 29.700 -0.298 0.000 0.744 74 E HN 0.381 nan 8.360 nan 0.000 0.451 75 Y N -0.113 120.083 120.300 -0.173 0.000 2.114 75 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 75 Y C 2.389 178.331 175.900 0.071 0.000 1.143 75 Y CA 1.261 59.376 58.100 0.025 0.000 1.135 75 Y CB -1.338 37.221 38.460 0.164 0.000 0.980 75 Y HN 0.310 nan 8.280 nan 0.000 0.499 76 Y N -1.735 118.631 120.300 0.110 0.000 2.421 76 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 76 Y C 2.116 178.139 175.900 0.205 0.000 1.136 76 Y CA 0.232 58.384 58.100 0.086 0.000 1.255 76 Y CB -1.562 36.729 38.460 -0.282 0.000 0.991 76 Y HN -0.113 nan 8.280 nan 0.000 0.552 77 V N 0.041 120.066 119.914 0.185 0.000 2.358 77 V HA -0.248 3.872 4.120 0.000 0.000 0.246 77 V C 2.747 178.937 176.094 0.160 0.000 1.047 77 V CA 2.070 64.487 62.300 0.194 0.000 1.035 77 V CB -0.803 31.021 31.823 0.003 0.000 0.658 77 V HN 0.602 nan 8.190 nan 0.000 0.452 78 S N -0.517 115.255 115.700 0.121 0.000 2.368 78 S HA -0.157 4.313 4.470 0.000 0.000 0.225 78 S C 2.001 176.668 174.600 0.113 0.000 1.030 78 S CA 1.818 60.073 58.200 0.093 0.000 0.999 78 S CB -0.145 63.104 63.200 0.081 0.000 0.844 78 S HN 0.303 nan 8.310 nan 0.000 0.459 79 V N 0.913 120.941 119.914 0.189 0.000 2.343 79 V HA -0.120 4.000 4.120 0.000 0.000 0.247 79 V C 2.748 178.957 176.094 0.191 0.000 1.051 79 V CA 2.297 64.721 62.300 0.207 0.000 1.036 79 V CB -1.160 30.845 31.823 0.302 0.000 0.654 79 V HN 0.585 nan 8.190 nan 0.000 0.451 80 T N -1.196 113.466 114.554 0.181 0.000 2.962 80 T HA -0.185 4.165 4.350 0.000 0.000 0.270 80 T C 1.842 176.625 174.700 0.138 0.000 1.088 80 T CA 1.649 63.756 62.100 0.012 0.000 1.127 80 T CB -0.089 68.663 68.868 -0.193 0.000 0.883 80 T HN 0.656 nan 8.240 nan 0.000 0.493 81 E N 0.018 120.289 120.200 0.119 0.000 2.046 81 E HA -0.040 4.310 4.350 0.000 0.000 0.190 81 E C 2.361 179.006 176.600 0.076 0.000 0.982 81 E CA 0.916 57.366 56.400 0.083 0.000 0.800 81 E CB -0.225 29.506 29.700 0.051 0.000 0.756 81 E HN 0.512 nan 8.360 nan 0.000 0.449 82 A N 0.717 123.581 122.820 0.073 0.000 1.933 82 A HA -0.169 4.151 4.320 0.000 0.000 0.218 82 A C 1.980 179.632 177.584 0.113 0.000 1.175 82 A CA 1.200 53.258 52.037 0.036 0.000 0.628 82 A CB -0.893 18.103 19.000 -0.008 0.000 0.814 82 A HN 0.516 nan 8.150 nan 0.000 0.444 83 F N 1.171 121.122 119.950 0.002 0.000 2.065 83 F HA -0.251 4.276 4.527 0.000 0.000 0.298 83 F C 1.802 177.595 175.800 -0.011 0.000 1.112 83 F CA 2.418 60.411 58.000 -0.010 0.000 1.212 83 F CB -0.450 38.506 39.000 -0.073 0.000 0.975 83 F HN 0.344 nan 8.300 nan 0.000 0.476 84 D N -0.846 119.590 120.400 0.059 0.000 2.123 84 D HA -0.145 4.495 4.640 0.000 0.000 0.200 84 D C 2.391 178.645 176.300 -0.078 0.000 0.976 84 D CA 1.928 55.886 54.000 -0.070 0.000 0.831 84 D CB -0.222 40.606 40.800 0.047 0.000 0.974 84 D HN 0.452 nan 8.370 nan 0.000 0.469 85 T N -1.523 113.011 114.554 -0.033 0.000 2.821 85 T HA -0.083 4.267 4.350 0.000 0.000 0.267 85 T C 2.198 176.871 174.700 -0.046 0.000 1.046 85 T CA 0.725 62.802 62.100 -0.038 0.000 1.139 85 T CB -0.527 68.320 68.868 -0.035 0.000 0.871 85 T HN 0.161 nan 8.240 nan 0.000 0.454 86 I N 1.636 122.181 120.570 -0.041 0.000 2.252 86 I HA -0.033 4.137 4.170 0.000 0.000 0.245 86 I C 3.202 179.291 176.117 -0.047 0.000 1.102 86 I CA 1.040 62.335 61.300 -0.009 0.000 1.385 86 I CB -0.556 37.488 38.000 0.073 0.000 1.064 86 I HN 0.369 nan 8.210 nan 0.000 0.414 87 A N 0.566 123.301 122.820 -0.141 0.000 1.902 87 A HA -0.212 4.108 4.320 0.000 0.000 0.217 87 A C 2.167 179.692 177.584 -0.099 0.000 1.181 87 A CA 1.584 53.518 52.037 -0.172 0.000 0.623 87 A CB -0.517 18.275 19.000 -0.347 0.000 0.818 87 A HN 0.456 nan 8.150 nan 0.000 0.443 88 E N -0.966 119.183 120.200 -0.085 0.000 2.208 88 E HA -0.175 4.175 4.350 0.000 0.000 0.193 88 E C 2.189 178.769 176.600 -0.033 0.000 0.988 88 E CA 0.961 57.330 56.400 -0.052 0.000 0.828 88 E CB -0.125 29.549 29.700 -0.042 0.000 0.763 88 E HN 0.445 nan 8.360 nan 0.000 0.478 89 R N 1.418 121.901 120.500 -0.028 0.000 2.092 89 R HA -0.105 4.235 4.340 0.000 0.000 0.231 89 R C 2.104 178.399 176.300 -0.009 0.000 1.119 89 R CA 0.763 56.855 56.100 -0.014 0.000 0.970 89 R CB -0.724 29.574 30.300 -0.004 0.000 0.864 89 R HN 0.144 nan 8.270 nan 0.000 0.440 90 L N 0.306 121.522 121.223 -0.012 0.000 2.042 90 L HA -0.070 4.270 4.340 0.000 0.000 0.210 90 L C 1.987 178.849 176.870 -0.013 0.000 1.076 90 L CA 1.715 56.550 54.840 -0.009 0.000 0.749 90 L CB -0.572 41.479 42.059 -0.014 0.000 0.893 90 L HN 0.275 nan 8.230 nan 0.000 0.432 91 L N -1.281 119.930 121.223 -0.020 0.000 2.046 91 L HA -0.261 4.079 4.340 0.000 0.000 0.208 91 L C 2.577 179.440 176.870 -0.012 0.000 1.077 91 L CA 1.393 56.222 54.840 -0.017 0.000 0.747 91 L CB -0.610 41.436 42.059 -0.022 0.000 0.896 91 L HN 0.368 nan 8.230 nan 0.000 0.432 92 Q N -0.073 119.720 119.800 -0.012 0.000 2.170 92 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 92 Q C 2.072 178.068 176.000 -0.007 0.000 0.976 92 Q CA 1.125 56.922 55.803 -0.009 0.000 0.858 92 Q CB -0.121 28.611 28.738 -0.010 0.000 0.907 92 Q HN 0.525 nan 8.270 nan 0.000 0.433 93 L N -0.455 120.765 121.223 -0.006 0.000 2.650 93 L HA 0.054 4.394 4.340 0.000 0.000 0.235 93 L C 1.070 177.937 176.870 -0.004 0.000 1.149 93 L CA 0.480 55.318 54.840 -0.004 0.000 0.887 93 L CB -0.288 41.770 42.059 -0.001 0.000 1.021 93 L HN 0.490 nan 8.230 nan 0.000 0.441 94 G N -0.492 108.305 108.800 -0.005 0.000 2.175 94 G HA2 -0.253 3.708 3.960 0.000 0.000 0.244 94 G HA3 -0.253 3.708 3.960 0.000 0.000 0.244 94 G C 0.322 175.218 174.900 -0.005 0.000 0.982 94 G CA 0.065 45.162 45.100 -0.005 0.000 0.641 94 G HN 0.516 nan 8.290 nan 0.000 0.527 95 A N -0.533 122.283 122.820 -0.006 0.000 2.248 95 A HA 0.843 5.163 4.320 0.000 0.000 0.316 95 A C 0.237 177.817 177.584 -0.008 0.000 1.101 95 A CA -0.279 51.754 52.037 -0.006 0.000 0.875 95 A CB 0.708 19.705 19.000 -0.005 0.000 1.207 95 A HN 0.418 nan 8.150 nan 0.000 0.504 96 Q N -0.262 119.534 119.800 -0.006 0.000 2.309 96 Q HA 0.579 4.919 4.340 0.000 0.000 0.264 96 Q C -0.464 175.533 176.000 -0.005 0.000 1.008 96 Q CA -0.749 55.050 55.803 -0.007 0.000 0.853 96 Q CB 2.092 30.826 28.738 -0.006 0.000 1.314 96 Q HN 0.826 nan 8.270 nan 0.000 0.448 97 A N 3.225 126.040 122.820 -0.008 0.000 2.327 97 A HA 0.523 4.843 4.320 0.000 0.000 0.283 97 A C -2.108 175.494 177.584 0.029 0.000 1.127 97 A CA -1.338 50.699 52.037 -0.000 0.000 0.810 97 A CB -0.094 18.883 19.000 -0.038 0.000 1.066 97 A HN 0.458 nan 8.150 nan 0.000 0.492 98 P HA 0.294 nan 4.420 nan 0.000 0.267 98 P C -0.460 176.892 177.300 0.087 0.000 1.205 98 P CA 0.269 63.421 63.100 0.088 0.000 0.765 98 P CB 1.173 33.001 31.700 0.214 0.000 0.828 99 A N 2.261 125.021 122.820 -0.100 0.000 3.308 99 A HA 0.527 4.847 4.320 0.000 0.000 0.275 99 A C -0.045 177.395 177.584 -0.240 0.000 0.950 99 A CA -0.255 51.728 52.037 -0.090 0.000 0.987 99 A CB -0.151 18.854 19.000 0.008 0.000 1.146 99 A HN 0.604 nan 8.150 nan 0.000 0.488 100 S N -1.105 114.226 115.700 -0.614 0.000 2.558 100 S HA 0.465 4.935 4.470 0.000 0.000 0.277 100 S C 0.549 174.774 174.600 -0.626 0.000 1.143 100 S CA -0.559 57.388 58.200 -0.421 0.000 0.865 100 S CB 0.573 63.634 63.200 -0.231 0.000 1.102 100 S HN 0.185 nan 8.310 nan 0.000 0.454 101 M N 1.686 121.141 119.600 -0.241 0.000 2.213 101 M HA -0.029 4.451 4.480 0.000 0.000 0.263 101 M C 2.463 178.731 176.300 -0.053 0.000 1.062 101 M CA 1.919 57.187 55.300 -0.054 0.000 1.105 101 M CB -0.785 31.842 32.600 0.046 0.000 1.385 101 M HN 0.934 nan 8.290 nan 0.000 0.417 102 A N 0.791 123.559 122.820 -0.088 0.000 1.883 102 A HA -0.196 4.125 4.320 0.000 0.000 0.217 102 A C 1.942 179.497 177.584 -0.048 0.000 1.186 102 A CA 1.872 53.880 52.037 -0.048 0.000 0.624 102 A CB -0.666 18.303 19.000 -0.050 0.000 0.822 102 A HN 0.544 nan 8.150 nan 0.000 0.444 103 E N -1.249 118.874 120.200 -0.127 0.000 2.072 103 E HA -0.189 4.161 4.350 0.000 0.000 0.191 103 E C 1.908 178.541 176.600 0.056 0.000 0.985 103 E CA 1.401 57.755 56.400 -0.078 0.000 0.801 103 E CB -0.353 29.256 29.700 -0.152 0.000 0.750 103 E HN 0.752 nan 8.360 nan 0.000 0.452 104 Y N 0.840 121.175 120.300 0.059 0.000 2.181 104 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 104 Y C 2.189 178.120 175.900 0.051 0.000 1.146 104 Y CA 0.642 58.785 58.100 0.072 0.000 1.164 104 Y CB -0.766 37.751 38.460 0.094 0.000 0.982 104 Y HN 0.028 nan 8.280 nan 0.000 0.515 105 L N -0.918 120.419 121.223 0.190 0.000 2.191 105 L HA -0.176 4.164 4.340 0.000 0.000 0.212 105 L C 2.477 179.395 176.870 0.080 0.000 1.103 105 L CA 1.021 55.926 54.840 0.110 0.000 0.769 105 L CB -0.645 41.457 42.059 0.072 0.000 0.908 105 L HN 0.201 nan 8.230 nan 0.000 0.438 106 A N -0.444 122.421 122.820 0.076 0.000 1.975 106 A HA 0.019 4.339 4.320 0.000 0.000 0.215 106 A C 2.106 179.728 177.584 0.064 0.000 1.170 106 A CA 0.847 52.917 52.037 0.054 0.000 0.656 106 A CB -0.149 18.872 19.000 0.036 0.000 0.821 106 A HN 0.370 nan 8.150 nan 0.000 0.449 107 L N -1.133 120.148 121.223 0.096 0.000 2.408 107 L HA 0.126 4.466 4.340 0.000 0.000 0.215 107 L C 1.369 178.295 176.870 0.092 0.000 1.081 107 L CA 0.127 55.022 54.840 0.092 0.000 0.840 107 L CB -0.043 42.086 42.059 0.117 0.000 1.002 107 L HN 0.288 nan 8.230 nan 0.000 0.468 108 S N 0.313 116.077 115.700 0.106 0.000 2.549 108 S HA 0.183 4.653 4.470 0.000 0.000 0.286 108 S C 1.110 175.739 174.600 0.047 0.000 1.314 108 S CA 0.076 58.328 58.200 0.086 0.000 1.062 108 S CB 1.243 64.491 63.200 0.079 0.000 0.865 108 S HN 0.318 nan 8.310 nan 0.000 0.498 109 G N 4.062 112.890 108.800 0.047 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 0.104 174.809 174.900 -0.326 0.000 1.137 109 G CA -0.259 44.815 45.100 -0.044 0.000 0.763 109 G HN 0.678 nan 8.290 nan 0.000 0.549 110 I N 1.755 122.192 120.570 -0.223 0.000 2.354 110 I HA 0.468 4.638 4.170 0.000 0.000 0.292 110 I C 0.449 176.497 176.117 -0.116 0.000 0.989 110 I CA -0.930 60.223 61.300 -0.246 0.000 1.188 110 I CB 1.928 39.843 38.000 -0.142 0.000 1.342 110 I HN 0.022 nan 8.210 nan 0.000 0.457 111 A N 6.440 129.194 122.820 -0.111 0.000 2.401 111 A HA 0.313 4.633 4.320 0.000 0.000 0.259 111 A C 0.138 177.703 177.584 -0.033 0.000 1.103 111 A CA -0.382 51.623 52.037 -0.054 0.000 0.789 111 A CB 0.223 19.197 19.000 -0.045 0.000 1.035 111 A HN 0.744 nan 8.150 nan 0.000 0.491 112 E N 0.626 120.815 120.200 -0.018 0.000 2.373 112 E HA 0.193 4.543 4.350 0.000 0.000 0.263 112 E C -0.552 176.038 176.600 -0.017 0.000 1.073 112 E CA -0.398 55.989 56.400 -0.022 0.000 0.894 112 E CB 0.734 30.429 29.700 -0.008 0.000 1.008 112 E HN 0.635 nan 8.360 nan 0.000 0.420 113 E N 1.059 121.231 120.200 -0.046 0.000 2.180 113 E HA 0.013 4.363 4.350 0.000 0.000 0.283 113 E C 0.361 176.963 176.600 0.003 0.000 1.061 113 E CA 0.019 56.406 56.400 -0.022 0.000 0.861 113 E CB 0.675 30.292 29.700 -0.139 0.000 1.056 113 E HN 0.526 nan 8.360 nan 0.000 0.407 114 T N 0.565 115.134 114.554 0.025 0.000 3.051 114 T HA 0.021 4.371 4.350 0.000 0.000 0.255 114 T C 0.532 175.246 174.700 0.023 0.000 1.085 114 T CA 0.127 62.240 62.100 0.022 0.000 1.109 114 T CB -0.238 68.642 68.868 0.019 0.000 0.921 114 T HN 0.537 nan 8.240 nan 0.000 0.488 115 E N 1.044 121.270 120.200 0.042 0.000 2.283 115 E HA 0.606 4.956 4.350 0.000 0.000 0.271 115 E C -1.032 175.584 176.600 0.027 0.000 1.031 115 E CA -1.051 55.370 56.400 0.035 0.000 0.868 115 E CB 1.093 30.830 29.700 0.061 0.000 1.094 115 E HN -0.031 nan 8.360 nan 0.000 0.401 116 K N 0.458 120.825 120.400 -0.055 0.000 2.280 116 K HA 0.251 4.571 4.320 0.000 0.000 0.234 116 K C -1.219 175.375 176.600 -0.010 0.000 1.028 116 K CA -0.835 55.317 56.287 -0.225 0.000 0.882 116 K CB 1.198 33.379 32.500 -0.532 0.000 1.194 116 K HN 0.742 nan 8.250 nan 0.000 0.458 117 E N 0.909 121.170 120.200 0.102 0.000 5.041 117 E HA -0.228 4.122 4.350 0.000 0.000 0.185 117 E C -1.480 175.319 176.600 0.331 0.000 1.775 117 E CA 0.166 56.708 56.400 0.238 0.000 1.128 117 E CB -0.475 29.271 29.700 0.076 0.000 1.025 117 E HN 0.515 nan 8.360 nan 0.000 0.332 118 I N 3.303 124.127 120.570 0.424 0.000 2.769 118 I HA 0.358 4.528 4.170 0.000 0.000 0.298 118 I C 0.204 176.329 176.117 0.014 0.000 1.128 118 I CA -0.666 60.791 61.300 0.263 0.000 1.031 118 I CB 2.139 40.282 38.000 0.237 0.000 1.235 118 I HN 0.373 nan 8.210 nan 0.000 0.423 119 T N 5.545 120.012 114.554 -0.145 0.000 2.900 119 T HA 0.240 4.590 4.350 0.000 0.000 0.307 119 T C 1.409 175.947 174.700 -0.270 0.000 1.065 119 T CA 0.206 62.066 62.100 -0.401 0.000 1.105 119 T CB 0.559 69.298 68.868 -0.215 0.000 0.979 119 T HN 0.444 nan 8.240 nan 0.000 0.544 120 I N 3.022 123.423 120.570 -0.281 0.000 2.179 120 I HA -0.166 4.004 4.170 0.000 0.000 0.242 120 I C 2.481 178.500 176.117 -0.163 0.000 1.088 120 I CA 1.302 62.498 61.300 -0.174 0.000 1.357 120 I CB -0.345 37.577 38.000 -0.130 0.000 1.051 120 I HN 0.622 nan 8.210 nan 0.000 0.409 121 V N -2.860 116.965 119.914 -0.147 0.000 2.515 121 V HA -0.216 3.904 4.120 0.000 0.000 0.250 121 V C 2.386 178.395 176.094 -0.142 0.000 1.058 121 V CA 2.103 64.327 62.300 -0.126 0.000 1.064 121 V CB -0.764 31.002 31.823 -0.095 0.000 0.675 121 V HN 0.345 nan 8.190 nan 0.000 0.461 122 S N 0.540 116.152 115.700 -0.147 0.000 2.368 122 S HA -0.024 4.446 4.470 0.000 0.000 0.224 122 S C 2.157 176.608 174.600 -0.247 0.000 1.029 122 S CA 1.567 59.680 58.200 -0.145 0.000 0.988 122 S CB -0.507 62.636 63.200 -0.095 0.000 0.838 122 S HN 0.946 nan 8.310 nan 0.000 0.462 123 A N 1.526 124.144 122.820 -0.336 0.000 1.873 123 A HA 0.076 4.396 4.320 0.000 0.000 0.215 123 A C 2.159 179.387 177.584 -0.594 0.000 1.186 123 A CA 1.272 52.888 52.037 -0.701 0.000 0.616 123 A CB -0.812 17.839 19.000 -0.583 0.000 0.823 123 A HN 0.552 nan 8.150 nan 0.000 0.442 124 L N -0.732 120.293 121.223 -0.331 0.000 2.083 124 L HA -0.210 4.130 4.340 0.000 0.000 0.209 124 L C 3.088 179.828 176.870 -0.217 0.000 1.083 124 L CA 1.087 55.789 54.840 -0.230 0.000 0.752 124 L CB -0.644 41.330 42.059 -0.141 0.000 0.899 124 L HN 0.456 nan 8.230 nan 0.000 0.433 125 A N 0.245 122.950 122.820 -0.191 0.000 1.933 125 A HA -0.200 4.120 4.320 0.000 0.000 0.218 125 A C 2.389 179.880 177.584 -0.154 0.000 1.175 125 A CA 1.453 53.406 52.037 -0.140 0.000 0.628 125 A CB -0.421 18.515 19.000 -0.106 0.000 0.814 125 A HN 0.340 nan 8.150 nan 0.000 0.444 126 R N -0.461 119.910 120.500 -0.215 0.000 2.075 126 R HA -0.084 4.256 4.340 0.000 0.000 0.232 126 R C 2.193 178.383 176.300 -0.183 0.000 1.126 126 R CA 1.504 57.503 56.100 -0.169 0.000 0.963 126 R CB -0.672 29.529 30.300 -0.165 0.000 0.858 126 R HN 0.590 nan 8.270 nan 0.000 0.435 127 V N -0.092 119.638 119.914 -0.306 0.000 2.427 127 V HA -0.176 3.944 4.120 0.000 0.000 0.248 127 V C 2.183 177.921 176.094 -0.595 0.000 1.051 127 V CA 1.755 63.774 62.300 -0.469 0.000 1.048 127 V CB -0.479 30.999 31.823 -0.576 0.000 0.666 127 V HN 0.190 nan 8.190 nan 0.000 0.456 128 K N 0.289 120.484 120.400 -0.341 0.000 2.057 128 K HA -0.211 4.109 4.320 0.000 0.000 0.207 128 K C 2.540 179.125 176.600 -0.025 0.000 1.049 128 K CA 1.771 57.972 56.287 -0.142 0.000 0.931 128 K CB -0.283 32.178 32.500 -0.064 0.000 0.714 128 K HN 0.472 nan 8.250 nan 0.000 0.440 129 R N 0.416 120.889 120.500 -0.045 0.000 2.083 129 R HA -0.143 4.197 4.340 0.000 0.000 0.237 129 R C 1.728 178.075 176.300 0.079 0.000 1.137 129 R CA 2.083 58.194 56.100 0.019 0.000 0.951 129 R CB -0.138 30.157 30.300 -0.009 0.000 0.851 129 R HN 0.301 nan 8.270 nan 0.000 0.434 130 D N -0.421 119.999 120.400 0.032 0.000 2.144 130 D HA -0.151 4.489 4.640 0.000 0.000 0.200 130 D C 1.712 178.200 176.300 0.314 0.000 0.978 130 D CA 0.948 55.022 54.000 0.124 0.000 0.833 130 D CB -0.146 40.681 40.800 0.045 0.000 0.961 130 D HN 0.130 nan 8.370 nan 0.000 0.470 131 F N 1.621 121.606 119.950 0.057 0.000 2.134 131 F HA -0.057 4.470 4.527 0.000 0.000 0.299 131 F C 2.324 178.167 175.800 0.071 0.000 1.097 131 F CA 0.669 58.693 58.000 0.039 0.000 1.264 131 F CB -0.808 38.164 39.000 -0.047 0.000 1.001 131 F HN 0.057 nan 8.300 nan 0.000 0.479 132 E N -1.214 119.150 120.200 0.272 0.000 2.072 132 E HA -0.263 4.087 4.350 0.000 0.000 0.191 132 E C 2.064 178.756 176.600 0.154 0.000 0.985 132 E CA 1.343 57.847 56.400 0.174 0.000 0.801 132 E CB -0.554 29.227 29.700 0.136 0.000 0.750 132 E HN 0.499 nan 8.360 nan 0.000 0.452 133 Y N 1.513 121.856 120.300 0.072 0.000 2.145 133 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 133 Y C 1.920 177.824 175.900 0.006 0.000 1.145 133 Y CA 1.371 59.492 58.100 0.036 0.000 1.148 133 Y CB -0.213 38.265 38.460 0.030 0.000 0.981 133 Y HN -0.060 nan 8.280 nan 0.000 0.507 134 L N -0.700 120.555 121.223 0.054 0.000 2.046 134 L HA -0.234 4.106 4.340 0.000 0.000 0.208 134 L C 2.858 179.646 176.870 -0.137 0.000 1.077 134 L CA 1.625 56.364 54.840 -0.168 0.000 0.747 134 L CB -0.811 41.314 42.059 0.109 0.000 0.896 134 L HN 0.290 nan 8.230 nan 0.000 0.432 135 S N -0.592 115.142 115.700 0.057 0.000 2.359 135 S HA -0.217 4.253 4.470 0.000 0.000 0.224 135 S C 2.129 176.738 174.600 0.015 0.000 1.035 135 S CA 2.143 60.401 58.200 0.095 0.000 1.018 135 S CB -0.283 62.961 63.200 0.075 0.000 0.876 135 S HN 0.664 nan 8.310 nan 0.000 0.448 136 T N 0.034 114.549 114.554 -0.063 0.000 2.821 136 T HA 0.013 4.363 4.350 0.000 0.000 0.267 136 T C 2.026 176.650 174.700 -0.127 0.000 1.046 136 T CA 0.597 62.650 62.100 -0.078 0.000 1.139 136 T CB -0.379 68.438 68.868 -0.084 0.000 0.871 136 T HN 0.211 nan 8.240 nan 0.000 0.454 137 R N 0.265 120.595 120.500 -0.284 0.000 2.073 137 R HA 0.062 4.402 4.340 0.000 0.000 0.234 137 R C 2.190 178.442 176.300 -0.080 0.000 1.134 137 R CA 1.132 57.067 56.100 -0.275 0.000 0.952 137 R CB -1.033 28.948 30.300 -0.533 0.000 0.850 137 R HN 0.457 nan 8.270 nan 0.000 0.433 138 F N 1.056 120.931 119.950 -0.124 0.000 2.171 138 F HA -0.100 4.427 4.527 0.000 0.000 0.300 138 F C 2.624 178.382 175.800 -0.071 0.000 1.090 138 F CA 0.998 58.878 58.000 -0.199 0.000 1.293 138 F CB -0.675 38.154 39.000 -0.285 0.000 1.013 138 F HN -0.052 nan 8.300 nan 0.000 0.486 139 S N -0.416 115.356 115.700 0.120 0.000 2.382 139 S HA -0.229 4.241 4.470 0.000 0.000 0.228 139 S C 1.948 176.581 174.600 0.055 0.000 1.027 139 S CA 1.210 59.448 58.200 0.063 0.000 0.991 139 S CB -0.378 62.840 63.200 0.030 0.000 0.823 139 S HN 0.491 nan 8.310 nan 0.000 0.469 140 Q N 0.294 120.124 119.800 0.050 0.000 2.084 140 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 140 Q C 2.276 178.316 176.000 0.067 0.000 0.978 140 Q CA 1.643 57.470 55.803 0.040 0.000 0.844 140 Q CB -0.542 28.206 28.738 0.017 0.000 0.898 140 Q HN 0.463 nan 8.270 nan 0.000 0.426 141 T N 1.312 115.945 114.554 0.132 0.000 2.777 141 T HA -0.208 4.142 4.350 0.000 0.000 0.266 141 T C 1.808 176.570 174.700 0.103 0.000 1.040 141 T CA 1.602 63.797 62.100 0.158 0.000 1.141 141 T CB -0.243 68.838 68.868 0.354 0.000 0.868 141 T HN 0.352 nan 8.240 nan 0.000 0.444 142 Q N 1.630 121.484 119.800 0.089 0.000 2.124 142 Q HA -0.056 4.285 4.340 0.000 0.000 0.202 142 Q C 2.048 178.066 176.000 0.029 0.000 0.977 142 Q CA 1.640 57.469 55.803 0.044 0.000 0.850 142 Q CB -1.136 27.615 28.738 0.021 0.000 0.901 142 Q HN 0.354 nan 8.270 nan 0.000 0.429 143 V N 0.854 120.787 119.914 0.030 0.000 2.295 143 V HA -0.226 3.894 4.120 0.000 0.000 0.246 143 V C 2.470 178.575 176.094 0.018 0.000 1.049 143 V CA 1.789 64.100 62.300 0.018 0.000 1.024 143 V CB -0.625 31.207 31.823 0.016 0.000 0.648 143 V HN 0.412 nan 8.190 nan 0.000 0.447 144 L N 0.028 121.266 121.223 0.025 0.000 2.012 144 L HA -0.190 4.150 4.340 0.000 0.000 0.210 144 L C 2.758 179.639 176.870 0.018 0.000 1.073 144 L CA 1.798 56.650 54.840 0.020 0.000 0.748 144 L CB -0.893 41.180 42.059 0.024 0.000 0.891 144 L HN 0.384 nan 8.230 nan 0.000 0.431 145 A N -0.063 122.771 122.820 0.024 0.000 1.902 145 A HA -0.143 4.177 4.320 0.000 0.000 0.217 145 A C 2.526 180.116 177.584 0.009 0.000 1.181 145 A CA 1.697 53.745 52.037 0.018 0.000 0.623 145 A CB -0.629 18.385 19.000 0.023 0.000 0.818 145 A HN 0.418 nan 8.150 nan 0.000 0.443 146 A N 0.023 122.848 122.820 0.008 0.000 1.877 146 A HA -0.174 4.146 4.320 0.000 0.000 0.216 146 A C 1.898 179.483 177.584 0.002 0.000 1.186 146 A CA 1.602 53.640 52.037 0.003 0.000 0.620 146 A CB -0.564 18.437 19.000 0.001 0.000 0.822 146 A HN 0.631 nan 8.150 nan 0.000 0.443 147 E N 0.235 120.438 120.200 0.004 0.000 2.204 147 E HA -0.107 4.243 4.350 0.000 0.000 0.194 147 E C 1.884 178.485 176.600 0.002 0.000 0.989 147 E CA 1.239 57.640 56.400 0.003 0.000 0.824 147 E CB -0.149 29.553 29.700 0.003 0.000 0.756 147 E HN 0.754 nan 8.360 nan 0.000 0.477 148 S N -0.945 114.757 115.700 0.003 0.000 2.556 148 S HA 0.256 4.726 4.470 0.000 0.000 0.216 148 S C 1.498 176.098 174.600 0.001 0.000 0.970 148 S CA 0.198 58.400 58.200 0.002 0.000 0.912 148 S CB 0.686 63.888 63.200 0.004 0.000 0.790 148 S HN 0.329 nan 8.310 nan 0.000 0.504 149 G N 1.679 110.479 108.800 0.001 0.000 2.162 149 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 149 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 149 G C -0.078 174.821 174.900 -0.001 0.000 0.976 149 G CA 0.168 45.267 45.100 -0.001 0.000 0.655 149 G HN 0.597 nan 8.290 nan 0.000 0.533 150 D N 1.037 121.437 120.400 0.001 0.000 2.600 150 D HA 0.563 5.203 4.640 0.000 0.000 0.226 150 D C 1.768 178.068 176.300 -0.001 0.000 1.119 150 D CA 0.686 54.687 54.000 0.001 0.000 1.051 150 D CB -0.012 40.791 40.800 0.006 0.000 1.106 150 D HN 0.473 nan 8.370 nan 0.000 0.491 151 A N 2.286 125.103 122.820 -0.005 0.000 1.892 151 A HA -0.197 4.123 4.320 0.000 0.000 0.218 151 A C 2.352 179.929 177.584 -0.011 0.000 1.188 151 A CA 1.444 53.476 52.037 -0.008 0.000 0.631 151 A CB -0.528 18.466 19.000 -0.009 0.000 0.822 151 A HN 0.421 nan 8.150 nan 0.000 0.447 152 V N -0.422 119.486 119.914 -0.010 0.000 2.255 152 V HA -0.259 3.861 4.120 0.000 0.000 0.247 152 V C 2.760 178.846 176.094 -0.014 0.000 1.051 152 V CA 2.580 64.872 62.300 -0.013 0.000 1.018 152 V CB -1.313 30.503 31.823 -0.011 0.000 0.641 152 V HN 0.628 nan 8.190 nan 0.000 0.445 153 T N -0.649 113.902 114.554 -0.005 0.000 2.788 153 T HA -0.216 4.134 4.350 0.000 0.000 0.268 153 T C 1.794 176.490 174.700 -0.005 0.000 1.044 153 T CA 1.626 63.727 62.100 0.002 0.000 1.139 153 T CB -0.408 68.471 68.868 0.018 0.000 0.867 153 T HN 0.552 nan 8.240 nan 0.000 0.454 154 D N 1.117 121.513 120.400 -0.007 0.000 2.092 154 D HA -0.082 4.558 4.640 0.000 0.000 0.193 154 D C 2.426 178.707 176.300 -0.032 0.000 0.994 154 D CA 1.653 55.645 54.000 -0.013 0.000 0.828 154 D CB -0.765 40.029 40.800 -0.010 0.000 0.963 154 D HN 0.424 nan 8.370 nan 0.000 0.450 155 G N 0.630 109.410 108.800 -0.034 0.000 2.418 155 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 155 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 155 G C 2.074 176.935 174.900 -0.065 0.000 1.158 155 G CA 0.753 45.825 45.100 -0.045 0.000 0.771 155 G HN 0.383 nan 8.290 nan 0.000 0.545 156 I N 0.134 120.666 120.570 -0.062 0.000 2.142 156 I HA -0.152 4.018 4.170 0.000 0.000 0.240 156 I C 2.564 178.594 176.117 -0.144 0.000 1.078 156 I CA 0.809 62.057 61.300 -0.086 0.000 1.343 156 I CB -0.181 37.782 38.000 -0.062 0.000 1.046 156 I HN 0.084 nan 8.210 nan 0.000 0.405 157 I N 0.400 120.889 120.570 -0.136 0.000 2.315 157 I HA -0.243 3.927 4.170 0.000 0.000 0.248 157 I C 2.530 178.507 176.117 -0.232 0.000 1.117 157 I CA 1.673 62.835 61.300 -0.229 0.000 1.404 157 I CB -0.718 37.223 38.000 -0.098 0.000 1.071 157 I HN 0.155 nan 8.210 nan 0.000 0.419 158 T N 0.037 114.509 114.554 -0.136 0.000 2.788 158 T HA -0.177 4.173 4.350 0.000 0.000 0.268 158 T C 1.558 176.176 174.700 -0.137 0.000 1.044 158 T CA 1.583 63.614 62.100 -0.116 0.000 1.139 158 T CB -0.310 68.514 68.868 -0.073 0.000 0.867 158 T HN 0.291 nan 8.240 nan 0.000 0.454 159 D N 0.940 121.257 120.400 -0.138 0.000 2.123 159 D HA -0.023 4.617 4.640 0.000 0.000 0.196 159 D C 2.031 178.224 176.300 -0.178 0.000 0.992 159 D CA 0.813 54.734 54.000 -0.132 0.000 0.833 159 D CB -0.343 40.390 40.800 -0.112 0.000 0.954 159 D HN 0.374 nan 8.370 nan 0.000 0.455 160 I N 0.138 120.547 120.570 -0.269 0.000 2.252 160 I HA -0.221 3.949 4.170 0.000 0.000 0.245 160 I C 2.133 178.041 176.117 -0.349 0.000 1.102 160 I CA 0.320 61.396 61.300 -0.372 0.000 1.385 160 I CB -0.034 37.574 38.000 -0.654 0.000 1.064 160 I HN 0.010 nan 8.210 nan 0.000 0.414 161 L N 0.797 121.832 121.223 -0.313 0.000 2.079 161 L HA -0.200 4.140 4.340 0.000 0.000 0.210 161 L C 2.587 179.377 176.870 -0.133 0.000 1.081 161 L CA 1.707 56.432 54.840 -0.192 0.000 0.752 161 L CB -1.061 40.921 42.059 -0.129 0.000 0.896 161 L HN 0.189 nan 8.230 nan 0.000 0.433 162 R N -0.874 119.550 120.500 -0.127 0.000 2.073 162 R HA -0.169 4.171 4.340 0.000 0.000 0.234 162 R C 2.251 178.500 176.300 -0.085 0.000 1.134 162 R CA 2.040 58.086 56.100 -0.090 0.000 0.952 162 R CB -0.265 29.987 30.300 -0.079 0.000 0.850 162 R HN 0.567 nan 8.270 nan 0.000 0.433 163 T N -0.998 113.487 114.554 -0.115 0.000 2.867 163 T HA -0.074 4.276 4.350 0.000 0.000 0.268 163 T C 2.055 176.661 174.700 -0.157 0.000 1.057 163 T CA 0.964 62.999 62.100 -0.108 0.000 1.136 163 T CB -0.260 68.536 68.868 -0.119 0.000 0.874 163 T HN 0.203 nan 8.240 nan 0.000 0.466 164 L N 0.883 121.976 121.223 -0.218 0.000 2.056 164 L HA 0.109 4.450 4.340 0.000 0.000 0.207 164 L C 3.186 179.985 176.870 -0.118 0.000 1.078 164 L CA 1.398 56.067 54.840 -0.286 0.000 0.749 164 L CB -1.034 40.890 42.059 -0.225 0.000 0.901 164 L HN 0.503 nan 8.230 nan 0.000 0.433 165 G N -0.272 108.499 108.800 -0.049 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 1.679 176.644 174.900 0.108 0.000 1.154 165 G CA 0.864 45.979 45.100 0.026 0.000 0.767 165 G HN 0.274 nan 8.290 nan 0.000 0.552 166 K N 0.461 120.918 120.400 0.096 0.000 2.057 166 K HA 0.084 4.404 4.320 0.000 0.000 0.206 166 K C 2.807 179.569 176.600 0.270 0.000 1.050 166 K CA 1.162 57.584 56.287 0.226 0.000 0.935 166 K CB -0.274 32.317 32.500 0.152 0.000 0.715 166 K HN 0.211 nan 8.250 nan 0.000 0.439 167 A N 1.289 124.188 122.820 0.132 0.000 1.898 167 A HA -0.105 4.215 4.320 0.000 0.000 0.216 167 A C 2.063 179.766 177.584 0.199 0.000 1.181 167 A CA 1.263 53.396 52.037 0.159 0.000 0.620 167 A CB -0.515 18.473 19.000 -0.020 0.000 0.819 167 A HN 0.324 nan 8.150 nan 0.000 0.442 168 I N -2.134 118.547 120.570 0.185 0.000 2.226 168 I HA -0.278 3.892 4.170 0.000 0.000 0.245 168 I C 2.433 178.659 176.117 0.182 0.000 1.100 168 I CA 1.724 63.145 61.300 0.200 0.000 1.374 168 I CB -0.347 37.756 38.000 0.172 0.000 1.057 168 I HN 0.757 nan 8.210 nan 0.000 0.413 169 W N 1.626 122.958 121.300 0.054 0.000 2.355 169 W HA -0.215 4.445 4.660 0.000 0.000 0.309 169 W C 2.370 178.918 176.519 0.049 0.000 1.206 169 W CA 1.455 58.825 57.345 0.041 0.000 1.284 169 W CB -0.355 29.120 29.460 0.025 0.000 1.145 169 W HN -0.025 nan 8.180 nan 0.000 0.502 170 M N 0.113 119.495 119.600 -0.362 0.000 2.117 170 M HA -0.223 4.257 4.480 0.000 0.000 0.262 170 M C 2.235 178.344 176.300 -0.319 0.000 1.065 170 M CA 1.761 56.699 55.300 -0.604 0.000 1.114 170 M CB -0.938 31.497 32.600 -0.275 0.000 1.361 170 M HN 0.091 nan 8.290 nan 0.000 0.408 171 L N -0.520 120.644 121.223 -0.099 0.000 2.046 171 L HA -0.145 4.195 4.340 0.000 0.000 0.208 171 L C 2.675 179.489 176.870 -0.094 0.000 1.077 171 L CA 1.366 56.175 54.840 -0.051 0.000 0.747 171 L CB -1.201 40.871 42.059 0.022 0.000 0.896 171 L HN 0.404 nan 8.230 nan 0.000 0.432 172 G N -0.564 108.182 108.800 -0.090 0.000 2.418 172 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 172 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 172 G C 1.748 176.579 174.900 -0.115 0.000 1.158 172 G CA 0.801 45.861 45.100 -0.065 0.000 0.771 172 G HN 0.477 nan 8.290 nan 0.000 0.545 173 A N 0.448 123.119 122.820 -0.247 0.000 1.930 173 A HA -0.016 4.304 4.320 0.000 0.000 0.217 173 A C 2.598 180.079 177.584 -0.172 0.000 1.175 173 A CA 2.568 54.459 52.037 -0.244 0.000 0.627 173 A CB -0.952 17.765 19.000 -0.472 0.000 0.815 173 A HN 0.534 nan 8.150 nan 0.000 0.443 174 T N -2.049 112.398 114.554 -0.177 0.000 3.023 174 T HA 0.104 4.454 4.350 0.000 0.000 0.266 174 T C 1.574 176.220 174.700 -0.090 0.000 1.093 174 T CA 1.184 63.209 62.100 -0.125 0.000 1.129 174 T CB -0.315 68.481 68.868 -0.120 0.000 0.899 174 T HN 0.293 nan 8.240 nan 0.000 0.491 175 L N -0.090 121.082 121.223 -0.084 0.000 2.477 175 L HA 0.346 4.686 4.340 0.000 0.000 0.220 175 L C 1.382 178.223 176.870 -0.049 0.000 1.106 175 L CA -0.145 54.656 54.840 -0.065 0.000 0.851 175 L CB -0.148 41.873 42.059 -0.063 0.000 0.994 175 L HN 0.188 nan 8.230 nan 0.000 0.462 176 K N 1.678 122.050 120.400 -0.047 0.000 2.484 176 K HA 0.261 4.581 4.320 0.000 0.000 0.280 176 K C -0.081 176.505 176.600 -0.025 0.000 1.013 176 K CA 0.021 56.291 56.287 -0.029 0.000 1.029 176 K CB 0.764 33.251 32.500 -0.023 0.000 0.902 176 K HN 0.078 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.810 122.820 -0.016 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 177 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486