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_D 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 0.000 177.300 177.300 -0.001 0.000 1.155 27 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 27 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 28 D N 2.195 122.594 120.400 -0.001 0.000 2.156 28 D HA -0.177 4.463 4.640 0.001 0.000 0.190 28 D C 1.753 178.052 176.300 -0.001 0.000 0.998 28 D CA 2.444 56.444 54.000 -0.001 0.000 0.842 28 D CB 0.013 40.813 40.800 -0.001 0.000 0.974 28 D HN 0.354 nan 8.370 nan 0.000 0.447 29 A N -0.685 122.134 122.820 -0.001 0.000 2.169 29 A HA 0.053 4.373 4.320 0.001 0.000 0.212 29 A C 2.092 179.675 177.584 -0.002 0.000 1.153 29 A CA 0.741 52.777 52.037 -0.002 0.000 0.756 29 A CB -0.319 18.680 19.000 -0.002 0.000 0.813 29 A HN 0.197 nan 8.150 nan 0.000 0.471 30 R N -0.421 120.078 120.500 -0.002 0.000 2.127 30 R HA 0.072 4.412 4.340 0.001 0.000 0.217 30 R C 2.162 178.461 176.300 -0.002 0.000 1.074 30 R CA 1.138 57.237 56.100 -0.002 0.000 0.991 30 R CB -0.248 30.051 30.300 -0.002 0.000 0.895 30 R HN 0.390 nan 8.270 nan 0.000 0.450 31 A N 1.861 124.680 122.820 -0.001 0.000 1.898 31 A HA -0.133 4.188 4.320 0.001 0.000 0.216 31 A C 2.145 179.729 177.584 0.000 0.000 1.181 31 A CA 1.480 53.517 52.037 0.000 0.000 0.620 31 A CB -0.681 18.320 19.000 0.001 0.000 0.819 31 A HN 0.560 nan 8.150 nan 0.000 0.442 32 I N -2.323 118.247 120.570 -0.000 0.000 2.264 32 I HA -0.136 4.035 4.170 0.001 0.000 0.248 32 I C 2.368 178.483 176.117 -0.003 0.000 1.111 32 I CA 1.674 62.973 61.300 -0.001 0.000 1.382 32 I CB -0.520 37.480 38.000 -0.001 0.000 1.060 32 I HN 0.179 nan 8.210 nan 0.000 0.418 33 A N 1.343 124.161 122.820 -0.005 0.000 1.898 33 A HA 0.054 4.375 4.320 0.001 0.000 0.216 33 A C 2.579 180.156 177.584 -0.011 0.000 1.181 33 A CA 1.802 53.834 52.037 -0.007 0.000 0.620 33 A CB -1.047 17.949 19.000 -0.006 0.000 0.819 33 A HN 0.618 nan 8.150 nan 0.000 0.442 34 A N -0.071 122.743 122.820 -0.010 0.000 1.898 34 A HA -0.052 4.269 4.320 0.001 0.000 0.216 34 A C 2.117 179.690 177.584 -0.019 0.000 1.181 34 A CA 1.471 53.499 52.037 -0.014 0.000 0.620 34 A CB -0.575 18.420 19.000 -0.008 0.000 0.819 34 A HN 0.484 nan 8.150 nan 0.000 0.442 35 I N -0.655 119.910 120.570 -0.008 0.000 2.226 35 I HA -0.314 3.857 4.170 0.001 0.000 0.245 35 I C 2.459 178.568 176.117 -0.014 0.000 1.100 35 I CA 1.070 62.369 61.300 -0.001 0.000 1.374 35 I CB -0.424 37.584 38.000 0.013 0.000 1.057 35 I HN 0.373 nan 8.210 nan 0.000 0.413 36 C N 0.369 119.661 119.300 -0.014 0.000 2.425 36 C HA -0.155 4.305 4.460 0.001 0.000 0.277 36 C C 2.771 177.737 174.990 -0.039 0.000 1.280 36 C CA 0.873 59.880 59.018 -0.018 0.000 1.744 36 C CB -0.875 26.858 27.740 -0.012 0.000 1.989 36 C HN 0.479 nan 8.230 nan 0.000 0.491 37 E N 0.564 120.737 120.200 -0.045 0.000 2.077 37 E HA -0.149 4.201 4.350 0.001 0.000 0.193 37 E C 2.361 178.890 176.600 -0.117 0.000 0.989 37 E CA 1.330 57.695 56.400 -0.058 0.000 0.800 37 E CB -0.296 29.378 29.700 -0.044 0.000 0.746 37 E HN 0.519 nan 8.360 nan 0.000 0.452 38 Q N -0.425 119.282 119.800 -0.154 0.000 2.046 38 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 38 Q C 2.164 177.825 176.000 -0.565 0.000 0.975 38 Q CA 0.850 56.451 55.803 -0.337 0.000 0.836 38 Q CB -0.356 28.252 28.738 -0.216 0.000 0.896 38 Q HN 0.270 nan 8.270 nan 0.000 0.428 39 L N 0.738 121.822 121.223 -0.231 0.000 2.042 39 L HA -0.182 4.158 4.340 0.001 0.000 0.210 39 L C 2.446 179.282 176.870 -0.057 0.000 1.076 39 L CA 1.663 56.469 54.840 -0.058 0.000 0.749 39 L CB -0.700 41.379 42.059 0.034 0.000 0.893 39 L HN 0.144 nan 8.230 nan 0.000 0.432 40 R N -1.110 119.352 120.500 -0.064 0.000 2.091 40 R HA -0.223 4.118 4.340 0.001 0.000 0.238 40 R C 2.244 178.544 176.300 0.000 0.000 1.136 40 R CA 1.563 57.658 56.100 -0.009 0.000 0.959 40 R CB -0.334 29.964 30.300 -0.003 0.000 0.856 40 R HN 0.509 nan 8.270 nan 0.000 0.437 41 Q N -0.183 119.562 119.800 -0.092 0.000 2.079 41 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 41 Q C 1.681 177.683 176.000 0.004 0.000 0.974 41 Q CA 1.317 57.084 55.803 -0.061 0.000 0.840 41 Q CB 0.090 28.745 28.738 -0.138 0.000 0.898 41 Q HN 0.488 nan 8.270 nan 0.000 0.430 42 H N -0.333 118.730 119.070 -0.012 0.000 2.352 42 H HA -0.106 4.450 4.556 0.001 0.000 0.299 42 H C 2.283 177.652 175.328 0.069 0.000 1.097 42 H CA 1.531 57.568 56.048 -0.018 0.000 1.311 42 H CB -0.556 29.265 29.762 0.099 0.000 1.377 42 H HN 0.117 nan 8.280 nan 0.000 0.504 43 V N 1.203 121.217 119.914 0.166 0.000 2.287 43 V HA -0.269 3.851 4.120 0.001 0.000 0.248 43 V C 2.792 178.888 176.094 0.004 0.000 1.053 43 V CA 1.708 64.045 62.300 0.062 0.000 1.027 43 V CB -1.132 30.662 31.823 -0.048 0.000 0.646 43 V HN 0.508 nan 8.190 nan 0.000 0.447 44 A N -0.092 122.737 122.820 0.015 0.000 1.883 44 A HA -0.267 4.054 4.320 0.001 0.000 0.217 44 A C 2.025 179.587 177.584 -0.036 0.000 1.186 44 A CA 2.131 54.146 52.037 -0.036 0.000 0.624 44 A CB -0.688 18.432 19.000 0.199 0.000 0.822 44 A HN 0.551 nan 8.150 nan 0.000 0.444 45 D N -0.281 120.163 120.400 0.073 0.000 2.117 45 D HA -0.110 4.531 4.640 0.001 0.000 0.197 45 D C 1.837 178.198 176.300 0.101 0.000 0.987 45 D CA 0.889 54.953 54.000 0.106 0.000 0.829 45 D CB -0.331 40.580 40.800 0.185 0.000 0.961 45 D HN 0.223 nan 8.370 nan 0.000 0.460 46 L N 0.963 122.275 121.223 0.149 0.000 2.046 46 L HA -0.046 4.294 4.340 0.001 0.000 0.208 46 L C 2.547 179.429 176.870 0.020 0.000 1.077 46 L CA 1.609 56.561 54.840 0.187 0.000 0.747 46 L CB -1.527 40.742 42.059 0.349 0.000 0.896 46 L HN 0.059 nan 8.230 nan 0.000 0.432 47 G N -1.229 107.488 108.800 -0.138 0.000 2.446 47 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 47 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 47 G C 1.704 176.505 174.900 -0.164 0.000 1.168 47 G CA 1.079 45.906 45.100 -0.456 0.000 0.771 47 G HN 0.290 nan 8.290 nan 0.000 0.551 48 V N 0.696 120.564 119.914 -0.076 0.000 2.358 48 V HA -0.066 4.055 4.120 0.001 0.000 0.246 48 V C 2.719 178.817 176.094 0.006 0.000 1.047 48 V CA 1.259 63.558 62.300 -0.002 0.000 1.035 48 V CB -0.365 31.470 31.823 0.020 0.000 0.658 48 V HN 0.342 nan 8.190 nan 0.000 0.452 49 L N -1.131 120.119 121.223 0.045 0.000 2.083 49 L HA -0.223 4.118 4.340 0.001 0.000 0.209 49 L C 2.492 179.410 176.870 0.080 0.000 1.083 49 L CA 2.056 56.946 54.840 0.082 0.000 0.752 49 L CB -0.433 41.730 42.059 0.173 0.000 0.899 49 L HN 0.464 nan 8.230 nan 0.000 0.433 50 Y N 0.747 121.013 120.300 -0.056 0.000 2.114 50 Y HA -0.320 4.230 4.550 0.001 0.000 0.282 50 Y C 2.328 178.175 175.900 -0.088 0.000 1.165 50 Y CA 2.086 60.139 58.100 -0.078 0.000 1.148 50 Y CB -0.266 38.045 38.460 -0.248 0.000 0.972 50 Y HN 0.107 nan 8.280 nan 0.000 0.504 51 I N -0.244 120.221 120.570 -0.175 0.000 2.500 51 I HA -0.221 3.949 4.170 0.001 0.000 0.252 51 I C 2.494 178.447 176.117 -0.273 0.000 1.142 51 I CA 1.165 62.281 61.300 -0.306 0.000 1.451 51 I CB -0.362 37.550 38.000 -0.148 0.000 1.093 51 I HN 0.139 nan 8.210 nan 0.000 0.430 52 K N 1.352 121.632 120.400 -0.201 0.000 2.057 52 K HA -0.150 4.170 4.320 0.001 0.000 0.207 52 K C 2.134 178.481 176.600 -0.422 0.000 1.049 52 K CA 1.300 57.409 56.287 -0.296 0.000 0.931 52 K CB -0.016 32.373 32.500 -0.185 0.000 0.714 52 K HN 0.249 nan 8.250 nan 0.000 0.440 53 L N -0.169 120.929 121.223 -0.208 0.000 2.131 53 L HA -0.189 4.152 4.340 0.001 0.000 0.210 53 L C 2.149 178.866 176.870 -0.256 0.000 1.092 53 L CA 1.231 56.022 54.840 -0.082 0.000 0.759 53 L CB -0.432 41.677 42.059 0.084 0.000 0.903 53 L HN 0.290 nan 8.230 nan 0.000 0.435 54 H N -0.926 117.748 119.070 -0.660 0.000 2.389 54 H HA -0.133 4.424 4.556 0.001 0.000 0.299 54 H C 2.222 176.896 175.328 -1.089 0.000 1.081 54 H CA 1.362 56.718 56.048 -1.153 0.000 1.345 54 H CB -0.085 28.679 29.762 -1.663 0.000 1.393 54 H HN 0.233 nan 8.280 nan 0.000 0.520 55 N N 0.236 118.619 118.700 -0.528 0.000 2.036 55 N HA -0.211 4.529 4.740 0.001 0.000 0.195 55 N C 1.394 176.872 175.510 -0.055 0.000 1.037 55 N CA 1.630 54.573 53.050 -0.178 0.000 0.855 55 N CB -0.305 38.046 38.487 -0.226 0.000 1.033 55 N HN 0.300 nan 8.380 nan 0.000 0.423 56 Y N 0.415 120.728 120.300 0.021 0.000 2.181 56 Y HA -0.127 4.424 4.550 0.001 0.000 0.288 56 Y C 2.591 178.523 175.900 0.052 0.000 1.146 56 Y CA 1.268 59.407 58.100 0.066 0.000 1.164 56 Y CB -1.391 37.081 38.460 0.020 0.000 0.982 56 Y HN 0.377 nan 8.280 nan 0.000 0.515 57 H N -0.974 118.065 119.070 -0.052 0.000 2.353 57 H HA -0.228 4.329 4.556 0.001 0.000 0.298 57 H C 1.534 176.946 175.328 0.140 0.000 1.103 57 H CA 2.463 58.420 56.048 -0.152 0.000 1.293 57 H CB -0.287 29.192 29.762 -0.471 0.000 1.372 57 H HN 0.227 nan 8.280 nan 0.000 0.501 58 W N -0.574 120.751 121.300 0.042 0.000 2.539 58 W HA 0.075 4.735 4.660 0.001 0.000 0.281 58 W C 1.505 177.964 176.519 -0.100 0.000 1.220 58 W CA 0.912 58.189 57.345 -0.113 0.000 1.332 58 W CB -0.734 28.475 29.460 -0.418 0.000 1.095 58 W HN 0.489 nan 8.180 nan 0.000 0.571 59 H N -0.379 118.975 119.070 0.473 0.000 2.586 59 H HA 0.155 4.712 4.556 0.001 0.000 0.273 59 H C 1.087 176.648 175.328 0.389 0.000 0.997 59 H CA -0.236 56.036 56.048 0.374 0.000 1.177 59 H CB 0.156 30.106 29.762 0.313 0.000 1.471 59 H HN -0.084 nan 8.280 nan 0.000 0.538 60 I N -0.742 120.119 120.570 0.485 0.000 3.004 60 I HA 0.226 4.396 4.170 0.001 0.000 0.287 60 I C -0.428 175.988 176.117 0.498 0.000 1.144 60 I CA -0.854 60.679 61.300 0.388 0.000 1.353 60 I CB 0.448 38.600 38.000 0.254 0.000 1.417 60 I HN 0.005 nan 8.210 nan 0.000 0.602 61 Y N 0.862 121.305 120.300 0.237 0.000 2.624 61 Y HA 0.880 5.430 4.550 0.001 0.000 0.334 61 Y C -0.473 175.503 175.900 0.127 0.000 1.155 61 Y CA -0.656 57.525 58.100 0.136 0.000 1.046 61 Y CB 1.123 39.598 38.460 0.025 0.000 1.316 61 Y HN 1.162 nan 8.280 nan 0.000 0.457 62 G N 1.570 110.482 108.800 0.186 0.000 2.326 62 G HA2 0.070 4.031 3.960 0.001 0.000 0.413 62 G HA3 0.070 4.031 3.960 0.001 0.000 0.413 62 G C -0.639 174.329 174.900 0.113 0.000 1.444 62 G CA -0.445 44.699 45.100 0.074 0.000 1.002 62 G HN 0.869 nan 8.290 nan 0.000 0.649 63 I N 0.336 120.946 120.570 0.068 0.000 2.315 63 I HA -0.086 4.084 4.170 0.001 0.000 0.251 63 I C 2.098 178.258 176.117 0.071 0.000 1.125 63 I CA 1.867 63.205 61.300 0.063 0.000 1.392 63 I CB -0.484 37.536 38.000 0.033 0.000 1.065 63 I HN 0.680 nan 8.210 nan 0.000 0.424 64 E N -0.528 119.703 120.200 0.052 0.000 2.476 64 E HA -0.085 4.265 4.350 0.001 0.000 0.191 64 E C 1.477 178.101 176.600 0.040 0.000 1.064 64 E CA -0.172 56.242 56.400 0.024 0.000 0.866 64 E CB -0.556 29.131 29.700 -0.022 0.000 0.952 64 E HN 0.323 nan 8.360 nan 0.000 0.492 65 F N 2.374 122.310 119.950 -0.024 0.000 2.039 65 F HA -0.425 4.103 4.527 0.001 0.000 0.296 65 F C 2.119 177.916 175.800 -0.004 0.000 1.119 65 F CA 2.270 60.260 58.000 -0.016 0.000 1.211 65 F CB -0.132 38.855 39.000 -0.021 0.000 0.956 65 F HN -0.038 nan 8.300 nan 0.000 0.496 66 K N -0.577 119.763 120.400 -0.099 0.000 2.044 66 K HA -0.299 4.021 4.320 0.001 0.000 0.210 66 K C 2.064 178.558 176.600 -0.176 0.000 1.049 66 K CA 2.089 58.270 56.287 -0.177 0.000 0.927 66 K CB -0.228 32.282 32.500 0.016 0.000 0.713 66 K HN 0.353 nan 8.250 nan 0.000 0.443 67 Q N 0.027 119.754 119.800 -0.122 0.000 2.050 67 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 67 Q C 2.073 177.970 176.000 -0.172 0.000 0.980 67 Q CA 1.542 57.272 55.803 -0.121 0.000 0.840 67 Q CB -0.186 28.498 28.738 -0.089 0.000 0.898 67 Q HN 0.142 nan 8.270 nan 0.000 0.424 68 V N -0.137 119.664 119.914 -0.190 0.000 2.453 68 V HA -0.243 3.878 4.120 0.001 0.000 0.247 68 V C 2.087 178.038 176.094 -0.237 0.000 1.048 68 V CA 1.936 64.116 62.300 -0.199 0.000 1.049 68 V CB -0.635 31.097 31.823 -0.152 0.000 0.672 68 V HN 0.442 nan 8.190 nan 0.000 0.457 69 H N 0.933 119.704 119.070 -0.499 0.000 2.319 69 H HA -0.196 4.361 4.556 0.001 0.000 0.299 69 H C 2.274 177.465 175.328 -0.228 0.000 1.092 69 H CA 2.418 58.127 56.048 -0.565 0.000 1.302 69 H CB 0.038 29.164 29.762 -1.061 0.000 1.373 69 H HN 0.520 nan 8.280 nan 0.000 0.497 70 E N -0.604 119.473 120.200 -0.205 0.000 2.107 70 E HA -0.100 4.251 4.350 0.001 0.000 0.191 70 E C 2.154 178.561 176.600 -0.322 0.000 0.982 70 E CA 0.797 57.067 56.400 -0.217 0.000 0.809 70 E CB -0.068 29.551 29.700 -0.135 0.000 0.756 70 E HN 0.344 nan 8.360 nan 0.000 0.459 71 L N 0.865 121.883 121.223 -0.341 0.000 2.012 71 L HA -0.188 4.153 4.340 0.001 0.000 0.210 71 L C 1.931 178.388 176.870 -0.688 0.000 1.073 71 L CA 1.498 56.026 54.840 -0.519 0.000 0.748 71 L CB -0.398 41.376 42.059 -0.475 0.000 0.891 71 L HN 0.119 nan 8.230 nan 0.000 0.431 72 L N -0.003 120.963 121.223 -0.428 0.000 2.079 72 L HA -0.230 4.111 4.340 0.001 0.000 0.210 72 L C 2.633 179.187 176.870 -0.527 0.000 1.081 72 L CA 2.023 56.708 54.840 -0.258 0.000 0.752 72 L CB -1.410 40.618 42.059 -0.051 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 E N -0.334 119.379 120.200 -0.812 0.000 2.072 73 E HA -0.216 4.134 4.350 0.001 0.000 0.191 73 E C 1.954 177.943 176.600 -1.018 0.000 0.985 73 E CA 1.107 56.578 56.400 -1.547 0.000 0.801 73 E CB 0.050 29.119 29.700 -1.050 0.000 0.750 73 E HN 0.529 nan 8.360 nan 0.000 0.452 74 E N -0.533 119.325 120.200 -0.571 0.000 2.085 74 E HA -0.217 4.133 4.350 0.001 0.000 0.194 74 E C 1.970 178.493 176.600 -0.128 0.000 0.994 74 E CA 1.331 57.536 56.400 -0.324 0.000 0.801 74 E CB -0.165 29.353 29.700 -0.303 0.000 0.743 74 E HN 0.376 nan 8.360 nan 0.000 0.453 75 Y N -0.114 120.089 120.300 -0.161 0.000 2.114 75 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 75 Y C 2.378 178.331 175.900 0.088 0.000 1.143 75 Y CA 1.263 59.384 58.100 0.035 0.000 1.135 75 Y CB -1.287 37.269 38.460 0.159 0.000 0.980 75 Y HN 0.309 nan 8.280 nan 0.000 0.499 76 Y N -1.828 118.547 120.300 0.126 0.000 2.439 76 Y HA 0.052 4.603 4.550 0.001 0.000 0.292 76 Y C 2.099 178.126 175.900 0.212 0.000 1.130 76 Y CA 0.156 58.316 58.100 0.099 0.000 1.254 76 Y CB -1.555 36.753 38.460 -0.254 0.000 1.000 76 Y HN -0.115 nan 8.280 nan 0.000 0.554 77 V N -0.009 120.046 119.914 0.236 0.000 2.379 77 V HA -0.240 3.881 4.120 0.001 0.000 0.245 77 V C 2.732 178.930 176.094 0.172 0.000 1.044 77 V CA 2.050 64.484 62.300 0.223 0.000 1.036 77 V CB -0.771 31.071 31.823 0.031 0.000 0.664 77 V HN 0.592 nan 8.190 nan 0.000 0.453 78 S N -0.530 115.250 115.700 0.134 0.000 2.368 78 S HA -0.155 4.315 4.470 0.001 0.000 0.224 78 S C 1.998 176.665 174.600 0.113 0.000 1.029 78 S CA 1.799 60.058 58.200 0.098 0.000 0.988 78 S CB -0.131 63.122 63.200 0.089 0.000 0.838 78 S HN 0.302 nan 8.310 nan 0.000 0.462 79 V N 0.865 120.892 119.914 0.189 0.000 2.343 79 V HA -0.110 4.011 4.120 0.001 0.000 0.247 79 V C 2.730 178.939 176.094 0.191 0.000 1.051 79 V CA 2.262 64.684 62.300 0.203 0.000 1.036 79 V CB -1.067 30.933 31.823 0.296 0.000 0.654 79 V HN 0.585 nan 8.190 nan 0.000 0.451 80 T N -1.216 113.446 114.554 0.180 0.000 2.962 80 T HA -0.168 4.183 4.350 0.001 0.000 0.270 80 T C 1.827 176.609 174.700 0.137 0.000 1.088 80 T CA 1.571 63.677 62.100 0.011 0.000 1.127 80 T CB -0.069 68.669 68.868 -0.216 0.000 0.883 80 T HN 0.657 nan 8.240 nan 0.000 0.493 81 E N 0.084 120.355 120.200 0.118 0.000 2.046 81 E HA -0.044 4.307 4.350 0.001 0.000 0.190 81 E C 2.365 179.010 176.600 0.076 0.000 0.982 81 E CA 0.929 57.379 56.400 0.083 0.000 0.800 81 E CB -0.234 29.498 29.700 0.052 0.000 0.756 81 E HN 0.512 nan 8.360 nan 0.000 0.449 82 A N 0.747 123.610 122.820 0.072 0.000 1.933 82 A HA -0.178 4.143 4.320 0.001 0.000 0.218 82 A C 1.989 179.640 177.584 0.112 0.000 1.175 82 A CA 1.260 53.319 52.037 0.036 0.000 0.628 82 A CB -0.919 18.078 19.000 -0.005 0.000 0.814 82 A HN 0.514 nan 8.150 nan 0.000 0.444 83 F N 1.155 121.106 119.950 0.002 0.000 2.065 83 F HA -0.261 4.267 4.527 0.001 0.000 0.298 83 F C 1.835 177.629 175.800 -0.010 0.000 1.112 83 F CA 2.456 60.450 58.000 -0.010 0.000 1.212 83 F CB -0.516 38.440 39.000 -0.074 0.000 0.975 83 F HN 0.359 nan 8.300 nan 0.000 0.476 84 D N -0.930 119.508 120.400 0.063 0.000 2.149 84 D HA -0.148 4.493 4.640 0.001 0.000 0.201 84 D C 2.357 178.612 176.300 -0.075 0.000 0.972 84 D CA 1.902 55.861 54.000 -0.067 0.000 0.835 84 D CB -0.209 40.620 40.800 0.048 0.000 0.966 84 D HN 0.455 nan 8.370 nan 0.000 0.476 85 T N -1.566 112.969 114.554 -0.032 0.000 2.821 85 T HA -0.082 4.268 4.350 0.001 0.000 0.267 85 T C 2.191 176.865 174.700 -0.044 0.000 1.046 85 T CA 0.707 62.785 62.100 -0.036 0.000 1.139 85 T CB -0.508 68.341 68.868 -0.033 0.000 0.871 85 T HN 0.166 nan 8.240 nan 0.000 0.454 86 I N 1.650 122.197 120.570 -0.039 0.000 2.252 86 I HA -0.030 4.140 4.170 0.001 0.000 0.245 86 I C 3.220 179.310 176.117 -0.046 0.000 1.102 86 I CA 1.050 62.346 61.300 -0.006 0.000 1.385 86 I CB -0.588 37.458 38.000 0.077 0.000 1.064 86 I HN 0.359 nan 8.210 nan 0.000 0.414 87 A N 0.519 123.253 122.820 -0.142 0.000 1.908 87 A HA -0.226 4.094 4.320 0.001 0.000 0.218 87 A C 2.172 179.697 177.584 -0.098 0.000 1.181 87 A CA 1.661 53.595 52.037 -0.171 0.000 0.627 87 A CB -0.553 18.240 19.000 -0.345 0.000 0.818 87 A HN 0.452 nan 8.150 nan 0.000 0.445 88 E N -1.081 119.069 120.200 -0.084 0.000 2.204 88 E HA -0.180 4.171 4.350 0.001 0.000 0.194 88 E C 2.226 178.807 176.600 -0.032 0.000 0.989 88 E CA 0.946 57.315 56.400 -0.051 0.000 0.824 88 E CB -0.101 29.575 29.700 -0.041 0.000 0.756 88 E HN 0.435 nan 8.360 nan 0.000 0.477 89 R N 1.329 121.813 120.500 -0.027 0.000 2.092 89 R HA -0.107 4.233 4.340 0.001 0.000 0.231 89 R C 2.091 178.385 176.300 -0.009 0.000 1.119 89 R CA 0.798 56.890 56.100 -0.013 0.000 0.970 89 R CB -0.746 29.553 30.300 -0.003 0.000 0.864 89 R HN 0.144 nan 8.270 nan 0.000 0.440 90 L N 0.323 121.539 121.223 -0.012 0.000 2.042 90 L HA -0.069 4.271 4.340 0.001 0.000 0.210 90 L C 2.000 178.861 176.870 -0.014 0.000 1.076 90 L CA 1.722 56.556 54.840 -0.010 0.000 0.749 90 L CB -0.577 41.473 42.059 -0.016 0.000 0.893 90 L HN 0.272 nan 8.230 nan 0.000 0.432 91 L N -1.260 119.951 121.223 -0.021 0.000 2.046 91 L HA -0.257 4.084 4.340 0.001 0.000 0.208 91 L C 2.576 179.438 176.870 -0.013 0.000 1.077 91 L CA 1.375 56.204 54.840 -0.018 0.000 0.747 91 L CB -0.613 41.433 42.059 -0.022 0.000 0.896 91 L HN 0.377 nan 8.230 nan 0.000 0.432 92 Q N -0.060 119.733 119.800 -0.012 0.000 2.170 92 Q HA -0.147 4.194 4.340 0.001 0.000 0.203 92 Q C 2.080 178.075 176.000 -0.007 0.000 0.976 92 Q CA 1.096 56.893 55.803 -0.009 0.000 0.858 92 Q CB -0.112 28.620 28.738 -0.010 0.000 0.907 92 Q HN 0.527 nan 8.270 nan 0.000 0.433 93 L N -0.430 120.789 121.223 -0.006 0.000 2.610 93 L HA 0.055 4.396 4.340 0.001 0.000 0.232 93 L C 1.074 177.941 176.870 -0.005 0.000 1.149 93 L CA 0.494 55.331 54.840 -0.004 0.000 0.872 93 L CB -0.280 41.778 42.059 -0.002 0.000 0.992 93 L HN 0.488 nan 8.230 nan 0.000 0.447 94 G N -0.507 108.290 108.800 -0.006 0.000 2.175 94 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 94 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 94 G C 0.313 175.210 174.900 -0.006 0.000 0.982 94 G CA 0.051 45.147 45.100 -0.006 0.000 0.641 94 G HN 0.513 nan 8.290 nan 0.000 0.527 95 A N -0.540 122.275 122.820 -0.007 0.000 2.248 95 A HA 0.847 5.168 4.320 0.001 0.000 0.316 95 A C 0.231 177.810 177.584 -0.009 0.000 1.101 95 A CA -0.284 51.749 52.037 -0.007 0.000 0.875 95 A CB 0.715 19.711 19.000 -0.007 0.000 1.207 95 A HN 0.414 nan 8.150 nan 0.000 0.504 96 Q N -0.272 119.524 119.800 -0.008 0.000 2.309 96 Q HA 0.577 4.917 4.340 0.001 0.000 0.264 96 Q C -0.474 175.522 176.000 -0.007 0.000 1.008 96 Q CA -0.745 55.052 55.803 -0.009 0.000 0.853 96 Q CB 2.092 30.826 28.738 -0.008 0.000 1.314 96 Q HN 0.826 nan 8.270 nan 0.000 0.448 97 A N 3.304 126.118 122.820 -0.010 0.000 2.327 97 A HA 0.515 4.835 4.320 0.001 0.000 0.283 97 A C -2.107 175.491 177.584 0.024 0.000 1.127 97 A CA -1.345 50.690 52.037 -0.003 0.000 0.810 97 A CB -0.089 18.887 19.000 -0.039 0.000 1.066 97 A HN 0.457 nan 8.150 nan 0.000 0.492 98 P HA 0.278 nan 4.420 nan 0.000 0.267 98 P C -0.444 176.894 177.300 0.063 0.000 1.205 98 P CA 0.293 63.436 63.100 0.071 0.000 0.765 98 P CB 1.141 32.957 31.700 0.193 0.000 0.828 99 A N 2.302 125.054 122.820 -0.114 0.000 3.308 99 A HA 0.528 4.849 4.320 0.001 0.000 0.275 99 A C -0.030 177.412 177.584 -0.238 0.000 0.950 99 A CA -0.249 51.730 52.037 -0.096 0.000 0.987 99 A CB -0.139 18.863 19.000 0.004 0.000 1.146 99 A HN 0.612 nan 8.150 nan 0.000 0.488 100 S N -1.109 114.226 115.700 -0.607 0.000 2.565 100 S HA 0.465 4.936 4.470 0.001 0.000 0.274 100 S C 0.556 174.788 174.600 -0.613 0.000 1.144 100 S CA -0.545 57.409 58.200 -0.410 0.000 0.849 100 S CB 0.539 63.602 63.200 -0.229 0.000 1.103 100 S HN 0.177 nan 8.310 nan 0.000 0.455 101 M N 1.634 121.103 119.600 -0.219 0.000 2.229 101 M HA -0.029 4.452 4.480 0.001 0.000 0.264 101 M C 2.488 178.763 176.300 -0.041 0.000 1.063 101 M CA 1.959 57.242 55.300 -0.030 0.000 1.114 101 M CB -0.814 31.819 32.600 0.056 0.000 1.387 101 M HN 0.938 nan 8.290 nan 0.000 0.420 102 A N 0.797 123.569 122.820 -0.081 0.000 1.883 102 A HA -0.205 4.116 4.320 0.001 0.000 0.217 102 A C 1.931 179.486 177.584 -0.047 0.000 1.186 102 A CA 1.942 53.952 52.037 -0.045 0.000 0.624 102 A CB -0.708 18.263 19.000 -0.048 0.000 0.822 102 A HN 0.553 nan 8.150 nan 0.000 0.444 103 E N -1.303 118.820 120.200 -0.129 0.000 2.072 103 E HA -0.187 4.164 4.350 0.001 0.000 0.191 103 E C 1.910 178.539 176.600 0.049 0.000 0.985 103 E CA 1.366 57.717 56.400 -0.082 0.000 0.801 103 E CB -0.348 29.259 29.700 -0.155 0.000 0.750 103 E HN 0.751 nan 8.360 nan 0.000 0.452 104 Y N 0.884 121.219 120.300 0.058 0.000 2.145 104 Y HA -0.162 4.389 4.550 0.000 0.000 0.286 104 Y C 2.201 178.133 175.900 0.052 0.000 1.145 104 Y CA 0.666 58.810 58.100 0.072 0.000 1.148 104 Y CB -0.793 37.723 38.460 0.094 0.000 0.981 104 Y HN 0.026 nan 8.280 nan 0.000 0.507 105 L N -0.904 120.435 121.223 0.194 0.000 2.191 105 L HA -0.193 4.148 4.340 0.001 0.000 0.212 105 L C 2.490 179.409 176.870 0.081 0.000 1.103 105 L CA 1.076 55.983 54.840 0.112 0.000 0.769 105 L CB -0.669 41.434 42.059 0.074 0.000 0.908 105 L HN 0.202 nan 8.230 nan 0.000 0.438 106 A N -0.510 122.356 122.820 0.076 0.000 2.021 106 A HA 0.017 4.337 4.320 0.001 0.000 0.216 106 A C 2.116 179.738 177.584 0.064 0.000 1.163 106 A CA 0.855 52.925 52.037 0.054 0.000 0.676 106 A CB -0.161 18.860 19.000 0.035 0.000 0.818 106 A HN 0.372 nan 8.150 nan 0.000 0.453 107 L N -1.204 120.077 121.223 0.097 0.000 2.408 107 L HA 0.125 4.466 4.340 0.001 0.000 0.215 107 L C 1.354 178.281 176.870 0.095 0.000 1.081 107 L CA 0.094 54.990 54.840 0.093 0.000 0.840 107 L CB -0.052 42.077 42.059 0.117 0.000 1.002 107 L HN 0.279 nan 8.230 nan 0.000 0.468 108 S N 0.271 116.036 115.700 0.109 0.000 2.549 108 S HA 0.184 4.654 4.470 0.001 0.000 0.286 108 S C 1.095 175.726 174.600 0.053 0.000 1.314 108 S CA 0.075 58.329 58.200 0.090 0.000 1.062 108 S CB 1.213 64.462 63.200 0.081 0.000 0.865 108 S HN 0.322 nan 8.310 nan 0.000 0.498 109 G N 4.094 112.927 108.800 0.055 0.000 3.337 109 G HA2 0.291 4.252 3.960 0.001 0.000 0.246 109 G HA3 0.291 4.252 3.960 0.001 0.000 0.246 109 G C 0.086 174.794 174.900 -0.319 0.000 1.131 109 G CA -0.247 44.833 45.100 -0.032 0.000 0.773 109 G HN 0.672 nan 8.290 nan 0.000 0.544 110 I N 1.736 122.176 120.570 -0.217 0.000 2.354 110 I HA 0.465 4.636 4.170 0.001 0.000 0.292 110 I C 0.424 176.472 176.117 -0.115 0.000 0.989 110 I CA -0.946 60.206 61.300 -0.246 0.000 1.188 110 I CB 1.952 39.865 38.000 -0.144 0.000 1.342 110 I HN 0.025 nan 8.210 nan 0.000 0.457 111 A N 6.456 129.210 122.820 -0.110 0.000 2.401 111 A HA 0.299 4.620 4.320 0.001 0.000 0.259 111 A C 0.157 177.722 177.584 -0.033 0.000 1.103 111 A CA -0.366 51.639 52.037 -0.053 0.000 0.789 111 A CB 0.196 19.169 19.000 -0.044 0.000 1.035 111 A HN 0.741 nan 8.150 nan 0.000 0.491 112 E N 0.710 120.899 120.200 -0.019 0.000 2.373 112 E HA 0.176 4.526 4.350 0.001 0.000 0.263 112 E C -0.522 176.067 176.600 -0.019 0.000 1.073 112 E CA -0.348 56.039 56.400 -0.022 0.000 0.894 112 E CB 0.726 30.422 29.700 -0.007 0.000 1.008 112 E HN 0.637 nan 8.360 nan 0.000 0.420 113 E N 1.113 121.284 120.200 -0.049 0.000 2.180 113 E HA 0.010 4.361 4.350 0.001 0.000 0.283 113 E C 0.411 177.010 176.600 -0.001 0.000 1.061 113 E CA 0.033 56.416 56.400 -0.028 0.000 0.861 113 E CB 0.692 30.301 29.700 -0.151 0.000 1.056 113 E HN 0.531 nan 8.360 nan 0.000 0.407 114 T N 0.531 115.098 114.554 0.021 0.000 3.037 114 T HA 0.020 4.371 4.350 0.001 0.000 0.252 114 T C 0.524 175.235 174.700 0.018 0.000 1.073 114 T CA 0.114 62.226 62.100 0.019 0.000 1.091 114 T CB -0.245 68.633 68.868 0.017 0.000 0.935 114 T HN 0.536 nan 8.240 nan 0.000 0.488 115 E N 1.164 121.385 120.200 0.036 0.000 2.319 115 E HA 0.573 4.923 4.350 0.001 0.000 0.268 115 E C -1.014 175.591 176.600 0.009 0.000 1.050 115 E CA -1.011 55.405 56.400 0.027 0.000 0.878 115 E CB 0.961 30.694 29.700 0.055 0.000 1.066 115 E HN -0.055 nan 8.360 nan 0.000 0.406 116 K N 0.667 121.024 120.400 -0.072 0.000 2.258 116 K HA 0.244 4.565 4.320 0.001 0.000 0.236 116 K C -1.204 175.371 176.600 -0.042 0.000 1.008 116 K CA -0.794 55.340 56.287 -0.256 0.000 0.869 116 K CB 1.235 33.454 32.500 -0.468 0.000 1.171 116 K HN 0.751 nan 8.250 nan 0.000 0.447 117 E N 0.985 121.220 120.200 0.059 0.000 5.041 117 E HA -0.223 4.127 4.350 0.001 0.000 0.185 117 E C -1.467 175.322 176.600 0.314 0.000 1.775 117 E CA 0.158 56.681 56.400 0.206 0.000 1.128 117 E CB -0.491 29.238 29.700 0.050 0.000 1.025 117 E HN 0.534 nan 8.360 nan 0.000 0.332 118 I N 3.345 124.171 120.570 0.426 0.000 2.769 118 I HA 0.380 4.551 4.170 0.001 0.000 0.298 118 I C 0.217 176.376 176.117 0.070 0.000 1.128 118 I CA -0.667 60.805 61.300 0.287 0.000 1.031 118 I CB 2.124 40.273 38.000 0.249 0.000 1.235 118 I HN 0.375 nan 8.210 nan 0.000 0.423 119 T N 5.822 120.312 114.554 -0.106 0.000 2.903 119 T HA 0.231 4.582 4.350 0.001 0.000 0.314 119 T C 1.448 175.994 174.700 -0.256 0.000 1.078 119 T CA 0.181 62.053 62.100 -0.380 0.000 1.114 119 T CB 0.604 69.348 68.868 -0.208 0.000 0.987 119 T HN 0.435 nan 8.240 nan 0.000 0.548 120 I N 2.781 123.185 120.570 -0.276 0.000 2.202 120 I HA -0.166 4.004 4.170 0.001 0.000 0.242 120 I C 2.536 178.555 176.117 -0.164 0.000 1.091 120 I CA 1.304 62.500 61.300 -0.173 0.000 1.368 120 I CB -0.414 37.506 38.000 -0.134 0.000 1.058 120 I HN 0.611 nan 8.210 nan 0.000 0.410 121 V N -2.820 117.005 119.914 -0.149 0.000 2.490 121 V HA -0.223 3.897 4.120 0.001 0.000 0.250 121 V C 2.372 178.380 176.094 -0.143 0.000 1.061 121 V CA 2.135 64.358 62.300 -0.128 0.000 1.064 121 V CB -0.738 31.026 31.823 -0.098 0.000 0.670 121 V HN 0.311 nan 8.190 nan 0.000 0.461 122 S N 0.404 116.017 115.700 -0.145 0.000 2.368 122 S HA -0.014 4.457 4.470 0.001 0.000 0.224 122 S C 2.180 176.634 174.600 -0.244 0.000 1.029 122 S CA 1.550 59.665 58.200 -0.142 0.000 0.988 122 S CB -0.518 62.629 63.200 -0.089 0.000 0.838 122 S HN 0.944 nan 8.310 nan 0.000 0.462 123 A N 1.365 123.987 122.820 -0.330 0.000 1.873 123 A HA 0.054 4.375 4.320 0.001 0.000 0.215 123 A C 2.119 179.335 177.584 -0.613 0.000 1.186 123 A CA 1.196 52.812 52.037 -0.701 0.000 0.616 123 A CB -0.752 17.907 19.000 -0.568 0.000 0.823 123 A HN 0.536 nan 8.150 nan 0.000 0.442 124 L N -0.764 120.255 121.223 -0.340 0.000 2.083 124 L HA -0.191 4.149 4.340 0.001 0.000 0.209 124 L C 3.087 179.819 176.870 -0.230 0.000 1.083 124 L CA 1.043 55.738 54.840 -0.242 0.000 0.752 124 L CB -0.634 41.335 42.059 -0.149 0.000 0.899 124 L HN 0.448 nan 8.230 nan 0.000 0.433 125 A N 0.256 122.956 122.820 -0.199 0.000 1.933 125 A HA -0.201 4.119 4.320 0.001 0.000 0.218 125 A C 2.393 179.881 177.584 -0.162 0.000 1.175 125 A CA 1.464 53.413 52.037 -0.147 0.000 0.628 125 A CB -0.425 18.509 19.000 -0.111 0.000 0.814 125 A HN 0.339 nan 8.150 nan 0.000 0.444 126 R N -0.486 119.881 120.500 -0.221 0.000 2.075 126 R HA -0.082 4.258 4.340 0.001 0.000 0.232 126 R C 2.199 178.388 176.300 -0.185 0.000 1.126 126 R CA 1.501 57.499 56.100 -0.170 0.000 0.963 126 R CB -0.660 29.546 30.300 -0.157 0.000 0.858 126 R HN 0.591 nan 8.270 nan 0.000 0.435 127 V N -0.121 119.604 119.914 -0.315 0.000 2.515 127 V HA -0.174 3.947 4.120 0.001 0.000 0.250 127 V C 2.181 177.909 176.094 -0.611 0.000 1.058 127 V CA 1.735 63.750 62.300 -0.475 0.000 1.064 127 V CB -0.482 30.990 31.823 -0.585 0.000 0.675 127 V HN 0.188 nan 8.190 nan 0.000 0.461 128 K N 0.346 120.525 120.400 -0.368 0.000 2.057 128 K HA -0.189 4.132 4.320 0.001 0.000 0.207 128 K C 2.460 179.031 176.600 -0.050 0.000 1.049 128 K CA 1.853 58.032 56.287 -0.180 0.000 0.931 128 K CB -0.200 32.246 32.500 -0.091 0.000 0.714 128 K HN 0.491 nan 8.250 nan 0.000 0.440 129 R N 0.425 120.891 120.500 -0.057 0.000 2.081 129 R HA -0.107 4.234 4.340 0.001 0.000 0.235 129 R C 1.940 178.285 176.300 0.076 0.000 1.131 129 R CA 1.690 57.800 56.100 0.016 0.000 0.960 129 R CB -0.216 30.080 30.300 -0.006 0.000 0.856 129 R HN 0.287 nan 8.270 nan 0.000 0.436 130 D N -0.100 120.317 120.400 0.029 0.000 2.178 130 D HA -0.122 4.519 4.640 0.001 0.000 0.202 130 D C 1.662 178.153 176.300 0.318 0.000 0.974 130 D CA 0.979 55.054 54.000 0.126 0.000 0.841 130 D CB -0.080 40.753 40.800 0.055 0.000 0.953 130 D HN 0.062 nan 8.370 nan 0.000 0.478 131 F N 1.556 121.541 119.950 0.058 0.000 2.186 131 F HA -0.035 4.492 4.527 0.001 0.000 0.299 131 F C 2.294 178.139 175.800 0.075 0.000 1.090 131 F CA 0.650 58.676 58.000 0.043 0.000 1.307 131 F CB -0.776 38.197 39.000 -0.044 0.000 1.019 131 F HN 0.055 nan 8.300 nan 0.000 0.489 132 E N -1.200 119.163 120.200 0.272 0.000 2.106 132 E HA -0.259 4.092 4.350 0.001 0.000 0.192 132 E C 2.043 178.737 176.600 0.158 0.000 0.984 132 E CA 1.281 57.787 56.400 0.176 0.000 0.806 132 E CB -0.530 29.250 29.700 0.135 0.000 0.750 132 E HN 0.494 nan 8.360 nan 0.000 0.458 133 Y N 1.476 121.821 120.300 0.074 0.000 2.145 133 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 133 Y C 1.914 177.819 175.900 0.008 0.000 1.145 133 Y CA 1.372 59.495 58.100 0.038 0.000 1.148 133 Y CB -0.198 38.281 38.460 0.032 0.000 0.981 133 Y HN -0.062 nan 8.280 nan 0.000 0.507 134 L N -0.676 120.588 121.223 0.069 0.000 2.083 134 L HA -0.231 4.109 4.340 0.001 0.000 0.209 134 L C 2.857 179.652 176.870 -0.125 0.000 1.083 134 L CA 1.601 56.348 54.840 -0.155 0.000 0.752 134 L CB -0.794 41.339 42.059 0.123 0.000 0.899 134 L HN 0.293 nan 8.230 nan 0.000 0.433 135 S N -0.557 115.182 115.700 0.065 0.000 2.359 135 S HA -0.216 4.254 4.470 0.001 0.000 0.224 135 S C 2.129 176.741 174.600 0.020 0.000 1.035 135 S CA 2.150 60.412 58.200 0.102 0.000 1.018 135 S CB -0.285 62.964 63.200 0.082 0.000 0.876 135 S HN 0.661 nan 8.310 nan 0.000 0.448 136 T N 0.079 114.598 114.554 -0.059 0.000 2.821 136 T HA 0.012 4.363 4.350 0.001 0.000 0.267 136 T C 2.019 176.643 174.700 -0.127 0.000 1.046 136 T CA 0.596 62.650 62.100 -0.076 0.000 1.139 136 T CB -0.388 68.432 68.868 -0.080 0.000 0.871 136 T HN 0.227 nan 8.240 nan 0.000 0.454 137 R N 0.267 120.596 120.500 -0.285 0.000 2.073 137 R HA 0.047 4.388 4.340 0.001 0.000 0.234 137 R C 2.197 178.440 176.300 -0.094 0.000 1.134 137 R CA 1.180 57.112 56.100 -0.279 0.000 0.952 137 R CB -0.999 28.987 30.300 -0.523 0.000 0.850 137 R HN 0.448 nan 8.270 nan 0.000 0.433 138 F N 1.117 120.987 119.950 -0.134 0.000 2.171 138 F HA -0.112 4.415 4.527 0.001 0.000 0.300 138 F C 2.652 178.410 175.800 -0.069 0.000 1.090 138 F CA 1.039 58.919 58.000 -0.200 0.000 1.293 138 F CB -0.690 38.142 39.000 -0.279 0.000 1.013 138 F HN -0.049 nan 8.300 nan 0.000 0.486 139 S N -0.449 115.323 115.700 0.121 0.000 2.382 139 S HA -0.230 4.241 4.470 0.001 0.000 0.228 139 S C 1.947 176.581 174.600 0.056 0.000 1.027 139 S CA 1.210 59.449 58.200 0.066 0.000 0.991 139 S CB -0.371 62.848 63.200 0.033 0.000 0.823 139 S HN 0.490 nan 8.310 nan 0.000 0.469 140 Q N 0.265 120.095 119.800 0.050 0.000 2.084 140 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 140 Q C 2.271 178.310 176.000 0.066 0.000 0.978 140 Q CA 1.642 57.468 55.803 0.039 0.000 0.844 140 Q CB -0.531 28.217 28.738 0.016 0.000 0.898 140 Q HN 0.455 nan 8.270 nan 0.000 0.426 141 T N 1.052 115.684 114.554 0.130 0.000 2.777 141 T HA -0.184 4.167 4.350 0.001 0.000 0.266 141 T C 1.769 176.531 174.700 0.104 0.000 1.040 141 T CA 1.228 63.422 62.100 0.156 0.000 1.141 141 T CB -0.178 68.899 68.868 0.348 0.000 0.868 141 T HN 0.204 nan 8.240 nan 0.000 0.444 142 Q N 1.260 121.116 119.800 0.093 0.000 2.061 142 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 142 Q C 2.356 178.374 176.000 0.031 0.000 0.984 142 Q CA 1.586 57.418 55.803 0.047 0.000 0.846 142 Q CB -0.847 27.910 28.738 0.032 0.000 0.902 142 Q HN 0.415 nan 8.270 nan 0.000 0.421 143 V N 1.165 121.098 119.914 0.031 0.000 2.295 143 V HA -0.262 3.859 4.120 0.001 0.000 0.246 143 V C 2.693 178.799 176.094 0.019 0.000 1.049 143 V CA 1.559 63.871 62.300 0.020 0.000 1.024 143 V CB -0.626 31.207 31.823 0.017 0.000 0.648 143 V HN 0.289 nan 8.190 nan 0.000 0.447 144 L N -0.053 121.186 121.223 0.025 0.000 1.989 144 L HA -0.216 4.124 4.340 0.001 0.000 0.211 144 L C 2.730 179.611 176.870 0.018 0.000 1.071 144 L CA 1.856 56.708 54.840 0.020 0.000 0.749 144 L CB -0.750 41.324 42.059 0.024 0.000 0.890 144 L HN 0.383 nan 8.230 nan 0.000 0.431 145 A N -0.368 122.467 122.820 0.025 0.000 1.902 145 A HA -0.173 4.147 4.320 0.001 0.000 0.217 145 A C 2.480 180.071 177.584 0.010 0.000 1.181 145 A CA 1.724 53.773 52.037 0.019 0.000 0.623 145 A CB -0.705 18.309 19.000 0.024 0.000 0.818 145 A HN 0.446 nan 8.150 nan 0.000 0.443 146 A N 0.017 122.843 122.820 0.009 0.000 1.877 146 A HA -0.180 4.141 4.320 0.001 0.000 0.216 146 A C 1.900 179.485 177.584 0.003 0.000 1.186 146 A CA 1.626 53.665 52.037 0.004 0.000 0.620 146 A CB -0.562 18.439 19.000 0.003 0.000 0.822 146 A HN 0.637 nan 8.150 nan 0.000 0.443 147 E N 0.207 120.410 120.200 0.005 0.000 2.204 147 E HA -0.099 4.251 4.350 0.001 0.000 0.194 147 E C 1.899 178.501 176.600 0.002 0.000 0.989 147 E CA 1.186 57.587 56.400 0.003 0.000 0.824 147 E CB -0.142 29.561 29.700 0.004 0.000 0.756 147 E HN 0.754 nan 8.360 nan 0.000 0.477 148 S N -0.860 114.842 115.700 0.004 0.000 2.556 148 S HA 0.241 4.711 4.470 0.001 0.000 0.216 148 S C 1.525 176.126 174.600 0.002 0.000 0.970 148 S CA 0.215 58.416 58.200 0.003 0.000 0.912 148 S CB 0.632 63.834 63.200 0.004 0.000 0.790 148 S HN 0.329 nan 8.310 nan 0.000 0.504 149 G N 1.648 110.448 108.800 0.001 0.000 2.162 149 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 149 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 149 G C -0.096 174.804 174.900 -0.001 0.000 0.976 149 G CA 0.166 45.266 45.100 -0.001 0.000 0.655 149 G HN 0.606 nan 8.290 nan 0.000 0.533 150 D N 1.004 121.405 120.400 0.002 0.000 2.600 150 D HA 0.577 5.218 4.640 0.001 0.000 0.226 150 D C 1.734 178.033 176.300 -0.000 0.000 1.119 150 D CA 0.665 54.666 54.000 0.002 0.000 1.051 150 D CB 0.045 40.849 40.800 0.006 0.000 1.106 150 D HN 0.461 nan 8.370 nan 0.000 0.491 151 A N 2.471 125.289 122.820 -0.004 0.000 1.892 151 A HA -0.186 4.135 4.320 0.001 0.000 0.218 151 A C 2.342 179.920 177.584 -0.010 0.000 1.188 151 A CA 1.394 53.427 52.037 -0.007 0.000 0.631 151 A CB -0.518 18.477 19.000 -0.008 0.000 0.822 151 A HN 0.426 nan 8.150 nan 0.000 0.447 152 V N -0.376 119.533 119.914 -0.009 0.000 2.255 152 V HA -0.261 3.859 4.120 0.001 0.000 0.247 152 V C 2.765 178.852 176.094 -0.012 0.000 1.051 152 V CA 2.591 64.884 62.300 -0.012 0.000 1.018 152 V CB -1.314 30.503 31.823 -0.010 0.000 0.641 152 V HN 0.626 nan 8.190 nan 0.000 0.445 153 T N -0.691 113.861 114.554 -0.003 0.000 2.788 153 T HA -0.216 4.134 4.350 0.001 0.000 0.268 153 T C 1.790 176.490 174.700 -0.001 0.000 1.044 153 T CA 1.599 63.702 62.100 0.005 0.000 1.139 153 T CB -0.407 68.473 68.868 0.021 0.000 0.867 153 T HN 0.541 nan 8.240 nan 0.000 0.454 154 D N 1.124 121.522 120.400 -0.003 0.000 2.092 154 D HA -0.086 4.554 4.640 0.001 0.000 0.193 154 D C 2.434 178.717 176.300 -0.028 0.000 0.994 154 D CA 1.650 55.644 54.000 -0.009 0.000 0.828 154 D CB -0.743 40.052 40.800 -0.008 0.000 0.963 154 D HN 0.426 nan 8.370 nan 0.000 0.450 155 G N 0.709 109.490 108.800 -0.030 0.000 2.418 155 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 155 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 155 G C 2.080 176.943 174.900 -0.061 0.000 1.158 155 G CA 0.756 45.831 45.100 -0.042 0.000 0.771 155 G HN 0.381 nan 8.290 nan 0.000 0.545 156 I N 0.111 120.646 120.570 -0.058 0.000 2.179 156 I HA -0.156 4.014 4.170 0.001 0.000 0.242 156 I C 2.566 178.600 176.117 -0.138 0.000 1.088 156 I CA 0.791 62.042 61.300 -0.081 0.000 1.357 156 I CB -0.166 37.800 38.000 -0.057 0.000 1.051 156 I HN 0.091 nan 8.210 nan 0.000 0.409 157 I N 0.381 120.875 120.570 -0.126 0.000 2.252 157 I HA -0.238 3.933 4.170 0.001 0.000 0.245 157 I C 2.527 178.509 176.117 -0.226 0.000 1.102 157 I CA 1.673 62.846 61.300 -0.213 0.000 1.385 157 I CB -0.721 37.233 38.000 -0.076 0.000 1.064 157 I HN 0.151 nan 8.210 nan 0.000 0.414 158 T N 0.072 114.548 114.554 -0.131 0.000 2.788 158 T HA -0.177 4.173 4.350 0.001 0.000 0.268 158 T C 1.556 176.176 174.700 -0.134 0.000 1.044 158 T CA 1.583 63.616 62.100 -0.111 0.000 1.139 158 T CB -0.315 68.511 68.868 -0.070 0.000 0.867 158 T HN 0.293 nan 8.240 nan 0.000 0.454 159 D N 0.962 121.280 120.400 -0.137 0.000 2.117 159 D HA -0.011 4.629 4.640 0.001 0.000 0.197 159 D C 2.054 178.247 176.300 -0.179 0.000 0.987 159 D CA 0.793 54.715 54.000 -0.131 0.000 0.829 159 D CB -0.335 40.398 40.800 -0.111 0.000 0.961 159 D HN 0.374 nan 8.370 nan 0.000 0.460 160 I N 0.204 120.612 120.570 -0.271 0.000 2.252 160 I HA -0.223 3.948 4.170 0.001 0.000 0.245 160 I C 2.156 178.058 176.117 -0.358 0.000 1.102 160 I CA 0.331 61.402 61.300 -0.381 0.000 1.385 160 I CB -0.047 37.552 38.000 -0.669 0.000 1.064 160 I HN 0.005 nan 8.210 nan 0.000 0.414 161 L N 0.816 121.848 121.223 -0.319 0.000 2.079 161 L HA -0.197 4.144 4.340 0.001 0.000 0.210 161 L C 2.591 179.382 176.870 -0.131 0.000 1.081 161 L CA 1.707 56.431 54.840 -0.193 0.000 0.752 161 L CB -1.025 40.958 42.059 -0.127 0.000 0.896 161 L HN 0.181 nan 8.230 nan 0.000 0.433 162 R N -0.920 119.506 120.500 -0.124 0.000 2.066 162 R HA -0.164 4.177 4.340 0.001 0.000 0.232 162 R C 2.246 178.499 176.300 -0.080 0.000 1.131 162 R CA 1.991 58.039 56.100 -0.086 0.000 0.955 162 R CB -0.262 29.992 30.300 -0.077 0.000 0.851 162 R HN 0.568 nan 8.270 nan 0.000 0.432 163 T N -1.004 113.483 114.554 -0.110 0.000 2.867 163 T HA -0.073 4.278 4.350 0.001 0.000 0.268 163 T C 2.055 176.670 174.700 -0.141 0.000 1.057 163 T CA 0.938 62.979 62.100 -0.100 0.000 1.136 163 T CB -0.256 68.544 68.868 -0.114 0.000 0.874 163 T HN 0.200 nan 8.240 nan 0.000 0.466 164 L N 0.882 121.983 121.223 -0.202 0.000 2.056 164 L HA 0.110 4.451 4.340 0.001 0.000 0.207 164 L C 3.182 179.998 176.870 -0.090 0.000 1.078 164 L CA 1.399 56.084 54.840 -0.258 0.000 0.749 164 L CB -1.032 40.903 42.059 -0.208 0.000 0.901 164 L HN 0.503 nan 8.230 nan 0.000 0.433 165 G N -0.268 108.513 108.800 -0.033 0.000 2.440 165 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 165 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 165 G C 1.677 176.650 174.900 0.121 0.000 1.154 165 G CA 0.894 46.017 45.100 0.039 0.000 0.767 165 G HN 0.274 nan 8.290 nan 0.000 0.552 166 K N 0.459 120.924 120.400 0.108 0.000 2.057 166 K HA 0.087 4.408 4.320 0.001 0.000 0.206 166 K C 2.818 179.592 176.600 0.290 0.000 1.050 166 K CA 1.161 57.590 56.287 0.238 0.000 0.935 166 K CB -0.283 32.319 32.500 0.170 0.000 0.715 166 K HN 0.208 nan 8.250 nan 0.000 0.439 167 A N 1.298 124.216 122.820 0.163 0.000 1.902 167 A HA -0.119 4.201 4.320 0.001 0.000 0.217 167 A C 2.071 179.787 177.584 0.220 0.000 1.181 167 A CA 1.336 53.491 52.037 0.197 0.000 0.623 167 A CB -0.539 18.499 19.000 0.062 0.000 0.818 167 A HN 0.332 nan 8.150 nan 0.000 0.443 168 I N -2.170 118.526 120.570 0.210 0.000 2.179 168 I HA -0.280 3.890 4.170 0.001 0.000 0.242 168 I C 2.426 178.651 176.117 0.180 0.000 1.088 168 I CA 1.738 63.162 61.300 0.206 0.000 1.357 168 I CB -0.338 37.772 38.000 0.182 0.000 1.051 168 I HN 0.758 nan 8.210 nan 0.000 0.409 169 W N 1.560 122.896 121.300 0.059 0.000 2.355 169 W HA -0.221 4.439 4.660 0.001 0.000 0.309 169 W C 2.358 178.907 176.519 0.050 0.000 1.206 169 W CA 1.484 58.855 57.345 0.043 0.000 1.284 169 W CB -0.345 29.132 29.460 0.029 0.000 1.145 169 W HN -0.018 nan 8.180 nan 0.000 0.502 170 M N 0.092 119.478 119.600 -0.357 0.000 2.117 170 M HA -0.219 4.262 4.480 0.001 0.000 0.262 170 M C 2.234 178.338 176.300 -0.327 0.000 1.065 170 M CA 1.735 56.669 55.300 -0.610 0.000 1.114 170 M CB -0.905 31.534 32.600 -0.268 0.000 1.361 170 M HN 0.088 nan 8.290 nan 0.000 0.408 171 L N -0.506 120.651 121.223 -0.109 0.000 2.046 171 L HA -0.146 4.195 4.340 0.001 0.000 0.208 171 L C 2.677 179.482 176.870 -0.108 0.000 1.077 171 L CA 1.372 56.173 54.840 -0.065 0.000 0.747 171 L CB -1.211 40.847 42.059 -0.002 0.000 0.896 171 L HN 0.404 nan 8.230 nan 0.000 0.432 172 G N -0.534 108.202 108.800 -0.106 0.000 2.418 172 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 172 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 172 G C 1.745 176.565 174.900 -0.133 0.000 1.158 172 G CA 0.815 45.866 45.100 -0.081 0.000 0.771 172 G HN 0.479 nan 8.290 nan 0.000 0.545 173 A N 0.440 123.097 122.820 -0.270 0.000 1.930 173 A HA -0.011 4.309 4.320 0.001 0.000 0.217 173 A C 2.601 180.075 177.584 -0.184 0.000 1.175 173 A CA 2.577 54.456 52.037 -0.263 0.000 0.627 173 A CB -0.935 17.770 19.000 -0.491 0.000 0.815 173 A HN 0.547 nan 8.150 nan 0.000 0.443 174 T N -2.148 112.294 114.554 -0.186 0.000 3.023 174 T HA 0.104 4.455 4.350 0.001 0.000 0.266 174 T C 1.601 176.242 174.700 -0.097 0.000 1.093 174 T CA 1.181 63.202 62.100 -0.131 0.000 1.129 174 T CB -0.309 68.484 68.868 -0.125 0.000 0.899 174 T HN 0.289 nan 8.240 nan 0.000 0.491 175 L N -0.060 121.107 121.223 -0.092 0.000 2.477 175 L HA 0.339 4.679 4.340 0.001 0.000 0.220 175 L C 1.403 178.239 176.870 -0.056 0.000 1.106 175 L CA -0.126 54.670 54.840 -0.072 0.000 0.851 175 L CB -0.160 41.857 42.059 -0.070 0.000 0.994 175 L HN 0.196 nan 8.230 nan 0.000 0.462 176 K N 1.638 122.005 120.400 -0.055 0.000 2.489 176 K HA 0.243 4.563 4.320 0.001 0.000 0.278 176 K C -0.094 176.488 176.600 -0.030 0.000 1.000 176 K CA 0.050 56.316 56.287 -0.035 0.000 1.012 176 K CB 0.735 33.217 32.500 -0.030 0.000 0.903 176 K HN 0.081 nan 8.250 nan 0.000 0.485 177 A N 0.000 122.808 122.820 -0.021 0.000 2.254 177 A HA 0.000 4.321 4.320 0.001 0.000 0.244 177 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 177 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486