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 2vyp_1_B DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASXXX LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVHRKCF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.871 174.700 0.285 0.000 1.109 6 T CA 0.000 62.207 62.100 0.178 0.000 1.349 6 T CB 0.000 68.949 68.868 0.136 0.000 0.612 7 A N 0.392 123.323 122.820 0.186 0.000 2.425 7 A HA 0.680 5.000 4.320 0.001 0.000 0.242 7 A C 0.054 177.757 177.584 0.199 0.000 1.077 7 A CA -0.517 51.616 52.037 0.160 0.000 0.781 7 A CB -0.483 18.684 19.000 0.278 0.000 1.020 7 A HN 0.779 nan 8.150 nan 0.000 0.494 8 L N 1.378 122.675 121.223 0.123 0.000 2.331 8 L HA 0.597 4.938 4.340 0.001 0.000 0.275 8 L C -0.777 176.133 176.870 0.067 0.000 1.022 8 L CA -0.864 54.001 54.840 0.043 0.000 0.812 8 L CB 1.790 43.836 42.059 -0.021 0.000 1.257 8 L HN 0.395 nan 8.230 nan 0.000 0.435 9 V N 1.344 121.268 119.914 0.017 0.000 2.443 9 V HA 0.266 4.387 4.120 0.001 0.000 0.293 9 V C -0.770 175.378 176.094 0.091 0.000 1.021 9 V CA -0.556 61.706 62.300 -0.064 0.000 0.848 9 V CB 1.815 33.347 31.823 -0.484 0.000 0.998 9 V HN 0.888 nan 8.190 nan 0.000 0.424 10 C N 4.498 123.837 119.300 0.066 0.000 2.386 10 C HA 0.574 5.035 4.460 0.001 0.000 0.318 10 C C -0.415 174.650 174.990 0.126 0.000 1.128 10 C CA -0.604 58.483 59.018 0.115 0.000 1.438 10 C CB -0.068 27.690 27.740 0.031 0.000 1.987 10 C HN 0.957 nan 8.230 nan 0.000 0.426 11 D N 4.107 124.621 120.400 0.189 0.000 2.347 11 D HA 0.256 4.897 4.640 0.001 0.000 0.235 11 D C -0.150 176.209 176.300 0.098 0.000 1.149 11 D CA 0.311 54.399 54.000 0.146 0.000 0.850 11 D CB 0.452 41.377 40.800 0.209 0.000 1.061 11 D HN 0.699 nan 8.370 nan 0.000 0.487 12 N N 2.680 121.440 118.700 0.101 0.000 2.485 12 N HA 0.527 5.268 4.740 0.001 0.000 0.243 12 N C 0.040 175.558 175.510 0.013 0.000 0.987 12 N CA -0.653 52.434 53.050 0.062 0.000 0.940 12 N CB 1.744 40.329 38.487 0.163 0.000 1.122 12 N HN 0.419 nan 8.380 nan 0.000 0.509 13 G N -0.105 108.673 108.800 -0.036 0.000 2.601 13 G HA2 0.196 4.157 3.960 0.001 0.000 0.317 13 G HA3 0.196 4.157 3.960 0.001 0.000 0.317 13 G C 0.536 175.395 174.900 -0.068 0.000 1.246 13 G CA -0.529 44.547 45.100 -0.040 0.000 1.012 13 G HN 0.420 nan 8.290 nan 0.000 0.494 14 S N -0.418 115.244 115.700 -0.064 0.000 2.355 14 S HA -0.073 4.397 4.470 0.001 0.000 0.222 14 S C 2.295 176.839 174.600 -0.094 0.000 1.031 14 S CA 1.605 59.752 58.200 -0.089 0.000 0.993 14 S CB -0.269 62.873 63.200 -0.096 0.000 0.859 14 S HN 0.786 nan 8.310 nan 0.000 0.453 15 G N 0.137 108.888 108.800 -0.082 0.000 2.559 15 G HA2 0.395 4.356 3.960 0.001 0.000 0.209 15 G HA3 0.395 4.356 3.960 0.001 0.000 0.209 15 G C 0.269 175.117 174.900 -0.086 0.000 1.151 15 G CA -0.072 44.982 45.100 -0.076 0.000 0.824 15 G HN 0.321 nan 8.290 nan 0.000 0.543 16 L N 0.835 121.996 121.223 -0.103 0.000 2.381 16 L HA 0.550 4.890 4.340 0.001 0.000 0.268 16 L C -1.013 175.727 176.870 -0.216 0.000 0.997 16 L CA -1.061 53.688 54.840 -0.152 0.000 0.818 16 L CB 2.927 44.924 42.059 -0.104 0.000 1.310 16 L HN -0.216 nan 8.230 nan 0.000 0.416 17 V N 2.065 121.717 119.914 -0.437 0.000 2.394 17 V HA 0.401 4.522 4.120 0.001 0.000 0.282 17 V C -0.355 175.489 176.094 -0.418 0.000 1.031 17 V CA -0.681 61.313 62.300 -0.510 0.000 0.881 17 V CB 1.498 32.705 31.823 -1.026 0.000 0.982 17 V HN 0.570 nan 8.190 nan 0.000 0.451 18 K N 3.619 123.924 120.400 -0.158 0.000 2.394 18 K HA 0.840 5.161 4.320 0.001 0.000 0.260 18 K C -0.537 176.070 176.600 0.013 0.000 0.967 18 K CA 0.006 56.237 56.287 -0.093 0.000 0.855 18 K CB 1.976 34.516 32.500 0.067 0.000 1.101 18 K HN 0.905 nan 8.250 nan 0.000 0.433 19 A N 1.583 124.330 122.820 -0.121 0.000 2.515 19 A HA 0.935 5.255 4.320 0.001 0.000 0.298 19 A C -0.476 177.062 177.584 -0.077 0.000 1.059 19 A CA -0.181 51.895 52.037 0.065 0.000 0.698 19 A CB 1.748 20.762 19.000 0.024 0.000 1.289 19 A HN 0.705 nan 8.150 nan 0.000 0.404 20 G N -0.439 108.472 108.800 0.184 0.000 2.500 20 G HA2 0.562 4.522 3.960 0.001 0.000 0.299 20 G HA3 0.562 4.522 3.960 0.001 0.000 0.299 20 G C -1.714 173.124 174.900 -0.103 0.000 1.242 20 G CA -0.587 44.492 45.100 -0.035 0.000 0.859 20 G HN 0.626 nan 8.290 nan 0.000 0.481 21 F N 1.576 121.752 119.950 0.377 0.000 2.436 21 F HA 0.668 5.195 4.527 0.001 0.000 0.340 21 F C 0.982 176.918 175.800 0.225 0.000 1.113 21 F CA -0.338 57.793 58.000 0.218 0.000 1.022 21 F CB 1.969 41.034 39.000 0.108 0.000 1.128 21 F HN 0.624 nan 8.300 nan 0.000 0.466 22 A N 2.186 125.146 122.820 0.232 0.000 2.565 22 A HA 0.408 4.728 4.320 0.001 0.000 0.237 22 A C 1.285 178.952 177.584 0.138 0.000 1.053 22 A CA 0.907 52.989 52.037 0.074 0.000 0.755 22 A CB -0.709 18.347 19.000 0.093 0.000 0.980 22 A HN 1.567 nan 8.150 nan 0.000 0.506 23 G N 1.999 110.850 108.800 0.085 0.000 2.254 23 G HA2 -0.177 3.784 3.960 0.001 0.000 0.225 23 G HA3 -0.177 3.784 3.960 0.001 0.000 0.225 23 G C -0.046 174.944 174.900 0.150 0.000 1.003 23 G CA 0.268 45.429 45.100 0.102 0.000 0.622 23 G HN 0.811 nan 8.290 nan 0.000 0.507 24 D N 1.328 121.885 120.400 0.262 0.000 2.341 24 D HA 0.406 5.047 4.640 0.001 0.000 0.245 24 D C 1.390 177.899 176.300 0.348 0.000 1.106 24 D CA 0.174 54.351 54.000 0.295 0.000 0.905 24 D CB 0.956 41.973 40.800 0.363 0.000 1.202 24 D HN 0.342 nan 8.370 nan 0.000 0.426 25 D N -0.099 120.426 120.400 0.208 0.000 2.317 25 D HA -0.004 4.637 4.640 0.001 0.000 0.211 25 D C 0.055 176.459 176.300 0.172 0.000 0.966 25 D CA 0.136 54.246 54.000 0.183 0.000 0.876 25 D CB 0.311 41.164 40.800 0.088 0.000 0.927 25 D HN 0.266 nan 8.370 nan 0.000 0.519 26 A N 0.271 123.088 122.820 -0.004 0.000 2.587 26 A HA 0.596 4.916 4.320 0.001 0.000 0.293 26 A C -2.904 174.021 177.584 -1.099 0.000 1.087 26 A CA -1.428 50.346 52.037 -0.438 0.000 0.692 26 A CB 1.620 20.397 19.000 -0.372 0.000 1.291 26 A HN -0.075 nan 8.150 nan 0.000 0.407 27 P HA 0.271 nan 4.420 nan 0.000 0.276 27 P C -0.044 176.822 177.300 -0.723 0.000 1.230 27 P CA -0.119 62.037 63.100 -1.573 0.000 0.776 27 P CB 0.987 31.793 31.700 -1.489 0.000 0.888 28 R N 1.710 121.952 120.500 -0.430 0.000 2.193 28 R HA 0.181 4.521 4.340 0.001 0.000 0.213 28 R C 0.734 176.937 176.300 -0.163 0.000 1.055 28 R CA 0.686 56.662 56.100 -0.207 0.000 0.995 28 R CB 0.144 30.419 30.300 -0.043 0.000 0.893 28 R HN 0.533 nan 8.270 nan 0.000 0.459 29 A N 0.672 123.383 122.820 -0.181 0.000 2.356 29 A HA 0.585 4.905 4.320 0.001 0.000 0.310 29 A C -1.037 176.519 177.584 -0.047 0.000 1.075 29 A CA -0.545 51.482 52.037 -0.017 0.000 0.746 29 A CB 1.786 20.858 19.000 0.120 0.000 1.221 29 A HN -0.035 nan 8.150 nan 0.000 0.443 30 V N 3.344 123.284 119.914 0.044 0.000 2.532 30 V HA 0.654 4.775 4.120 0.001 0.000 0.294 30 V C -1.032 175.131 176.094 0.116 0.000 1.036 30 V CA -0.367 61.914 62.300 -0.030 0.000 0.876 30 V CB 0.500 32.315 31.823 -0.014 0.000 1.012 30 V HN 0.956 nan 8.190 nan 0.000 0.432 31 F N 3.632 123.587 119.950 0.008 0.000 2.662 31 F HA 0.967 5.494 4.527 0.001 0.000 0.312 31 F C -3.019 172.779 175.800 -0.004 0.000 1.113 31 F CA -3.017 54.988 58.000 0.009 0.000 0.951 31 F CB 0.955 39.975 39.000 0.032 0.000 1.344 31 F HN 0.249 nan 8.300 nan 0.000 0.462 71 I N 1.544 121.996 120.570 -0.197 0.000 2.428 71 I HA 0.413 4.584 4.170 0.001 0.000 0.289 71 I C 0.088 176.116 176.117 -0.148 0.000 1.019 71 I CA -0.227 60.967 61.300 -0.177 0.000 1.351 71 I CB 1.357 39.275 38.000 -0.137 0.000 1.412 71 I HN 0.171 nan 8.210 nan 0.000 0.513 72 E N 4.979 125.105 120.200 -0.124 0.000 2.260 72 E HA 0.252 4.603 4.350 0.001 0.000 0.266 72 E C -0.712 175.864 176.600 -0.039 0.000 0.887 72 E CA -0.533 55.783 56.400 -0.140 0.000 0.777 72 E CB 0.578 30.224 29.700 -0.090 0.000 1.205 72 E HN 0.643 nan 8.360 nan 0.000 0.414 73 H N 2.530 121.581 119.070 -0.031 0.000 2.820 73 H HA -0.251 4.306 4.556 0.001 0.000 0.295 73 H C 0.837 176.179 175.328 0.024 0.000 1.187 73 H CA 1.456 57.495 56.048 -0.015 0.000 1.144 73 H CB -1.291 28.458 29.762 -0.022 0.000 1.354 73 H HN 0.996 nan 8.280 nan 0.000 0.395 74 G N -0.992 107.854 108.800 0.077 0.000 2.268 74 G HA2 -0.302 3.658 3.960 0.001 0.000 0.240 74 G HA3 -0.302 3.658 3.960 0.001 0.000 0.240 74 G C 0.250 175.179 174.900 0.048 0.000 1.010 74 G CA 0.228 45.377 45.100 0.081 0.000 0.618 74 G HN 0.356 nan 8.290 nan 0.000 0.516 75 I N 1.920 122.515 120.570 0.043 0.000 2.428 75 I HA 0.461 4.632 4.170 0.001 0.000 0.296 75 I C 1.043 177.106 176.117 -0.089 0.000 0.985 75 I CA -1.545 59.759 61.300 0.007 0.000 1.260 75 I CB 1.202 39.222 38.000 0.033 0.000 1.389 75 I HN 0.064 nan 8.210 nan 0.000 0.484 76 I N 4.969 125.439 120.570 -0.168 0.000 2.471 76 I HA 0.061 4.232 4.170 0.001 0.000 0.286 76 I C 1.132 176.944 176.117 -0.508 0.000 1.079 76 I CA 0.261 61.302 61.300 -0.431 0.000 1.398 76 I CB 0.866 38.436 38.000 -0.717 0.000 1.403 76 I HN 0.743 nan 8.210 nan 0.000 0.530 77 T N 0.566 114.841 114.554 -0.466 0.000 3.004 77 T HA 0.154 4.505 4.350 0.001 0.000 0.266 77 T C 0.375 174.854 174.700 -0.368 0.000 0.986 77 T CA -0.330 61.564 62.100 -0.342 0.000 0.902 77 T CB 0.082 68.848 68.868 -0.169 0.000 1.118 77 T HN 0.482 nan 8.240 nan 0.000 0.522 78 N N -0.430 117.983 118.700 -0.479 0.000 2.461 78 N HA 0.276 5.016 4.740 0.001 0.000 0.284 78 N C -0.836 174.440 175.510 -0.389 0.000 1.049 78 N CA -0.614 52.249 53.050 -0.311 0.000 0.889 78 N CB 1.468 39.842 38.487 -0.189 0.000 1.365 78 N HN 0.242 nan 8.380 nan 0.000 0.499 79 W N 1.734 123.021 121.300 -0.021 0.000 2.526 79 W HA 0.121 4.782 4.660 0.001 0.000 0.294 79 W C 1.529 178.033 176.519 -0.026 0.000 1.181 79 W CA 0.030 57.363 57.345 -0.020 0.000 1.373 79 W CB 0.319 29.802 29.460 0.040 0.000 1.112 79 W HN 0.467 nan 8.180 nan 0.000 0.545 80 D N 0.407 120.931 120.400 0.207 0.000 2.182 80 D HA -0.170 4.471 4.640 0.001 0.000 0.201 80 D C 1.346 177.683 176.300 0.061 0.000 0.986 80 D CA 1.447 55.521 54.000 0.124 0.000 0.847 80 D CB -0.417 40.434 40.800 0.086 0.000 0.942 80 D HN 0.130 nan 8.370 nan 0.000 0.467 81 D N -0.496 119.906 120.400 0.003 0.000 2.234 81 D HA -0.060 4.580 4.640 0.001 0.000 0.205 81 D C 1.862 178.101 176.300 -0.101 0.000 0.962 81 D CA 0.286 54.260 54.000 -0.044 0.000 0.855 81 D CB -0.069 40.687 40.800 -0.074 0.000 0.951 81 D HN 0.142 nan 8.370 nan 0.000 0.500 82 M N 0.694 120.192 119.600 -0.171 0.000 2.349 82 M HA -0.032 4.448 4.480 0.001 0.000 0.266 82 M C 1.702 177.770 176.300 -0.387 0.000 1.076 82 M CA 1.156 56.197 55.300 -0.432 0.000 1.126 82 M CB 0.001 32.251 32.600 -0.584 0.000 1.392 82 M HN -0.098 nan 8.290 nan 0.000 0.440 83 E N -0.304 119.909 120.200 0.021 0.000 2.208 83 E HA -0.180 4.171 4.350 0.001 0.000 0.193 83 E C 1.580 178.405 176.600 0.375 0.000 0.988 83 E CA 0.927 57.536 56.400 0.348 0.000 0.828 83 E CB 0.089 29.983 29.700 0.323 0.000 0.763 83 E HN 0.525 nan 8.360 nan 0.000 0.478 84 K N 0.097 120.604 120.400 0.179 0.000 2.167 84 K HA -0.006 4.314 4.320 0.001 0.000 0.203 84 K C 2.105 178.829 176.600 0.207 0.000 1.052 84 K CA 0.711 57.111 56.287 0.188 0.000 0.956 84 K CB 0.112 32.658 32.500 0.077 0.000 0.735 84 K HN 0.212 nan 8.250 nan 0.000 0.451 85 I N -0.178 120.439 120.570 0.078 0.000 2.202 85 I HA -0.240 3.930 4.170 0.001 0.000 0.242 85 I C 2.015 178.221 176.117 0.149 0.000 1.091 85 I CA 0.995 62.343 61.300 0.080 0.000 1.368 85 I CB -0.195 37.746 38.000 -0.098 0.000 1.058 85 I HN 0.266 nan 8.210 nan 0.000 0.410 86 W N 0.532 121.853 121.300 0.035 0.000 2.381 86 W HA -0.172 4.489 4.660 0.001 0.000 0.301 86 W C 2.679 178.954 176.519 -0.406 0.000 1.205 86 W CA 1.177 58.302 57.345 -0.366 0.000 1.285 86 W CB -1.457 27.803 29.460 -0.334 0.000 1.133 86 W HN 0.323 nan 8.180 nan 0.000 0.521 87 H N -0.573 118.699 119.070 0.338 0.000 2.293 87 H HA -0.220 4.336 4.556 0.001 0.000 0.300 87 H C 2.139 177.672 175.328 0.342 0.000 1.082 87 H CA 2.436 58.802 56.048 0.530 0.000 1.308 87 H CB -0.504 29.607 29.762 0.581 0.000 1.375 87 H HN 0.178 nan 8.280 nan 0.000 0.495 88 H N 0.100 119.318 119.070 0.247 0.000 2.387 88 H HA -0.089 4.467 4.556 0.001 0.000 0.299 88 H C 2.047 177.325 175.328 -0.083 0.000 1.099 88 H CA 2.383 58.466 56.048 0.058 0.000 1.315 88 H CB -0.089 29.647 29.762 -0.044 0.000 1.380 88 H HN 0.261 nan 8.280 nan 0.000 0.513 89 T N 0.138 114.640 114.554 -0.086 0.000 2.674 89 T HA -0.125 4.225 4.350 0.001 0.000 0.265 89 T C 1.523 176.065 174.700 -0.264 0.000 1.039 89 T CA 1.588 63.590 62.100 -0.164 0.000 1.150 89 T CB -0.390 68.385 68.868 -0.156 0.000 0.864 89 T HN 0.194 nan 8.240 nan 0.000 0.427 90 F N 0.093 119.940 119.950 -0.172 0.000 2.060 90 F HA 0.092 4.620 4.527 0.001 0.000 0.295 90 F C 2.187 177.759 175.800 -0.381 0.000 1.120 90 F CA 0.573 58.367 58.000 -0.342 0.000 1.205 90 F CB -1.151 37.544 39.000 -0.508 0.000 0.986 90 F HN 0.180 nan 8.300 nan 0.000 0.470 91 Y N -0.380 119.880 120.300 -0.067 0.000 2.269 91 Y HA -0.021 4.530 4.550 0.001 0.000 0.294 91 Y C 2.139 177.950 175.900 -0.149 0.000 1.120 91 Y CA 1.306 59.331 58.100 -0.126 0.000 1.159 91 Y CB -0.938 37.375 38.460 -0.245 0.000 1.024 91 Y HN 0.040 nan 8.280 nan 0.000 0.532 92 N N -0.770 117.858 118.700 -0.120 0.000 2.290 92 N HA -0.099 4.642 4.740 0.001 0.000 0.179 92 N C 1.552 176.852 175.510 -0.350 0.000 1.016 92 N CA 0.890 53.775 53.050 -0.275 0.000 0.871 92 N CB 0.179 38.357 38.487 -0.515 0.000 0.987 92 N HN 0.233 nan 8.380 nan 0.000 0.431 93 E N 0.540 120.492 120.200 -0.414 0.000 2.110 93 E HA 0.107 4.458 4.350 0.001 0.000 0.193 93 E C 1.911 178.446 176.600 -0.110 0.000 0.950 93 E CA 0.486 56.728 56.400 -0.263 0.000 0.840 93 E CB 0.113 29.660 29.700 -0.255 0.000 0.809 93 E HN 0.300 nan 8.360 nan 0.000 0.465 94 L N 0.087 121.249 121.223 -0.102 0.000 2.307 94 L HA 0.159 4.500 4.340 0.001 0.000 0.211 94 L C 0.265 177.179 176.870 0.072 0.000 1.099 94 L CA 0.131 54.954 54.840 -0.029 0.000 0.816 94 L CB -0.119 41.826 42.059 -0.190 0.000 0.952 94 L HN 0.023 nan 8.230 nan 0.000 0.455 95 R N 0.339 120.839 120.500 -0.001 0.000 3.201 95 R HA -0.108 4.232 4.340 0.001 0.000 0.254 95 R C -0.866 175.446 176.300 0.021 0.000 0.978 95 R CA 0.445 56.557 56.100 0.020 0.000 0.661 95 R CB -2.209 28.115 30.300 0.040 0.000 1.170 95 R HN 0.324 nan 8.270 nan 0.000 0.430 96 V N -3.521 116.353 119.914 -0.066 0.000 3.040 96 V HA 0.940 5.060 4.120 0.001 0.000 0.312 96 V C 0.080 176.001 176.094 -0.289 0.000 1.115 96 V CA -0.728 61.519 62.300 -0.089 0.000 0.998 96 V CB 2.377 34.123 31.823 -0.129 0.000 1.042 96 V HN 0.278 nan 8.190 nan 0.000 0.433 97 A N 3.068 125.799 122.820 -0.148 0.000 2.269 97 A HA 0.733 5.053 4.320 0.001 0.000 0.302 97 A C -1.237 176.208 177.584 -0.233 0.000 1.266 97 A CA -1.574 50.325 52.037 -0.230 0.000 0.894 97 A CB 0.459 19.446 19.000 -0.021 0.000 1.147 97 A HN 0.805 nan 8.150 nan 0.000 0.537 98 P HA -0.136 nan 4.420 nan 0.000 0.225 98 P C 0.429 177.534 177.300 -0.324 0.000 1.148 98 P CA 1.106 63.807 63.100 -0.666 0.000 0.779 98 P CB 0.328 31.305 31.700 -1.204 0.000 0.780 99 E N 0.082 120.185 120.200 -0.162 0.000 2.482 99 E HA -0.077 4.273 4.350 0.001 0.000 0.196 99 E C 1.270 177.798 176.600 -0.121 0.000 1.047 99 E CA 0.704 57.047 56.400 -0.096 0.000 0.869 99 E CB -0.344 29.343 29.700 -0.021 0.000 0.836 99 E HN 0.472 nan 8.360 nan 0.000 0.520 100 E N -0.420 119.689 120.200 -0.151 0.000 2.583 100 E HA 0.117 4.467 4.350 0.001 0.000 0.213 100 E C -0.369 175.908 176.600 -0.537 0.000 0.989 100 E CA -0.019 56.211 56.400 -0.284 0.000 0.991 100 E CB 0.539 30.072 29.700 -0.278 0.000 1.040 100 E HN 0.218 nan 8.360 nan 0.000 0.481 101 H N 0.189 119.140 119.070 -0.198 0.000 2.856 101 H HA 0.260 4.817 4.556 0.001 0.000 0.355 101 H C -2.698 172.453 175.328 -0.296 0.000 1.079 101 H CA -2.217 53.708 56.048 -0.205 0.000 1.240 101 H CB 1.857 31.539 29.762 -0.134 0.000 1.701 101 H HN -0.094 nan 8.280 nan 0.000 0.527 102 P HA 0.042 nan 4.420 nan 0.000 0.268 102 P C -0.344 176.777 177.300 -0.298 0.000 1.204 102 P CA 0.192 62.948 63.100 -0.574 0.000 0.768 102 P CB 0.662 31.556 31.700 -1.344 0.000 0.842 103 T N 3.847 118.318 114.554 -0.139 0.000 2.792 103 T HA 0.453 4.803 4.350 0.001 0.000 0.280 103 T C -0.456 174.429 174.700 0.309 0.000 0.990 103 T CA -0.479 61.656 62.100 0.059 0.000 0.960 103 T CB 0.445 69.268 68.868 -0.075 0.000 0.939 103 T HN 0.247 nan 8.240 nan 0.000 0.439 104 L N 5.327 126.743 121.223 0.321 0.000 2.265 104 L HA 0.633 4.974 4.340 0.001 0.000 0.289 104 L C -1.256 175.670 176.870 0.094 0.000 1.033 104 L CA -0.723 54.276 54.840 0.265 0.000 0.814 104 L CB 0.369 42.526 42.059 0.163 0.000 1.203 104 L HN 0.557 nan 8.230 nan 0.000 0.423 105 L N 3.834 125.098 121.223 0.067 0.000 2.334 105 L HA 0.621 4.962 4.340 0.001 0.000 0.272 105 L C 0.425 177.326 176.870 0.051 0.000 1.020 105 L CA -0.609 54.250 54.840 0.030 0.000 0.812 105 L CB 2.119 44.160 42.059 -0.028 0.000 1.264 105 L HN 0.612 nan 8.230 nan 0.000 0.439 106 T N -1.352 113.243 114.554 0.068 0.000 2.952 106 T HA 0.699 5.049 4.350 0.001 0.000 0.286 106 T C -0.647 174.097 174.700 0.074 0.000 1.024 106 T CA -0.714 61.416 62.100 0.051 0.000 1.029 106 T CB 1.933 70.821 68.868 0.034 0.000 1.094 106 T HN 0.759 nan 8.240 nan 0.000 0.515 107 E N 0.244 120.469 120.200 0.042 0.000 2.390 107 E HA 0.644 4.995 4.350 0.001 0.000 0.277 107 E C -0.810 175.789 176.600 -0.001 0.000 0.939 107 E CA -1.599 54.831 56.400 0.050 0.000 0.769 107 E CB 1.562 31.298 29.700 0.061 0.000 1.251 107 E HN 0.865 nan 8.360 nan 0.000 0.450 108 A N 2.265 125.081 122.820 -0.007 0.000 2.425 108 A HA 0.423 4.744 4.320 0.001 0.000 0.242 108 A C -2.193 175.300 177.584 -0.153 0.000 1.077 108 A CA -0.972 51.013 52.037 -0.087 0.000 0.781 108 A CB -0.514 18.470 19.000 -0.025 0.000 1.020 108 A HN 0.509 nan 8.150 nan 0.000 0.494 109 P HA 0.215 nan 4.420 nan 0.000 0.270 109 P C 0.101 177.305 177.300 -0.159 0.000 1.223 109 P CA 0.050 62.983 63.100 -0.280 0.000 0.785 109 P CB 0.177 31.604 31.700 -0.456 0.000 0.923 110 L N -2.372 118.821 121.223 -0.050 0.000 3.717 110 L HA -0.267 4.074 4.340 0.001 0.000 0.414 110 L C 0.346 177.240 176.870 0.040 0.000 1.228 110 L CA 0.015 54.864 54.840 0.016 0.000 0.918 110 L CB -1.835 40.248 42.059 0.041 0.000 1.865 110 L HN 0.517 nan 8.230 nan 0.000 0.922 111 N N 1.810 120.534 118.700 0.041 0.000 2.420 111 N HA 0.299 5.039 4.740 0.001 0.000 0.262 111 N C -2.124 173.445 175.510 0.098 0.000 1.144 111 N CA -1.406 51.687 53.050 0.072 0.000 0.952 111 N CB 0.779 39.312 38.487 0.076 0.000 1.081 111 N HN -0.046 nan 8.380 nan 0.000 0.480 112 P HA -0.042 nan 4.420 nan 0.000 0.261 112 P C 0.442 177.833 177.300 0.151 0.000 1.173 112 P CA 0.214 63.383 63.100 0.115 0.000 0.760 112 P CB 0.484 32.255 31.700 0.119 0.000 0.783 113 K N 2.789 123.277 120.400 0.148 0.000 2.107 113 K HA -0.264 4.056 4.320 0.001 0.000 0.211 113 K C 1.893 178.661 176.600 0.281 0.000 1.049 113 K CA 2.063 58.499 56.287 0.248 0.000 0.927 113 K CB -0.482 32.070 32.500 0.088 0.000 0.714 113 K HN 0.508 nan 8.250 nan 0.000 0.452 114 A N 1.802 124.736 122.820 0.189 0.000 1.902 114 A HA -0.214 4.107 4.320 0.001 0.000 0.217 114 A C 2.020 179.719 177.584 0.191 0.000 1.181 114 A CA 1.576 53.717 52.037 0.174 0.000 0.623 114 A CB -0.630 18.452 19.000 0.136 0.000 0.818 114 A HN 0.337 nan 8.150 nan 0.000 0.443 115 N N -0.107 118.738 118.700 0.242 0.000 2.149 115 N HA -0.204 4.536 4.740 0.001 0.000 0.188 115 N C 1.980 177.685 175.510 0.325 0.000 1.019 115 N CA 1.609 54.881 53.050 0.371 0.000 0.857 115 N CB -0.300 38.388 38.487 0.334 0.000 0.997 115 N HN 0.589 nan 8.380 nan 0.000 0.426 116 R N 0.841 121.471 120.500 0.217 0.000 2.075 116 R HA -0.053 4.288 4.340 0.001 0.000 0.232 116 R C 1.866 178.198 176.300 0.054 0.000 1.126 116 R CA 1.342 57.524 56.100 0.137 0.000 0.963 116 R CB 0.007 30.362 30.300 0.092 0.000 0.858 116 R HN 0.348 nan 8.270 nan 0.000 0.435 117 E N 0.048 120.270 120.200 0.037 0.000 2.160 117 E HA -0.194 4.157 4.350 0.001 0.000 0.195 117 E C 1.863 178.450 176.600 -0.021 0.000 0.991 117 E CA 0.961 57.363 56.400 0.002 0.000 0.810 117 E CB 0.139 29.871 29.700 0.054 0.000 0.742 117 E HN 0.210 nan 8.360 nan 0.000 0.466 118 K N 0.593 120.929 120.400 -0.107 0.000 1.984 118 K HA -0.087 4.234 4.320 0.001 0.000 0.209 118 K C 2.166 178.623 176.600 -0.239 0.000 1.046 118 K CA 1.183 57.237 56.287 -0.388 0.000 0.934 118 K CB -0.461 31.387 32.500 -1.087 0.000 0.717 118 K HN 0.190 nan 8.250 nan 0.000 0.438 119 M N 0.818 120.397 119.600 -0.035 0.000 2.103 119 M HA -0.220 4.261 4.480 0.001 0.000 0.255 119 M C 2.232 178.540 176.300 0.014 0.000 1.074 119 M CA 2.168 57.574 55.300 0.176 0.000 1.090 119 M CB -0.944 31.814 32.600 0.262 0.000 1.325 119 M HN 0.146 nan 8.290 nan 0.000 0.403 120 T N -0.455 114.110 114.554 0.018 0.000 2.674 120 T HA -0.231 4.119 4.350 0.001 0.000 0.265 120 T C 1.726 176.465 174.700 0.066 0.000 1.039 120 T CA 1.668 63.801 62.100 0.054 0.000 1.150 120 T CB -0.359 68.597 68.868 0.146 0.000 0.864 120 T HN 0.486 nan 8.240 nan 0.000 0.427 121 Q N 0.391 120.246 119.800 0.091 0.000 2.061 121 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 121 Q C 2.309 178.337 176.000 0.047 0.000 0.984 121 Q CA 1.505 57.377 55.803 0.115 0.000 0.846 121 Q CB -0.348 28.443 28.738 0.088 0.000 0.902 121 Q HN 0.534 nan 8.270 nan 0.000 0.421 122 I N 0.094 120.691 120.570 0.044 0.000 2.226 122 I HA -0.297 3.874 4.170 0.001 0.000 0.245 122 I C 2.320 178.537 176.117 0.167 0.000 1.100 122 I CA 0.752 62.138 61.300 0.143 0.000 1.374 122 I CB -0.205 38.021 38.000 0.377 0.000 1.057 122 I HN 0.383 nan 8.210 nan 0.000 0.413 123 M N -0.302 119.308 119.600 0.017 0.000 2.099 123 M HA -0.153 4.328 4.480 0.001 0.000 0.262 123 M C 2.351 178.523 176.300 -0.212 0.000 1.067 123 M CA 1.987 57.230 55.300 -0.094 0.000 1.124 123 M CB -1.106 31.242 32.600 -0.420 0.000 1.353 123 M HN 0.117 nan 8.290 nan 0.000 0.410 124 F N 0.339 120.151 119.950 -0.230 0.000 2.163 124 F HA -0.108 4.420 4.527 0.001 0.000 0.297 124 F C 2.617 178.308 175.800 -0.182 0.000 1.094 124 F CA 1.417 59.212 58.000 -0.341 0.000 1.290 124 F CB -0.649 37.781 39.000 -0.950 0.000 1.017 124 F HN 0.274 nan 8.300 nan 0.000 0.483 125 E N -0.330 119.901 120.200 0.051 0.000 2.033 125 E HA -0.127 4.223 4.350 0.001 0.000 0.189 125 E C 1.977 178.577 176.600 -0.001 0.000 0.979 125 E CA 1.710 58.150 56.400 0.067 0.000 0.802 125 E CB -0.068 29.687 29.700 0.091 0.000 0.763 125 E HN 0.225 nan 8.360 nan 0.000 0.449 126 T N -0.116 114.394 114.554 -0.074 0.000 2.809 126 T HA -0.043 4.308 4.350 0.001 0.000 0.260 126 T C 1.095 175.594 174.700 -0.336 0.000 1.039 126 T CA 1.009 62.952 62.100 -0.260 0.000 1.141 126 T CB -0.187 68.403 68.868 -0.464 0.000 0.869 126 T HN 0.135 nan 8.240 nan 0.000 0.437 127 F N 0.960 120.947 119.950 0.062 0.000 2.727 127 F HA 0.368 4.896 4.527 0.001 0.000 0.302 127 F C 1.153 176.906 175.800 -0.080 0.000 1.097 127 F CA -0.704 57.298 58.000 0.002 0.000 1.330 127 F CB -0.758 38.200 39.000 -0.070 0.000 1.084 127 F HN 0.032 nan 8.300 nan 0.000 0.578 128 N N 0.717 119.457 118.700 0.066 0.000 2.696 128 N HA -0.196 4.545 4.740 0.001 0.000 0.249 128 N C -0.143 175.362 175.510 -0.008 0.000 1.090 128 N CA 0.628 53.707 53.050 0.049 0.000 0.716 128 N CB -1.156 37.363 38.487 0.053 0.000 1.020 128 N HN 0.161 nan 8.380 nan 0.000 0.548 129 V N -2.286 117.557 119.914 -0.118 0.000 2.901 129 V HA 0.193 4.313 4.120 0.001 0.000 0.307 129 V C -0.563 175.463 176.094 -0.113 0.000 1.084 129 V CA -0.392 61.773 62.300 -0.225 0.000 1.184 129 V CB 0.773 32.347 31.823 -0.416 0.000 0.941 129 V HN 0.053 nan 8.190 nan 0.000 0.493 130 P HA 0.133 nan 4.420 nan 0.000 0.219 130 P C 0.371 177.689 177.300 0.030 0.000 1.150 130 P CA 1.968 65.036 63.100 -0.053 0.000 0.814 130 P CB 0.246 31.859 31.700 -0.145 0.000 0.787 131 A N -1.328 121.445 122.820 -0.077 0.000 2.586 131 A HA 0.744 5.065 4.320 0.001 0.000 0.291 131 A C -1.160 176.385 177.584 -0.066 0.000 1.062 131 A CA -0.554 51.514 52.037 0.052 0.000 0.666 131 A CB 0.961 19.928 19.000 -0.056 0.000 1.281 131 A HN 0.091 nan 8.150 nan 0.000 0.421 132 M N -0.579 119.165 119.600 0.240 0.000 2.773 132 M HA 0.882 5.362 4.480 0.001 0.000 0.270 132 M C -1.350 175.303 176.300 0.588 0.000 1.238 132 M CA -0.586 54.907 55.300 0.321 0.000 0.832 132 M CB 1.243 33.740 32.600 -0.172 0.000 1.672 132 M HN 1.216 nan 8.290 nan 0.000 0.480 133 Y N -0.366 120.128 120.300 0.323 0.000 2.581 133 Y HA 0.813 5.363 4.550 0.001 0.000 0.337 133 Y C -2.065 173.897 175.900 0.103 0.000 1.108 133 Y CA -0.997 57.208 58.100 0.175 0.000 1.033 133 Y CB 2.187 40.708 38.460 0.103 0.000 1.318 133 Y HN 0.750 nan 8.280 nan 0.000 0.459 134 V N 4.550 124.210 119.914 -0.424 0.000 2.407 134 V HA 0.836 4.957 4.120 0.001 0.000 0.291 134 V C -0.430 175.505 176.094 -0.265 0.000 1.018 134 V CA -0.471 61.702 62.300 -0.212 0.000 0.842 134 V CB 0.984 32.720 31.823 -0.146 0.000 0.996 134 V HN 0.884 nan 8.190 nan 0.000 0.426 135 A N 5.439 128.265 122.820 0.010 0.000 2.340 135 A HA 0.858 5.178 4.320 0.001 0.000 0.331 135 A C -0.395 177.198 177.584 0.015 0.000 1.140 135 A CA -0.715 51.381 52.037 0.098 0.000 0.801 135 A CB 0.770 19.857 19.000 0.145 0.000 1.234 135 A HN 0.789 nan 8.150 nan 0.000 0.469 136 I N 2.125 122.694 120.570 -0.002 0.000 2.533 136 I HA -0.037 4.134 4.170 0.001 0.000 0.284 136 I C 1.405 177.466 176.117 -0.095 0.000 1.109 136 I CA 0.159 61.429 61.300 -0.050 0.000 1.412 136 I CB 0.974 38.941 38.000 -0.054 0.000 1.396 136 I HN 0.899 nan 8.210 nan 0.000 0.543 137 Q N 4.738 124.488 119.800 -0.083 0.000 2.061 137 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 137 Q C 2.284 178.216 176.000 -0.115 0.000 0.984 137 Q CA 2.140 57.894 55.803 -0.080 0.000 0.846 137 Q CB -0.171 28.539 28.738 -0.047 0.000 0.902 137 Q HN 0.910 nan 8.270 nan 0.000 0.421 138 A N 0.218 122.963 122.820 -0.124 0.000 1.933 138 A HA -0.154 4.167 4.320 0.001 0.000 0.218 138 A C 2.329 179.790 177.584 -0.207 0.000 1.175 138 A CA 1.415 53.376 52.037 -0.127 0.000 0.628 138 A CB -0.703 18.235 19.000 -0.104 0.000 0.814 138 A HN 0.226 nan 8.150 nan 0.000 0.444 139 V N 0.276 120.022 119.914 -0.280 0.000 2.295 139 V HA -0.277 3.844 4.120 0.001 0.000 0.246 139 V C 2.560 178.181 176.094 -0.788 0.000 1.049 139 V CA 1.976 63.961 62.300 -0.524 0.000 1.024 139 V CB -0.873 30.660 31.823 -0.483 0.000 0.648 139 V HN 0.587 nan 8.190 nan 0.000 0.447 140 L N -0.148 120.771 121.223 -0.505 0.000 2.042 140 L HA -0.199 4.141 4.340 0.001 0.000 0.210 140 L C 2.677 179.421 176.870 -0.209 0.000 1.076 140 L CA 1.827 56.460 54.840 -0.345 0.000 0.749 140 L CB -0.827 41.126 42.059 -0.177 0.000 0.893 140 L HN 0.313 nan 8.230 nan 0.000 0.432 141 S N 0.103 115.708 115.700 -0.159 0.000 2.359 141 S HA -0.208 4.263 4.470 0.001 0.000 0.224 141 S C 1.882 176.442 174.600 -0.067 0.000 1.035 141 S CA 1.443 59.598 58.200 -0.075 0.000 1.018 141 S CB -0.390 62.778 63.200 -0.054 0.000 0.876 141 S HN 0.227 nan 8.310 nan 0.000 0.448 142 L N 0.961 122.105 121.223 -0.132 0.000 2.012 142 L HA -0.143 4.198 4.340 0.001 0.000 0.210 142 L C 2.029 178.936 176.870 0.062 0.000 1.073 142 L CA 1.847 56.652 54.840 -0.059 0.000 0.748 142 L CB -0.911 41.086 42.059 -0.102 0.000 0.891 142 L HN 0.283 nan 8.230 nan 0.000 0.431 143 Y N -0.164 120.091 120.300 -0.076 0.000 2.165 143 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 143 Y C 2.614 178.474 175.900 -0.066 0.000 1.155 143 Y CA 0.724 58.769 58.100 -0.091 0.000 1.164 143 Y CB -1.706 36.673 38.460 -0.135 0.000 0.978 143 Y HN 0.306 nan 8.280 nan 0.000 0.513 144 A N -0.327 122.560 122.820 0.112 0.000 2.070 144 A HA -0.150 4.171 4.320 0.001 0.000 0.220 144 A C 2.312 179.930 177.584 0.057 0.000 1.159 144 A CA 1.822 53.899 52.037 0.067 0.000 0.656 144 A CB -0.873 18.163 19.000 0.060 0.000 0.800 144 A HN 0.458 nan 8.150 nan 0.000 0.453 145 S N -2.088 113.644 115.700 0.054 0.000 2.575 145 S HA 0.392 4.862 4.470 0.001 0.000 0.215 145 S C 1.268 175.892 174.600 0.041 0.000 0.966 145 S CA 1.001 59.227 58.200 0.044 0.000 0.911 145 S CB -0.256 62.966 63.200 0.037 0.000 0.780 145 S HN 1.909 nan 8.310 nan 0.000 0.514 146 G N 0.950 109.776 108.800 0.044 0.000 2.132 146 G HA2 -0.220 3.741 3.960 0.001 0.000 0.228 146 G HA3 -0.220 3.741 3.960 0.001 0.000 0.228 146 G C -0.066 174.847 174.900 0.020 0.000 1.000 146 G CA -0.100 45.013 45.100 0.022 0.000 0.693 146 G HN 0.653 nan 8.290 nan 0.000 0.515 147 R N -1.145 119.384 120.500 0.048 0.000 2.854 147 R HA 0.714 5.055 4.340 0.001 0.000 0.271 147 R C 1.252 177.601 176.300 0.081 0.000 0.994 147 R CA -0.214 55.912 56.100 0.043 0.000 0.945 147 R CB 1.277 31.603 30.300 0.044 0.000 1.194 147 R HN 0.233 nan 8.270 nan 0.000 0.476 148 T N -3.541 111.034 114.554 0.035 0.000 2.971 148 T HA 0.131 4.481 4.350 0.001 0.000 0.252 148 T C 0.570 175.285 174.700 0.024 0.000 1.022 148 T CA 0.156 62.284 62.100 0.047 0.000 0.980 148 T CB 0.481 69.318 68.868 -0.051 0.000 1.044 148 T HN 0.387 nan 8.240 nan 0.000 0.501 149 T N 1.210 115.772 114.554 0.013 0.000 2.863 149 T HA 0.727 5.078 4.350 0.001 0.000 0.285 149 T C -0.058 174.677 174.700 0.058 0.000 1.009 149 T CA -0.073 62.054 62.100 0.045 0.000 0.989 149 T CB 1.572 70.471 68.868 0.051 0.000 1.004 149 T HN 0.755 nan 8.240 nan 0.000 0.455 150 G N 1.212 110.050 108.800 0.063 0.000 2.352 150 G HA2 0.347 4.308 3.960 0.001 0.000 0.302 150 G HA3 0.347 4.308 3.960 0.001 0.000 0.302 150 G C -2.039 172.869 174.900 0.013 0.000 1.370 150 G CA -0.945 44.178 45.100 0.038 0.000 0.918 150 G HN 0.853 nan 8.290 nan 0.000 0.610 151 I N 0.867 121.434 120.570 -0.004 0.000 2.389 151 I HA 0.636 4.807 4.170 0.001 0.000 0.288 151 I C -0.420 175.688 176.117 -0.015 0.000 0.999 151 I CA -1.051 60.235 61.300 -0.024 0.000 1.129 151 I CB 1.410 39.376 38.000 -0.056 0.000 1.288 151 I HN 0.359 nan 8.210 nan 0.000 0.444 152 V N 7.910 127.810 119.914 -0.023 0.000 2.481 152 V HA 0.303 4.424 4.120 0.001 0.000 0.286 152 V C -0.241 175.848 176.094 -0.008 0.000 1.042 152 V CA -0.652 61.638 62.300 -0.017 0.000 0.928 152 V CB 1.603 33.404 31.823 -0.037 0.000 0.986 152 V HN 0.542 nan 8.190 nan 0.000 0.462 153 L N 4.449 125.672 121.223 0.001 0.000 2.276 153 L HA 0.612 4.953 4.340 0.001 0.000 0.286 153 L C -0.656 176.218 176.870 0.007 0.000 1.024 153 L CA 0.170 55.011 54.840 0.002 0.000 0.826 153 L CB 1.153 43.209 42.059 -0.006 0.000 1.211 153 L HN 0.651 nan 8.230 nan 0.000 0.422 154 D N 2.883 123.298 120.400 0.024 0.000 2.414 154 D HA 0.407 5.047 4.640 0.001 0.000 0.232 154 D C -1.316 175.004 176.300 0.033 0.000 1.070 154 D CA 0.123 54.140 54.000 0.028 0.000 0.839 154 D CB 1.514 42.336 40.800 0.037 0.000 1.079 154 D HN 0.409 nan 8.370 nan 0.000 0.521 155 S N 2.516 118.222 115.700 0.010 0.000 2.756 155 S HA 0.731 5.201 4.470 0.001 0.000 0.303 155 S C 0.157 174.756 174.600 -0.002 0.000 1.135 155 S CA -0.419 57.781 58.200 0.001 0.000 1.066 155 S CB 0.754 63.948 63.200 -0.010 0.000 1.008 155 S HN 0.509 nan 8.310 nan 0.000 0.482 156 G N 2.821 111.619 108.800 -0.002 0.000 3.410 156 G HA2 0.254 4.215 3.960 0.001 0.000 0.189 156 G HA3 0.254 4.215 3.960 0.001 0.000 0.189 156 G C 0.249 175.138 174.900 -0.019 0.000 1.404 156 G CA -0.002 45.086 45.100 -0.020 0.000 0.898 156 G HN 0.595 nan 8.290 nan 0.000 0.650 157 D N -1.094 119.288 120.400 -0.031 0.000 2.201 157 D HA 0.112 4.753 4.640 0.001 0.000 0.209 157 D C 2.340 178.617 176.300 -0.039 0.000 0.961 157 D CA 1.575 55.553 54.000 -0.036 0.000 0.861 157 D CB -0.108 40.660 40.800 -0.054 0.000 0.997 157 D HN 0.331 nan 8.370 nan 0.000 0.486 158 G N -0.545 108.227 108.800 -0.046 0.000 2.559 158 G HA2 0.232 4.192 3.960 0.001 0.000 0.209 158 G HA3 0.232 4.192 3.960 0.001 0.000 0.209 158 G C 0.157 175.085 174.900 0.046 0.000 1.151 158 G CA 0.324 45.386 45.100 -0.063 0.000 0.824 158 G HN 0.220 nan 8.290 nan 0.000 0.543 159 V N -0.000 119.939 119.914 0.042 0.000 3.078 159 V HA 0.714 4.834 4.120 0.001 0.000 0.311 159 V C -1.210 174.850 176.094 -0.057 0.000 1.138 159 V CA -0.508 61.795 62.300 0.006 0.000 1.007 159 V CB 2.432 34.262 31.823 0.012 0.000 1.045 159 V HN 0.113 nan 8.190 nan 0.000 0.432 160 T N 3.693 118.143 114.554 -0.173 0.000 2.829 160 T HA 0.692 5.043 4.350 0.001 0.000 0.280 160 T C -1.331 173.179 174.700 -0.316 0.000 0.999 160 T CA -0.181 61.826 62.100 -0.154 0.000 0.983 160 T CB 0.939 69.732 68.868 -0.125 0.000 0.968 160 T HN 0.807 nan 8.240 nan 0.000 0.446 161 H N 1.237 120.283 119.070 -0.041 0.000 2.768 161 H HA 0.470 5.027 4.556 0.001 0.000 0.371 161 H C -0.539 174.758 175.328 -0.053 0.000 1.151 161 H CA -0.692 55.329 56.048 -0.045 0.000 1.165 161 H CB 1.357 31.098 29.762 -0.036 0.000 1.722 161 H HN 0.485 nan 8.280 nan 0.000 0.543 162 N N 1.163 119.906 118.700 0.072 0.000 2.446 162 N HA 0.439 5.180 4.740 0.001 0.000 0.265 162 N C -1.527 173.987 175.510 0.007 0.000 0.975 162 N CA -0.457 52.600 53.050 0.011 0.000 0.928 162 N CB 1.659 40.127 38.487 -0.031 0.000 1.160 162 N HN 0.138 nan 8.380 nan 0.000 0.495 163 V N 3.884 123.789 119.914 -0.015 0.000 2.380 163 V HA 0.439 4.560 4.120 0.001 0.000 0.286 163 V C -2.341 173.723 176.094 -0.051 0.000 1.015 163 V CA -1.785 60.491 62.300 -0.041 0.000 0.834 163 V CB 1.330 33.120 31.823 -0.056 0.000 1.009 163 V HN 0.556 nan 8.190 nan 0.000 0.428 164 P HA 0.521 nan 4.420 nan 0.000 0.280 164 P C -0.744 176.552 177.300 -0.007 0.000 1.244 164 P CA -0.124 62.946 63.100 -0.050 0.000 0.784 164 P CB 0.993 32.639 31.700 -0.090 0.000 0.913 165 I N 3.072 123.661 120.570 0.031 0.000 2.498 165 I HA 0.368 4.539 4.170 0.001 0.000 0.290 165 I C -0.989 175.228 176.117 0.167 0.000 1.032 165 I CA -0.911 60.430 61.300 0.070 0.000 1.073 165 I CB 1.859 39.858 38.000 -0.002 0.000 1.251 165 I HN 0.283 nan 8.210 nan 0.000 0.426 166 Y N 5.109 125.445 120.300 0.061 0.000 2.338 166 Y HA 0.302 4.852 4.550 0.001 0.000 0.333 166 Y C 0.250 176.223 175.900 0.122 0.000 0.968 166 Y CA -0.928 57.215 58.100 0.073 0.000 1.123 166 Y CB 1.128 39.626 38.460 0.063 0.000 1.165 166 Y HN 0.708 nan 8.280 nan 0.000 0.452 167 E N 4.163 124.105 120.200 -0.430 0.000 2.328 167 E HA -0.276 4.075 4.350 0.001 0.000 0.233 167 E C 1.014 177.612 176.600 -0.004 0.000 1.219 167 E CA 0.958 57.175 56.400 -0.304 0.000 0.717 167 E CB -1.367 28.045 29.700 -0.481 0.000 1.210 167 E HN 1.239 nan 8.360 nan 0.000 0.381 168 G N -1.190 107.597 108.800 -0.021 0.000 2.176 168 G HA2 -0.339 3.621 3.960 0.001 0.000 0.253 168 G HA3 -0.339 3.621 3.960 0.001 0.000 0.253 168 G C -0.308 174.348 174.900 -0.407 0.000 0.979 168 G CA 0.430 45.457 45.100 -0.120 0.000 0.641 168 G HN 0.308 nan 8.290 nan 0.000 0.530 169 Y N 0.688 120.993 120.300 0.009 0.000 2.391 169 Y HA 0.715 5.266 4.550 0.001 0.000 0.341 169 Y C 0.637 176.558 175.900 0.035 0.000 0.965 169 Y CA -0.692 57.410 58.100 0.004 0.000 1.067 169 Y CB 1.732 40.169 38.460 -0.039 0.000 1.199 169 Y HN 0.481 nan 8.280 nan 0.000 0.450 170 A N 3.634 126.529 122.820 0.126 0.000 2.520 170 A HA 0.395 4.716 4.320 0.001 0.000 0.235 170 A C -0.499 177.153 177.584 0.114 0.000 1.065 170 A CA -0.115 51.967 52.037 0.074 0.000 0.764 170 A CB 0.009 19.026 19.000 0.028 0.000 1.002 170 A HN 0.820 nan 8.150 nan 0.000 0.502 171 L N 3.678 124.936 121.223 0.059 0.000 2.335 171 L HA 0.251 4.592 4.340 0.001 0.000 0.268 171 L C -1.763 175.088 176.870 -0.032 0.000 1.037 171 L CA -1.582 53.293 54.840 0.059 0.000 0.895 171 L CB 1.542 43.609 42.059 0.012 0.000 1.266 171 L HN 0.528 nan 8.230 nan 0.000 0.439 172 P HA -0.213 nan 4.420 nan 0.000 0.216 172 P C 1.249 178.555 177.300 0.010 0.000 1.150 172 P CA 1.569 64.692 63.100 0.039 0.000 0.843 172 P CB 0.025 31.779 31.700 0.089 0.000 0.787 173 H N -1.721 117.355 119.070 0.010 0.000 2.491 173 H HA 0.204 4.761 4.556 0.001 0.000 0.290 173 H C 1.456 176.777 175.328 -0.012 0.000 1.050 173 H CA 1.198 57.245 56.048 -0.002 0.000 1.309 173 H CB -0.713 29.044 29.762 -0.008 0.000 1.392 173 H HN 0.060 nan 8.280 nan 0.000 0.554 174 A N 1.102 123.521 122.820 -0.670 0.000 2.348 174 A HA 0.277 4.598 4.320 0.001 0.000 0.224 174 A C 0.650 178.106 177.584 -0.213 0.000 1.227 174 A CA -0.488 51.277 52.037 -0.454 0.000 0.885 174 A CB -0.145 18.514 19.000 -0.568 0.000 0.933 174 A HN 0.329 nan 8.150 nan 0.000 0.506 175 I N 1.765 122.250 120.570 -0.142 0.000 2.648 175 I HA 0.091 4.261 4.170 0.001 0.000 0.284 175 I C -0.146 175.961 176.117 -0.017 0.000 1.153 175 I CA 0.377 61.646 61.300 -0.052 0.000 1.426 175 I CB 0.697 38.689 38.000 -0.013 0.000 1.381 175 I HN 0.198 nan 8.210 nan 0.000 0.571 176 M N 6.701 126.304 119.600 0.005 0.000 2.311 176 M HA 0.405 4.886 4.480 0.001 0.000 0.325 176 M C -0.421 175.876 176.300 -0.005 0.000 1.061 176 M CA -0.481 54.810 55.300 -0.015 0.000 0.957 176 M CB 1.645 34.213 32.600 -0.054 0.000 1.646 176 M HN 0.517 nan 8.290 nan 0.000 0.434 177 R N 2.928 123.391 120.500 -0.061 0.000 2.338 177 R HA 0.684 5.025 4.340 0.001 0.000 0.317 177 R C -1.812 174.351 176.300 -0.228 0.000 0.968 177 R CA -0.648 55.312 56.100 -0.235 0.000 0.849 177 R CB 1.153 31.372 30.300 -0.134 0.000 1.128 177 R HN 0.620 nan 8.270 nan 0.000 0.448 178 L N 4.296 125.346 121.223 -0.289 0.000 2.343 178 L HA 0.408 4.748 4.340 0.001 0.000 0.278 178 L C -1.337 175.418 176.870 -0.192 0.000 0.996 178 L CA -0.301 54.417 54.840 -0.203 0.000 0.831 178 L CB 1.821 43.775 42.059 -0.176 0.000 1.232 178 L HN 0.629 nan 8.230 nan 0.000 0.413 179 D N 6.484 126.787 120.400 -0.162 0.000 2.741 179 D HA 0.319 4.960 4.640 0.001 0.000 0.233 179 D C -0.730 175.539 176.300 -0.051 0.000 1.160 179 D CA 0.625 54.554 54.000 -0.119 0.000 1.003 179 D CB 0.112 40.754 40.800 -0.263 0.000 1.064 179 D HN 0.426 nan 8.370 nan 0.000 0.503 180 L N 0.479 121.670 121.223 -0.052 0.000 2.505 180 L HA 0.713 5.054 4.340 0.001 0.000 0.266 180 L C -1.337 175.508 176.870 -0.041 0.000 0.954 180 L CA -0.333 54.479 54.840 -0.047 0.000 0.852 180 L CB 1.470 43.476 42.059 -0.088 0.000 1.282 180 L HN 0.244 nan 8.230 nan 0.000 0.403 181 A N 2.755 125.567 122.820 -0.014 0.000 3.201 181 A HA 0.647 4.967 4.320 0.001 0.000 0.303 181 A C 0.697 178.295 177.584 0.023 0.000 1.173 181 A CA 0.167 52.202 52.037 -0.003 0.000 0.621 181 A CB 0.088 19.087 19.000 -0.002 0.000 1.468 181 A HN 0.786 nan 8.150 nan 0.000 0.632 182 G N -0.277 108.543 108.800 0.033 0.000 2.446 182 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 182 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 182 G C 1.456 176.381 174.900 0.042 0.000 1.168 182 G CA 1.573 46.706 45.100 0.056 0.000 0.771 182 G HN 0.832 nan 8.290 nan 0.000 0.551 183 R N 0.391 120.897 120.500 0.011 0.000 2.105 183 R HA -0.093 4.248 4.340 0.001 0.000 0.239 183 R C 2.040 178.355 176.300 0.024 0.000 1.135 183 R CA 1.837 57.939 56.100 0.003 0.000 0.967 183 R CB -0.240 30.046 30.300 -0.024 0.000 0.861 183 R HN 0.277 nan 8.270 nan 0.000 0.442 184 D N 0.555 120.973 120.400 0.031 0.000 2.117 184 D HA -0.151 4.489 4.640 0.001 0.000 0.198 184 D C 1.982 178.333 176.300 0.085 0.000 0.982 184 D CA 1.100 55.128 54.000 0.047 0.000 0.828 184 D CB -0.128 40.688 40.800 0.026 0.000 0.967 184 D HN 0.318 nan 8.370 nan 0.000 0.464 185 L N 0.859 122.134 121.223 0.086 0.000 2.191 185 L HA -0.122 4.218 4.340 0.001 0.000 0.212 185 L C 2.441 179.394 176.870 0.138 0.000 1.103 185 L CA 0.935 55.856 54.840 0.136 0.000 0.769 185 L CB -0.656 41.486 42.059 0.137 0.000 0.908 185 L HN 0.022 nan 8.230 nan 0.000 0.438 186 T N -0.903 113.701 114.554 0.083 0.000 2.737 186 T HA -0.142 4.208 4.350 0.001 0.000 0.265 186 T C 1.429 176.148 174.700 0.031 0.000 1.038 186 T CA 1.384 63.502 62.100 0.031 0.000 1.144 186 T CB -0.192 68.675 68.868 -0.002 0.000 0.866 186 T HN 0.308 nan 8.240 nan 0.000 0.434 187 D N 0.355 120.791 120.400 0.060 0.000 2.104 187 D HA -0.100 4.541 4.640 0.001 0.000 0.194 187 D C 1.727 178.094 176.300 0.112 0.000 0.994 187 D CA 1.019 55.063 54.000 0.073 0.000 0.830 187 D CB -0.531 40.316 40.800 0.078 0.000 0.959 187 D HN 0.381 nan 8.370 nan 0.000 0.452 188 Y N 1.122 121.434 120.300 0.020 0.000 2.224 188 Y HA -0.152 4.398 4.550 0.001 0.000 0.289 188 Y C 2.080 177.995 175.900 0.025 0.000 1.146 188 Y CA 0.805 58.921 58.100 0.027 0.000 1.182 188 Y CB -0.422 38.061 38.460 0.037 0.000 0.983 188 Y HN -0.059 nan 8.280 nan 0.000 0.524 189 L N 0.001 121.178 121.223 -0.077 0.000 2.093 189 L HA -0.206 4.135 4.340 0.001 0.000 0.208 189 L C 2.146 178.944 176.870 -0.121 0.000 1.085 189 L CA 1.745 56.490 54.840 -0.159 0.000 0.755 189 L CB -0.729 41.280 42.059 -0.082 0.000 0.904 189 L HN 0.298 nan 8.230 nan 0.000 0.435 190 M N -0.135 119.438 119.600 -0.044 0.000 2.065 190 M HA -0.254 4.227 4.480 0.001 0.000 0.259 190 M C 2.206 178.548 176.300 0.070 0.000 1.069 190 M CA 2.467 57.804 55.300 0.062 0.000 1.110 190 M CB -0.664 31.989 32.600 0.089 0.000 1.328 190 M HN 0.348 nan 8.290 nan 0.000 0.405 191 K N 1.544 121.938 120.400 -0.010 0.000 2.002 191 K HA -0.161 4.159 4.320 0.001 0.000 0.209 191 K C 1.636 178.185 176.600 -0.086 0.000 1.048 191 K CA 1.920 58.191 56.287 -0.026 0.000 0.930 191 K CB -0.986 31.509 32.500 -0.007 0.000 0.714 191 K HN 0.405 nan 8.250 nan 0.000 0.438 192 I N -0.436 119.990 120.570 -0.240 0.000 3.010 192 I HA -0.077 4.093 4.170 0.001 0.000 0.271 192 I C 1.394 177.465 176.117 -0.078 0.000 1.293 192 I CA 0.993 62.155 61.300 -0.229 0.000 1.452 192 I CB -0.281 37.466 38.000 -0.421 0.000 1.082 192 I HN 0.058 nan 8.210 nan 0.000 0.484 193 L N 0.178 121.404 121.223 0.005 0.000 2.262 193 L HA 0.124 4.464 4.340 0.001 0.000 0.197 193 L C 2.412 179.414 176.870 0.220 0.000 1.073 193 L CA 1.567 56.509 54.840 0.170 0.000 0.800 193 L CB -1.379 40.816 42.059 0.227 0.000 0.987 193 L HN 0.151 nan 8.230 nan 0.000 0.470 194 T N -0.599 114.044 114.554 0.149 0.000 3.007 194 T HA -0.131 4.219 4.350 0.001 0.000 0.270 194 T C 1.614 176.317 174.700 0.006 0.000 1.107 194 T CA 0.992 63.129 62.100 0.062 0.000 1.118 194 T CB -0.097 68.811 68.868 0.068 0.000 0.889 194 T HN 0.330 nan 8.240 nan 0.000 0.506 195 E N 0.726 120.928 120.200 0.004 0.000 2.158 195 E HA 0.038 4.389 4.350 0.001 0.000 0.191 195 E C 2.039 178.622 176.600 -0.028 0.000 0.982 195 E CA 0.431 56.819 56.400 -0.020 0.000 0.823 195 E CB 0.033 29.715 29.700 -0.029 0.000 0.766 195 E HN 0.219 nan 8.360 nan 0.000 0.468 196 R N -0.473 120.027 120.500 -0.000 0.000 2.423 196 R HA 0.021 4.362 4.340 0.001 0.000 0.248 196 R C 0.613 176.820 176.300 -0.154 0.000 1.019 196 R CA 0.611 56.701 56.100 -0.018 0.000 1.119 196 R CB -0.022 30.326 30.300 0.080 0.000 1.176 196 R HN 0.295 nan 8.270 nan 0.000 0.526 197 G N -0.499 108.203 108.800 -0.163 0.000 2.241 197 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 197 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 197 G C -0.256 174.430 174.900 -0.355 0.000 0.998 197 G CA -0.045 44.887 45.100 -0.280 0.000 0.621 197 G HN 0.337 nan 8.290 nan 0.000 0.519 198 Y N 1.705 121.890 120.300 -0.191 0.000 2.526 198 Y HA 0.485 5.036 4.550 0.001 0.000 0.330 198 Y C 1.061 176.531 175.900 -0.717 0.000 1.156 198 Y CA 0.658 58.516 58.100 -0.403 0.000 1.419 198 Y CB 1.296 39.558 38.460 -0.331 0.000 1.250 198 Y HN 0.120 nan 8.280 nan 0.000 0.540 199 S N 4.815 120.146 115.700 -0.616 0.000 2.448 199 S HA 0.609 5.080 4.470 0.001 0.000 0.320 199 S C -0.375 173.831 174.600 -0.657 0.000 1.071 199 S CA -0.502 57.377 58.200 -0.535 0.000 1.113 199 S CB -0.427 62.631 63.200 -0.236 0.000 0.972 199 S HN 0.631 nan 8.310 nan 0.000 0.465 200 F N 2.139 122.121 119.950 0.052 0.000 1.837 200 F HA 0.314 4.842 4.527 0.001 0.000 0.229 200 F C 0.831 176.646 175.800 0.024 0.000 1.246 200 F CA -0.781 57.241 58.000 0.037 0.000 1.302 200 F CB -0.320 38.699 39.000 0.031 0.000 1.918 200 F HN 0.122 nan 8.300 nan 0.000 0.224 201 V N 2.510 122.656 119.914 0.386 0.000 5.500 201 V HA -0.196 3.925 4.120 0.001 0.000 0.218 201 V C -0.284 175.883 176.094 0.121 0.000 0.706 201 V CA 1.672 64.090 62.300 0.197 0.000 0.574 201 V CB -2.472 29.427 31.823 0.127 0.000 0.227 201 V HN 0.810 nan 8.190 nan 0.000 0.528 202 T N -0.192 114.433 114.554 0.119 0.000 3.291 202 T HA 0.443 4.794 4.350 0.001 0.000 0.344 202 T C 1.127 175.862 174.700 0.058 0.000 1.293 202 T CA 0.472 62.617 62.100 0.075 0.000 1.108 202 T CB 1.640 70.550 68.868 0.071 0.000 1.231 202 T HN 0.825 nan 8.240 nan 0.000 0.474 203 T N 2.985 117.560 114.554 0.035 0.000 2.572 203 T HA -0.294 4.057 4.350 0.001 0.000 0.258 203 T C 2.154 176.864 174.700 0.016 0.000 1.154 203 T CA 2.238 64.349 62.100 0.019 0.000 1.157 203 T CB -1.125 67.750 68.868 0.012 0.000 0.856 203 T HN 0.981 nan 8.240 nan 0.000 0.443 204 A N 0.934 123.768 122.820 0.022 0.000 2.066 204 A HA 0.112 4.433 4.320 0.001 0.000 0.218 204 A C 2.118 179.719 177.584 0.028 0.000 1.157 204 A CA 1.483 53.533 52.037 0.021 0.000 0.670 204 A CB -0.528 18.486 19.000 0.023 0.000 0.804 204 A HN 0.723 nan 8.150 nan 0.000 0.453 205 E N -0.747 119.481 120.200 0.047 0.000 2.481 205 E HA 0.016 4.367 4.350 0.001 0.000 0.198 205 E C 1.755 178.374 176.600 0.033 0.000 1.027 205 E CA 0.050 56.494 56.400 0.074 0.000 0.900 205 E CB 0.174 29.953 29.700 0.131 0.000 0.993 205 E HN 0.746 nan 8.360 nan 0.000 0.482 206 R N 0.075 120.570 120.500 -0.008 0.000 2.276 206 R HA 0.099 4.440 4.340 0.001 0.000 0.196 206 R C 1.203 177.424 176.300 -0.132 0.000 0.961 206 R CA 0.476 56.520 56.100 -0.093 0.000 1.024 206 R CB -0.062 30.216 30.300 -0.037 0.000 0.940 206 R HN 0.077 nan 8.270 nan 0.000 0.480 207 E N 1.280 121.435 120.200 -0.075 0.000 2.409 207 E HA -0.066 4.285 4.350 0.001 0.000 0.198 207 E C 1.625 178.176 176.600 -0.083 0.000 1.024 207 E CA 0.722 57.084 56.400 -0.063 0.000 0.861 207 E CB -0.043 29.643 29.700 -0.023 0.000 0.788 207 E HN 0.478 nan 8.360 nan 0.000 0.521 208 I N 0.792 121.286 120.570 -0.126 0.000 2.333 208 I HA -0.191 3.980 4.170 0.001 0.000 0.246 208 I C 2.606 178.515 176.117 -0.347 0.000 1.106 208 I CA 0.650 61.865 61.300 -0.141 0.000 1.411 208 I CB -0.328 37.614 38.000 -0.096 0.000 1.082 208 I HN 0.048 nan 8.210 nan 0.000 0.420 209 V N -0.830 118.797 119.914 -0.478 0.000 2.427 209 V HA -0.192 3.929 4.120 0.001 0.000 0.248 209 V C 2.486 178.411 176.094 -0.282 0.000 1.051 209 V CA 1.292 63.299 62.300 -0.489 0.000 1.048 209 V CB -0.910 30.608 31.823 -0.509 0.000 0.666 209 V HN 0.300 nan 8.190 nan 0.000 0.456 210 R N 0.514 120.900 120.500 -0.190 0.000 2.082 210 R HA -0.203 4.138 4.340 0.001 0.000 0.234 210 R C 2.275 178.505 176.300 -0.117 0.000 1.136 210 R CA 2.282 58.312 56.100 -0.116 0.000 0.935 210 R CB -0.816 29.437 30.300 -0.079 0.000 0.842 210 R HN 0.629 nan 8.270 nan 0.000 0.430 211 D N 0.485 120.822 120.400 -0.106 0.000 2.133 211 D HA -0.166 4.475 4.640 0.001 0.000 0.195 211 D C 1.802 178.034 176.300 -0.114 0.000 0.997 211 D CA 1.301 55.272 54.000 -0.048 0.000 0.840 211 D CB -0.044 40.796 40.800 0.066 0.000 0.947 211 D HN 0.178 nan 8.370 nan 0.000 0.452 212 I N -0.016 120.341 120.570 -0.356 0.000 2.202 212 I HA -0.210 3.960 4.170 0.001 0.000 0.242 212 I C 2.501 178.504 176.117 -0.190 0.000 1.091 212 I CA 0.932 61.941 61.300 -0.484 0.000 1.368 212 I CB -0.317 37.253 38.000 -0.717 0.000 1.058 212 I HN 0.025 nan 8.210 nan 0.000 0.410 213 K N 1.369 121.686 120.400 -0.139 0.000 2.009 213 K HA -0.234 4.087 4.320 0.001 0.000 0.210 213 K C 1.914 178.513 176.600 -0.003 0.000 1.049 213 K CA 1.894 58.178 56.287 -0.005 0.000 0.929 213 K CB -0.070 32.441 32.500 0.018 0.000 0.714 213 K HN 0.355 nan 8.250 nan 0.000 0.440 214 E N -0.140 120.015 120.200 -0.075 0.000 2.274 214 E HA -0.131 4.219 4.350 0.001 0.000 0.194 214 E C 1.760 178.327 176.600 -0.056 0.000 0.996 214 E CA 0.923 57.252 56.400 -0.119 0.000 0.840 214 E CB 0.210 29.849 29.700 -0.102 0.000 0.772 214 E HN 0.311 nan 8.360 nan 0.000 0.491 215 K N -0.244 120.153 120.400 -0.005 0.000 2.335 215 K HA 0.161 4.481 4.320 0.001 0.000 0.195 215 K C 1.605 178.252 176.600 0.078 0.000 1.058 215 K CA 0.297 56.613 56.287 0.048 0.000 0.988 215 K CB 0.619 33.184 32.500 0.108 0.000 0.880 215 K HN 0.025 nan 8.250 nan 0.000 0.513 216 L N -0.022 121.249 121.223 0.079 0.000 2.878 216 L HA 0.210 4.550 4.340 0.001 0.000 0.253 216 L C 0.233 177.239 176.870 0.227 0.000 1.135 216 L CA -0.391 54.528 54.840 0.132 0.000 0.943 216 L CB 0.946 43.059 42.059 0.091 0.000 1.307 216 L HN 0.046 nan 8.230 nan 0.000 0.545 217 C N 0.811 120.253 119.300 0.237 0.000 2.604 217 C HA 0.419 4.879 4.460 0.001 0.000 0.396 217 C C -0.087 175.205 174.990 0.504 0.000 1.282 217 C CA -0.400 58.821 59.018 0.339 0.000 2.292 217 C CB -0.438 27.530 27.740 0.380 0.000 2.633 217 C HN 0.398 nan 8.230 nan 0.000 0.620 218 Y N -1.256 119.217 120.300 0.289 0.000 2.624 218 Y HA 0.661 5.212 4.550 0.001 0.000 0.334 218 Y C -1.260 174.769 175.900 0.215 0.000 1.155 218 Y CA -1.315 56.940 58.100 0.258 0.000 1.046 218 Y CB 0.401 38.968 38.460 0.179 0.000 1.316 218 Y HN 0.291 nan 8.280 nan 0.000 0.457 219 V N 3.118 123.165 119.914 0.223 0.000 2.383 219 V HA 0.710 4.831 4.120 0.001 0.000 0.275 219 V C 0.493 176.635 176.094 0.079 0.000 1.036 219 V CA -0.245 62.099 62.300 0.073 0.000 0.889 219 V CB 0.689 32.569 31.823 0.096 0.000 0.985 219 V HN 1.013 nan 8.190 nan 0.000 0.459 220 A N 4.212 127.007 122.820 -0.041 0.000 2.388 220 A HA 0.447 4.767 4.320 0.001 0.000 0.257 220 A C 0.925 178.449 177.584 -0.100 0.000 1.095 220 A CA -0.343 51.644 52.037 -0.085 0.000 0.791 220 A CB 0.390 19.193 19.000 -0.327 0.000 1.029 220 A HN 0.848 nan 8.150 nan 0.000 0.489 221 L N 0.932 122.109 121.223 -0.077 0.000 2.083 221 L HA 0.012 4.353 4.340 0.001 0.000 0.209 221 L C 0.375 177.176 176.870 -0.115 0.000 1.083 221 L CA 2.049 56.832 54.840 -0.094 0.000 0.752 221 L CB -0.189 41.834 42.059 -0.061 0.000 0.899 221 L HN 0.756 nan 8.230 nan 0.000 0.433 222 D N -2.018 118.319 120.400 -0.105 0.000 2.686 222 D HA 0.023 4.664 4.640 0.001 0.000 0.249 222 D C 0.453 176.715 176.300 -0.064 0.000 1.260 222 D CA -0.452 53.504 54.000 -0.074 0.000 0.910 222 D CB 1.112 41.871 40.800 -0.067 0.000 1.323 222 D HN 0.029 nan 8.370 nan 0.000 0.561 223 F N 4.098 123.972 119.950 -0.127 0.000 2.051 223 F HA -0.154 4.374 4.527 0.001 0.000 0.296 223 F C 1.946 177.754 175.800 0.014 0.000 1.122 223 F CA 1.558 59.529 58.000 -0.049 0.000 1.201 223 F CB 0.348 39.362 39.000 0.024 0.000 0.978 223 F HN 0.354 nan 8.300 nan 0.000 0.472 224 E N 0.576 120.798 120.200 0.036 0.000 2.077 224 E HA -0.208 4.143 4.350 0.001 0.000 0.193 224 E C 1.966 178.492 176.600 -0.124 0.000 0.989 224 E CA 1.248 57.616 56.400 -0.053 0.000 0.800 224 E CB -0.820 28.932 29.700 0.087 0.000 0.746 224 E HN 0.510 nan 8.360 nan 0.000 0.452 225 N N 1.028 119.668 118.700 -0.101 0.000 2.223 225 N HA -0.177 4.564 4.740 0.001 0.000 0.185 225 N C 1.847 177.255 175.510 -0.169 0.000 1.016 225 N CA 0.988 53.974 53.050 -0.107 0.000 0.863 225 N CB -0.158 38.280 38.487 -0.081 0.000 0.983 225 N HN 0.212 nan 8.380 nan 0.000 0.429 226 E N 0.605 120.629 120.200 -0.295 0.000 2.072 226 E HA 0.014 4.365 4.350 0.001 0.000 0.190 226 E C 1.932 178.331 176.600 -0.334 0.000 0.982 226 E CA 0.757 56.875 56.400 -0.471 0.000 0.803 226 E CB -0.044 29.066 29.700 -0.983 0.000 0.755 226 E HN 0.101 nan 8.360 nan 0.000 0.453 227 M N 0.036 119.473 119.600 -0.272 0.000 2.108 227 M HA -0.119 4.362 4.480 0.001 0.000 0.261 227 M C 2.267 178.552 176.300 -0.025 0.000 1.066 227 M CA 1.674 56.948 55.300 -0.044 0.000 1.107 227 M CB -1.090 31.366 32.600 -0.240 0.000 1.356 227 M HN 0.267 nan 8.290 nan 0.000 0.406 228 A N -0.748 122.033 122.820 -0.065 0.000 1.969 228 A HA -0.091 4.229 4.320 0.001 0.000 0.218 228 A C 2.241 179.812 177.584 -0.022 0.000 1.169 228 A CA 1.872 53.889 52.037 -0.034 0.000 0.635 228 A CB -0.869 18.109 19.000 -0.037 0.000 0.810 228 A HN 0.475 nan 8.150 nan 0.000 0.445 229 T N -0.094 114.437 114.554 -0.038 0.000 2.951 229 T HA 0.123 4.474 4.350 0.001 0.000 0.268 229 T C 2.112 176.824 174.700 0.019 0.000 1.073 229 T CA 1.117 63.204 62.100 -0.021 0.000 1.134 229 T CB -0.195 68.645 68.868 -0.047 0.000 0.884 229 T HN 0.546 nan 8.240 nan 0.000 0.479 230 A N 1.219 124.072 122.820 0.054 0.000 1.968 230 A HA 0.356 4.677 4.320 0.001 0.000 0.217 230 A C 2.564 180.184 177.584 0.060 0.000 1.169 230 A CA 1.371 53.471 52.037 0.106 0.000 0.638 230 A CB -0.789 18.341 19.000 0.216 0.000 0.812 230 A HN 0.468 nan 8.150 nan 0.000 0.446 231 A N -1.463 121.379 122.820 0.036 0.000 1.930 231 A HA 0.418 4.739 4.320 0.001 0.000 0.217 231 A C 1.328 178.922 177.584 0.018 0.000 1.175 231 A CA 2.143 54.192 52.037 0.021 0.000 0.627 231 A CB -0.613 18.394 19.000 0.011 0.000 0.815 231 A HN 1.606 nan 8.150 nan 0.000 0.443 237 E N 1.457 121.713 120.200 0.092 0.000 2.277 237 E HA 0.540 4.891 4.350 0.001 0.000 0.274 237 E C -0.518 176.133 176.600 0.085 0.000 1.022 237 E CA -0.727 55.729 56.400 0.094 0.000 0.853 237 E CB 1.822 31.565 29.700 0.073 0.000 1.086 237 E HN -0.018 nan 8.360 nan 0.000 0.397 238 K N 1.362 121.817 120.400 0.091 0.000 2.427 238 K HA 0.335 4.656 4.320 0.001 0.000 0.252 238 K C -0.635 176.017 176.600 0.087 0.000 0.931 238 K CA -0.565 55.774 56.287 0.086 0.000 0.793 238 K CB 2.103 34.664 32.500 0.101 0.000 1.211 238 K HN 0.653 nan 8.250 nan 0.000 0.426 239 S N 1.254 117.006 115.700 0.086 0.000 2.687 239 S HA 0.616 5.087 4.470 0.001 0.000 0.283 239 S C -0.784 173.909 174.600 0.155 0.000 1.170 239 S CA -0.656 57.603 58.200 0.098 0.000 1.008 239 S CB 1.177 64.418 63.200 0.068 0.000 1.026 239 S HN 0.607 nan 8.310 nan 0.000 0.541 240 Y N -0.215 120.082 120.300 -0.004 0.000 2.442 240 Y HA 0.426 4.977 4.550 0.001 0.000 0.330 240 Y C -0.719 175.179 175.900 -0.002 0.000 1.100 240 Y CA -0.590 57.504 58.100 -0.009 0.000 1.034 240 Y CB 1.391 39.834 38.460 -0.028 0.000 1.285 240 Y HN 0.953 nan 8.280 nan 0.000 0.440 241 E N 5.475 125.320 120.200 -0.591 0.000 2.331 241 E HA 0.189 4.540 4.350 0.001 0.000 0.272 241 E C -0.286 176.033 176.600 -0.468 0.000 1.036 241 E CA -0.375 55.782 56.400 -0.405 0.000 0.864 241 E CB 0.837 30.363 29.700 -0.290 0.000 1.035 241 E HN 0.863 nan 8.360 nan 0.000 0.408 242 L N 3.930 125.085 121.223 -0.113 0.000 2.145 242 L HA 0.098 4.439 4.340 0.001 0.000 0.201 242 L C -1.040 175.851 176.870 0.035 0.000 1.075 242 L CA 0.785 55.651 54.840 0.044 0.000 0.773 242 L CB -1.640 40.493 42.059 0.123 0.000 0.936 242 L HN 0.610 nan 8.230 nan 0.000 0.451 243 P HA 0.207 nan 4.420 nan 0.000 0.206 243 P C -0.522 176.786 177.300 0.012 0.000 1.870 243 P CA -0.244 62.848 63.100 -0.013 0.000 1.166 243 P CB 0.321 32.002 31.700 -0.031 0.000 1.760 244 D N 0.543 120.962 120.400 0.032 0.000 2.350 244 D HA 0.096 4.737 4.640 0.001 0.000 0.213 244 D C 1.306 177.621 176.300 0.025 0.000 1.031 244 D CA 0.560 54.580 54.000 0.034 0.000 0.861 244 D CB -0.136 40.694 40.800 0.050 0.000 0.926 244 D HN 0.408 nan 8.370 nan 0.000 0.520 245 G N -0.365 108.446 108.800 0.018 0.000 2.231 245 G HA2 -0.238 3.722 3.960 0.001 0.000 0.206 245 G HA3 -0.238 3.722 3.960 0.001 0.000 0.206 245 G C 0.079 174.993 174.900 0.024 0.000 0.996 245 G CA -0.083 45.024 45.100 0.013 0.000 0.645 245 G HN 0.447 nan 8.290 nan 0.000 0.498 246 Q N 0.964 120.790 119.800 0.043 0.000 2.259 246 Q HA 0.560 4.900 4.340 0.001 0.000 0.249 246 Q C 0.042 176.086 176.000 0.073 0.000 0.914 246 Q CA 0.048 55.891 55.803 0.066 0.000 0.904 246 Q CB 1.789 30.583 28.738 0.092 0.000 1.213 246 Q HN 1.018 nan 8.270 nan 0.000 0.428 247 V N 1.274 121.236 119.914 0.080 0.000 2.656 247 V HA 0.603 4.724 4.120 0.001 0.000 0.307 247 V C -0.512 175.651 176.094 0.114 0.000 1.051 247 V CA -0.984 61.367 62.300 0.084 0.000 0.893 247 V CB 1.546 33.399 31.823 0.050 0.000 0.999 247 V HN 0.582 nan 8.190 nan 0.000 0.426 248 I N 2.931 123.566 120.570 0.109 0.000 2.498 248 I HA 0.626 4.796 4.170 0.001 0.000 0.301 248 I C 0.637 176.787 176.117 0.055 0.000 0.984 248 I CA 0.073 61.401 61.300 0.047 0.000 1.204 248 I CB 2.059 39.917 38.000 -0.236 0.000 1.362 248 I HN 0.765 nan 8.210 nan 0.000 0.471 249 T N 6.576 121.172 114.554 0.070 0.000 2.794 249 T HA 0.757 5.108 4.350 0.001 0.000 0.280 249 T C -0.295 174.434 174.700 0.048 0.000 0.987 249 T CA -0.402 61.738 62.100 0.067 0.000 0.993 249 T CB 0.797 69.712 68.868 0.077 0.000 0.939 249 T HN 0.518 nan 8.240 nan 0.000 0.449 250 I N -0.741 119.853 120.570 0.039 0.000 2.730 250 I HA 0.917 5.088 4.170 0.001 0.000 0.298 250 I C 0.343 176.493 176.117 0.056 0.000 1.089 250 I CA -0.970 60.345 61.300 0.026 0.000 1.041 250 I CB 2.091 40.078 38.000 -0.021 0.000 1.235 250 I HN 0.671 nan 8.210 nan 0.000 0.423 251 G N 3.366 112.191 108.800 0.043 0.000 2.487 251 G HA2 0.031 3.991 3.960 0.001 0.000 0.212 251 G HA3 0.031 3.991 3.960 0.001 0.000 0.212 251 G C 0.662 175.592 174.900 0.049 0.000 1.988 251 G CA 0.486 45.633 45.100 0.079 0.000 0.724 251 G HN 0.735 nan 8.290 nan 0.000 0.755 252 N N 1.297 119.955 118.700 -0.070 0.000 2.459 252 N HA 0.015 4.756 4.740 0.001 0.000 0.181 252 N C 1.448 176.549 175.510 -0.681 0.000 1.046 252 N CA 1.403 54.172 53.050 -0.468 0.000 0.904 252 N CB -0.225 38.023 38.487 -0.398 0.000 0.964 252 N HN 0.383 nan 8.380 nan 0.000 0.444 253 E N 0.839 120.857 120.200 -0.303 0.000 2.153 253 E HA -0.076 4.275 4.350 0.001 0.000 0.194 253 E C 1.846 178.332 176.600 -0.190 0.000 0.988 253 E CA 0.893 57.156 56.400 -0.229 0.000 0.811 253 E CB -0.164 29.453 29.700 -0.139 0.000 0.746 253 E HN 0.444 nan 8.360 nan 0.000 0.466 254 R N -0.161 120.264 120.500 -0.126 0.000 2.091 254 R HA -0.151 4.189 4.340 0.001 0.000 0.238 254 R C 2.077 178.315 176.300 -0.102 0.000 1.136 254 R CA 1.852 57.953 56.100 0.002 0.000 0.959 254 R CB -0.453 29.982 30.300 0.224 0.000 0.856 254 R HN 0.418 nan 8.270 nan 0.000 0.437 255 F N -1.143 118.635 119.950 -0.287 0.000 2.746 255 F HA 0.335 4.863 4.527 0.001 0.000 0.297 255 F C 1.767 177.575 175.800 0.013 0.000 1.113 255 F CA -0.393 57.384 58.000 -0.372 0.000 1.367 255 F CB -0.068 38.513 39.000 -0.698 0.000 1.111 255 F HN -0.304 nan 8.300 nan 0.000 0.590 256 R N 0.195 120.550 120.500 -0.241 0.000 2.090 256 R HA -0.093 4.248 4.340 0.001 0.000 0.228 256 R C 2.421 178.918 176.300 0.329 0.000 1.110 256 R CA 1.340 57.562 56.100 0.202 0.000 0.973 256 R CB -1.090 29.268 30.300 0.098 0.000 0.869 256 R HN 0.565 nan 8.270 nan 0.000 0.440 257 C N 1.880 121.277 119.300 0.160 0.000 2.386 257 C HA -0.060 4.400 4.460 0.001 0.000 0.279 257 C C -0.411 174.626 174.990 0.079 0.000 1.208 257 C CA 1.112 60.265 59.018 0.224 0.000 1.747 257 C CB -1.051 26.742 27.740 0.088 0.000 2.046 257 C HN 0.312 nan 8.230 nan 0.000 0.453 258 P HA -0.101 nan 4.420 nan 0.000 0.220 258 P C 1.184 178.394 177.300 -0.151 0.000 1.148 258 P CA 1.875 64.729 63.100 -0.409 0.000 0.803 258 P CB -0.358 30.869 31.700 -0.788 0.000 0.782 259 E N 0.390 120.545 120.200 -0.074 0.000 2.273 259 E HA -0.154 4.197 4.350 0.001 0.000 0.198 259 E C 1.677 178.002 176.600 -0.458 0.000 1.002 259 E CA 1.637 57.914 56.400 -0.205 0.000 0.828 259 E CB -1.272 28.228 29.700 -0.333 0.000 0.747 259 E HN 0.139 nan 8.360 nan 0.000 0.491 260 T N 0.544 114.860 114.554 -0.398 0.000 2.803 260 T HA -0.139 4.212 4.350 0.001 0.000 0.269 260 T C 1.704 176.223 174.700 -0.301 0.000 1.052 260 T CA 1.241 63.086 62.100 -0.425 0.000 1.136 260 T CB -0.208 68.476 68.868 -0.306 0.000 0.864 260 T HN 0.181 nan 8.240 nan 0.000 0.467 261 L N -0.525 120.555 121.223 -0.239 0.000 2.046 261 L HA -0.061 4.279 4.340 0.001 0.000 0.208 261 L C 2.171 178.827 176.870 -0.356 0.000 1.077 261 L CA 1.479 56.135 54.840 -0.306 0.000 0.747 261 L CB -0.516 41.305 42.059 -0.396 0.000 0.896 261 L HN 0.261 nan 8.230 nan 0.000 0.432 262 F N -0.721 119.116 119.950 -0.188 0.000 2.219 262 F HA -0.024 4.503 4.527 0.001 0.000 0.294 262 F C 1.302 177.019 175.800 -0.138 0.000 1.086 262 F CA 0.527 58.475 58.000 -0.087 0.000 1.330 262 F CB 0.075 38.955 39.000 -0.201 0.000 1.047 262 F HN 0.010 nan 8.300 nan 0.000 0.495 263 Q N 0.853 120.518 119.800 -0.226 0.000 2.721 263 Q HA 0.191 4.531 4.340 0.001 0.000 0.257 263 Q C -2.084 173.716 176.000 -0.334 0.000 1.070 263 Q CA -1.668 53.935 55.803 -0.335 0.000 0.910 263 Q CB 0.931 29.287 28.738 -0.637 0.000 1.163 263 Q HN 0.052 nan 8.270 nan 0.000 0.501 264 P HA -0.210 nan 4.420 nan 0.000 0.222 264 P C 1.206 178.453 177.300 -0.087 0.000 1.142 264 P CA 1.282 64.290 63.100 -0.152 0.000 0.788 264 P CB 0.174 31.800 31.700 -0.122 0.000 0.767 265 S N -2.334 113.348 115.700 -0.029 0.000 2.500 265 S HA -0.137 4.333 4.470 0.001 0.000 0.239 265 S C 1.648 176.318 174.600 0.117 0.000 0.989 265 S CA 0.603 58.826 58.200 0.039 0.000 0.951 265 S CB -1.436 61.801 63.200 0.062 0.000 0.759 265 S HN -0.048 nan 8.310 nan 0.000 0.523 266 F N 2.820 122.634 119.950 -0.227 0.000 2.161 266 F HA 0.101 4.629 4.527 0.001 0.000 0.300 266 F C 1.862 177.414 175.800 -0.412 0.000 1.089 266 F CA 0.295 58.097 58.000 -0.330 0.000 1.282 266 F CB -0.452 38.239 39.000 -0.514 0.000 1.010 266 F HN 0.379 nan 8.300 nan 0.000 0.485 267 I N -2.752 117.688 120.570 -0.217 0.000 3.805 267 I HA 0.477 4.648 4.170 0.001 0.000 0.337 267 I C 1.005 177.087 176.117 -0.058 0.000 1.539 267 I CA 0.122 61.323 61.300 -0.164 0.000 1.176 267 I CB -0.619 37.267 38.000 -0.190 0.000 1.248 267 I HN 0.157 nan 8.210 nan 0.000 0.437 268 G N 2.498 111.278 108.800 -0.033 0.000 2.386 268 G HA2 -0.315 3.645 3.960 0.001 0.000 0.295 268 G HA3 -0.315 3.645 3.960 0.001 0.000 0.295 268 G C 0.321 175.205 174.900 -0.026 0.000 0.979 268 G CA 0.953 46.043 45.100 -0.017 0.000 1.193 268 G HN 0.676 nan 8.290 nan 0.000 0.508 269 M N -0.784 118.793 119.600 -0.039 0.000 2.657 269 M HA 0.323 4.803 4.480 0.001 0.000 0.262 269 M C 1.328 177.603 176.300 -0.042 0.000 1.213 269 M CA 1.261 56.533 55.300 -0.046 0.000 1.182 269 M CB 0.311 32.871 32.600 -0.067 0.000 1.303 269 M HN 0.370 nan 8.290 nan 0.000 0.501 270 E N 0.805 120.983 120.200 -0.037 0.000 2.513 270 E HA -0.164 4.186 4.350 0.001 0.000 0.257 270 E C -0.626 175.949 176.600 -0.042 0.000 1.098 270 E CA 0.662 57.043 56.400 -0.031 0.000 0.752 270 E CB -1.236 28.451 29.700 -0.022 0.000 1.324 270 E HN 0.448 nan 8.360 nan 0.000 0.403 271 S N -1.298 114.367 115.700 -0.058 0.000 2.704 271 S HA 0.849 5.320 4.470 0.001 0.000 0.305 271 S C -0.064 174.486 174.600 -0.084 0.000 1.107 271 S CA -0.250 57.907 58.200 -0.071 0.000 0.993 271 S CB 1.330 64.479 63.200 -0.085 0.000 1.110 271 S HN 0.616 nan 8.310 nan 0.000 0.534 272 A N 1.305 124.066 122.820 -0.099 0.000 2.425 272 A HA 0.601 4.922 4.320 0.001 0.000 0.249 272 A C 0.772 178.252 177.584 -0.173 0.000 1.084 272 A CA 0.072 52.029 52.037 -0.134 0.000 0.781 272 A CB -0.525 18.396 19.000 -0.132 0.000 1.019 272 A HN 1.047 nan 8.150 nan 0.000 0.490 273 G N 0.170 108.833 108.800 -0.229 0.000 2.537 273 G HA2 0.406 4.366 3.960 0.001 0.000 0.273 273 G HA3 0.406 4.366 3.960 0.001 0.000 0.273 273 G C 1.082 175.802 174.900 -0.301 0.000 1.189 273 G CA -0.089 44.879 45.100 -0.220 0.000 0.881 273 G HN 1.208 nan 8.290 nan 0.000 0.535 274 I N -1.261 119.137 120.570 -0.288 0.000 2.315 274 I HA -0.268 3.903 4.170 0.001 0.000 0.251 274 I C 2.195 178.223 176.117 -0.149 0.000 1.125 274 I CA 2.235 63.378 61.300 -0.263 0.000 1.392 274 I CB -0.811 36.974 38.000 -0.358 0.000 1.065 274 I HN 0.767 nan 8.210 nan 0.000 0.424 275 H N 0.875 119.870 119.070 -0.127 0.000 2.353 275 H HA -0.045 4.511 4.556 0.001 0.000 0.300 275 H C 1.915 177.286 175.328 0.072 0.000 1.090 275 H CA 1.440 57.521 56.048 0.054 0.000 1.327 275 H CB -0.584 29.293 29.762 0.192 0.000 1.383 275 H HN 0.447 nan 8.280 nan 0.000 0.508 276 E N 0.373 120.242 120.200 -0.552 0.000 2.072 276 E HA -0.125 4.225 4.350 0.001 0.000 0.190 276 E C 2.401 178.949 176.600 -0.085 0.000 0.982 276 E CA 1.622 57.854 56.400 -0.280 0.000 0.803 276 E CB 0.007 29.471 29.700 -0.395 0.000 0.755 276 E HN 0.763 nan 8.360 nan 0.000 0.453 277 T N -1.351 113.123 114.554 -0.133 0.000 2.867 277 T HA -0.101 4.249 4.350 0.001 0.000 0.268 277 T C 2.020 176.688 174.700 -0.052 0.000 1.057 277 T CA 1.474 63.521 62.100 -0.089 0.000 1.136 277 T CB -0.455 68.345 68.868 -0.112 0.000 0.874 277 T HN -0.038 nan 8.240 nan 0.000 0.466 278 T N 0.762 115.302 114.554 -0.022 0.000 2.737 278 T HA -0.024 4.326 4.350 0.001 0.000 0.265 278 T C 1.471 176.188 174.700 0.028 0.000 1.038 278 T CA 1.332 63.436 62.100 0.006 0.000 1.144 278 T CB -0.587 68.312 68.868 0.052 0.000 0.866 278 T HN 0.545 nan 8.240 nan 0.000 0.434 279 Y N 2.727 123.012 120.300 -0.026 0.000 2.200 279 Y HA -0.125 4.425 4.550 0.001 0.000 0.290 279 Y C 2.134 178.012 175.900 -0.035 0.000 1.137 279 Y CA 1.110 59.212 58.100 0.002 0.000 1.163 279 Y CB -0.480 38.021 38.460 0.069 0.000 0.988 279 Y HN 0.089 nan 8.280 nan 0.000 0.518 280 N N -0.408 118.237 118.700 -0.090 0.000 2.120 280 N HA -0.192 4.548 4.740 0.001 0.000 0.188 280 N C 2.170 177.564 175.510 -0.193 0.000 1.024 280 N CA 1.476 54.424 53.050 -0.169 0.000 0.852 280 N CB -0.815 37.635 38.487 -0.062 0.000 1.003 280 N HN 0.374 nan 8.380 nan 0.000 0.424 281 S N 0.497 116.105 115.700 -0.153 0.000 2.368 281 S HA 0.025 4.496 4.470 0.001 0.000 0.225 281 S C 1.974 176.452 174.600 -0.203 0.000 1.030 281 S CA 0.603 58.709 58.200 -0.157 0.000 0.999 281 S CB -0.219 62.908 63.200 -0.121 0.000 0.844 281 S HN 0.221 nan 8.310 nan 0.000 0.459 282 I N 1.242 121.660 120.570 -0.253 0.000 2.226 282 I HA -0.156 4.015 4.170 0.001 0.000 0.245 282 I C 2.353 178.290 176.117 -0.300 0.000 1.100 282 I CA 1.045 62.151 61.300 -0.323 0.000 1.374 282 I CB -0.242 37.446 38.000 -0.520 0.000 1.057 282 I HN 0.342 nan 8.210 nan 0.000 0.413 283 M N 0.033 119.419 119.600 -0.357 0.000 2.460 283 M HA -0.111 4.369 4.480 0.001 0.000 0.263 283 M C 1.864 178.064 176.300 -0.167 0.000 1.071 283 M CA 1.314 56.434 55.300 -0.300 0.000 1.096 283 M CB -0.762 31.565 32.600 -0.455 0.000 1.408 283 M HN 0.142 nan 8.290 nan 0.000 0.463 284 K N -0.392 119.921 120.400 -0.146 0.000 2.432 284 K HA 0.053 4.374 4.320 0.001 0.000 0.196 284 K C 0.696 177.302 176.600 0.010 0.000 1.038 284 K CA 0.204 56.454 56.287 -0.061 0.000 0.986 284 K CB -0.041 32.406 32.500 -0.089 0.000 0.782 284 K HN 0.335 nan 8.250 nan 0.000 0.485 285 C N 1.436 120.701 119.300 -0.058 0.000 2.347 285 C HA 0.193 4.654 4.460 0.001 0.000 0.366 285 C C 0.774 175.747 174.990 -0.029 0.000 1.241 285 C CA -1.350 57.658 59.018 -0.016 0.000 2.360 285 C CB 0.847 28.530 27.740 -0.094 0.000 2.290 285 C HN 0.383 nan 8.230 nan 0.000 0.587 286 D N 0.996 121.372 120.400 -0.039 0.000 2.472 286 D HA -0.042 4.599 4.640 0.001 0.000 0.248 286 D C 1.126 177.387 176.300 -0.064 0.000 1.174 286 D CA 0.276 54.238 54.000 -0.063 0.000 0.883 286 D CB 0.370 41.104 40.800 -0.110 0.000 1.149 286 D HN 0.612 nan 8.370 nan 0.000 0.488 287 I N 3.674 124.221 120.570 -0.038 0.000 2.229 287 I HA -0.359 3.811 4.170 0.001 0.000 0.250 287 I C 0.982 177.095 176.117 -0.008 0.000 1.096 287 I CA 1.552 62.845 61.300 -0.012 0.000 1.358 287 I CB 0.205 38.206 38.000 0.001 0.000 1.047 287 I HN 0.388 nan 8.210 nan 0.000 0.422 288 D N 0.697 121.079 120.400 -0.030 0.000 2.310 288 D HA -0.126 4.514 4.640 0.001 0.000 0.212 288 D C 1.835 178.116 176.300 -0.032 0.000 0.965 288 D CA 1.704 55.690 54.000 -0.025 0.000 0.879 288 D CB -0.097 40.681 40.800 -0.037 0.000 0.921 288 D HN 0.705 nan 8.370 nan 0.000 0.510 289 I N -2.896 117.629 120.570 -0.076 0.000 4.018 289 I HA 0.217 4.387 4.170 0.001 0.000 0.337 289 I C 1.758 177.867 176.117 -0.012 0.000 1.327 289 I CA -0.308 60.953 61.300 -0.065 0.000 1.100 289 I CB 0.314 38.166 38.000 -0.247 0.000 1.025 289 I HN -0.309 nan 8.210 nan 0.000 0.396 290 R N 1.974 122.468 120.500 -0.010 0.000 2.096 290 R HA -0.084 4.256 4.340 0.001 0.000 0.235 290 R C 1.990 178.368 176.300 0.129 0.000 1.127 290 R CA 1.579 57.670 56.100 -0.013 0.000 0.968 290 R CB -0.303 30.010 30.300 0.022 0.000 0.861 290 R HN 0.407 nan 8.270 nan 0.000 0.440 291 K N 0.425 120.937 120.400 0.188 0.000 2.063 291 K HA -0.158 4.162 4.320 0.001 0.000 0.208 291 K C 1.569 178.274 176.600 0.175 0.000 1.048 291 K CA 1.617 58.037 56.287 0.222 0.000 0.928 291 K CB -0.045 32.537 32.500 0.137 0.000 0.713 291 K HN 0.172 nan 8.250 nan 0.000 0.442 292 D N 0.811 121.284 120.400 0.122 0.000 2.144 292 D HA -0.125 4.516 4.640 0.001 0.000 0.200 292 D C 1.968 178.321 176.300 0.088 0.000 0.978 292 D CA 0.962 55.028 54.000 0.110 0.000 0.833 292 D CB -0.086 40.793 40.800 0.133 0.000 0.961 292 D HN 0.160 nan 8.370 nan 0.000 0.470 293 L N -0.268 120.977 121.223 0.037 0.000 2.005 293 L HA -0.190 4.151 4.340 0.001 0.000 0.207 293 L C 2.527 179.395 176.870 -0.004 0.000 1.072 293 L CA 1.015 55.835 54.840 -0.033 0.000 0.744 293 L CB -0.750 41.214 42.059 -0.158 0.000 0.895 293 L HN 0.005 nan 8.230 nan 0.000 0.433 294 Y N 0.511 120.842 120.300 0.051 0.000 2.139 294 Y HA -0.279 4.271 4.550 0.001 0.000 0.282 294 Y C 2.520 178.453 175.900 0.055 0.000 1.179 294 Y CA 1.402 59.538 58.100 0.061 0.000 1.161 294 Y CB -0.653 37.846 38.460 0.065 0.000 0.970 294 Y HN 0.169 nan 8.280 nan 0.000 0.511 295 A N -1.031 121.916 122.820 0.212 0.000 2.251 295 A HA 0.096 4.417 4.320 0.001 0.000 0.209 295 A C 0.655 178.297 177.584 0.098 0.000 1.187 295 A CA 0.237 52.355 52.037 0.135 0.000 0.823 295 A CB -0.243 18.823 19.000 0.109 0.000 0.846 295 A HN 0.379 nan 8.150 nan 0.000 0.486 296 N N 0.990 119.744 118.700 0.090 0.000 2.672 296 N HA 0.051 4.791 4.740 0.001 0.000 0.295 296 N C -1.350 174.191 175.510 0.052 0.000 1.924 296 N CA -0.171 52.917 53.050 0.064 0.000 0.851 296 N CB 0.403 38.925 38.487 0.058 0.000 1.281 296 N HN 0.191 nan 8.380 nan 0.000 0.494 297 N N 1.401 120.138 118.700 0.063 0.000 2.437 297 N HA 0.184 4.925 4.740 0.001 0.000 0.243 297 N C -0.857 174.683 175.510 0.049 0.000 1.041 297 N CA -0.011 53.071 53.050 0.054 0.000 0.940 297 N CB 1.142 39.677 38.487 0.080 0.000 1.133 297 N HN -0.075 nan 8.380 nan 0.000 0.506 298 V N 5.063 124.996 119.914 0.032 0.000 2.398 298 V HA 0.412 4.533 4.120 0.001 0.000 0.286 298 V C 0.550 176.658 176.094 0.024 0.000 1.026 298 V CA -0.578 61.740 62.300 0.029 0.000 0.868 298 V CB 1.477 33.311 31.823 0.019 0.000 0.982 298 V HN 0.540 nan 8.190 nan 0.000 0.443 299 M N 3.627 123.246 119.600 0.031 0.000 2.318 299 M HA 0.553 5.034 4.480 0.001 0.000 0.347 299 M C -0.114 176.196 176.300 0.017 0.000 1.175 299 M CA 0.061 55.377 55.300 0.028 0.000 1.075 299 M CB 1.820 34.446 32.600 0.045 0.000 1.614 299 M HN 0.668 nan 8.290 nan 0.000 0.456 300 S N 1.520 117.225 115.700 0.007 0.000 2.546 300 S HA 0.897 5.367 4.470 0.001 0.000 0.274 300 S C -0.693 173.899 174.600 -0.014 0.000 1.121 300 S CA 0.208 58.406 58.200 -0.004 0.000 0.887 300 S CB 1.880 65.076 63.200 -0.007 0.000 1.094 300 S HN 1.195 nan 8.310 nan 0.000 0.474 301 G N 1.671 110.447 108.800 -0.039 0.000 2.617 301 G HA2 0.199 4.159 3.960 0.001 0.000 0.686 301 G HA3 0.199 4.159 3.960 0.001 0.000 0.686 301 G C 0.685 175.533 174.900 -0.087 0.000 1.214 301 G CA -0.049 45.016 45.100 -0.058 0.000 0.796 301 G HN 1.517 nan 8.290 nan 0.000 0.654 302 G N -0.744 107.982 108.800 -0.124 0.000 2.450 302 G HA2 0.033 3.993 3.960 0.001 0.000 0.220 302 G HA3 0.033 3.993 3.960 0.001 0.000 0.220 302 G C 1.697 176.526 174.900 -0.118 0.000 1.130 302 G CA 2.280 47.288 45.100 -0.154 0.000 0.760 302 G HN 1.311 nan 8.290 nan 0.000 0.557 303 T N 0.739 115.270 114.554 -0.039 0.000 3.113 303 T HA -0.025 4.326 4.350 0.001 0.000 0.263 303 T C 2.386 177.180 174.700 0.157 0.000 1.143 303 T CA 1.504 63.647 62.100 0.072 0.000 1.090 303 T CB -0.188 68.742 68.868 0.102 0.000 0.922 303 T HN 0.542 nan 8.240 nan 0.000 0.521 304 T N -0.815 113.777 114.554 0.064 0.000 3.188 304 T HA 0.225 4.576 4.350 0.001 0.000 0.250 304 T C 1.584 176.333 174.700 0.082 0.000 1.077 304 T CA -0.156 62.004 62.100 0.100 0.000 0.967 304 T CB -0.232 68.666 68.868 0.050 0.000 1.006 304 T HN 0.073 nan 8.240 nan 0.000 0.552 305 M N 0.590 120.176 119.600 -0.023 0.000 2.558 305 M HA 0.254 4.734 4.480 0.001 0.000 0.255 305 M C -0.352 175.920 176.300 -0.047 0.000 1.113 305 M CA -0.080 55.170 55.300 -0.082 0.000 1.097 305 M CB -0.846 31.643 32.600 -0.185 0.000 1.426 305 M HN 0.324 nan 8.290 nan 0.000 0.488 306 Y N 1.713 122.053 120.300 0.068 0.000 2.620 306 Y HA 0.075 4.625 4.550 0.001 0.000 0.330 306 Y C -1.717 174.257 175.900 0.124 0.000 1.186 306 Y CA -1.941 56.223 58.100 0.107 0.000 1.467 306 Y CB -0.852 37.687 38.460 0.131 0.000 1.262 306 Y HN 0.087 nan 8.280 nan 0.000 0.550 307 P HA 0.035 nan 4.420 nan 0.000 0.264 307 P C 0.789 178.237 177.300 0.246 0.000 1.183 307 P CA 1.501 64.722 63.100 0.202 0.000 0.763 307 P CB 0.565 32.361 31.700 0.160 0.000 0.807 308 G N 2.615 111.516 108.800 0.168 0.000 2.176 308 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 308 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 308 G C 0.821 175.799 174.900 0.130 0.000 0.979 308 G CA 0.210 45.395 45.100 0.142 0.000 0.641 308 G HN 0.566 nan 8.290 nan 0.000 0.530 309 I N 0.505 121.187 120.570 0.185 0.000 2.353 309 I HA 0.184 4.354 4.170 0.001 0.000 0.248 309 I C 2.836 179.073 176.117 0.200 0.000 1.119 309 I CA 1.998 63.443 61.300 0.242 0.000 1.417 309 I CB -0.192 37.984 38.000 0.293 0.000 1.078 309 I HN 0.331 nan 8.210 nan 0.000 0.421 310 A N 0.466 123.370 122.820 0.141 0.000 1.858 310 A HA -0.248 4.073 4.320 0.001 0.000 0.216 310 A C 1.882 179.517 177.584 0.085 0.000 1.190 310 A CA 2.180 54.283 52.037 0.110 0.000 0.617 310 A CB -0.844 18.206 19.000 0.085 0.000 0.827 310 A HN 0.437 nan 8.150 nan 0.000 0.443 311 D N -0.973 119.463 120.400 0.059 0.000 2.178 311 D HA -0.132 4.508 4.640 0.001 0.000 0.201 311 D C 2.071 178.371 176.300 -0.000 0.000 0.980 311 D CA 1.433 55.450 54.000 0.027 0.000 0.842 311 D CB -0.215 40.594 40.800 0.015 0.000 0.948 311 D HN 0.393 nan 8.370 nan 0.000 0.472 312 R N 0.104 120.593 120.500 -0.017 0.000 2.062 312 R HA 0.037 4.378 4.340 0.001 0.000 0.229 312 R C 2.008 178.272 176.300 -0.060 0.000 1.128 312 R CA 0.997 57.014 56.100 -0.138 0.000 0.960 312 R CB -0.502 29.599 30.300 -0.331 0.000 0.855 312 R HN 0.036 nan 8.270 nan 0.000 0.432 313 M N 0.509 120.187 119.600 0.129 0.000 2.080 313 M HA -0.170 4.311 4.480 0.001 0.000 0.260 313 M C 2.150 178.529 176.300 0.132 0.000 1.068 313 M CA 1.881 57.320 55.300 0.232 0.000 1.109 313 M CB -0.877 31.874 32.600 0.252 0.000 1.342 313 M HN 0.235 nan 8.290 nan 0.000 0.405 314 Q N 0.796 120.650 119.800 0.091 0.000 2.096 314 Q HA -0.233 4.107 4.340 0.001 0.000 0.208 314 Q C 1.909 177.929 176.000 0.034 0.000 0.993 314 Q CA 2.355 58.196 55.803 0.065 0.000 0.862 314 Q CB -0.356 28.409 28.738 0.045 0.000 0.915 314 Q HN 0.452 nan 8.270 nan 0.000 0.416 315 K N -0.760 119.640 120.400 -0.000 0.000 2.057 315 K HA -0.144 4.177 4.320 0.001 0.000 0.206 315 K C 1.773 178.351 176.600 -0.036 0.000 1.050 315 K CA 1.360 57.627 56.287 -0.033 0.000 0.935 315 K CB 0.049 32.507 32.500 -0.071 0.000 0.715 315 K HN 0.200 nan 8.250 nan 0.000 0.439 316 E N 0.750 120.932 120.200 -0.030 0.000 2.072 316 E HA -0.131 4.219 4.350 0.001 0.000 0.190 316 E C 2.042 178.682 176.600 0.066 0.000 0.982 316 E CA 0.718 57.106 56.400 -0.020 0.000 0.803 316 E CB 0.003 29.671 29.700 -0.053 0.000 0.755 316 E HN 0.331 nan 8.360 nan 0.000 0.453 317 I N 1.231 121.871 120.570 0.116 0.000 2.353 317 I HA -0.140 4.031 4.170 0.001 0.000 0.248 317 I C 2.196 178.346 176.117 0.056 0.000 1.119 317 I CA 1.018 62.409 61.300 0.151 0.000 1.417 317 I CB -1.501 36.644 38.000 0.243 0.000 1.078 317 I HN 0.031 nan 8.210 nan 0.000 0.421 318 T N 1.576 116.143 114.554 0.022 0.000 2.737 318 T HA -0.171 4.180 4.350 0.001 0.000 0.269 318 T C 2.028 176.695 174.700 -0.055 0.000 1.040 318 T CA 1.690 63.773 62.100 -0.029 0.000 1.142 318 T CB -0.218 68.638 68.868 -0.021 0.000 0.861 318 T HN 0.462 nan 8.240 nan 0.000 0.456 319 A N 0.822 123.611 122.820 -0.051 0.000 1.898 319 A HA 0.082 4.403 4.320 0.001 0.000 0.216 319 A C 2.251 179.768 177.584 -0.112 0.000 1.181 319 A CA 1.076 53.072 52.037 -0.068 0.000 0.620 319 A CB -0.606 18.359 19.000 -0.059 0.000 0.819 319 A HN 0.489 nan 8.150 nan 0.000 0.442 320 L N -0.776 120.347 121.223 -0.167 0.000 2.131 320 L HA 0.112 4.452 4.340 0.001 0.000 0.206 320 L C 1.669 178.346 176.870 -0.322 0.000 1.087 320 L CA 0.283 54.882 54.840 -0.402 0.000 0.767 320 L CB -0.545 41.077 42.059 -0.728 0.000 0.917 320 L HN 0.368 nan 8.230 nan 0.000 0.441 321 A N 0.142 122.885 122.820 -0.128 0.000 2.332 321 A HA 0.402 4.722 4.320 0.001 0.000 0.258 321 A C -2.174 175.339 177.584 -0.117 0.000 1.087 321 A CA -1.181 50.795 52.037 -0.103 0.000 0.802 321 A CB -0.502 18.231 19.000 -0.445 0.000 1.042 321 A HN -0.046 nan 8.150 nan 0.000 0.489 322 P HA -0.010 nan 4.420 nan 0.000 0.262 322 P C 1.117 178.366 177.300 -0.085 0.000 1.182 322 P CA 0.836 63.900 63.100 -0.059 0.000 0.761 322 P CB 0.582 32.258 31.700 -0.041 0.000 0.795 323 S N 2.047 117.715 115.700 -0.055 0.000 2.409 323 S HA -0.280 4.191 4.470 0.001 0.000 0.237 323 S C 1.507 176.075 174.600 -0.053 0.000 1.060 323 S CA 2.250 60.420 58.200 -0.050 0.000 1.052 323 S CB -1.738 61.443 63.200 -0.032 0.000 0.871 323 S HN 0.616 nan 8.310 nan 0.000 0.465 324 T N -2.537 111.986 114.554 -0.051 0.000 3.081 324 T HA 0.384 4.734 4.350 0.001 0.000 0.250 324 T C 0.467 175.131 174.700 -0.059 0.000 1.100 324 T CA -0.162 61.912 62.100 -0.043 0.000 1.038 324 T CB -0.378 68.475 68.868 -0.026 0.000 0.962 324 T HN 0.319 nan 8.240 nan 0.000 0.516 325 M N 2.855 122.390 119.600 -0.109 0.000 2.252 325 M HA 0.243 4.723 4.480 0.001 0.000 0.348 325 M C 0.121 176.350 176.300 -0.119 0.000 1.334 325 M CA -0.297 54.909 55.300 -0.157 0.000 1.071 325 M CB 0.353 32.722 32.600 -0.384 0.000 1.763 325 M HN 0.060 nan 8.290 nan 0.000 0.452 326 K N 5.869 126.239 120.400 -0.050 0.000 2.310 326 K HA 0.275 4.596 4.320 0.001 0.000 0.290 326 K C -1.253 175.364 176.600 0.028 0.000 1.077 326 K CA -0.355 55.929 56.287 -0.005 0.000 0.922 326 K CB 0.193 32.708 32.500 0.024 0.000 1.057 326 K HN 0.607 nan 8.250 nan 0.000 0.479 327 I N 4.159 124.742 120.570 0.022 0.000 2.392 327 I HA 0.330 4.501 4.170 0.001 0.000 0.295 327 I C -0.207 175.959 176.117 0.082 0.000 0.985 327 I CA -0.447 60.901 61.300 0.081 0.000 1.221 327 I CB 1.291 39.327 38.000 0.060 0.000 1.366 327 I HN 0.640 nan 8.210 nan 0.000 0.467 328 K N 6.390 126.854 120.400 0.106 0.000 2.553 328 K HA 0.503 4.823 4.320 0.001 0.000 0.250 328 K C -1.747 174.906 176.600 0.089 0.000 0.953 328 K CA -0.560 55.777 56.287 0.082 0.000 0.800 328 K CB 1.901 34.443 32.500 0.069 0.000 1.243 328 K HN 0.362 nan 8.250 nan 0.000 0.435 329 I N 5.347 125.964 120.570 0.079 0.000 2.336 329 I HA 0.331 4.501 4.170 0.001 0.000 0.292 329 I C -0.280 175.875 176.117 0.064 0.000 0.991 329 I CA -0.933 60.414 61.300 0.079 0.000 1.227 329 I CB 0.999 39.052 38.000 0.088 0.000 1.366 329 I HN 0.526 nan 8.210 nan 0.000 0.466 330 I N 5.534 126.139 120.570 0.059 0.000 2.330 330 I HA 0.480 4.651 4.170 0.001 0.000 0.289 330 I C 0.410 176.556 176.117 0.048 0.000 1.001 330 I CA -0.135 61.194 61.300 0.050 0.000 1.193 330 I CB 1.631 39.658 38.000 0.044 0.000 1.345 330 I HN 0.659 nan 8.210 nan 0.000 0.461 331 A N 7.875 130.724 122.820 0.048 0.000 2.842 331 A HA 0.758 5.078 4.320 0.001 0.000 0.339 331 A C -2.577 175.031 177.584 0.040 0.000 1.177 331 A CA -1.330 50.735 52.037 0.047 0.000 0.797 331 A CB -0.314 18.721 19.000 0.057 0.000 1.094 331 A HN 0.411 nan 8.150 nan 0.000 0.474 332 P HA 0.239 nan 4.420 nan 0.000 0.271 332 P C -2.002 175.320 177.300 0.036 0.000 1.216 332 P CA -1.151 61.972 63.100 0.039 0.000 0.776 332 P CB 0.577 32.303 31.700 0.043 0.000 0.881 333 P HA -0.175 nan 4.420 nan 0.000 0.217 333 P C 0.404 177.730 177.300 0.042 0.000 1.151 333 P CA 1.553 64.675 63.100 0.036 0.000 0.849 333 P CB 0.002 31.726 31.700 0.040 0.000 0.787 334 E N -0.847 119.392 120.200 0.065 0.000 2.370 334 E HA 0.045 4.396 4.350 0.001 0.000 0.194 334 E C 1.486 178.128 176.600 0.070 0.000 1.057 334 E CA -0.222 56.243 56.400 0.110 0.000 1.011 334 E CB -0.162 29.634 29.700 0.161 0.000 1.132 334 E HN 0.387 nan 8.360 nan 0.000 0.450 335 R N 1.181 121.685 120.500 0.006 0.000 2.241 335 R HA -0.127 4.213 4.340 0.001 0.000 0.224 335 R C 1.641 177.878 176.300 -0.104 0.000 1.101 335 R CA 1.083 57.171 56.100 -0.020 0.000 0.995 335 R CB -0.509 29.786 30.300 -0.008 0.000 0.870 335 R HN 0.070 nan 8.270 nan 0.000 0.463 336 K N -0.216 120.032 120.400 -0.253 0.000 2.504 336 K HA -0.091 4.230 4.320 0.001 0.000 0.195 336 K C 0.233 176.465 176.600 -0.614 0.000 1.036 336 K CA 0.970 56.977 56.287 -0.467 0.000 0.984 336 K CB 0.013 32.138 32.500 -0.626 0.000 0.788 336 K HN 0.388 nan 8.250 nan 0.000 0.488 337 Y N 0.444 120.760 120.300 0.026 0.000 2.588 337 Y HA 0.259 4.810 4.550 0.001 0.000 0.247 337 Y C 1.691 177.669 175.900 0.129 0.000 1.157 337 Y CA -0.667 57.474 58.100 0.069 0.000 1.215 337 Y CB 1.035 39.516 38.460 0.034 0.000 1.245 337 Y HN 0.004 nan 8.280 nan 0.000 0.534 338 S N 0.162 115.961 115.700 0.165 0.000 2.370 338 S HA -0.188 4.283 4.470 0.001 0.000 0.226 338 S C 2.130 176.798 174.600 0.113 0.000 1.033 338 S CA 1.671 59.946 58.200 0.126 0.000 1.011 338 S CB -0.401 62.833 63.200 0.056 0.000 0.852 338 S HN 0.279 nan 8.310 nan 0.000 0.457 339 V N 0.096 120.071 119.914 0.102 0.000 2.261 339 V HA -0.201 3.920 4.120 0.001 0.000 0.246 339 V C 1.870 178.014 176.094 0.084 0.000 1.047 339 V CA 1.870 64.204 62.300 0.057 0.000 1.015 339 V CB -0.804 31.050 31.823 0.052 0.000 0.642 339 V HN 0.666 nan 8.190 nan 0.000 0.446 340 W N 0.613 121.934 121.300 0.035 0.000 2.333 340 W HA -0.213 4.448 4.660 0.001 0.000 0.316 340 W C 2.298 178.830 176.519 0.022 0.000 1.215 340 W CA 2.105 59.468 57.345 0.030 0.000 1.278 340 W CB -0.294 29.197 29.460 0.051 0.000 1.154 340 W HN 0.169 nan 8.180 nan 0.000 0.486 341 I N 0.605 121.415 120.570 0.400 0.000 2.194 341 I HA -0.282 3.888 4.170 0.001 0.000 0.246 341 I C 2.633 178.728 176.117 -0.037 0.000 1.093 341 I CA 1.677 63.122 61.300 0.241 0.000 1.355 341 I CB -1.297 36.871 38.000 0.280 0.000 1.046 341 I HN 0.220 nan 8.210 nan 0.000 0.413 342 G N 0.315 109.098 108.800 -0.028 0.000 2.418 342 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 342 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 342 G C 1.716 176.522 174.900 -0.157 0.000 1.158 342 G CA 0.820 45.890 45.100 -0.051 0.000 0.771 342 G HN 0.509 nan 8.290 nan 0.000 0.545 343 G N 0.167 108.799 108.800 -0.279 0.000 2.408 343 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 343 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 343 G C 2.044 176.660 174.900 -0.473 0.000 1.150 343 G CA 1.439 46.312 45.100 -0.378 0.000 0.776 343 G HN 0.475 nan 8.290 nan 0.000 0.542 344 S N 0.097 115.413 115.700 -0.641 0.000 2.368 344 S HA -0.055 4.416 4.470 0.001 0.000 0.225 344 S C 2.397 176.839 174.600 -0.264 0.000 1.030 344 S CA 1.026 58.893 58.200 -0.556 0.000 0.999 344 S CB -0.247 62.528 63.200 -0.710 0.000 0.844 344 S HN 0.369 nan 8.310 nan 0.000 0.459 345 I N 0.858 121.301 120.570 -0.212 0.000 2.142 345 I HA -0.148 4.023 4.170 0.001 0.000 0.240 345 I C 2.326 178.311 176.117 -0.221 0.000 1.078 345 I CA 0.936 62.146 61.300 -0.150 0.000 1.343 345 I CB -0.400 37.540 38.000 -0.101 0.000 1.046 345 I HN 0.302 nan 8.210 nan 0.000 0.405 346 L N 1.139 122.172 121.223 -0.317 0.000 2.012 346 L HA -0.181 4.159 4.340 0.001 0.000 0.210 346 L C 2.532 178.956 176.870 -0.743 0.000 1.073 346 L CA 2.217 56.726 54.840 -0.552 0.000 0.748 346 L CB -0.772 40.900 42.059 -0.644 0.000 0.891 346 L HN 0.224 nan 8.230 nan 0.000 0.431 347 A N -1.413 121.057 122.820 -0.584 0.000 2.019 347 A HA -0.159 4.162 4.320 0.001 0.000 0.219 347 A C 2.263 179.909 177.584 0.102 0.000 1.164 347 A CA 1.724 53.606 52.037 -0.259 0.000 0.644 347 A CB -0.803 18.198 19.000 0.003 0.000 0.805 347 A HN 0.638 nan 8.150 nan 0.000 0.449 348 S N -1.483 114.217 115.700 -0.000 0.000 2.556 348 S HA 0.308 4.779 4.470 0.001 0.000 0.216 348 S C 0.328 174.957 174.600 0.049 0.000 0.970 348 S CA -0.375 57.865 58.200 0.067 0.000 0.912 348 S CB -0.402 62.820 63.200 0.036 0.000 0.790 348 S HN 0.267 nan 8.310 nan 0.000 0.504 349 L N 3.684 124.906 121.223 -0.002 0.000 2.416 349 L HA 0.329 4.670 4.340 0.001 0.000 0.272 349 L C 1.442 178.357 176.870 0.076 0.000 1.161 349 L CA 0.126 54.963 54.840 -0.006 0.000 0.845 349 L CB 0.648 42.651 42.059 -0.093 0.000 1.119 349 L HN 0.303 nan 8.230 nan 0.000 0.464 350 S N 0.980 116.709 115.700 0.048 0.000 2.368 350 S HA -0.175 4.295 4.470 0.001 0.000 0.225 350 S C 1.452 176.083 174.600 0.053 0.000 1.030 350 S CA 1.225 59.460 58.200 0.058 0.000 0.999 350 S CB -1.070 62.149 63.200 0.031 0.000 0.844 350 S HN 0.846 nan 8.310 nan 0.000 0.459 351 T N -1.735 112.837 114.554 0.030 0.000 3.163 351 T HA 0.126 4.476 4.350 0.001 0.000 0.260 351 T C 1.022 175.743 174.700 0.035 0.000 1.156 351 T CA 0.335 62.445 62.100 0.017 0.000 1.072 351 T CB -0.613 68.249 68.868 -0.009 0.000 0.937 351 T HN 0.402 nan 8.240 nan 0.000 0.528 352 F N 1.480 121.351 119.950 -0.131 0.000 2.714 352 F HA 0.289 4.817 4.527 0.001 0.000 0.294 352 F C 2.096 177.766 175.800 -0.217 0.000 1.120 352 F CA -0.183 57.678 58.000 -0.231 0.000 1.398 352 F CB -0.012 38.789 39.000 -0.333 0.000 1.120 352 F HN -0.048 nan 8.300 nan 0.000 0.589 353 Q N 0.310 120.047 119.800 -0.105 0.000 2.234 353 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 353 Q C 1.648 177.636 176.000 -0.020 0.000 0.980 353 Q CA 1.074 56.886 55.803 0.015 0.000 0.869 353 Q CB -0.457 28.376 28.738 0.158 0.000 0.912 353 Q HN 0.489 nan 8.270 nan 0.000 0.436 354 Q N -0.719 119.005 119.800 -0.126 0.000 2.424 354 Q HA 0.161 4.502 4.340 0.001 0.000 0.204 354 Q C 1.870 177.772 176.000 -0.164 0.000 0.933 354 Q CA 0.295 56.052 55.803 -0.077 0.000 0.929 354 Q CB 0.083 28.798 28.738 -0.037 0.000 1.037 354 Q HN 0.476 nan 8.270 nan 0.000 0.511 355 M N -1.261 118.069 119.600 -0.450 0.000 2.394 355 M HA -0.079 4.402 4.480 0.001 0.000 0.264 355 M C 0.027 176.065 176.300 -0.438 0.000 1.073 355 M CA 0.464 55.447 55.300 -0.529 0.000 1.111 355 M CB -0.154 31.921 32.600 -0.876 0.000 1.401 355 M HN 0.085 nan 8.290 nan 0.000 0.448 356 W N 1.656 122.670 121.300 -0.476 0.000 2.314 356 W HA 0.045 4.706 4.660 0.001 0.000 0.339 356 W C -0.019 176.519 176.519 0.032 0.000 1.293 356 W CA -0.384 56.877 57.345 -0.141 0.000 1.288 356 W CB 0.020 29.423 29.460 -0.094 0.000 1.186 356 W HN 0.041 nan 8.180 nan 0.000 0.566 357 I N 4.760 125.601 120.570 0.452 0.000 2.329 357 I HA 0.013 4.184 4.170 0.001 0.000 0.295 357 I C 1.083 177.442 176.117 0.405 0.000 1.109 357 I CA -0.324 61.190 61.300 0.357 0.000 1.297 357 I CB -0.455 37.778 38.000 0.388 0.000 1.433 357 I HN 0.379 nan 8.210 nan 0.000 0.509 358 T N 1.903 116.599 114.554 0.236 0.000 2.813 358 T HA 0.096 4.447 4.350 0.001 0.000 0.297 358 T C 1.036 175.807 174.700 0.117 0.000 1.036 358 T CA -0.571 61.637 62.100 0.180 0.000 1.044 358 T CB 1.577 70.497 68.868 0.086 0.000 0.993 358 T HN 0.605 nan 8.240 nan 0.000 0.535 359 K N 0.095 120.575 120.400 0.133 0.000 2.155 359 K HA -0.094 4.226 4.320 0.001 0.000 0.203 359 K C 2.460 179.040 176.600 -0.033 0.000 1.052 359 K CA 0.952 57.259 56.287 0.034 0.000 0.948 359 K CB -0.075 32.512 32.500 0.146 0.000 0.728 359 K HN 0.666 nan 8.250 nan 0.000 0.448 360 Q N 0.340 120.137 119.800 -0.005 0.000 2.046 360 Q HA -0.190 4.150 4.340 0.001 0.000 0.200 360 Q C 1.865 177.837 176.000 -0.047 0.000 0.975 360 Q CA 1.606 57.397 55.803 -0.020 0.000 0.836 360 Q CB -0.079 28.654 28.738 -0.010 0.000 0.896 360 Q HN 0.416 nan 8.270 nan 0.000 0.428 361 E N 0.081 120.258 120.200 -0.038 0.000 2.118 361 E HA -0.232 4.118 4.350 0.001 0.000 0.195 361 E C 1.732 178.268 176.600 -0.106 0.000 0.992 361 E CA 1.293 57.663 56.400 -0.049 0.000 0.804 361 E CB -0.174 29.524 29.700 -0.004 0.000 0.741 361 E HN 0.337 nan 8.360 nan 0.000 0.458 362 Y N 1.956 122.052 120.300 -0.341 0.000 2.153 362 Y HA -0.178 4.373 4.550 0.001 0.000 0.289 362 Y C 1.718 177.437 175.900 -0.302 0.000 1.127 362 Y CA 1.574 59.384 58.100 -0.483 0.000 1.131 362 Y CB -0.032 37.724 38.460 -1.174 0.000 0.995 362 Y HN -0.077 nan 8.280 nan 0.000 0.505 363 D N 0.340 120.628 120.400 -0.187 0.000 2.357 363 D HA -0.173 4.467 4.640 0.001 0.000 0.216 363 D C 1.530 177.711 176.300 -0.200 0.000 0.973 363 D CA 1.487 55.386 54.000 -0.168 0.000 0.912 363 D CB -0.032 40.738 40.800 -0.049 0.000 0.900 363 D HN 0.661 nan 8.370 nan 0.000 0.501 364 E N -0.571 119.507 120.200 -0.203 0.000 2.244 364 E HA 0.160 4.511 4.350 0.001 0.000 0.196 364 E C 1.791 178.283 176.600 -0.180 0.000 0.939 364 E CA 0.333 56.640 56.400 -0.156 0.000 0.884 364 E CB 0.362 29.999 29.700 -0.105 0.000 0.850 364 E HN 0.135 nan 8.360 nan 0.000 0.481 365 A N 0.908 123.588 122.820 -0.234 0.000 2.085 365 A HA 0.453 4.774 4.320 0.001 0.000 0.208 365 A C 1.128 178.546 177.584 -0.277 0.000 1.191 365 A CA 0.904 52.818 52.037 -0.205 0.000 0.799 365 A CB 0.199 19.110 19.000 -0.148 0.000 0.877 365 A HN 0.278 nan 8.150 nan 0.000 0.473 366 G N -1.039 107.446 108.800 -0.523 0.000 2.660 366 G HA2 -0.113 3.848 3.960 0.001 0.000 0.247 366 G HA3 -0.113 3.848 3.960 0.001 0.000 0.247 366 G C -1.766 172.877 174.900 -0.428 0.000 1.328 366 G CA -0.239 44.501 45.100 -0.600 0.000 0.884 366 G HN 0.043 nan 8.290 nan 0.000 0.531 367 P HA -0.070 nan 4.420 nan 0.000 0.219 367 P C 2.128 179.441 177.300 0.023 0.000 1.146 367 P CA 2.461 65.641 63.100 0.133 0.000 0.808 367 P CB -0.195 31.576 31.700 0.119 0.000 0.779 368 S N -0.998 114.701 115.700 -0.001 0.000 2.469 368 S HA -0.151 4.320 4.470 0.001 0.000 0.238 368 S C 1.821 176.421 174.600 -0.001 0.000 0.998 368 S CA 0.592 58.826 58.200 0.056 0.000 0.957 368 S CB -1.485 61.776 63.200 0.101 0.000 0.764 368 S HN 0.020 nan 8.310 nan 0.000 0.514 369 I N 1.691 122.236 120.570 -0.041 0.000 2.423 369 I HA -0.078 4.093 4.170 0.001 0.000 0.254 369 I C 2.232 178.316 176.117 -0.054 0.000 1.151 369 I CA 0.543 61.821 61.300 -0.036 0.000 1.421 369 I CB -0.436 37.540 38.000 -0.040 0.000 1.079 369 I HN 0.258 nan 8.210 nan 0.000 0.431 370 V N 0.710 120.548 119.914 -0.127 0.000 2.594 370 V HA -0.287 3.834 4.120 0.001 0.000 0.253 370 V C 2.406 178.356 176.094 -0.239 0.000 1.069 370 V CA 2.034 64.216 62.300 -0.196 0.000 1.082 370 V CB -0.882 30.796 31.823 -0.243 0.000 0.680 370 V HN 0.529 nan 8.190 nan 0.000 0.469 371 H N -0.002 119.054 119.070 -0.024 0.000 2.470 371 H HA 0.061 4.617 4.556 0.001 0.000 0.289 371 H C 2.406 177.695 175.328 -0.065 0.000 1.033 371 H CA 1.231 57.258 56.048 -0.035 0.000 1.331 371 H CB -0.033 29.721 29.762 -0.012 0.000 1.414 371 H HN 0.434 nan 8.280 nan 0.000 0.545 372 R N 0.389 120.906 120.500 0.028 0.000 2.200 372 R HA -0.001 4.340 4.340 0.001 0.000 0.208 372 R C 1.577 177.811 176.300 -0.111 0.000 1.033 372 R CA 0.528 56.609 56.100 -0.031 0.000 1.000 372 R CB 0.438 30.729 30.300 -0.017 0.000 0.906 372 R HN 0.116 nan 8.270 nan 0.000 0.462 373 K N -0.475 119.855 120.400 -0.118 0.000 2.306 373 K HA 0.161 4.482 4.320 0.001 0.000 0.200 373 K C 0.596 177.085 176.600 -0.184 0.000 1.083 373 K CA 0.363 56.576 56.287 -0.123 0.000 0.959 373 K CB 0.359 32.857 32.500 -0.004 0.000 0.994 373 K HN -0.014 nan 8.250 nan 0.000 0.492 374 C N 3.062 122.232 119.300 -0.217 0.000 2.265 374 C HA 0.470 4.931 4.460 0.001 0.000 0.332 374 C C 0.745 175.650 174.990 -0.141 0.000 1.248 374 C CA -1.203 57.644 59.018 -0.284 0.000 1.727 374 C CB -1.614 25.820 27.740 -0.511 0.000 2.348 374 C HN 0.138 nan 8.230 nan 0.000 0.519 375 F N 0.000 120.072 119.950 0.203 0.000 2.286 375 F HA 0.000 4.528 4.527 0.001 0.000 0.279 375 F CA 0.000 58.139 58.000 0.232 0.000 1.383 375 F CB 0.000 39.240 39.000 0.400 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574