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 2vyo_1_A DATA FIRST_RESID 15 DATA SEQUENCE EADVPDVcTN SGMIAINFVD GPVRGVTDRI LNTLDELGVK ATFSFTVNQK DATA SEQUENCE AVGNVGQLYR RAVEEGHNVA LRVDPSMDEG YQCLSQDALE NNVDREIDTI DATA SEQUENCE DGLSGTEIRY AAVPICNGQV NSEMYNILTE RGVLPVGYTF CPYDYDDPVG DATA SEQUENCE EFESMIEGSD PKHHSFIILM HDGQEADTSR LENMVKIGKD KGYRFVNMDE DATA SEQUENCE cLQGYK 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.554 176.600 -0.077 0.000 1.382 15 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 15 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 16 A N 1.369 124.111 122.820 -0.130 0.000 2.342 16 A HA 0.493 4.814 4.320 0.001 0.000 0.323 16 A C -0.784 176.651 177.584 -0.248 0.000 1.125 16 A CA -0.788 51.053 52.037 -0.326 0.000 0.785 16 A CB 0.788 19.335 19.000 -0.754 0.000 1.221 16 A HN 0.538 nan 8.150 nan 0.000 0.463 17 D N 1.442 121.715 120.400 -0.212 0.000 2.389 17 D HA 0.372 5.013 4.640 0.001 0.000 0.247 17 D C 0.254 176.548 176.300 -0.009 0.000 1.128 17 D CA 0.449 54.402 54.000 -0.079 0.000 0.884 17 D CB 1.593 42.374 40.800 -0.032 0.000 1.194 17 D HN 0.486 nan 8.370 nan 0.000 0.441 18 V N -0.672 119.271 119.914 0.049 0.000 2.864 18 V HA 0.607 4.728 4.120 0.001 0.000 0.314 18 V C -2.662 173.444 176.094 0.020 0.000 1.073 18 V CA -2.196 60.164 62.300 0.099 0.000 0.956 18 V CB 1.841 33.733 31.823 0.115 0.000 1.023 18 V HN 0.310 nan 8.190 nan 0.000 0.435 19 P HA 0.276 nan 4.420 nan 0.000 0.271 19 P C -0.846 176.388 177.300 -0.110 0.000 1.216 19 P CA 0.371 63.374 63.100 -0.163 0.000 0.771 19 P CB 0.816 32.200 31.700 -0.527 0.000 0.864 20 D N 1.083 121.437 120.400 -0.077 0.000 2.540 20 D HA 0.172 4.813 4.640 0.001 0.000 0.229 20 D C 0.163 176.419 176.300 -0.073 0.000 1.250 20 D CA -0.478 53.472 54.000 -0.084 0.000 0.817 20 D CB -0.176 40.554 40.800 -0.116 0.000 1.060 20 D HN 0.207 nan 8.370 nan 0.000 0.508 21 V N -3.451 116.417 119.914 -0.077 0.000 3.232 21 V HA 0.558 4.679 4.120 0.001 0.000 0.303 21 V C 0.047 176.098 176.094 -0.072 0.000 1.311 21 V CA -1.391 60.854 62.300 -0.092 0.000 1.061 21 V CB 1.130 32.880 31.823 -0.122 0.000 1.085 21 V HN 0.087 nan 8.190 nan 0.000 0.447 22 c N 1.383 119.943 118.600 -0.067 0.000 2.649 22 c HA 0.447 5.017 4.570 0.001 0.000 0.377 22 c C 2.363 176.458 174.090 0.009 0.000 1.321 22 c CA 0.592 56.900 56.329 -0.035 0.000 2.368 22 c CB 0.741 43.235 42.510 -0.027 0.000 2.597 22 c HN 1.162 nan 8.230 nan 0.000 0.678 23 T N -1.169 113.412 114.554 0.045 0.000 3.148 23 T HA 0.036 4.386 4.350 0.001 0.000 0.253 23 T C 0.306 175.035 174.700 0.048 0.000 1.134 23 T CA 0.512 62.661 62.100 0.082 0.000 1.051 23 T CB -0.389 68.555 68.868 0.126 0.000 0.959 23 T HN 0.673 nan 8.240 nan 0.000 0.525 24 N N 0.522 119.239 118.700 0.028 0.000 2.732 24 N HA 0.398 5.139 4.740 0.001 0.000 0.259 24 N C -1.004 174.512 175.510 0.009 0.000 1.402 24 N CA -0.348 52.712 53.050 0.017 0.000 0.829 24 N CB 2.277 40.774 38.487 0.017 0.000 1.495 24 N HN 0.280 nan 8.380 nan 0.000 0.511 25 S N -0.926 114.772 115.700 -0.003 0.000 2.655 25 S HA 0.591 5.062 4.470 0.001 0.000 0.265 25 S C 1.052 175.654 174.600 0.005 0.000 1.240 25 S CA 0.436 58.633 58.200 -0.006 0.000 0.986 25 S CB 0.998 64.162 63.200 -0.059 0.000 0.985 25 S HN 1.208 nan 8.310 nan 0.000 0.562 26 G N -0.340 108.485 108.800 0.041 0.000 2.157 26 G HA2 -0.199 3.761 3.960 0.001 0.000 0.239 26 G HA3 -0.199 3.761 3.960 0.001 0.000 0.239 26 G C -0.241 174.753 174.900 0.156 0.000 0.982 26 G CA 0.296 45.379 45.100 -0.029 0.000 0.650 26 G HN 0.686 nan 8.290 nan 0.000 0.527 27 M N -0.056 119.694 119.600 0.250 0.000 2.530 27 M HA 0.695 5.176 4.480 0.001 0.000 0.307 27 M C -0.430 175.904 176.300 0.057 0.000 1.161 27 M CA -0.761 54.619 55.300 0.134 0.000 0.903 27 M CB 2.506 35.134 32.600 0.047 0.000 1.711 27 M HN 0.029 nan 8.290 nan 0.000 0.451 28 I N 1.748 122.209 120.570 -0.182 0.000 2.418 28 I HA 0.532 4.703 4.170 0.001 0.000 0.287 28 I C -0.466 175.538 176.117 -0.188 0.000 1.008 28 I CA -0.674 60.440 61.300 -0.311 0.000 1.104 28 I CB 1.921 39.449 38.000 -0.788 0.000 1.264 28 I HN 0.748 nan 8.210 nan 0.000 0.438 29 A N 8.167 130.941 122.820 -0.076 0.000 2.322 29 A HA 0.660 4.981 4.320 0.001 0.000 0.327 29 A C -0.307 177.225 177.584 -0.087 0.000 1.394 29 A CA -0.404 51.602 52.037 -0.051 0.000 0.921 29 A CB 0.038 18.995 19.000 -0.071 0.000 1.153 29 A HN 0.683 nan 8.150 nan 0.000 0.523 30 I N 2.258 122.769 120.570 -0.098 0.000 2.474 30 I HA 0.114 4.284 4.170 0.001 0.000 0.287 30 I C 0.241 176.100 176.117 -0.430 0.000 1.048 30 I CA -0.235 60.873 61.300 -0.319 0.000 1.383 30 I CB 0.955 38.658 38.000 -0.495 0.000 1.412 30 I HN 0.610 nan 8.210 nan 0.000 0.531 31 N N 6.732 125.133 118.700 -0.498 0.000 2.569 31 N HA 0.318 5.058 4.740 0.001 0.000 0.254 31 N C -1.242 173.954 175.510 -0.524 0.000 1.004 31 N CA -0.489 52.316 53.050 -0.409 0.000 0.904 31 N CB 0.487 38.833 38.487 -0.236 0.000 1.165 31 N HN 0.204 nan 8.380 nan 0.000 0.513 32 F N 2.326 122.009 119.950 -0.445 0.000 2.444 32 F HA 0.289 4.817 4.527 0.001 0.000 0.360 32 F C 0.562 176.279 175.800 -0.139 0.000 1.106 32 F CA -0.391 57.405 58.000 -0.340 0.000 1.170 32 F CB 0.755 39.430 39.000 -0.540 0.000 1.113 32 F HN 0.028 nan 8.300 nan 0.000 0.521 33 V N 3.412 123.407 119.914 0.135 0.000 2.628 33 V HA 0.359 4.480 4.120 0.001 0.000 0.306 33 V C -0.160 176.181 176.094 0.411 0.000 1.045 33 V CA -0.877 61.556 62.300 0.221 0.000 0.905 33 V CB 1.742 33.635 31.823 0.116 0.000 0.997 33 V HN 0.829 nan 8.190 nan 0.000 0.436 34 D N 1.392 121.987 120.400 0.325 0.000 2.954 34 D HA -0.120 4.520 4.640 0.001 0.000 0.200 34 D C 0.744 177.188 176.300 0.241 0.000 1.022 34 D CA 1.339 55.488 54.000 0.247 0.000 1.003 34 D CB -1.089 39.790 40.800 0.132 0.000 1.073 34 D HN 0.855 nan 8.370 nan 0.000 0.438 35 G N 0.723 109.746 108.800 0.371 0.000 2.570 35 G HA2 0.468 4.428 3.960 0.001 0.000 0.276 35 G HA3 0.468 4.428 3.960 0.001 0.000 0.276 35 G C -2.385 172.590 174.900 0.124 0.000 1.346 35 G CA -0.529 44.745 45.100 0.291 0.000 1.034 35 G HN 0.045 nan 8.290 nan 0.000 0.512 36 P HA 0.365 nan 4.420 nan 0.000 0.281 36 P C -0.921 176.253 177.300 -0.209 0.000 1.249 36 P CA -0.359 62.423 63.100 -0.531 0.000 0.810 36 P CB 1.841 32.895 31.700 -1.077 0.000 1.008 37 V N 3.103 122.936 119.914 -0.135 0.000 2.483 37 V HA 0.321 4.442 4.120 0.001 0.000 0.297 37 V C 0.828 176.865 176.094 -0.094 0.000 1.027 37 V CA -0.944 61.309 62.300 -0.078 0.000 0.855 37 V CB 1.383 33.192 31.823 -0.023 0.000 0.995 37 V HN 0.559 nan 8.190 nan 0.000 0.424 38 R N 2.839 123.288 120.500 -0.085 0.000 2.494 38 R HA 0.246 4.586 4.340 0.001 0.000 0.291 38 R C 1.436 177.700 176.300 -0.060 0.000 0.953 38 R CA 1.626 57.681 56.100 -0.076 0.000 1.098 38 R CB -0.110 30.156 30.300 -0.056 0.000 0.911 38 R HN 1.191 nan 8.270 nan 0.000 0.407 39 G N 2.334 111.095 108.800 -0.064 0.000 3.444 39 G HA2 -0.404 3.556 3.960 0.001 0.000 0.222 39 G HA3 -0.404 3.556 3.960 0.001 0.000 0.222 39 G C 0.852 175.723 174.900 -0.049 0.000 1.358 39 G CA 0.276 45.346 45.100 -0.050 0.000 0.880 39 G HN 0.477 nan 8.290 nan 0.000 0.555 40 V N 1.290 121.179 119.914 -0.043 0.000 2.255 40 V HA -0.204 3.917 4.120 0.001 0.000 0.247 40 V C 3.025 179.091 176.094 -0.046 0.000 1.051 40 V CA 3.381 65.662 62.300 -0.032 0.000 1.018 40 V CB -1.255 30.559 31.823 -0.015 0.000 0.641 40 V HN 0.631 nan 8.190 nan 0.000 0.445 41 T N -0.252 114.265 114.554 -0.061 0.000 2.788 41 T HA -0.188 4.162 4.350 0.001 0.000 0.268 41 T C 1.508 176.129 174.700 -0.132 0.000 1.044 41 T CA 1.791 63.841 62.100 -0.085 0.000 1.139 41 T CB -0.477 68.327 68.868 -0.107 0.000 0.867 41 T HN 0.606 nan 8.240 nan 0.000 0.454 42 D N 0.861 121.192 120.400 -0.115 0.000 2.123 42 D HA -0.063 4.578 4.640 0.001 0.000 0.196 42 D C 2.401 178.655 176.300 -0.077 0.000 0.992 42 D CA 0.895 54.834 54.000 -0.100 0.000 0.833 42 D CB -0.093 40.661 40.800 -0.077 0.000 0.954 42 D HN 0.269 nan 8.370 nan 0.000 0.455 43 R N 0.105 120.567 120.500 -0.063 0.000 2.092 43 R HA -0.005 4.336 4.340 0.001 0.000 0.231 43 R C 2.386 178.653 176.300 -0.055 0.000 1.119 43 R CA 0.690 56.762 56.100 -0.047 0.000 0.970 43 R CB -0.317 29.962 30.300 -0.035 0.000 0.864 43 R HN 0.281 nan 8.270 nan 0.000 0.440 44 I N 0.980 121.500 120.570 -0.084 0.000 2.179 44 I HA -0.305 3.866 4.170 0.001 0.000 0.242 44 I C 2.255 178.313 176.117 -0.097 0.000 1.088 44 I CA 1.348 62.570 61.300 -0.129 0.000 1.357 44 I CB -0.279 37.564 38.000 -0.261 0.000 1.051 44 I HN 0.136 nan 8.210 nan 0.000 0.409 45 L N 0.502 121.668 121.223 -0.095 0.000 2.083 45 L HA -0.235 4.106 4.340 0.001 0.000 0.209 45 L C 2.344 179.224 176.870 0.016 0.000 1.083 45 L CA 1.223 56.037 54.840 -0.044 0.000 0.752 45 L CB -0.736 41.258 42.059 -0.109 0.000 0.899 45 L HN 0.330 nan 8.230 nan 0.000 0.433 46 N N -0.572 118.122 118.700 -0.011 0.000 2.069 46 N HA -0.160 4.581 4.740 0.001 0.000 0.191 46 N C 1.837 177.355 175.510 0.012 0.000 1.031 46 N CA 1.960 55.012 53.050 0.003 0.000 0.852 46 N CB -0.736 37.745 38.487 -0.010 0.000 1.018 46 N HN 0.253 nan 8.380 nan 0.000 0.423 47 T N 2.210 116.763 114.554 -0.001 0.000 2.684 47 T HA -0.041 4.309 4.350 0.001 0.000 0.267 47 T C 2.133 176.842 174.700 0.015 0.000 1.036 47 T CA 0.830 62.929 62.100 -0.002 0.000 1.148 47 T CB -0.354 68.505 68.868 -0.015 0.000 0.863 47 T HN 0.145 nan 8.240 nan 0.000 0.436 48 L N 0.846 122.093 121.223 0.039 0.000 2.046 48 L HA -0.121 4.220 4.340 0.001 0.000 0.208 48 L C 2.616 179.560 176.870 0.124 0.000 1.077 48 L CA 1.289 56.187 54.840 0.097 0.000 0.747 48 L CB -0.593 41.563 42.059 0.162 0.000 0.896 48 L HN 0.203 nan 8.230 nan 0.000 0.432 49 D N 0.321 120.794 120.400 0.121 0.000 2.097 49 D HA -0.194 4.447 4.640 0.001 0.000 0.195 49 D C 2.081 178.412 176.300 0.051 0.000 0.989 49 D CA 1.342 55.396 54.000 0.091 0.000 0.827 49 D CB 0.108 40.953 40.800 0.074 0.000 0.966 49 D HN 0.311 nan 8.370 nan 0.000 0.456 50 E N -0.376 119.845 120.200 0.035 0.000 2.110 50 E HA -0.109 4.242 4.350 0.001 0.000 0.193 50 E C 2.186 178.794 176.600 0.014 0.000 0.988 50 E CA 0.505 56.916 56.400 0.019 0.000 0.804 50 E CB -0.036 29.670 29.700 0.010 0.000 0.745 50 E HN 0.361 nan 8.360 nan 0.000 0.458 51 L N -0.264 120.964 121.223 0.009 0.000 2.552 51 L HA 0.079 4.420 4.340 0.001 0.000 0.227 51 L C 1.277 178.152 176.870 0.008 0.000 1.146 51 L CA 0.342 55.176 54.840 -0.010 0.000 0.858 51 L CB -0.214 41.813 42.059 -0.055 0.000 0.969 51 L HN 0.272 nan 8.230 nan 0.000 0.451 52 G N 1.210 110.031 108.800 0.036 0.000 2.221 52 G HA2 -0.243 3.718 3.960 0.001 0.000 0.265 52 G HA3 -0.243 3.718 3.960 0.001 0.000 0.265 52 G C 0.158 175.106 174.900 0.080 0.000 1.041 52 G CA 0.375 45.507 45.100 0.053 0.000 0.807 52 G HN 0.292 nan 8.290 nan 0.000 0.502 53 V N -3.857 116.116 119.914 0.098 0.000 2.769 53 V HA 0.940 5.061 4.120 0.001 0.000 0.312 53 V C -0.084 176.165 176.094 0.260 0.000 1.058 53 V CA -1.768 60.624 62.300 0.153 0.000 0.952 53 V CB 2.131 33.978 31.823 0.041 0.000 1.019 53 V HN 0.140 nan 8.190 nan 0.000 0.445 54 K N 2.140 122.711 120.400 0.285 0.000 2.203 54 K HA 0.942 5.263 4.320 0.001 0.000 0.251 54 K C -0.127 176.709 176.600 0.393 0.000 0.944 54 K CA -0.124 56.379 56.287 0.360 0.000 0.829 54 K CB 2.053 34.667 32.500 0.189 0.000 1.125 54 K HN 1.204 nan 8.250 nan 0.000 0.430 55 A N 0.839 123.980 122.820 0.536 0.000 2.583 55 A HA 0.800 5.121 4.320 0.001 0.000 0.299 55 A C -1.064 176.603 177.584 0.137 0.000 1.258 55 A CA -0.490 51.665 52.037 0.196 0.000 0.682 55 A CB 1.409 20.457 19.000 0.080 0.000 1.332 55 A HN 0.494 nan 8.150 nan 0.000 0.485 56 T N 0.333 114.832 114.554 -0.092 0.000 2.893 56 T HA 0.650 5.001 4.350 0.001 0.000 0.293 56 T C -1.641 172.861 174.700 -0.330 0.000 1.027 56 T CA 0.087 62.139 62.100 -0.080 0.000 0.988 56 T CB 0.736 69.551 68.868 -0.088 0.000 1.043 56 T HN 0.342 nan 8.240 nan 0.000 0.461 57 F N 1.496 121.344 119.950 -0.171 0.000 2.460 57 F HA 0.414 4.942 4.527 0.001 0.000 0.341 57 F C 0.613 176.139 175.800 -0.456 0.000 1.130 57 F CA -0.764 56.968 58.000 -0.446 0.000 0.962 57 F CB 1.746 40.073 39.000 -1.121 0.000 1.171 57 F HN 0.379 nan 8.300 nan 0.000 0.436 58 S N 4.542 120.186 115.700 -0.093 0.000 2.473 58 S HA 0.405 4.875 4.470 0.001 0.000 0.312 58 S C -0.610 174.098 174.600 0.180 0.000 1.087 58 S CA -0.382 57.843 58.200 0.043 0.000 1.077 58 S CB -0.390 62.857 63.200 0.079 0.000 1.065 58 S HN 0.230 nan 8.310 nan 0.000 0.510 59 F N 2.468 122.540 119.950 0.202 0.000 2.379 59 F HA 0.396 4.924 4.527 0.001 0.000 0.332 59 F C 1.481 177.401 175.800 0.200 0.000 1.096 59 F CA -1.580 56.518 58.000 0.162 0.000 1.105 59 F CB 0.788 39.835 39.000 0.078 0.000 1.189 59 F HN 0.354 nan 8.300 nan 0.000 0.515 60 T N -1.064 113.715 114.554 0.375 0.000 2.882 60 T HA 0.515 4.865 4.350 0.001 0.000 0.287 60 T C 0.281 175.160 174.700 0.298 0.000 1.014 60 T CA -0.336 61.925 62.100 0.269 0.000 1.049 60 T CB 1.349 70.323 68.868 0.176 0.000 1.001 60 T HN 0.586 nan 8.240 nan 0.000 0.525 61 V N -0.871 119.160 119.914 0.197 0.000 3.261 61 V HA 0.303 4.423 4.120 0.001 0.000 0.330 61 V C 1.305 177.441 176.094 0.070 0.000 1.461 61 V CA -0.191 62.182 62.300 0.122 0.000 1.127 61 V CB -0.792 31.057 31.823 0.044 0.000 1.044 61 V HN 0.898 nan 8.190 nan 0.000 0.499 62 N N 0.028 118.776 118.700 0.080 0.000 2.457 62 N HA -0.011 4.730 4.740 0.001 0.000 0.180 62 N C 0.484 176.018 175.510 0.040 0.000 1.050 62 N CA 0.598 53.682 53.050 0.056 0.000 0.906 62 N CB 0.166 38.690 38.487 0.062 0.000 0.968 62 N HN 0.618 nan 8.380 nan 0.000 0.445 63 Q N 0.624 120.450 119.800 0.043 0.000 2.342 63 Q HA 0.254 4.595 4.340 0.001 0.000 0.267 63 Q C -0.717 175.297 176.000 0.024 0.000 1.038 63 Q CA -0.651 55.168 55.803 0.028 0.000 0.832 63 Q CB 2.738 31.491 28.738 0.024 0.000 1.323 63 Q HN 0.152 nan 8.270 nan 0.000 0.448 64 K N 0.821 121.226 120.400 0.009 0.000 2.448 64 K HA 0.202 4.522 4.320 0.001 0.000 0.278 64 K C -0.454 176.151 176.600 0.009 0.000 1.009 64 K CA 0.008 56.294 56.287 -0.002 0.000 0.995 64 K CB 0.520 33.015 32.500 -0.008 0.000 0.917 64 K HN 0.689 nan 8.250 nan 0.000 0.481 65 A N 4.012 126.839 122.820 0.012 0.000 2.404 65 A HA 0.231 4.552 4.320 0.001 0.000 0.273 65 A C -0.371 177.219 177.584 0.010 0.000 1.144 65 A CA -0.544 51.515 52.037 0.038 0.000 0.806 65 A CB 0.387 19.446 19.000 0.097 0.000 1.080 65 A HN 0.476 nan 8.150 nan 0.000 0.509 66 V N 3.853 123.768 119.914 0.001 0.000 2.465 66 V HA 0.584 4.705 4.120 0.001 0.000 0.279 66 V C 1.414 177.501 176.094 -0.012 0.000 1.045 66 V CA 0.779 63.074 62.300 -0.008 0.000 0.938 66 V CB 0.274 32.090 31.823 -0.012 0.000 0.986 66 V HN 1.768 nan 8.190 nan 0.000 0.467 67 G N 5.246 114.039 108.800 -0.012 0.000 2.651 67 G HA2 -0.385 3.576 3.960 0.001 0.000 0.315 67 G HA3 -0.385 3.576 3.960 0.001 0.000 0.315 67 G C 0.645 175.536 174.900 -0.016 0.000 1.258 67 G CA 0.997 46.089 45.100 -0.014 0.000 1.002 67 G HN 0.779 nan 8.290 nan 0.000 0.551 68 N N 0.392 119.079 118.700 -0.023 0.000 2.501 68 N HA 0.271 5.011 4.740 0.001 0.000 0.195 68 N C 1.889 177.373 175.510 -0.043 0.000 1.213 68 N CA 0.516 53.549 53.050 -0.028 0.000 0.864 68 N CB 0.295 38.763 38.487 -0.031 0.000 0.999 68 N HN 0.312 nan 8.380 nan 0.000 0.454 69 V N -0.283 119.606 119.914 -0.042 0.000 2.488 69 V HA -0.055 4.065 4.120 0.001 0.000 0.246 69 V C 2.426 178.505 176.094 -0.025 0.000 1.046 69 V CA 1.717 63.973 62.300 -0.074 0.000 1.053 69 V CB -0.883 30.897 31.823 -0.072 0.000 0.679 69 V HN 0.400 nan 8.190 nan 0.000 0.458 70 G N 1.115 109.942 108.800 0.046 0.000 2.505 70 G HA2 -0.380 3.580 3.960 0.001 0.000 0.220 70 G HA3 -0.380 3.580 3.960 0.001 0.000 0.220 70 G C 1.400 176.388 174.900 0.147 0.000 1.145 70 G CA 1.347 46.522 45.100 0.125 0.000 0.761 70 G HN 0.693 nan 8.290 nan 0.000 0.571 71 Q N 0.398 120.228 119.800 0.049 0.000 2.364 71 Q HA 0.132 4.472 4.340 0.001 0.000 0.209 71 Q C 2.167 178.181 176.000 0.022 0.000 0.977 71 Q CA 0.854 56.679 55.803 0.038 0.000 0.885 71 Q CB -0.630 28.111 28.738 0.005 0.000 0.941 71 Q HN 0.483 nan 8.270 nan 0.000 0.464 72 L N -0.693 120.492 121.223 -0.063 0.000 2.083 72 L HA -0.167 4.173 4.340 0.001 0.000 0.209 72 L C 1.831 178.645 176.870 -0.093 0.000 1.083 72 L CA 1.340 56.064 54.840 -0.193 0.000 0.752 72 L CB -0.487 41.294 42.059 -0.463 0.000 0.899 72 L HN 0.229 nan 8.230 nan 0.000 0.433 73 Y N -0.611 119.667 120.300 -0.037 0.000 2.181 73 Y HA -0.273 4.278 4.550 0.001 0.000 0.288 73 Y C 2.840 178.819 175.900 0.132 0.000 1.146 73 Y CA 1.292 59.479 58.100 0.145 0.000 1.164 73 Y CB -0.260 38.248 38.460 0.081 0.000 0.982 73 Y HN 0.059 nan 8.280 nan 0.000 0.515 74 R N 0.844 121.481 120.500 0.228 0.000 2.075 74 R HA -0.032 4.308 4.340 0.001 0.000 0.226 74 R C 2.289 178.647 176.300 0.096 0.000 1.114 74 R CA 1.209 57.392 56.100 0.139 0.000 0.972 74 R CB -0.431 29.927 30.300 0.095 0.000 0.869 74 R HN 0.195 nan 8.270 nan 0.000 0.437 75 R N -0.128 120.411 120.500 0.064 0.000 2.096 75 R HA -0.140 4.201 4.340 0.001 0.000 0.240 75 R C 1.941 178.274 176.300 0.055 0.000 1.139 75 R CA 1.784 57.904 56.100 0.034 0.000 0.952 75 R CB -0.472 29.822 30.300 -0.010 0.000 0.854 75 R HN 0.302 nan 8.270 nan 0.000 0.436 76 A N 0.191 123.042 122.820 0.052 0.000 1.883 76 A HA -0.150 4.170 4.320 0.001 0.000 0.217 76 A C 2.293 179.990 177.584 0.188 0.000 1.186 76 A CA 1.881 53.981 52.037 0.104 0.000 0.624 76 A CB -0.680 18.287 19.000 -0.056 0.000 0.822 76 A HN 0.251 nan 8.150 nan 0.000 0.444 77 V N 0.154 120.155 119.914 0.145 0.000 2.343 77 V HA -0.261 3.859 4.120 0.001 0.000 0.247 77 V C 2.376 178.507 176.094 0.062 0.000 1.051 77 V CA 2.231 64.602 62.300 0.117 0.000 1.036 77 V CB -0.900 30.994 31.823 0.117 0.000 0.654 77 V HN 0.640 nan 8.190 nan 0.000 0.451 78 E N -0.044 120.188 120.200 0.053 0.000 2.153 78 E HA -0.218 4.132 4.350 0.001 0.000 0.194 78 E C 1.817 178.415 176.600 -0.004 0.000 0.988 78 E CA 1.160 57.575 56.400 0.026 0.000 0.811 78 E CB -0.107 29.610 29.700 0.029 0.000 0.746 78 E HN 0.690 nan 8.360 nan 0.000 0.466 79 E N -0.580 119.609 120.200 -0.018 0.000 2.476 79 E HA 0.067 4.418 4.350 0.001 0.000 0.191 79 E C 0.777 177.200 176.600 -0.296 0.000 1.064 79 E CA 0.240 56.582 56.400 -0.097 0.000 0.866 79 E CB 0.626 30.318 29.700 -0.014 0.000 0.952 79 E HN 0.365 nan 8.360 nan 0.000 0.492 80 G N 1.636 110.311 108.800 -0.209 0.000 2.159 80 G HA2 -0.199 3.761 3.960 0.001 0.000 0.227 80 G HA3 -0.199 3.761 3.960 0.001 0.000 0.227 80 G C 0.093 174.883 174.900 -0.184 0.000 0.986 80 G CA -0.284 44.705 45.100 -0.185 0.000 0.651 80 G HN 0.310 nan 8.290 nan 0.000 0.523 81 H N 0.419 119.573 119.070 0.139 0.000 2.508 81 H HA 0.397 4.954 4.556 0.001 0.000 0.358 81 H C 0.596 176.021 175.328 0.162 0.000 1.212 81 H CA -0.086 56.072 56.048 0.183 0.000 1.356 81 H CB 0.454 30.405 29.762 0.314 0.000 1.525 81 H HN 0.376 nan 8.280 nan 0.000 0.578 82 N N -0.336 118.539 118.700 0.292 0.000 2.498 82 N HA 0.268 5.008 4.740 0.001 0.000 0.287 82 N C -0.873 174.767 175.510 0.218 0.000 1.097 82 N CA -0.517 52.670 53.050 0.228 0.000 0.973 82 N CB 1.538 40.152 38.487 0.213 0.000 1.153 82 N HN 0.125 nan 8.380 nan 0.000 0.472 83 V N 1.539 121.565 119.914 0.186 0.000 2.394 83 V HA 0.686 4.806 4.120 0.001 0.000 0.282 83 V C -0.073 176.118 176.094 0.162 0.000 1.031 83 V CA -0.441 61.944 62.300 0.142 0.000 0.881 83 V CB 0.926 32.874 31.823 0.207 0.000 0.982 83 V HN 0.797 nan 8.190 nan 0.000 0.451 84 A N 4.657 127.557 122.820 0.134 0.000 2.384 84 A HA 0.882 5.203 4.320 0.001 0.000 0.312 84 A C -1.034 176.652 177.584 0.171 0.000 1.113 84 A CA -0.721 51.415 52.037 0.165 0.000 0.779 84 A CB 1.496 20.595 19.000 0.165 0.000 1.307 84 A HN 0.799 nan 8.150 nan 0.000 0.436 85 L N 1.017 122.338 121.223 0.163 0.000 2.265 85 L HA 0.622 4.963 4.340 0.001 0.000 0.288 85 L C 0.328 177.298 176.870 0.166 0.000 1.058 85 L CA -0.293 54.651 54.840 0.174 0.000 0.809 85 L CB 0.710 42.845 42.059 0.127 0.000 1.179 85 L HN 0.667 nan 8.230 nan 0.000 0.429 86 R N 4.677 125.295 120.500 0.196 0.000 2.248 86 R HA 0.355 4.696 4.340 0.001 0.000 0.337 86 R C -1.211 175.188 176.300 0.164 0.000 1.085 86 R CA -0.366 55.842 56.100 0.180 0.000 0.934 86 R CB -0.151 30.271 30.300 0.203 0.000 1.034 86 R HN 0.522 nan 8.270 nan 0.000 0.465 87 V N 4.670 124.675 119.914 0.150 0.000 2.673 87 V HA -0.051 4.070 4.120 0.001 0.000 0.303 87 V C 0.489 176.672 176.094 0.149 0.000 1.046 87 V CA -0.022 62.358 62.300 0.133 0.000 1.126 87 V CB 0.537 32.429 31.823 0.114 0.000 0.934 87 V HN 0.819 nan 8.190 nan 0.000 0.487 88 D N 6.916 127.390 120.400 0.123 0.000 4.812 88 D HA -0.112 4.528 4.640 0.001 0.000 0.206 88 D C -1.437 174.941 176.300 0.130 0.000 1.283 88 D CA -0.586 53.483 54.000 0.115 0.000 0.795 88 D CB 0.830 41.688 40.800 0.096 0.000 1.274 88 D HN 0.319 nan 8.370 nan 0.000 0.710 89 P HA -0.151 nan 4.420 nan 0.000 0.221 89 P C 1.321 178.659 177.300 0.064 0.000 1.145 89 P CA 1.234 64.385 63.100 0.085 0.000 0.795 89 P CB 0.023 31.760 31.700 0.061 0.000 0.775 90 S N -1.804 113.934 115.700 0.064 0.000 2.507 90 S HA -0.072 4.398 4.470 0.001 0.000 0.235 90 S C 1.621 176.258 174.600 0.061 0.000 0.988 90 S CA 0.853 59.083 58.200 0.049 0.000 0.944 90 S CB -1.091 62.135 63.200 0.043 0.000 0.762 90 S HN 0.124 nan 8.310 nan 0.000 0.526 91 M N 0.943 120.607 119.600 0.106 0.000 2.495 91 M HA 0.140 4.621 4.480 0.001 0.000 0.237 91 M C 0.772 177.089 176.300 0.028 0.000 1.131 91 M CA 0.170 55.560 55.300 0.150 0.000 1.032 91 M CB -0.229 32.559 32.600 0.314 0.000 1.513 91 M HN 0.133 nan 8.290 nan 0.000 0.488 92 D N 2.016 122.402 120.400 -0.024 0.000 2.133 92 D HA -0.221 4.419 4.640 0.001 0.000 0.195 92 D C 1.760 177.921 176.300 -0.231 0.000 0.997 92 D CA 1.849 55.758 54.000 -0.152 0.000 0.840 92 D CB -0.113 40.653 40.800 -0.056 0.000 0.947 92 D HN 0.563 nan 8.370 nan 0.000 0.452 93 E N -0.087 120.037 120.200 -0.127 0.000 2.160 93 E HA -0.023 4.327 4.350 0.001 0.000 0.195 93 E C 0.735 177.255 176.600 -0.134 0.000 0.991 93 E CA 1.345 57.684 56.400 -0.103 0.000 0.810 93 E CB -0.187 29.483 29.700 -0.050 0.000 0.742 93 E HN 0.158 nan 8.360 nan 0.000 0.466 94 G N -0.942 107.758 108.800 -0.166 0.000 2.020 94 G HA2 0.179 4.140 3.960 0.001 0.000 0.304 94 G HA3 0.179 4.140 3.960 0.001 0.000 0.304 94 G C -0.644 174.249 174.900 -0.011 0.000 1.500 94 G CA -0.536 44.493 45.100 -0.119 0.000 1.120 94 G HN 0.139 nan 8.290 nan 0.000 0.555 95 Y N 1.010 121.329 120.300 0.032 0.000 2.293 95 Y HA -0.213 4.338 4.550 0.000 0.000 0.291 95 Y C 3.017 178.934 175.900 0.029 0.000 1.137 95 Y CA 1.189 59.309 58.100 0.034 0.000 1.202 95 Y CB 0.301 38.786 38.460 0.042 0.000 0.990 95 Y HN 0.622 nan 8.280 nan 0.000 0.537 96 Q N -0.186 119.716 119.800 0.169 0.000 2.364 96 Q HA -0.126 4.215 4.340 0.001 0.000 0.207 96 Q C 1.886 177.930 176.000 0.072 0.000 0.970 96 Q CA 1.303 57.167 55.803 0.102 0.000 0.888 96 Q CB -1.189 27.593 28.738 0.072 0.000 0.951 96 Q HN 0.493 nan 8.270 nan 0.000 0.469 97 C N 0.502 119.844 119.300 0.069 0.000 2.485 97 C HA 0.285 4.746 4.460 0.001 0.000 0.277 97 C C 1.411 176.432 174.990 0.052 0.000 1.376 97 C CA -0.450 58.597 59.018 0.048 0.000 1.759 97 C CB -0.688 27.072 27.740 0.033 0.000 1.970 97 C HN 0.350 nan 8.230 nan 0.000 0.509 98 L N 1.331 122.597 121.223 0.071 0.000 2.439 98 L HA 0.289 4.630 4.340 0.001 0.000 0.259 98 L C 0.831 177.732 176.870 0.052 0.000 1.129 98 L CA -0.010 54.867 54.840 0.062 0.000 0.803 98 L CB 0.483 42.588 42.059 0.078 0.000 1.161 98 L HN 0.156 nan 8.230 nan 0.000 0.462 99 S N 0.097 115.820 115.700 0.038 0.000 2.560 99 S HA -0.023 4.448 4.470 0.001 0.000 0.284 99 S C 0.737 175.356 174.600 0.031 0.000 1.327 99 S CA -0.317 57.902 58.200 0.031 0.000 1.055 99 S CB 1.176 64.390 63.200 0.023 0.000 0.868 99 S HN 0.701 nan 8.310 nan 0.000 0.506 100 Q N 2.007 121.824 119.800 0.027 0.000 2.133 100 Q HA -0.250 4.090 4.340 0.001 0.000 0.208 100 Q C 1.173 177.180 176.000 0.011 0.000 0.991 100 Q CA 2.647 58.462 55.803 0.021 0.000 0.867 100 Q CB -0.485 28.265 28.738 0.019 0.000 0.911 100 Q HN 0.855 nan 8.270 nan 0.000 0.417 101 D N -0.200 120.207 120.400 0.011 0.000 2.092 101 D HA -0.163 4.478 4.640 0.001 0.000 0.193 101 D C 1.780 178.084 176.300 0.007 0.000 0.994 101 D CA 1.733 55.737 54.000 0.007 0.000 0.828 101 D CB -0.604 40.200 40.800 0.008 0.000 0.963 101 D HN 0.456 nan 8.370 nan 0.000 0.450 102 A N 0.836 123.664 122.820 0.014 0.000 1.865 102 A HA -0.188 4.132 4.320 0.001 0.000 0.217 102 A C 2.231 179.824 177.584 0.016 0.000 1.191 102 A CA 1.483 53.530 52.037 0.017 0.000 0.623 102 A CB -0.989 18.026 19.000 0.025 0.000 0.826 102 A HN 0.264 nan 8.150 nan 0.000 0.444 103 L N -0.059 121.175 121.223 0.018 0.000 1.971 103 L HA -0.235 4.106 4.340 0.001 0.000 0.215 103 L C 2.421 179.273 176.870 -0.030 0.000 1.072 103 L CA 2.933 57.774 54.840 0.002 0.000 0.758 103 L CB -0.682 41.378 42.059 0.002 0.000 0.889 103 L HN 0.635 nan 8.230 nan 0.000 0.433 104 E N -1.057 119.126 120.200 -0.028 0.000 2.077 104 E HA -0.239 4.112 4.350 0.001 0.000 0.193 104 E C 1.926 178.512 176.600 -0.023 0.000 0.989 104 E CA 1.262 57.641 56.400 -0.034 0.000 0.800 104 E CB -0.073 29.612 29.700 -0.025 0.000 0.746 104 E HN 0.564 nan 8.360 nan 0.000 0.452 105 N N 1.051 119.744 118.700 -0.012 0.000 2.104 105 N HA -0.195 4.545 4.740 0.001 0.000 0.190 105 N C 1.630 177.137 175.510 -0.006 0.000 1.024 105 N CA 1.288 54.333 53.050 -0.007 0.000 0.853 105 N CB -0.725 37.761 38.487 -0.001 0.000 1.008 105 N HN 0.212 nan 8.380 nan 0.000 0.424 106 N N 0.992 119.691 118.700 -0.002 0.000 2.058 106 N HA -0.088 4.652 4.740 0.001 0.000 0.191 106 N C 1.679 177.188 175.510 -0.001 0.000 1.037 106 N CA 0.873 53.925 53.050 0.004 0.000 0.848 106 N CB -0.393 38.103 38.487 0.016 0.000 1.021 106 N HN -0.031 nan 8.380 nan 0.000 0.422 107 V N 0.646 120.550 119.914 -0.017 0.000 2.287 107 V HA -0.233 3.887 4.120 0.001 0.000 0.248 107 V C 2.023 178.107 176.094 -0.017 0.000 1.053 107 V CA 2.286 64.571 62.300 -0.024 0.000 1.027 107 V CB -0.843 30.943 31.823 -0.062 0.000 0.646 107 V HN 0.418 nan 8.190 nan 0.000 0.447 108 D N -0.402 119.986 120.400 -0.020 0.000 2.117 108 D HA -0.188 4.453 4.640 0.001 0.000 0.197 108 D C 2.407 178.700 176.300 -0.010 0.000 0.987 108 D CA 1.354 55.344 54.000 -0.017 0.000 0.829 108 D CB -0.072 40.718 40.800 -0.017 0.000 0.961 108 D HN 0.293 nan 8.370 nan 0.000 0.460 109 R N 0.128 120.623 120.500 -0.007 0.000 2.081 109 R HA -0.101 4.240 4.340 0.001 0.000 0.235 109 R C 2.329 178.626 176.300 -0.004 0.000 1.131 109 R CA 1.285 57.381 56.100 -0.006 0.000 0.960 109 R CB -0.198 30.099 30.300 -0.005 0.000 0.856 109 R HN 0.410 nan 8.270 nan 0.000 0.436 110 E N 0.486 120.689 120.200 0.005 0.000 2.077 110 E HA -0.180 4.171 4.350 0.001 0.000 0.193 110 E C 2.055 178.666 176.600 0.017 0.000 0.989 110 E CA 1.064 57.474 56.400 0.016 0.000 0.800 110 E CB -0.101 29.620 29.700 0.035 0.000 0.746 110 E HN 0.352 nan 8.360 nan 0.000 0.452 111 I N 1.642 122.219 120.570 0.012 0.000 2.179 111 I HA -0.267 3.904 4.170 0.001 0.000 0.242 111 I C 1.877 177.996 176.117 0.003 0.000 1.088 111 I CA 1.066 62.373 61.300 0.012 0.000 1.357 111 I CB -0.262 37.737 38.000 -0.001 0.000 1.051 111 I HN -0.003 nan 8.210 nan 0.000 0.409 112 D N 0.449 120.845 120.400 -0.006 0.000 2.123 112 D HA -0.151 4.490 4.640 0.001 0.000 0.196 112 D C 2.214 178.501 176.300 -0.022 0.000 0.992 112 D CA 1.596 55.589 54.000 -0.013 0.000 0.833 112 D CB -0.480 40.312 40.800 -0.014 0.000 0.954 112 D HN 0.272 nan 8.370 nan 0.000 0.455 113 T N 1.039 115.576 114.554 -0.029 0.000 2.674 113 T HA -0.087 4.263 4.350 0.001 0.000 0.265 113 T C 2.131 176.779 174.700 -0.087 0.000 1.039 113 T CA 0.459 62.523 62.100 -0.060 0.000 1.150 113 T CB -0.250 68.582 68.868 -0.061 0.000 0.864 113 T HN 0.154 nan 8.240 nan 0.000 0.427 114 I N 0.767 121.311 120.570 -0.044 0.000 2.394 114 I HA -0.159 4.011 4.170 0.001 0.000 0.251 114 I C 1.842 177.969 176.117 0.017 0.000 1.136 114 I CA 1.303 62.591 61.300 -0.019 0.000 1.425 114 I CB -0.084 37.981 38.000 0.110 0.000 1.079 114 I HN 0.097 nan 8.210 nan 0.000 0.425 115 D N 0.873 121.283 120.400 0.016 0.000 2.104 115 D HA -0.167 4.474 4.640 0.001 0.000 0.194 115 D C 2.074 178.377 176.300 0.006 0.000 0.994 115 D CA 1.562 55.575 54.000 0.021 0.000 0.830 115 D CB -0.655 40.150 40.800 0.009 0.000 0.959 115 D HN 0.495 nan 8.370 nan 0.000 0.452 116 G N 0.662 109.449 108.800 -0.022 0.000 2.459 116 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 116 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 116 G C 1.788 176.662 174.900 -0.045 0.000 1.183 116 G CA 0.499 45.579 45.100 -0.034 0.000 0.776 116 G HN 0.268 nan 8.290 nan 0.000 0.552 117 L N 1.324 122.485 121.223 -0.103 0.000 2.083 117 L HA -0.077 4.263 4.340 0.001 0.000 0.209 117 L C 3.163 180.041 176.870 0.014 0.000 1.083 117 L CA 1.579 56.333 54.840 -0.144 0.000 0.752 117 L CB -0.252 41.501 42.059 -0.509 0.000 0.899 117 L HN 0.459 nan 8.230 nan 0.000 0.433 118 S N -0.997 114.748 115.700 0.075 0.000 2.501 118 S HA 0.115 4.585 4.470 0.001 0.000 0.220 118 S C 1.574 176.233 174.600 0.098 0.000 0.997 118 S CA 0.361 58.656 58.200 0.158 0.000 0.919 118 S CB 0.333 63.661 63.200 0.214 0.000 0.778 118 S HN 0.499 nan 8.310 nan 0.000 0.523 119 G N 0.242 109.076 108.800 0.058 0.000 2.160 119 G HA2 -0.217 3.743 3.960 0.001 0.000 0.251 119 G HA3 -0.217 3.743 3.960 0.001 0.000 0.251 119 G C 0.083 175.009 174.900 0.044 0.000 1.008 119 G CA 0.598 45.724 45.100 0.042 0.000 0.724 119 G HN 0.855 nan 8.290 nan 0.000 0.514 120 T N -0.956 113.629 114.554 0.051 0.000 2.804 120 T HA 0.589 4.940 4.350 0.001 0.000 0.290 120 T C -1.182 173.540 174.700 0.036 0.000 1.099 120 T CA -0.435 61.693 62.100 0.048 0.000 1.011 120 T CB 1.347 70.255 68.868 0.068 0.000 1.291 120 T HN 0.195 nan 8.240 nan 0.000 0.523 121 E N 2.050 122.265 120.200 0.026 0.000 2.113 121 E HA 0.391 4.741 4.350 0.001 0.000 0.273 121 E C -0.044 176.560 176.600 0.007 0.000 0.924 121 E CA -0.490 55.916 56.400 0.010 0.000 0.764 121 E CB 1.278 30.974 29.700 -0.005 0.000 1.104 121 E HN 0.583 nan 8.360 nan 0.000 0.406 122 I N -0.243 120.335 120.570 0.013 0.000 2.836 122 I HA 0.144 4.314 4.170 0.001 0.000 0.285 122 I C 0.634 176.703 176.117 -0.080 0.000 1.174 122 I CA -0.136 61.170 61.300 0.010 0.000 1.405 122 I CB 0.800 38.831 38.000 0.052 0.000 1.385 122 I HN 0.439 nan 8.210 nan 0.000 0.594 123 R N 2.449 122.843 120.500 -0.177 0.000 2.453 123 R HA 0.308 4.649 4.340 0.001 0.000 0.233 123 R C -0.798 175.068 176.300 -0.724 0.000 0.895 123 R CA -0.137 55.675 56.100 -0.481 0.000 1.028 123 R CB 0.473 30.357 30.300 -0.693 0.000 1.255 123 R HN 0.650 nan 8.270 nan 0.000 0.571 124 Y N -0.553 119.760 120.300 0.021 0.000 2.576 124 Y HA 0.733 5.284 4.550 0.001 0.000 0.346 124 Y C -0.248 175.667 175.900 0.026 0.000 1.018 124 Y CA -1.394 56.713 58.100 0.013 0.000 1.050 124 Y CB 1.984 40.450 38.460 0.010 0.000 1.280 124 Y HN -0.127 nan 8.280 nan 0.000 0.474 125 A N 0.651 123.590 122.820 0.199 0.000 2.556 125 A HA 0.937 5.257 4.320 0.001 0.000 0.294 125 A C -1.717 175.949 177.584 0.138 0.000 1.091 125 A CA -0.575 51.545 52.037 0.139 0.000 0.704 125 A CB 1.217 20.270 19.000 0.089 0.000 1.300 125 A HN 1.034 nan 8.150 nan 0.000 0.406 126 A N 0.612 123.513 122.820 0.134 0.000 2.311 126 A HA 0.709 5.029 4.320 0.001 0.000 0.306 126 A C -0.207 177.473 177.584 0.161 0.000 1.189 126 A CA -0.034 52.085 52.037 0.138 0.000 0.791 126 A CB 0.422 19.495 19.000 0.121 0.000 1.172 126 A HN 2.272 nan 8.150 nan 0.000 0.481 127 V N -0.030 119.994 119.914 0.182 0.000 3.126 127 V HA 0.837 4.957 4.120 0.001 0.000 0.314 127 V C -3.015 173.206 176.094 0.210 0.000 1.138 127 V CA -2.698 59.743 62.300 0.235 0.000 1.034 127 V CB 1.220 33.219 31.823 0.293 0.000 1.075 127 V HN 0.594 nan 8.190 nan 0.000 0.442 128 P HA 0.404 nan 4.420 nan 0.000 0.265 128 P C -0.800 176.577 177.300 0.128 0.000 1.193 128 P CA 0.442 63.612 63.100 0.116 0.000 0.765 128 P CB 0.180 31.884 31.700 0.007 0.000 0.823 129 I N 2.027 122.672 120.570 0.125 0.000 2.569 129 I HA 0.409 4.579 4.170 0.001 0.000 0.296 129 I C -0.462 175.690 176.117 0.059 0.000 1.028 129 I CA -0.751 60.609 61.300 0.099 0.000 1.082 129 I CB 2.094 40.162 38.000 0.113 0.000 1.264 129 I HN 0.338 nan 8.210 nan 0.000 0.429 130 C N 6.245 125.560 119.300 0.025 0.000 2.381 130 C HA 0.415 4.875 4.460 0.001 0.000 0.328 130 C C 0.033 175.011 174.990 -0.020 0.000 1.190 130 C CA -0.554 58.467 59.018 0.004 0.000 1.369 130 C CB -0.426 27.317 27.740 0.005 0.000 2.029 130 C HN 0.925 nan 8.230 nan 0.000 0.448 131 N N 3.837 122.512 118.700 -0.042 0.000 2.705 131 N HA -0.190 4.550 4.740 0.001 0.000 0.255 131 N C 0.946 176.416 175.510 -0.068 0.000 1.008 131 N CA 1.902 54.918 53.050 -0.058 0.000 0.742 131 N CB -1.184 37.282 38.487 -0.035 0.000 0.906 131 N HN 1.867 nan 8.380 nan 0.000 0.541 132 G N -0.889 107.851 108.800 -0.101 0.000 2.153 132 G HA2 -0.326 3.634 3.960 0.001 0.000 0.252 132 G HA3 -0.326 3.634 3.960 0.001 0.000 0.252 132 G C -0.152 174.724 174.900 -0.041 0.000 0.994 132 G CA 0.771 45.816 45.100 -0.092 0.000 0.698 132 G HN 0.597 nan 8.290 nan 0.000 0.521 133 Q N -1.024 118.763 119.800 -0.021 0.000 2.397 133 Q HA 0.679 5.020 4.340 0.001 0.000 0.275 133 Q C -0.039 175.984 176.000 0.037 0.000 1.090 133 Q CA -0.621 55.180 55.803 -0.004 0.000 0.809 133 Q CB 3.224 31.951 28.738 -0.018 0.000 1.362 133 Q HN 0.765 nan 8.270 nan 0.000 0.431 134 V N -1.466 118.487 119.914 0.065 0.000 3.113 134 V HA 0.527 4.647 4.120 0.001 0.000 0.316 134 V C -0.139 176.036 176.094 0.135 0.000 1.125 134 V CA -1.163 61.217 62.300 0.134 0.000 1.026 134 V CB 1.826 33.778 31.823 0.214 0.000 1.080 134 V HN 0.882 nan 8.190 nan 0.000 0.444 135 N N 1.412 120.233 118.700 0.202 0.000 2.359 135 N HA -0.067 4.673 4.740 0.001 0.000 0.261 135 N C 1.405 177.026 175.510 0.186 0.000 1.267 135 N CA 0.816 53.992 53.050 0.209 0.000 0.864 135 N CB 1.499 40.212 38.487 0.376 0.000 1.063 135 N HN 1.054 nan 8.380 nan 0.000 0.474 136 S N 3.471 119.245 115.700 0.125 0.000 2.383 136 S HA -0.139 4.331 4.470 0.001 0.000 0.227 136 S C 1.351 176.041 174.600 0.150 0.000 1.026 136 S CA 0.875 59.148 58.200 0.121 0.000 0.981 136 S CB -0.194 63.042 63.200 0.060 0.000 0.818 136 S HN 0.716 nan 8.310 nan 0.000 0.472 137 E N 0.541 120.810 120.200 0.115 0.000 2.058 137 E HA -0.177 4.173 4.350 0.001 0.000 0.194 137 E C 2.031 178.657 176.600 0.042 0.000 0.997 137 E CA 1.614 58.061 56.400 0.078 0.000 0.801 137 E CB -0.269 29.472 29.700 0.069 0.000 0.746 137 E HN 0.533 nan 8.360 nan 0.000 0.450 138 M N -0.057 119.559 119.600 0.027 0.000 2.132 138 M HA -0.161 4.319 4.480 0.001 0.000 0.263 138 M C 1.969 178.280 176.300 0.019 0.000 1.065 138 M CA 1.459 56.700 55.300 -0.098 0.000 1.122 138 M CB -0.544 31.905 32.600 -0.251 0.000 1.365 138 M HN 0.122 nan 8.290 nan 0.000 0.411 139 Y N 1.036 121.340 120.300 0.007 0.000 2.151 139 Y HA -0.333 4.218 4.550 0.001 0.000 0.284 139 Y C 1.928 177.837 175.900 0.015 0.000 1.166 139 Y CA 2.418 60.534 58.100 0.027 0.000 1.163 139 Y CB -0.454 38.035 38.460 0.049 0.000 0.974 139 Y HN 0.399 nan 8.280 nan 0.000 0.511 140 N N 0.245 119.033 118.700 0.146 0.000 2.188 140 N HA -0.150 4.590 4.740 0.001 0.000 0.184 140 N C 1.945 177.436 175.510 -0.031 0.000 1.018 140 N CA 1.715 54.801 53.050 0.060 0.000 0.858 140 N CB -0.451 38.094 38.487 0.098 0.000 0.989 140 N HN 0.438 nan 8.380 nan 0.000 0.426 141 I N 0.857 121.403 120.570 -0.039 0.000 2.179 141 I HA -0.243 3.927 4.170 0.001 0.000 0.242 141 I C 1.973 178.038 176.117 -0.087 0.000 1.088 141 I CA 0.933 62.196 61.300 -0.062 0.000 1.357 141 I CB -0.138 37.815 38.000 -0.078 0.000 1.051 141 I HN 0.056 nan 8.210 nan 0.000 0.409 142 L N -0.128 121.023 121.223 -0.121 0.000 2.044 142 L HA -0.174 4.166 4.340 0.001 0.000 0.205 142 L C 2.789 179.557 176.870 -0.169 0.000 1.075 142 L CA 1.925 56.682 54.840 -0.138 0.000 0.747 142 L CB -1.072 40.899 42.059 -0.147 0.000 0.903 142 L HN 0.390 nan 8.230 nan 0.000 0.435 143 T N -2.341 112.060 114.554 -0.255 0.000 2.951 143 T HA -0.178 4.173 4.350 0.001 0.000 0.268 143 T C 1.533 176.160 174.700 -0.121 0.000 1.073 143 T CA 1.072 63.029 62.100 -0.239 0.000 1.134 143 T CB -0.440 68.205 68.868 -0.371 0.000 0.884 143 T HN 0.587 nan 8.240 nan 0.000 0.479 144 E N 1.268 121.415 120.200 -0.087 0.000 2.338 144 E HA -0.095 4.256 4.350 0.001 0.000 0.197 144 E C 2.035 178.605 176.600 -0.050 0.000 1.007 144 E CA 0.474 56.845 56.400 -0.049 0.000 0.849 144 E CB -0.261 29.420 29.700 -0.031 0.000 0.774 144 E HN 0.444 nan 8.360 nan 0.000 0.506 145 R N -0.008 120.453 120.500 -0.064 0.000 2.359 145 R HA 0.157 4.497 4.340 0.001 0.000 0.231 145 R C 0.741 177.001 176.300 -0.066 0.000 0.913 145 R CA 0.434 56.500 56.100 -0.057 0.000 1.075 145 R CB 0.652 30.919 30.300 -0.055 0.000 1.087 145 R HN 0.333 nan 8.270 nan 0.000 0.515 146 G N 0.829 109.582 108.800 -0.078 0.000 2.176 146 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 146 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 146 G C -0.160 174.664 174.900 -0.127 0.000 1.024 146 G CA 0.147 45.194 45.100 -0.088 0.000 0.755 146 G HN 0.152 nan 8.290 nan 0.000 0.507 147 V N 0.387 120.220 119.914 -0.134 0.000 2.448 147 V HA 0.700 4.821 4.120 0.001 0.000 0.295 147 V C 0.056 176.062 176.094 -0.147 0.000 1.025 147 V CA -0.975 61.236 62.300 -0.148 0.000 0.859 147 V CB 1.818 33.583 31.823 -0.096 0.000 0.988 147 V HN 0.446 nan 8.190 nan 0.000 0.431 148 L N 8.864 130.019 121.223 -0.112 0.000 2.280 148 L HA 0.694 5.035 4.340 0.001 0.000 0.287 148 L C -2.383 174.545 176.870 0.097 0.000 1.023 148 L CA -1.765 53.066 54.840 -0.015 0.000 0.819 148 L CB 1.731 43.854 42.059 0.106 0.000 1.212 148 L HN 0.387 nan 8.230 nan 0.000 0.420 149 P HA 0.203 nan 4.420 nan 0.000 0.275 149 P C -1.042 176.340 177.300 0.137 0.000 1.227 149 P CA -0.143 63.033 63.100 0.127 0.000 0.781 149 P CB 1.257 33.047 31.700 0.151 0.000 0.906 150 V N 0.200 120.180 119.914 0.109 0.000 2.815 150 V HA 0.925 5.046 4.120 0.001 0.000 0.314 150 V C 0.303 176.436 176.094 0.066 0.000 1.064 150 V CA -0.566 61.756 62.300 0.037 0.000 0.952 150 V CB 1.543 33.339 31.823 -0.045 0.000 1.020 150 V HN 0.679 nan 8.190 nan 0.000 0.439 151 G N 1.976 110.792 108.800 0.025 0.000 2.736 151 G HA2 0.765 4.726 3.960 0.001 0.000 0.229 151 G HA3 0.765 4.726 3.960 0.001 0.000 0.229 151 G C -1.029 173.941 174.900 0.117 0.000 1.380 151 G CA -0.137 44.989 45.100 0.045 0.000 1.040 151 G HN 1.620 nan 8.290 nan 0.000 0.568 152 Y N -4.098 116.187 120.300 -0.024 0.000 2.592 152 Y HA 0.566 5.117 4.550 0.001 0.000 0.334 152 Y C 0.580 176.495 175.900 0.025 0.000 1.136 152 Y CA -0.602 57.487 58.100 -0.018 0.000 1.042 152 Y CB 0.939 39.376 38.460 -0.038 0.000 1.325 152 Y HN 0.349 nan 8.280 nan 0.000 0.457 153 T N 1.212 115.891 114.554 0.209 0.000 3.010 153 T HA 0.148 4.499 4.350 0.001 0.000 0.252 153 T C -0.780 174.153 174.700 0.389 0.000 1.047 153 T CA 0.954 63.169 62.100 0.192 0.000 1.140 153 T CB -0.000 69.007 68.868 0.232 0.000 0.885 153 T HN 0.576 nan 8.240 nan 0.000 0.464 154 F N 0.652 120.800 119.950 0.331 0.000 2.615 154 F HA 0.527 5.055 4.527 0.001 0.000 0.312 154 F C -1.820 174.104 175.800 0.207 0.000 1.119 154 F CA -1.747 56.429 58.000 0.293 0.000 0.979 154 F CB 1.305 40.416 39.000 0.185 0.000 1.266 154 F HN -0.065 nan 8.300 nan 0.000 0.444 155 C N 8.683 127.725 119.300 -0.430 0.000 2.322 155 C HA 0.546 5.007 4.460 0.001 0.000 0.324 155 C C -1.734 172.741 174.990 -0.858 0.000 1.249 155 C CA -2.021 56.623 59.018 -0.624 0.000 1.453 155 C CB 1.104 28.518 27.740 -0.543 0.000 2.145 155 C HN 0.774 nan 8.230 nan 0.000 0.466 156 P HA -0.084 nan 4.420 nan 0.000 0.219 156 P C 0.522 177.694 177.300 -0.214 0.000 1.146 156 P CA 1.524 64.393 63.100 -0.385 0.000 0.808 156 P CB -0.103 31.438 31.700 -0.265 0.000 0.779 157 Y N -0.901 119.338 120.300 -0.101 0.000 2.571 157 Y HA -0.052 4.499 4.550 0.001 0.000 0.294 157 Y C 1.603 177.402 175.900 -0.168 0.000 1.141 157 Y CA -0.132 57.920 58.100 -0.081 0.000 1.308 157 Y CB -0.899 37.527 38.460 -0.056 0.000 1.002 157 Y HN -0.042 nan 8.280 nan 0.000 0.551 158 D N -0.489 119.739 120.400 -0.287 0.000 2.378 158 D HA -0.065 4.575 4.640 0.001 0.000 0.227 158 D C -0.511 175.319 176.300 -0.784 0.000 1.012 158 D CA 0.958 54.591 54.000 -0.612 0.000 0.905 158 D CB -0.183 40.056 40.800 -0.936 0.000 0.895 158 D HN 0.325 nan 8.370 nan 0.000 0.532 159 Y N -0.519 119.762 120.300 -0.032 0.000 2.536 159 Y HA 0.219 4.770 4.550 0.001 0.000 0.347 159 Y C 1.007 176.931 175.900 0.040 0.000 1.000 159 Y CA -1.195 56.913 58.100 0.012 0.000 1.051 159 Y CB 1.326 39.807 38.460 0.035 0.000 1.259 159 Y HN -0.379 nan 8.280 nan 0.000 0.468 160 D N 0.024 120.539 120.400 0.191 0.000 2.144 160 D HA -0.125 4.515 4.640 0.001 0.000 0.199 160 D C 0.042 176.419 176.300 0.129 0.000 0.984 160 D CA 1.736 55.811 54.000 0.125 0.000 0.834 160 D CB 0.120 40.978 40.800 0.096 0.000 0.955 160 D HN 0.418 nan 8.370 nan 0.000 0.465 161 D N -1.101 119.391 120.400 0.152 0.000 2.458 161 D HA 0.170 4.810 4.640 0.001 0.000 0.258 161 D C -1.949 174.447 176.300 0.160 0.000 1.134 161 D CA -2.296 51.779 54.000 0.126 0.000 0.915 161 D CB 1.482 42.335 40.800 0.089 0.000 1.028 161 D HN -0.162 nan 8.370 nan 0.000 0.508 162 P HA -0.158 nan 4.420 nan 0.000 0.214 162 P C 1.545 178.960 177.300 0.191 0.000 1.163 162 P CA 0.671 63.893 63.100 0.204 0.000 0.883 162 P CB 0.409 32.210 31.700 0.168 0.000 0.788 163 V N -0.295 119.696 119.914 0.128 0.000 2.427 163 V HA -0.125 3.996 4.120 0.001 0.000 0.248 163 V C 2.581 178.753 176.094 0.131 0.000 1.051 163 V CA 2.322 64.694 62.300 0.120 0.000 1.048 163 V CB -1.975 29.891 31.823 0.071 0.000 0.666 163 V HN 0.184 nan 8.190 nan 0.000 0.456 164 G N -0.177 108.676 108.800 0.088 0.000 2.418 164 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 164 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 164 G C 1.521 176.420 174.900 -0.001 0.000 1.158 164 G CA 1.020 46.146 45.100 0.042 0.000 0.771 164 G HN 0.518 nan 8.290 nan 0.000 0.545 165 E N -0.114 120.094 120.200 0.014 0.000 2.106 165 E HA -0.061 4.290 4.350 0.001 0.000 0.192 165 E C 1.950 178.428 176.600 -0.203 0.000 0.984 165 E CA 0.479 56.817 56.400 -0.103 0.000 0.806 165 E CB -0.454 29.102 29.700 -0.240 0.000 0.750 165 E HN 0.332 nan 8.360 nan 0.000 0.458 166 F N 1.633 121.433 119.950 -0.250 0.000 2.069 166 F HA -0.182 4.346 4.527 0.001 0.000 0.298 166 F C 2.236 177.754 175.800 -0.470 0.000 1.113 166 F CA 2.301 59.956 58.000 -0.575 0.000 1.214 166 F CB -0.435 38.394 39.000 -0.286 0.000 0.978 166 F HN 0.139 nan 8.300 nan 0.000 0.474 167 E N -0.653 119.423 120.200 -0.207 0.000 2.085 167 E HA -0.261 4.089 4.350 0.001 0.000 0.194 167 E C 2.395 178.807 176.600 -0.314 0.000 0.994 167 E CA 1.443 57.688 56.400 -0.258 0.000 0.801 167 E CB -0.465 29.199 29.700 -0.060 0.000 0.743 167 E HN 0.420 nan 8.360 nan 0.000 0.453 168 S N -0.009 115.541 115.700 -0.250 0.000 2.370 168 S HA -0.223 4.247 4.470 0.001 0.000 0.226 168 S C 2.039 176.461 174.600 -0.298 0.000 1.033 168 S CA 1.654 59.723 58.200 -0.217 0.000 1.011 168 S CB -0.299 62.807 63.200 -0.157 0.000 0.852 168 S HN 0.452 nan 8.310 nan 0.000 0.457 169 M N 0.345 119.663 119.600 -0.470 0.000 2.099 169 M HA -0.053 4.427 4.480 0.001 0.000 0.262 169 M C 1.689 177.646 176.300 -0.571 0.000 1.067 169 M CA 1.564 56.547 55.300 -0.529 0.000 1.124 169 M CB -0.232 31.890 32.600 -0.796 0.000 1.353 169 M HN 0.316 nan 8.290 nan 0.000 0.410 170 I N 0.922 120.986 120.570 -0.844 0.000 2.202 170 I HA -0.243 3.927 4.170 0.001 0.000 0.242 170 I C 2.149 178.100 176.117 -0.277 0.000 1.091 170 I CA 1.660 62.516 61.300 -0.741 0.000 1.368 170 I CB -1.503 35.904 38.000 -0.988 0.000 1.058 170 I HN 0.426 nan 8.210 nan 0.000 0.410 171 E N 0.421 120.473 120.200 -0.248 0.000 2.204 171 E HA -0.105 4.245 4.350 0.001 0.000 0.194 171 E C 2.129 178.695 176.600 -0.056 0.000 0.989 171 E CA 0.999 57.334 56.400 -0.108 0.000 0.824 171 E CB -0.265 29.375 29.700 -0.100 0.000 0.756 171 E HN 0.532 nan 8.360 nan 0.000 0.477 172 G N 1.453 110.204 108.800 -0.081 0.000 2.744 172 G HA2 -0.117 3.843 3.960 0.001 0.000 0.211 172 G HA3 -0.117 3.843 3.960 0.001 0.000 0.211 172 G C 0.825 175.755 174.900 0.050 0.000 1.143 172 G CA 0.452 45.535 45.100 -0.027 0.000 0.788 172 G HN 0.268 nan 8.290 nan 0.000 0.534 173 S N -0.871 114.894 115.700 0.108 0.000 2.719 173 S HA 0.566 5.036 4.470 0.001 0.000 0.285 173 S C -1.192 173.623 174.600 0.359 0.000 1.137 173 S CA -0.720 57.681 58.200 0.334 0.000 1.012 173 S CB 2.373 65.863 63.200 0.483 0.000 1.134 173 S HN -0.040 nan 8.310 nan 0.000 0.544 174 D N 0.124 120.807 120.400 0.471 0.000 2.686 174 D HA 0.400 5.041 4.640 0.001 0.000 0.249 174 D C -2.107 174.173 176.300 -0.034 0.000 1.260 174 D CA -2.194 51.865 54.000 0.099 0.000 0.910 174 D CB 2.072 42.877 40.800 0.008 0.000 1.323 174 D HN 0.221 nan 8.370 nan 0.000 0.561 175 P HA -0.137 nan 4.420 nan 0.000 0.228 175 P C 0.966 178.052 177.300 -0.358 0.000 1.151 175 P CA 0.801 63.567 63.100 -0.556 0.000 0.770 175 P CB 0.128 31.130 31.700 -1.162 0.000 0.786 176 K N -1.090 119.070 120.400 -0.399 0.000 2.288 176 K HA -0.107 4.214 4.320 0.001 0.000 0.201 176 K C 1.357 177.601 176.600 -0.593 0.000 1.048 176 K CA 0.975 56.967 56.287 -0.491 0.000 0.956 176 K CB -0.512 31.638 32.500 -0.583 0.000 0.746 176 K HN 0.230 nan 8.250 nan 0.000 0.461 177 H N -0.571 118.323 119.070 -0.292 0.000 3.017 177 H HA 0.234 4.791 4.556 0.001 0.000 0.255 177 H C -0.036 175.102 175.328 -0.318 0.000 0.990 177 H CA 0.033 55.859 56.048 -0.370 0.000 1.205 177 H CB 0.329 29.763 29.762 -0.546 0.000 1.460 177 H HN 0.271 nan 8.280 nan 0.000 0.478 178 H N -0.128 118.979 119.070 0.062 0.000 2.573 178 H HA 0.596 5.152 4.556 0.001 0.000 0.351 178 H C -0.214 175.094 175.328 -0.034 0.000 1.163 178 H CA -0.587 55.431 56.048 -0.049 0.000 1.205 178 H CB 1.961 31.703 29.762 -0.035 0.000 1.605 178 H HN -0.062 nan 8.280 nan 0.000 0.525 179 S N 0.621 116.202 115.700 -0.198 0.000 2.651 179 S HA 0.592 5.063 4.470 0.001 0.000 0.279 179 S C -1.645 172.539 174.600 -0.694 0.000 1.148 179 S CA -0.845 57.237 58.200 -0.197 0.000 0.837 179 S CB 1.414 64.586 63.200 -0.046 0.000 1.138 179 S HN 0.402 nan 8.310 nan 0.000 0.478 180 F N 0.720 120.593 119.950 -0.128 0.000 2.596 180 F HA 0.553 5.081 4.527 0.001 0.000 0.311 180 F C -0.705 175.034 175.800 -0.102 0.000 1.116 180 F CA -0.646 57.276 58.000 -0.131 0.000 0.957 180 F CB 1.118 39.982 39.000 -0.226 0.000 1.250 180 F HN 0.297 nan 8.300 nan 0.000 0.444 181 I N 4.901 125.537 120.570 0.110 0.000 2.321 181 I HA 0.362 4.533 4.170 0.001 0.000 0.291 181 I C -0.793 175.403 176.117 0.133 0.000 0.998 181 I CA -0.549 60.788 61.300 0.061 0.000 1.227 181 I CB 0.965 38.973 38.000 0.014 0.000 1.368 181 I HN 0.315 nan 8.210 nan 0.000 0.466 182 I N 7.207 127.799 120.570 0.036 0.000 2.362 182 I HA 0.264 4.434 4.170 0.001 0.000 0.289 182 I C -0.336 175.658 176.117 -0.205 0.000 0.994 182 I CA -0.657 60.653 61.300 0.016 0.000 1.158 182 I CB 1.689 39.679 38.000 -0.016 0.000 1.315 182 I HN 0.370 nan 8.210 nan 0.000 0.451 183 L N 7.930 128.980 121.223 -0.288 0.000 2.260 183 L HA 0.496 4.836 4.340 0.001 0.000 0.289 183 L C -0.508 176.004 176.870 -0.597 0.000 1.057 183 L CA 0.188 54.726 54.840 -0.503 0.000 0.811 183 L CB 0.817 42.390 42.059 -0.810 0.000 1.184 183 L HN 0.596 nan 8.230 nan 0.000 0.429 184 M N 4.423 123.679 119.600 -0.574 0.000 2.761 184 M HA 0.483 4.964 4.480 0.001 0.000 0.305 184 M C -1.084 175.084 176.300 -0.221 0.000 1.235 184 M CA -0.907 54.157 55.300 -0.393 0.000 0.850 184 M CB 2.365 34.714 32.600 -0.419 0.000 1.744 184 M HN 0.431 nan 8.290 nan 0.000 0.480 185 H N 0.536 119.824 119.070 0.363 0.000 2.609 185 H HA 0.217 4.774 4.556 0.001 0.000 0.344 185 H C -0.534 174.940 175.328 0.242 0.000 1.040 185 H CA -0.540 55.645 56.048 0.229 0.000 1.216 185 H CB 1.426 31.231 29.762 0.072 0.000 1.529 185 H HN 0.634 nan 8.280 nan 0.000 0.519 186 D N 2.796 123.425 120.400 0.382 0.000 2.154 186 D HA -0.179 4.461 4.640 0.001 0.000 0.190 186 D C 2.197 178.587 176.300 0.150 0.000 1.003 186 D CA 1.911 56.064 54.000 0.255 0.000 0.849 186 D CB -0.280 40.656 40.800 0.227 0.000 0.942 186 D HN 0.829 nan 8.370 nan 0.000 0.446 187 G N -0.118 108.748 108.800 0.111 0.000 2.448 187 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 187 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 187 G C 1.403 176.301 174.900 -0.003 0.000 1.127 187 G CA 0.432 45.548 45.100 0.027 0.000 0.766 187 G HN 0.161 nan 8.290 nan 0.000 0.552 188 Q N 0.108 119.908 119.800 0.001 0.000 2.425 188 Q HA 0.062 4.403 4.340 0.001 0.000 0.204 188 Q C 0.559 176.580 176.000 0.035 0.000 0.933 188 Q CA 0.490 56.248 55.803 -0.075 0.000 0.939 188 Q CB 0.606 29.127 28.738 -0.363 0.000 1.044 188 Q HN 0.426 nan 8.270 nan 0.000 0.513 189 E N -0.326 119.928 120.200 0.090 0.000 3.167 189 E HA 0.296 4.647 4.350 0.001 0.000 0.210 189 E C 0.595 177.227 176.600 0.052 0.000 1.004 189 E CA -0.216 56.245 56.400 0.100 0.000 1.256 189 E CB 0.573 30.376 29.700 0.172 0.000 1.193 189 E HN 0.113 nan 8.360 nan 0.000 0.448 190 A N 0.726 123.563 122.820 0.028 0.000 2.019 190 A HA -0.127 4.193 4.320 0.001 0.000 0.219 190 A C 1.121 178.710 177.584 0.008 0.000 1.164 190 A CA 1.018 53.061 52.037 0.010 0.000 0.644 190 A CB 0.009 19.008 19.000 -0.000 0.000 0.805 190 A HN 0.165 nan 8.150 nan 0.000 0.449 191 D N -0.338 120.071 120.400 0.015 0.000 2.233 191 D HA 0.231 4.872 4.640 0.001 0.000 0.240 191 D C 0.720 177.032 176.300 0.021 0.000 1.074 191 D CA 0.482 54.490 54.000 0.013 0.000 0.838 191 D CB 1.406 42.214 40.800 0.013 0.000 1.124 191 D HN 0.166 nan 8.370 nan 0.000 0.475 192 T N 0.114 114.675 114.554 0.013 0.000 3.144 192 T HA 0.040 4.391 4.350 0.001 0.000 0.249 192 T C 1.547 176.252 174.700 0.009 0.000 1.089 192 T CA -0.030 62.078 62.100 0.013 0.000 0.989 192 T CB 0.140 69.008 68.868 0.000 0.000 0.992 192 T HN 0.149 nan 8.240 nan 0.000 0.540 193 S N 1.937 117.642 115.700 0.009 0.000 2.368 193 S HA -0.089 4.382 4.470 0.001 0.000 0.225 193 S C 2.050 176.652 174.600 0.002 0.000 1.030 193 S CA 1.285 59.488 58.200 0.005 0.000 0.999 193 S CB -0.342 62.863 63.200 0.009 0.000 0.844 193 S HN 0.671 nan 8.310 nan 0.000 0.459 194 R N 0.837 121.343 120.500 0.010 0.000 2.083 194 R HA -0.120 4.220 4.340 0.001 0.000 0.237 194 R C 2.305 178.581 176.300 -0.041 0.000 1.137 194 R CA 1.437 57.535 56.100 -0.003 0.000 0.951 194 R CB -0.552 29.762 30.300 0.022 0.000 0.851 194 R HN 0.346 nan 8.270 nan 0.000 0.434 195 L N 1.574 122.785 121.223 -0.020 0.000 2.012 195 L HA -0.175 4.166 4.340 0.001 0.000 0.210 195 L C 1.803 178.628 176.870 -0.075 0.000 1.073 195 L CA 2.014 56.832 54.840 -0.037 0.000 0.748 195 L CB -0.562 41.526 42.059 0.048 0.000 0.891 195 L HN 0.291 nan 8.230 nan 0.000 0.431 196 E N -0.505 119.667 120.200 -0.048 0.000 2.097 196 E HA -0.249 4.102 4.350 0.001 0.000 0.196 196 E C 1.911 178.481 176.600 -0.051 0.000 1.000 196 E CA 1.469 57.837 56.400 -0.054 0.000 0.804 196 E CB -0.259 29.424 29.700 -0.028 0.000 0.740 196 E HN 0.563 nan 8.360 nan 0.000 0.454 197 N N 0.354 119.035 118.700 -0.032 0.000 2.142 197 N HA -0.096 4.645 4.740 0.001 0.000 0.186 197 N C 1.804 177.321 175.510 0.012 0.000 1.023 197 N CA 1.105 54.152 53.050 -0.004 0.000 0.852 197 N CB -0.143 38.349 38.487 0.008 0.000 0.998 197 N HN 0.192 nan 8.380 nan 0.000 0.424 198 M N 0.028 119.589 119.600 -0.064 0.000 2.117 198 M HA -0.096 4.385 4.480 0.001 0.000 0.262 198 M C 2.026 178.375 176.300 0.081 0.000 1.065 198 M CA 0.990 56.226 55.300 -0.108 0.000 1.114 198 M CB -0.220 32.020 32.600 -0.599 0.000 1.361 198 M HN -0.097 nan 8.290 nan 0.000 0.408 199 V N 0.694 120.530 119.914 -0.130 0.000 2.295 199 V HA -0.303 3.818 4.120 0.001 0.000 0.246 199 V C 2.358 178.431 176.094 -0.034 0.000 1.049 199 V CA 2.085 64.171 62.300 -0.356 0.000 1.024 199 V CB -0.785 30.709 31.823 -0.549 0.000 0.648 199 V HN 0.475 nan 8.190 nan 0.000 0.447 200 K N 0.050 120.453 120.400 0.005 0.000 2.032 200 K HA -0.193 4.128 4.320 0.001 0.000 0.209 200 K C 2.089 178.767 176.600 0.130 0.000 1.048 200 K CA 1.915 58.237 56.287 0.059 0.000 0.927 200 K CB -0.323 32.197 32.500 0.034 0.000 0.712 200 K HN 0.411 nan 8.250 nan 0.000 0.441 201 I N 0.639 121.309 120.570 0.166 0.000 2.163 201 I HA -0.250 3.920 4.170 0.001 0.000 0.243 201 I C 2.464 178.704 176.117 0.205 0.000 1.085 201 I CA 1.649 63.053 61.300 0.174 0.000 1.347 201 I CB -0.619 37.516 38.000 0.226 0.000 1.044 201 I HN 0.447 nan 8.210 nan 0.000 0.408 202 G N 0.485 109.512 108.800 0.378 0.000 2.421 202 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 202 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 202 G C 1.732 176.889 174.900 0.430 0.000 1.171 202 G CA 0.548 45.892 45.100 0.407 0.000 0.775 202 G HN 0.309 nan 8.290 nan 0.000 0.543 203 K N 0.212 120.879 120.400 0.444 0.000 2.097 203 K HA -0.051 4.269 4.320 0.001 0.000 0.205 203 K C 2.069 178.771 176.600 0.170 0.000 1.050 203 K CA 1.161 57.629 56.287 0.301 0.000 0.938 203 K CB -0.080 32.556 32.500 0.228 0.000 0.718 203 K HN 0.105 nan 8.250 nan 0.000 0.442 204 D N 0.856 121.340 120.400 0.140 0.000 2.178 204 D HA -0.142 4.498 4.640 0.001 0.000 0.201 204 D C 1.705 178.044 176.300 0.064 0.000 0.980 204 D CA 1.188 55.237 54.000 0.081 0.000 0.842 204 D CB 0.075 40.914 40.800 0.065 0.000 0.948 204 D HN -0.022 nan 8.370 nan 0.000 0.472 205 K N -0.451 120.007 120.400 0.096 0.000 2.418 205 K HA 0.091 4.412 4.320 0.001 0.000 0.195 205 K C 0.971 177.555 176.600 -0.026 0.000 1.035 205 K CA 0.895 57.221 56.287 0.065 0.000 1.003 205 K CB 0.292 32.879 32.500 0.145 0.000 0.793 205 K HN 0.121 nan 8.250 nan 0.000 0.494 206 G N -0.987 107.813 108.800 -0.000 0.000 2.154 206 G HA2 -0.230 3.730 3.960 0.001 0.000 0.186 206 G HA3 -0.230 3.730 3.960 0.001 0.000 0.186 206 G C -0.522 174.272 174.900 -0.177 0.000 1.000 206 G CA -0.159 44.881 45.100 -0.099 0.000 0.664 206 G HN 0.188 nan 8.290 nan 0.000 0.513 207 Y N 0.769 121.070 120.300 0.001 0.000 2.307 207 Y HA 0.640 5.190 4.550 0.001 0.000 0.324 207 Y C 1.403 177.291 175.900 -0.019 0.000 1.238 207 Y CA -0.269 57.797 58.100 -0.057 0.000 1.280 207 Y CB 0.709 39.065 38.460 -0.174 0.000 1.248 207 Y HN 0.100 nan 8.280 nan 0.000 0.508 208 R N 2.191 122.760 120.500 0.115 0.000 2.368 208 R HA 0.355 4.695 4.340 0.001 0.000 0.302 208 R C -1.577 174.744 176.300 0.035 0.000 1.002 208 R CA -0.679 55.498 56.100 0.128 0.000 0.929 208 R CB 0.824 31.179 30.300 0.092 0.000 1.073 208 R HN 0.467 nan 8.270 nan 0.000 0.464 209 F N 2.877 122.899 119.950 0.120 0.000 2.411 209 F HA 0.269 4.796 4.527 0.001 0.000 0.355 209 F C 0.557 176.412 175.800 0.091 0.000 1.117 209 F CA -0.501 57.559 58.000 0.101 0.000 1.139 209 F CB 1.376 40.432 39.000 0.094 0.000 1.120 209 F HN 0.193 nan 8.300 nan 0.000 0.493 210 V N 1.125 121.138 119.914 0.166 0.000 3.074 210 V HA 0.652 4.772 4.120 0.001 0.000 0.314 210 V C -0.658 175.502 176.094 0.109 0.000 1.117 210 V CA -1.142 61.232 62.300 0.123 0.000 1.014 210 V CB 1.836 33.700 31.823 0.068 0.000 1.057 210 V HN 0.689 nan 8.190 nan 0.000 0.438 211 N N 1.930 120.694 118.700 0.107 0.000 2.379 211 N HA 0.260 5.001 4.740 0.001 0.000 0.260 211 N C 0.528 176.044 175.510 0.010 0.000 1.254 211 N CA -0.427 52.678 53.050 0.091 0.000 0.958 211 N CB 0.382 38.952 38.487 0.138 0.000 1.208 211 N HN 0.798 nan 8.380 nan 0.000 0.532 212 M N -0.220 119.351 119.600 -0.050 0.000 2.229 212 M HA -0.031 4.449 4.480 0.001 0.000 0.264 212 M C 0.574 176.777 176.300 -0.162 0.000 1.063 212 M CA 1.388 56.542 55.300 -0.244 0.000 1.114 212 M CB -0.718 31.560 32.600 -0.536 0.000 1.387 212 M HN 0.555 nan 8.290 nan 0.000 0.420 213 D N -0.026 120.422 120.400 0.080 0.000 2.116 213 D HA -0.233 4.408 4.640 0.001 0.000 0.193 213 D C 1.892 178.255 176.300 0.105 0.000 0.998 213 D CA 1.697 55.812 54.000 0.191 0.000 0.836 213 D CB -0.257 40.654 40.800 0.184 0.000 0.951 213 D HN 0.625 nan 8.370 nan 0.000 0.449 214 E N -0.238 120.001 120.200 0.065 0.000 2.076 214 E HA -0.124 4.227 4.350 0.001 0.000 0.190 214 E C 2.161 178.780 176.600 0.031 0.000 0.979 214 E CA 0.659 57.091 56.400 0.053 0.000 0.807 214 E CB -0.097 29.635 29.700 0.053 0.000 0.761 214 E HN 0.225 nan 8.360 nan 0.000 0.454 215 c N 0.467 119.064 118.600 -0.006 0.000 2.413 215 c HA -0.049 4.521 4.570 0.001 0.000 0.276 215 c C 2.050 176.126 174.090 -0.023 0.000 1.248 215 c CA 0.655 56.965 56.329 -0.032 0.000 1.742 215 c CB -0.861 41.600 42.510 -0.082 0.000 2.017 215 c HN 0.470 nan 8.230 nan 0.000 0.481 216 L N 0.920 122.123 121.223 -0.033 0.000 2.741 216 L HA 0.187 4.528 4.340 0.001 0.000 0.237 216 L C 0.794 177.754 176.870 0.149 0.000 1.178 216 L CA -0.168 54.689 54.840 0.029 0.000 0.973 216 L CB -0.678 41.340 42.059 -0.069 0.000 1.255 216 L HN 0.436 nan 8.230 nan 0.000 0.498 217 Q N 1.574 121.444 119.800 0.117 0.000 2.269 217 Q HA -0.023 4.317 4.340 0.001 0.000 0.300 217 Q C 1.158 177.236 176.000 0.130 0.000 1.070 217 Q CA 1.355 57.231 55.803 0.121 0.000 0.957 217 Q CB 0.762 29.550 28.738 0.084 0.000 1.131 217 Q HN 0.533 nan 8.270 nan 0.000 0.377 218 G N 4.229 113.107 108.800 0.131 0.000 2.155 218 G HA2 -0.366 3.595 3.960 0.001 0.000 0.257 218 G HA3 -0.366 3.595 3.960 0.001 0.000 0.257 218 G C -0.137 174.841 174.900 0.130 0.000 0.983 218 G CA 0.438 45.601 45.100 0.106 0.000 0.676 218 G HN 0.769 nan 8.290 nan 0.000 0.528 219 Y N 1.450 121.791 120.300 0.068 0.000 2.717 219 Y HA 0.349 4.899 4.550 0.001 0.000 0.330 219 Y C 0.952 176.891 175.900 0.066 0.000 1.217 219 Y CA 1.134 59.277 58.100 0.071 0.000 1.506 219 Y CB 0.217 38.737 38.460 0.101 0.000 1.268 219 Y HN 0.669 nan 8.280 nan 0.000 0.561 220 K N 0.000 120.048 120.400 -0.586 0.000 2.780 220 K HA 0.000 4.321 4.320 0.001 0.000 0.191 220 K CA 0.000 56.042 56.287 -0.407 0.000 0.838 220 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543