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 3dd5_1_F DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGTLFIL PAHFLYQTDA AVAAPRFLQA RIG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.587 174.600 -0.022 0.000 1.055 32 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 32 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 33 S N 0.727 116.415 115.700 -0.020 0.000 2.577 33 S HA 0.335 4.805 4.470 0.000 0.000 0.219 33 S C 0.262 174.857 174.600 -0.008 0.000 0.962 33 S CA -0.140 58.050 58.200 -0.017 0.000 0.921 33 S CB 0.091 63.280 63.200 -0.017 0.000 0.789 33 S HN 0.559 nan 8.310 nan 0.000 0.497 34 T N 3.379 117.924 114.554 -0.014 0.000 2.890 34 T HA 0.530 4.880 4.350 0.000 0.000 0.295 34 T C -0.759 173.929 174.700 -0.021 0.000 0.993 34 T CA -0.781 61.309 62.100 -0.016 0.000 0.979 34 T CB 1.225 70.080 68.868 -0.022 0.000 0.967 34 T HN 0.080 nan 8.240 nan 0.000 0.441 35 R N 2.723 123.209 120.500 -0.023 0.000 2.561 35 R HA 0.461 4.801 4.340 0.000 0.000 0.297 35 R C -0.693 175.575 176.300 -0.054 0.000 0.969 35 R CA -0.806 55.274 56.100 -0.032 0.000 0.879 35 R CB 1.470 31.758 30.300 -0.019 0.000 1.178 35 R HN 0.585 nan 8.270 nan 0.000 0.445 36 N N 0.535 119.190 118.700 -0.075 0.000 2.517 36 N HA 0.107 4.847 4.740 0.000 0.000 0.285 36 N C 0.279 175.686 175.510 -0.171 0.000 1.528 36 N CA -0.201 52.786 53.050 -0.105 0.000 0.892 36 N CB 1.040 39.472 38.487 -0.092 0.000 1.356 36 N HN 0.546 nan 8.380 nan 0.000 0.495 37 E N 0.259 120.349 120.200 -0.183 0.000 2.204 37 E HA -0.129 4.221 4.350 0.000 0.000 0.194 37 E C 1.542 177.764 176.600 -0.630 0.000 0.989 37 E CA 0.661 56.851 56.400 -0.351 0.000 0.824 37 E CB 0.158 29.735 29.700 -0.205 0.000 0.756 37 E HN 0.299 nan 8.360 nan 0.000 0.477 38 L N 1.299 122.325 121.223 -0.328 0.000 2.056 38 L HA -0.146 4.194 4.340 0.000 0.000 0.207 38 L C 1.731 178.415 176.870 -0.310 0.000 1.078 38 L CA 1.851 56.534 54.840 -0.262 0.000 0.749 38 L CB -0.126 41.913 42.059 -0.034 0.000 0.901 38 L HN -0.008 nan 8.230 nan 0.000 0.433 39 E N -0.987 119.073 120.200 -0.233 0.000 2.107 39 E HA -0.159 4.191 4.350 0.000 0.000 0.191 39 E C 1.993 178.466 176.600 -0.212 0.000 0.982 39 E CA 1.536 57.831 56.400 -0.174 0.000 0.809 39 E CB -0.128 29.498 29.700 -0.123 0.000 0.756 39 E HN 0.742 nan 8.360 nan 0.000 0.459 40 T N -1.316 113.070 114.554 -0.281 0.000 2.942 40 T HA 0.032 4.382 4.350 0.000 0.000 0.265 40 T C 1.332 175.803 174.700 -0.381 0.000 1.062 40 T CA 0.330 62.267 62.100 -0.273 0.000 1.139 40 T CB -0.483 68.245 68.868 -0.235 0.000 0.883 40 T HN 0.087 nan 8.240 nan 0.000 0.468 41 G N 1.138 109.492 108.800 -0.745 0.000 2.464 41 G HA2 0.309 4.269 3.960 0.000 0.000 0.231 41 G HA3 0.309 4.269 3.960 0.000 0.000 0.231 41 G C -0.366 174.315 174.900 -0.365 0.000 1.267 41 G CA -0.268 44.140 45.100 -1.152 0.000 0.863 41 G HN 0.447 nan 8.290 nan 0.000 0.559 42 S N 0.318 116.056 115.700 0.064 0.000 2.433 42 S HA 0.336 4.806 4.470 0.000 0.000 0.310 42 S C 1.520 176.304 174.600 0.307 0.000 1.097 42 S CA 0.041 58.341 58.200 0.166 0.000 1.103 42 S CB 1.416 64.688 63.200 0.121 0.000 0.992 42 S HN 0.772 nan 8.310 nan 0.000 0.469 43 S N 3.257 119.079 115.700 0.203 0.000 2.441 43 S HA -0.112 4.358 4.470 0.000 0.000 0.242 43 S C 1.278 175.954 174.600 0.127 0.000 1.018 43 S CA 1.798 60.104 58.200 0.177 0.000 0.988 43 S CB -0.283 62.981 63.200 0.107 0.000 0.778 43 S HN 0.812 nan 8.310 nan 0.000 0.498 44 S N -0.037 115.732 115.700 0.114 0.000 2.552 44 S HA 0.712 5.182 4.470 0.000 0.000 0.246 44 S C 0.187 174.835 174.600 0.080 0.000 1.019 44 S CA 0.042 58.287 58.200 0.075 0.000 1.045 44 S CB 0.707 63.942 63.200 0.057 0.000 0.784 44 S HN 0.621 nan 8.310 nan 0.000 0.453 45 A N 0.328 123.215 122.820 0.112 0.000 3.214 45 A HA 0.441 4.761 4.320 0.000 0.000 0.203 45 A C 0.094 177.659 177.584 -0.033 0.000 0.960 45 A CA -0.646 51.445 52.037 0.091 0.000 1.113 45 A CB -0.843 18.262 19.000 0.176 0.000 1.280 45 A HN 0.488 nan 8.150 nan 0.000 0.573 46 c N 3.041 121.537 118.600 -0.173 0.000 2.642 46 c HA 0.408 4.978 4.570 0.000 0.000 0.420 46 c C -0.971 172.809 174.090 -0.516 0.000 1.349 46 c CA -0.328 55.709 56.329 -0.486 0.000 1.821 46 c CB -0.336 41.991 42.510 -0.305 0.000 2.637 46 c HN 0.664 nan 8.230 nan 0.000 0.605 47 P HA 0.189 nan 4.420 nan 0.000 0.277 47 P C 0.328 177.408 177.300 -0.366 0.000 1.276 47 P CA -0.228 62.529 63.100 -0.573 0.000 0.788 47 P CB 0.864 32.084 31.700 -0.799 0.000 1.114 48 K N -0.819 119.424 120.400 -0.261 0.000 2.062 48 K HA 0.058 4.378 4.320 0.000 0.000 0.205 48 K C 0.258 176.700 176.600 -0.263 0.000 1.051 48 K CA 1.073 57.226 56.287 -0.223 0.000 0.941 48 K CB -0.059 32.327 32.500 -0.191 0.000 0.719 48 K HN 0.233 nan 8.250 nan 0.000 0.440 49 V N 1.694 121.426 119.914 -0.303 0.000 2.588 49 V HA 0.347 4.467 4.120 0.000 0.000 0.304 49 V C -0.547 175.475 176.094 -0.120 0.000 1.042 49 V CA -0.816 61.335 62.300 -0.248 0.000 0.877 49 V CB 1.920 33.498 31.823 -0.409 0.000 0.996 49 V HN 0.057 nan 8.190 nan 0.000 0.425 50 I N 4.619 125.181 120.570 -0.013 0.000 2.377 50 I HA 0.440 4.610 4.170 0.000 0.000 0.293 50 I C -1.260 174.983 176.117 0.210 0.000 0.987 50 I CA -0.653 60.722 61.300 0.124 0.000 1.185 50 I CB 1.513 39.593 38.000 0.134 0.000 1.341 50 I HN 0.677 nan 8.210 nan 0.000 0.455 51 Y N 8.063 128.418 120.300 0.091 0.000 2.331 51 Y HA 0.680 5.230 4.550 0.000 0.000 0.334 51 Y C -1.253 174.699 175.900 0.086 0.000 0.960 51 Y CA -1.411 56.746 58.100 0.095 0.000 1.130 51 Y CB 1.057 39.575 38.460 0.096 0.000 1.164 51 Y HN 0.358 nan 8.280 nan 0.000 0.458 52 I N 8.238 128.693 120.570 -0.192 0.000 2.439 52 I HA 0.337 4.507 4.170 0.000 0.000 0.285 52 I C -1.413 174.539 176.117 -0.275 0.000 1.021 52 I CA -0.693 60.408 61.300 -0.332 0.000 1.091 52 I CB 1.470 39.186 38.000 -0.474 0.000 1.242 52 I HN 0.569 nan 8.210 nan 0.000 0.439 53 F N 6.199 125.869 119.950 -0.468 0.000 2.551 53 F HA 0.834 5.361 4.527 0.000 0.000 0.316 53 F C -0.652 175.101 175.800 -0.079 0.000 1.089 53 F CA -0.564 57.288 58.000 -0.247 0.000 0.915 53 F CB 1.634 40.430 39.000 -0.340 0.000 1.186 53 F HN 0.429 nan 8.300 nan 0.000 0.456 54 A N 6.660 128.916 122.820 -0.939 0.000 2.287 54 A HA 0.631 4.951 4.320 0.000 0.000 0.317 54 A C -0.628 176.460 177.584 -0.827 0.000 1.220 54 A CA -0.897 50.788 52.037 -0.586 0.000 0.835 54 A CB 0.657 19.448 19.000 -0.350 0.000 1.180 54 A HN 0.915 nan 8.150 nan 0.000 0.500 55 R N 2.263 122.658 120.500 -0.176 0.000 2.560 55 R HA 0.716 5.056 4.340 0.000 0.000 0.270 55 R C 0.249 176.588 176.300 0.065 0.000 1.074 55 R CA 0.053 56.211 56.100 0.096 0.000 1.140 55 R CB 0.826 31.244 30.300 0.196 0.000 1.073 55 R HN 0.665 nan 8.270 nan 0.000 0.527 56 A N 1.882 124.717 122.820 0.025 0.000 2.366 56 A HA 0.229 4.549 4.320 0.000 0.000 0.250 56 A C -0.191 177.329 177.584 -0.108 0.000 1.099 56 A CA -0.457 51.462 52.037 -0.198 0.000 0.794 56 A CB 0.168 18.809 19.000 -0.598 0.000 1.056 56 A HN 0.826 nan 8.150 nan 0.000 0.499 57 S N 0.343 115.970 115.700 -0.122 0.000 2.533 57 S HA 0.385 4.855 4.470 0.000 0.000 0.282 57 S C 0.787 175.340 174.600 -0.078 0.000 1.304 57 S CA 0.567 58.712 58.200 -0.091 0.000 1.063 57 S CB 0.362 63.515 63.200 -0.078 0.000 0.881 57 S HN 1.119 nan 8.310 nan 0.000 0.493 58 T N 0.317 114.820 114.554 -0.086 0.000 6.412 58 T HA -0.179 4.171 4.350 0.000 0.000 0.279 58 T C 0.035 174.706 174.700 -0.048 0.000 2.177 58 T CA 1.216 63.279 62.100 -0.061 0.000 3.599 58 T CB -1.526 67.323 68.868 -0.033 0.000 1.259 58 T HN 0.768 nan 8.240 nan 0.000 1.146 59 E N 2.576 122.746 120.200 -0.049 0.000 2.373 59 E HA 0.239 4.589 4.350 0.000 0.000 0.267 59 E C -2.027 174.552 176.600 -0.036 0.000 1.032 59 E CA -1.527 54.864 56.400 -0.015 0.000 0.889 59 E CB 0.623 30.344 29.700 0.035 0.000 0.984 59 E HN 0.296 nan 8.360 nan 0.000 0.425 60 P HA 0.078 nan 4.420 nan 0.000 0.274 60 P C 0.528 177.811 177.300 -0.027 0.000 1.237 60 P CA 0.162 63.244 63.100 -0.031 0.000 0.793 60 P CB 0.837 32.524 31.700 -0.023 0.000 0.977 61 G N 2.737 111.515 108.800 -0.038 0.000 2.528 61 G HA2 -0.290 3.670 3.960 0.000 0.000 0.262 61 G HA3 -0.290 3.670 3.960 0.000 0.000 0.262 61 G C 0.314 175.196 174.900 -0.030 0.000 1.200 61 G CA 0.536 45.618 45.100 -0.030 0.000 0.951 61 G HN 0.798 nan 8.290 nan 0.000 0.566 62 N N -1.044 117.654 118.700 -0.002 0.000 2.197 62 N HA 0.337 5.077 4.740 0.000 0.000 0.228 62 N C 1.272 176.842 175.510 0.101 0.000 1.212 62 N CA 0.729 53.794 53.050 0.024 0.000 0.883 62 N CB 0.627 39.119 38.487 0.009 0.000 1.107 62 N HN 0.433 nan 8.380 nan 0.000 0.519 63 M N -0.634 119.034 119.600 0.112 0.000 2.251 63 M HA 0.335 4.815 4.480 0.000 0.000 0.308 63 M C 0.800 177.228 176.300 0.213 0.000 0.967 63 M CA 0.653 56.066 55.300 0.189 0.000 1.103 63 M CB 0.165 32.787 32.600 0.037 0.000 1.815 63 M HN 0.283 nan 8.290 nan 0.000 0.623 64 G N 2.509 111.389 108.800 0.133 0.000 2.642 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 64 G C 0.036 174.942 174.900 0.010 0.000 1.338 64 G CA 0.022 45.183 45.100 0.102 0.000 0.883 64 G HN 0.481 nan 8.290 nan 0.000 0.570 65 I N -2.257 118.296 120.570 -0.028 0.000 4.390 65 I HA 0.478 4.648 4.170 0.000 0.000 0.334 65 I C 1.027 177.016 176.117 -0.213 0.000 1.379 65 I CA 0.919 62.160 61.300 -0.098 0.000 1.197 65 I CB 0.405 38.364 38.000 -0.068 0.000 1.396 65 I HN 0.867 nan 8.210 nan 0.000 0.511 66 S N 1.006 116.535 115.700 -0.285 0.000 4.355 66 S HA 0.762 5.232 4.470 0.000 0.000 0.201 66 S C 1.895 176.123 174.600 -0.620 0.000 1.044 66 S CA 0.116 57.900 58.200 -0.692 0.000 1.777 66 S CB -0.583 61.994 63.200 -1.038 0.000 0.797 66 S HN 0.184 nan 8.310 nan 0.000 0.774 67 A N 1.561 123.965 122.820 -0.692 0.000 1.906 67 A HA -0.098 4.222 4.320 0.000 0.000 0.222 67 A C 2.297 179.548 177.584 -0.555 0.000 1.282 67 A CA 2.955 54.679 52.037 -0.520 0.000 0.675 67 A CB -2.248 16.395 19.000 -0.595 0.000 0.838 67 A HN 1.153 nan 8.150 nan 0.000 0.469 68 G N -0.080 108.237 108.800 -0.805 0.000 2.721 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 68 G C -0.207 174.375 174.900 -0.530 0.000 1.265 68 G CA 1.531 45.796 45.100 -1.391 0.000 0.796 68 G HN 0.532 nan 8.290 nan 0.000 0.620 69 P HA 0.017 nan 4.420 nan 0.000 0.220 69 P C 1.858 179.082 177.300 -0.127 0.000 1.148 69 P CA 0.642 63.652 63.100 -0.149 0.000 0.803 69 P CB -0.041 31.586 31.700 -0.123 0.000 0.782 70 I N -1.262 119.201 120.570 -0.179 0.000 2.142 70 I HA -0.205 3.965 4.170 0.000 0.000 0.240 70 I C 2.227 178.280 176.117 -0.107 0.000 1.078 70 I CA 1.371 62.592 61.300 -0.132 0.000 1.343 70 I CB -0.876 37.037 38.000 -0.146 0.000 1.046 70 I HN -0.198 nan 8.210 nan 0.000 0.405 71 V N 0.956 120.786 119.914 -0.140 0.000 2.407 71 V HA -0.302 3.818 4.120 0.000 0.000 0.248 71 V C 2.618 178.592 176.094 -0.200 0.000 1.055 71 V CA 1.931 64.150 62.300 -0.135 0.000 1.049 71 V CB -0.906 30.859 31.823 -0.097 0.000 0.662 71 V HN 0.498 nan 8.190 nan 0.000 0.455 72 A N 0.095 122.852 122.820 -0.104 0.000 1.845 72 A HA -0.258 4.062 4.320 0.000 0.000 0.215 72 A C 1.976 179.563 177.584 0.005 0.000 1.195 72 A CA 2.085 54.132 52.037 0.017 0.000 0.616 72 A CB -0.848 18.270 19.000 0.197 0.000 0.832 72 A HN 0.514 nan 8.150 nan 0.000 0.443 73 D N 0.162 120.560 120.400 -0.003 0.000 2.154 73 D HA -0.182 4.458 4.640 0.000 0.000 0.190 73 D C 2.194 178.494 176.300 -0.000 0.000 1.003 73 D CA 1.940 55.940 54.000 -0.001 0.000 0.849 73 D CB -0.564 40.225 40.800 -0.018 0.000 0.942 73 D HN 0.449 nan 8.370 nan 0.000 0.446 74 A N 0.435 123.244 122.820 -0.019 0.000 1.873 74 A HA -0.204 4.116 4.320 0.000 0.000 0.218 74 A C 2.415 180.010 177.584 0.018 0.000 1.193 74 A CA 1.451 53.481 52.037 -0.010 0.000 0.629 74 A CB -0.982 18.008 19.000 -0.016 0.000 0.826 74 A HN 0.259 nan 8.150 nan 0.000 0.447 75 L N -0.734 120.507 121.223 0.030 0.000 2.012 75 L HA -0.224 4.116 4.340 0.000 0.000 0.210 75 L C 2.581 179.580 176.870 0.216 0.000 1.073 75 L CA 1.855 56.787 54.840 0.153 0.000 0.748 75 L CB -0.636 41.453 42.059 0.049 0.000 0.891 75 L HN 0.500 nan 8.230 nan 0.000 0.431 76 E N -0.723 119.551 120.200 0.124 0.000 2.338 76 E HA -0.187 4.163 4.350 0.000 0.000 0.197 76 E C 2.166 178.808 176.600 0.070 0.000 1.007 76 E CA 0.212 56.681 56.400 0.115 0.000 0.849 76 E CB -0.021 29.733 29.700 0.090 0.000 0.774 76 E HN 0.315 nan 8.360 nan 0.000 0.506 77 R N 1.065 121.587 120.500 0.036 0.000 2.075 77 R HA -0.037 4.303 4.340 0.000 0.000 0.226 77 R C 2.118 178.390 176.300 -0.046 0.000 1.114 77 R CA 0.785 56.883 56.100 -0.003 0.000 0.972 77 R CB -0.078 30.214 30.300 -0.013 0.000 0.869 77 R HN 0.167 nan 8.270 nan 0.000 0.437 78 I N -0.442 120.076 120.570 -0.087 0.000 2.286 78 I HA -0.238 3.932 4.170 0.000 0.000 0.245 78 I C 1.330 177.215 176.117 -0.386 0.000 1.104 78 I CA 1.363 62.486 61.300 -0.294 0.000 1.397 78 I CB -0.084 37.626 38.000 -0.483 0.000 1.072 78 I HN 0.152 nan 8.210 nan 0.000 0.417 79 Y N 0.262 120.555 120.300 -0.012 0.000 2.462 79 Y HA 0.439 4.989 4.550 0.000 0.000 0.253 79 Y C 1.165 177.062 175.900 -0.005 0.000 1.095 79 Y CA 0.188 58.281 58.100 -0.012 0.000 1.283 79 Y CB 0.341 38.791 38.460 -0.016 0.000 1.138 79 Y HN 0.119 nan 8.280 nan 0.000 0.522 80 G N 0.490 109.366 108.800 0.128 0.000 2.777 80 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 80 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 80 G C 0.695 175.658 174.900 0.105 0.000 1.177 80 G CA -0.434 44.721 45.100 0.091 0.000 0.775 80 G HN 0.485 nan 8.290 nan 0.000 0.613 81 A N 1.427 124.300 122.820 0.089 0.000 1.978 81 A HA -0.100 4.220 4.320 0.000 0.000 0.220 81 A C 2.272 179.927 177.584 0.118 0.000 1.170 81 A CA 2.418 54.517 52.037 0.103 0.000 0.636 81 A CB -0.362 18.690 19.000 0.086 0.000 0.810 81 A HN 0.873 nan 8.150 nan 0.000 0.448 82 N N 0.126 118.882 118.700 0.093 0.000 2.205 82 N HA -0.112 4.628 4.740 0.000 0.000 0.186 82 N C 0.671 176.213 175.510 0.054 0.000 1.015 82 N CA 1.492 54.596 53.050 0.089 0.000 0.862 82 N CB -0.231 38.292 38.487 0.060 0.000 0.986 82 N HN 0.398 nan 8.380 nan 0.000 0.429 83 D N -0.887 119.534 120.400 0.035 0.000 2.349 83 D HA 0.147 4.787 4.640 0.000 0.000 0.214 83 D C -0.773 175.473 176.300 -0.089 0.000 1.063 83 D CA 0.157 54.132 54.000 -0.042 0.000 0.847 83 D CB 0.692 41.496 40.800 0.005 0.000 0.933 83 D HN -0.122 nan 8.370 nan 0.000 0.513 84 V N 1.259 121.181 119.914 0.014 0.000 2.483 84 V HA 0.303 4.423 4.120 0.000 0.000 0.297 84 V C -0.737 175.523 176.094 0.275 0.000 1.027 84 V CA -1.033 61.303 62.300 0.060 0.000 0.855 84 V CB 1.813 33.693 31.823 0.095 0.000 0.995 84 V HN -0.004 nan 8.190 nan 0.000 0.424 85 W N 3.682 125.003 121.300 0.035 0.000 2.338 85 W HA 0.651 5.311 4.660 -0.000 0.000 0.307 85 W C -0.367 176.193 176.519 0.068 0.000 1.167 85 W CA -1.121 56.246 57.345 0.036 0.000 1.208 85 W CB 1.433 30.902 29.460 0.015 0.000 1.228 85 W HN 0.269 nan 8.180 nan 0.000 0.499 86 V N 4.167 124.232 119.914 0.252 0.000 2.378 86 V HA 0.281 4.401 4.120 0.000 0.000 0.288 86 V C -0.293 175.810 176.094 0.014 0.000 1.016 86 V CA -0.837 61.555 62.300 0.153 0.000 0.840 86 V CB 1.140 33.064 31.823 0.168 0.000 0.994 86 V HN 0.393 nan 8.190 nan 0.000 0.431 87 Q N 3.152 122.907 119.800 -0.075 0.000 2.356 87 Q HA 0.746 5.086 4.340 0.000 0.000 0.270 87 Q C -0.260 175.655 176.000 -0.142 0.000 1.058 87 Q CA -0.163 55.578 55.803 -0.105 0.000 0.802 87 Q CB 2.248 30.924 28.738 -0.102 0.000 1.303 87 Q HN 0.848 nan 8.270 nan 0.000 0.444 88 G N 1.478 110.231 108.800 -0.079 0.000 2.379 88 G HA2 0.479 4.439 3.960 0.000 0.000 0.327 88 G HA3 0.479 4.439 3.960 0.000 0.000 0.327 88 G C -0.927 173.954 174.900 -0.031 0.000 1.145 88 G CA -0.657 44.428 45.100 -0.025 0.000 0.905 88 G HN 0.534 nan 8.290 nan 0.000 0.466 89 V N 3.016 122.919 119.914 -0.019 0.000 2.382 89 V HA 0.342 4.462 4.120 0.000 0.000 0.250 89 V C 1.271 177.429 176.094 0.107 0.000 1.069 89 V CA 0.660 62.966 62.300 0.011 0.000 1.130 89 V CB -0.314 31.497 31.823 -0.019 0.000 1.165 89 V HN 0.861 nan 8.190 nan 0.000 0.483 90 G N 2.765 111.591 108.800 0.044 0.000 3.019 90 G HA2 0.684 4.644 3.960 0.000 0.000 0.152 90 G HA3 0.684 4.644 3.960 0.000 0.000 0.152 90 G C 0.722 175.645 174.900 0.039 0.000 1.320 90 G CA 0.126 45.243 45.100 0.029 0.000 1.013 90 G HN 1.132 nan 8.290 nan 0.000 0.593 91 G N 0.640 109.445 108.800 0.007 0.000 2.652 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.318 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.318 91 G C -0.381 174.536 174.900 0.028 0.000 1.295 91 G CA 1.043 46.149 45.100 0.009 0.000 0.999 91 G HN 0.761 nan 8.290 nan 0.000 0.548 92 P HA -0.033 nan 4.420 nan 0.000 0.229 92 P C 0.326 177.695 177.300 0.114 0.000 1.150 92 P CA 1.084 64.216 63.100 0.054 0.000 0.765 92 P CB -0.045 31.681 31.700 0.043 0.000 0.783 93 Y N 1.650 121.933 120.300 -0.028 0.000 2.452 93 Y HA 0.187 4.737 4.550 -0.000 0.000 0.348 93 Y C 1.182 177.064 175.900 -0.030 0.000 0.985 93 Y CA -0.861 57.219 58.100 -0.033 0.000 1.214 93 Y CB -0.099 38.333 38.460 -0.046 0.000 1.136 93 Y HN -0.225 nan 8.280 nan 0.000 0.523 94 L N 5.486 126.576 121.223 -0.221 0.000 2.556 94 L HA 0.259 4.599 4.340 0.000 0.000 0.226 94 L C 1.439 178.044 176.870 -0.443 0.000 1.089 94 L CA 0.358 55.032 54.840 -0.276 0.000 0.864 94 L CB -0.293 41.709 42.059 -0.095 0.000 1.067 94 L HN 0.832 nan 8.230 nan 0.000 0.477 95 A N 1.581 123.959 122.820 -0.736 0.000 2.822 95 A HA -0.206 4.114 4.320 0.000 0.000 0.287 95 A C 0.339 177.819 177.584 -0.174 0.000 1.479 95 A CA 0.941 52.674 52.037 -0.506 0.000 0.779 95 A CB -2.338 16.328 19.000 -0.556 0.000 1.022 95 A HN 0.657 nan 8.150 nan 0.000 0.532 96 D N -0.831 119.517 120.400 -0.086 0.000 2.313 96 D HA 0.425 5.066 4.640 0.000 0.000 0.247 96 D C 1.316 177.619 176.300 0.004 0.000 1.094 96 D CA -0.250 53.731 54.000 -0.032 0.000 0.925 96 D CB 0.831 41.625 40.800 -0.009 0.000 1.188 96 D HN 0.282 nan 8.370 nan 0.000 0.430 97 L N 1.381 122.612 121.223 0.014 0.000 2.046 97 L HA -0.177 4.163 4.340 0.000 0.000 0.208 97 L C 2.776 179.719 176.870 0.122 0.000 1.077 97 L CA 1.640 56.499 54.840 0.033 0.000 0.747 97 L CB -0.583 41.501 42.059 0.041 0.000 0.896 97 L HN 0.624 nan 8.230 nan 0.000 0.432 98 A N -0.360 122.553 122.820 0.155 0.000 1.917 98 A HA -0.251 4.069 4.320 0.000 0.000 0.219 98 A C 2.464 180.192 177.584 0.239 0.000 1.182 98 A CA 2.324 54.503 52.037 0.237 0.000 0.633 98 A CB -0.754 18.317 19.000 0.117 0.000 0.819 98 A HN 0.420 nan 8.150 nan 0.000 0.448 99 S N 0.513 116.284 115.700 0.119 0.000 2.442 99 S HA -0.144 4.326 4.470 0.000 0.000 0.236 99 S C 1.709 176.321 174.600 0.021 0.000 1.007 99 S CA 0.967 59.217 58.200 0.083 0.000 0.965 99 S CB -0.498 62.754 63.200 0.087 0.000 0.773 99 S HN 0.644 nan 8.310 nan 0.000 0.504 100 N N 0.854 119.509 118.700 -0.075 0.000 2.272 100 N HA -0.053 4.687 4.740 0.000 0.000 0.185 100 N C 0.822 176.100 175.510 -0.386 0.000 1.014 100 N CA 1.037 53.904 53.050 -0.304 0.000 0.870 100 N CB -0.273 37.874 38.487 -0.568 0.000 0.975 100 N HN 0.438 nan 8.380 nan 0.000 0.433 101 F N 0.807 120.744 119.950 -0.021 0.000 2.789 101 F HA 0.221 4.748 4.527 0.000 0.000 0.300 101 F C 1.133 176.936 175.800 0.005 0.000 1.132 101 F CA -0.158 57.839 58.000 -0.005 0.000 1.404 101 F CB -0.095 38.907 39.000 0.004 0.000 1.114 101 F HN -0.158 nan 8.300 nan 0.000 0.584 102 L N 1.180 122.470 121.223 0.113 0.000 2.476 102 L HA 0.077 4.417 4.340 0.000 0.000 0.264 102 L C -1.096 175.794 176.870 0.033 0.000 1.224 102 L CA -1.549 53.332 54.840 0.068 0.000 0.821 102 L CB -0.080 42.005 42.059 0.044 0.000 1.101 102 L HN -0.161 nan 8.230 nan 0.000 0.488 103 P HA -0.042 nan 4.420 nan 0.000 0.233 103 P C 0.272 177.567 177.300 -0.008 0.000 1.167 103 P CA 0.704 63.811 63.100 0.012 0.000 0.770 103 P CB 0.202 31.911 31.700 0.016 0.000 0.837 104 D N -1.545 118.847 120.400 -0.013 0.000 2.346 104 D HA 0.134 4.774 4.640 0.000 0.000 0.206 104 D C 1.689 177.965 176.300 -0.040 0.000 1.001 104 D CA 1.004 54.990 54.000 -0.025 0.000 0.871 104 D CB -0.036 40.749 40.800 -0.024 0.000 0.943 104 D HN 0.140 nan 8.370 nan 0.000 0.518 105 G N 0.153 108.923 108.800 -0.050 0.000 2.176 105 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 105 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 105 G C 0.522 175.376 174.900 -0.076 0.000 0.986 105 G CA 0.478 45.529 45.100 -0.080 0.000 0.643 105 G HN 0.543 nan 8.290 nan 0.000 0.522 106 T N -0.716 113.806 114.554 -0.053 0.000 2.775 106 T HA 0.591 4.941 4.350 0.000 0.000 0.320 106 T C 0.292 174.981 174.700 -0.018 0.000 1.597 106 T CA 1.101 63.178 62.100 -0.039 0.000 1.022 106 T CB 0.776 69.575 68.868 -0.115 0.000 1.485 106 T HN 1.734 nan 8.240 nan 0.000 0.494 107 S N 1.749 117.458 115.700 0.016 0.000 2.558 107 S HA 0.167 4.637 4.470 0.000 0.000 0.288 107 S C 1.870 176.465 174.600 -0.008 0.000 1.318 107 S CA 0.554 58.767 58.200 0.021 0.000 1.056 107 S CB 0.878 64.112 63.200 0.056 0.000 0.853 107 S HN 1.376 nan 8.310 nan 0.000 0.505 108 S N 3.648 119.348 115.700 -0.001 0.000 2.374 108 S HA -0.204 4.266 4.470 0.000 0.000 0.227 108 S C 2.089 176.684 174.600 -0.008 0.000 1.037 108 S CA 1.371 59.566 58.200 -0.008 0.000 1.024 108 S CB -1.304 61.897 63.200 0.001 0.000 0.861 108 S HN 1.291 nan 8.310 nan 0.000 0.456 109 A N 1.462 124.286 122.820 0.007 0.000 1.978 109 A HA 0.233 4.553 4.320 0.000 0.000 0.220 109 A C 2.517 180.105 177.584 0.007 0.000 1.170 109 A CA 1.922 53.967 52.037 0.014 0.000 0.636 109 A CB -1.386 17.633 19.000 0.031 0.000 0.810 109 A HN 1.017 nan 8.150 nan 0.000 0.448 110 A N -0.457 122.355 122.820 -0.014 0.000 1.970 110 A HA 0.100 4.420 4.320 0.000 0.000 0.216 110 A C 2.052 179.545 177.584 -0.152 0.000 1.170 110 A CA 1.119 53.096 52.037 -0.099 0.000 0.645 110 A CB -0.453 18.390 19.000 -0.262 0.000 0.816 110 A HN 0.468 nan 8.150 nan 0.000 0.447 111 I N 0.080 120.586 120.570 -0.107 0.000 2.179 111 I HA -0.283 3.887 4.170 0.000 0.000 0.242 111 I C 2.117 178.215 176.117 -0.032 0.000 1.088 111 I CA 1.694 62.947 61.300 -0.078 0.000 1.357 111 I CB -0.426 37.539 38.000 -0.057 0.000 1.051 111 I HN 0.368 nan 8.210 nan 0.000 0.409 112 N N 0.103 118.792 118.700 -0.019 0.000 2.244 112 N HA -0.217 4.523 4.740 0.000 0.000 0.183 112 N C 1.744 177.258 175.510 0.007 0.000 1.016 112 N CA 0.867 53.917 53.050 0.001 0.000 0.866 112 N CB -0.007 38.482 38.487 0.003 0.000 0.980 112 N HN 0.299 nan 8.380 nan 0.000 0.430 113 E N 1.147 121.344 120.200 -0.005 0.000 2.046 113 E HA 0.022 4.372 4.350 0.000 0.000 0.190 113 E C 1.852 178.440 176.600 -0.021 0.000 0.982 113 E CA 1.162 57.559 56.400 -0.005 0.000 0.800 113 E CB -0.325 29.380 29.700 0.008 0.000 0.756 113 E HN 0.280 nan 8.360 nan 0.000 0.449 114 A N 1.194 123.991 122.820 -0.038 0.000 1.892 114 A HA -0.271 4.049 4.320 0.000 0.000 0.218 114 A C 2.351 180.003 177.584 0.115 0.000 1.188 114 A CA 2.062 54.079 52.037 -0.034 0.000 0.631 114 A CB -0.768 18.226 19.000 -0.009 0.000 0.822 114 A HN 0.303 nan 8.150 nan 0.000 0.447 115 R N -0.834 119.747 120.500 0.135 0.000 2.091 115 R HA -0.153 4.187 4.340 0.000 0.000 0.238 115 R C 2.513 178.890 176.300 0.128 0.000 1.136 115 R CA 1.675 57.873 56.100 0.162 0.000 0.959 115 R CB -0.269 30.073 30.300 0.070 0.000 0.856 115 R HN 0.580 nan 8.270 nan 0.000 0.437 116 R N 0.426 120.963 120.500 0.062 0.000 2.073 116 R HA -0.126 4.214 4.340 0.000 0.000 0.234 116 R C 2.286 178.606 176.300 0.033 0.000 1.134 116 R CA 1.569 57.693 56.100 0.040 0.000 0.952 116 R CB -0.293 30.015 30.300 0.015 0.000 0.850 116 R HN 0.256 nan 8.270 nan 0.000 0.433 117 L N -0.278 120.936 121.223 -0.016 0.000 1.994 117 L HA -0.189 4.151 4.340 0.000 0.000 0.208 117 L C 2.358 179.205 176.870 -0.039 0.000 1.071 117 L CA 1.339 56.132 54.840 -0.078 0.000 0.745 117 L CB -0.578 41.363 42.059 -0.196 0.000 0.892 117 L HN 0.137 nan 8.230 nan 0.000 0.431 118 F N 0.190 120.141 119.950 0.003 0.000 2.236 118 F HA -0.237 4.290 4.527 -0.000 0.000 0.302 118 F C 2.595 178.408 175.800 0.022 0.000 1.073 118 F CA 1.657 59.663 58.000 0.011 0.000 1.336 118 F CB -0.939 38.054 39.000 -0.011 0.000 1.040 118 F HN 0.046 nan 8.300 nan 0.000 0.507 119 T N -0.288 114.384 114.554 0.196 0.000 2.851 119 T HA -0.094 4.256 4.350 0.000 0.000 0.262 119 T C 1.982 176.740 174.700 0.095 0.000 1.043 119 T CA 0.678 62.852 62.100 0.123 0.000 1.140 119 T CB -0.457 68.464 68.868 0.088 0.000 0.872 119 T HN 0.064 nan 8.240 nan 0.000 0.446 120 L N 1.713 122.983 121.223 0.078 0.000 2.079 120 L HA 0.041 4.381 4.340 0.000 0.000 0.210 120 L C 2.576 179.506 176.870 0.100 0.000 1.081 120 L CA 1.726 56.607 54.840 0.068 0.000 0.752 120 L CB -0.973 41.109 42.059 0.038 0.000 0.896 120 L HN 0.236 nan 8.230 nan 0.000 0.433 121 A N -0.768 122.123 122.820 0.117 0.000 1.933 121 A HA -0.256 4.064 4.320 0.000 0.000 0.218 121 A C 2.174 179.833 177.584 0.125 0.000 1.175 121 A CA 1.766 53.892 52.037 0.148 0.000 0.628 121 A CB -0.895 18.197 19.000 0.153 0.000 0.814 121 A HN 0.600 nan 8.150 nan 0.000 0.444 122 N N -0.712 118.058 118.700 0.116 0.000 2.188 122 N HA -0.101 4.639 4.740 0.000 0.000 0.184 122 N C 1.635 177.188 175.510 0.071 0.000 1.018 122 N CA 2.151 55.253 53.050 0.088 0.000 0.858 122 N CB -0.278 38.259 38.487 0.083 0.000 0.989 122 N HN 0.381 nan 8.380 nan 0.000 0.426 123 T N -0.058 114.540 114.554 0.075 0.000 2.698 123 T HA -0.028 4.322 4.350 0.000 0.000 0.260 123 T C 1.749 176.492 174.700 0.073 0.000 1.044 123 T CA 1.105 63.243 62.100 0.064 0.000 1.149 123 T CB -0.225 68.677 68.868 0.057 0.000 0.864 123 T HN 0.121 nan 8.240 nan 0.000 0.419 124 K N 0.147 120.607 120.400 0.101 0.000 2.063 124 K HA -0.000 4.320 4.320 0.000 0.000 0.208 124 K C 0.603 177.266 176.600 0.105 0.000 1.048 124 K CA 0.919 57.286 56.287 0.133 0.000 0.928 124 K CB 0.029 32.668 32.500 0.231 0.000 0.713 124 K HN 0.310 nan 8.250 nan 0.000 0.442 125 c N 0.386 119.035 118.600 0.082 0.000 3.498 125 c HA 0.298 4.868 4.570 0.000 0.000 0.218 125 c C -2.006 172.094 174.090 0.017 0.000 1.284 125 c CA -1.375 54.968 56.329 0.022 0.000 1.343 125 c CB 0.807 43.295 42.510 -0.035 0.000 1.825 125 c HN 0.268 nan 8.230 nan 0.000 0.518 126 P HA -0.158 nan 4.420 nan 0.000 0.218 126 P C 1.102 178.409 177.300 0.010 0.000 1.150 126 P CA 1.690 64.803 63.100 0.022 0.000 0.841 126 P CB 0.157 31.867 31.700 0.017 0.000 0.784 127 N N -1.878 116.817 118.700 -0.009 0.000 2.205 127 N HA 0.155 4.895 4.740 0.000 0.000 0.201 127 N C 0.354 175.840 175.510 -0.039 0.000 1.128 127 N CA -0.036 53.002 53.050 -0.020 0.000 0.867 127 N CB 0.278 38.750 38.487 -0.025 0.000 0.996 127 N HN 0.034 nan 8.380 nan 0.000 0.503 128 A N 0.866 123.655 122.820 -0.052 0.000 2.440 128 A HA 0.567 4.887 4.320 0.000 0.000 0.251 128 A C 0.456 178.014 177.584 -0.044 0.000 1.089 128 A CA -0.411 51.575 52.037 -0.084 0.000 0.779 128 A CB 0.248 19.170 19.000 -0.131 0.000 1.022 128 A HN 0.213 nan 8.150 nan 0.000 0.492 129 A N 3.232 126.014 122.820 -0.064 0.000 2.473 129 A HA 0.451 4.771 4.320 0.000 0.000 0.282 129 A C 0.143 177.729 177.584 0.002 0.000 1.163 129 A CA -0.019 51.996 52.037 -0.036 0.000 0.827 129 A CB -0.628 18.327 19.000 -0.075 0.000 1.098 129 A HN 0.704 nan 8.150 nan 0.000 0.515 130 I N 3.696 124.308 120.570 0.070 0.000 2.371 130 I HA 0.323 4.493 4.170 0.000 0.000 0.290 130 I C 0.082 176.303 176.117 0.173 0.000 1.028 130 I CA -0.273 61.115 61.300 0.147 0.000 1.345 130 I CB 1.320 39.458 38.000 0.231 0.000 1.407 130 I HN 0.522 nan 8.210 nan 0.000 0.501 131 V N 2.866 122.904 119.914 0.207 0.000 2.735 131 V HA 0.850 4.970 4.120 0.000 0.000 0.310 131 V C -0.270 176.055 176.094 0.386 0.000 1.061 131 V CA -0.461 61.989 62.300 0.250 0.000 0.913 131 V CB 1.599 33.518 31.823 0.161 0.000 1.005 131 V HN 0.773 nan 8.190 nan 0.000 0.428 132 S N 2.430 118.367 115.700 0.395 0.000 2.632 132 S HA 0.997 5.467 4.470 0.000 0.000 0.289 132 S C -0.250 174.624 174.600 0.457 0.000 1.115 132 S CA -0.044 58.419 58.200 0.439 0.000 0.889 132 S CB 1.865 65.323 63.200 0.429 0.000 1.116 132 S HN 2.075 nan 8.310 nan 0.000 0.486 133 G N -0.574 108.543 108.800 0.529 0.000 2.620 133 G HA2 0.750 4.710 3.960 0.000 0.000 0.301 133 G HA3 0.750 4.710 3.960 0.000 0.000 0.301 133 G C -0.484 174.568 174.900 0.253 0.000 1.347 133 G CA -0.516 44.961 45.100 0.628 0.000 0.971 133 G HN 1.180 nan 8.290 nan 0.000 0.488 134 G N -1.151 107.779 108.800 0.216 0.000 2.660 134 G HA2 0.602 4.562 3.960 0.000 0.000 0.294 134 G HA3 0.602 4.562 3.960 0.000 0.000 0.294 134 G C -2.216 172.888 174.900 0.340 0.000 1.369 134 G CA -0.734 44.338 45.100 -0.046 0.000 0.912 134 G HN 0.996 nan 8.290 nan 0.000 0.479 135 Y N 1.330 121.674 120.300 0.074 0.000 2.332 135 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 135 Y C 0.490 176.488 175.900 0.164 0.000 1.054 135 Y CA -0.262 57.992 58.100 0.257 0.000 1.119 135 Y CB 1.312 40.022 38.460 0.415 0.000 1.168 135 Y HN 1.360 nan 8.280 nan 0.000 0.439 136 S N 2.928 118.705 115.700 0.128 0.000 4.140 136 S HA -0.402 4.068 4.470 0.000 0.000 0.618 136 S C 1.604 176.188 174.600 -0.025 0.000 1.896 136 S CA 2.157 60.331 58.200 -0.043 0.000 4.240 136 S CB -1.564 61.424 63.200 -0.353 0.000 0.208 136 S HN 0.988 nan 8.310 nan 0.000 0.487 137 Q N 1.009 120.764 119.800 -0.075 0.000 2.112 137 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 137 Q C 2.236 178.220 176.000 -0.027 0.000 0.987 137 Q CA 2.240 58.029 55.803 -0.024 0.000 0.858 137 Q CB -1.157 27.604 28.738 0.040 0.000 0.905 137 Q HN 0.829 nan 8.270 nan 0.000 0.420 138 G N 0.160 108.948 108.800 -0.021 0.000 2.547 138 G HA2 -0.404 3.556 3.960 0.000 0.000 0.221 138 G HA3 -0.404 3.556 3.960 0.000 0.000 0.221 138 G C 1.464 176.293 174.900 -0.118 0.000 1.140 138 G CA 1.820 46.848 45.100 -0.119 0.000 0.760 138 G HN 0.617 nan 8.290 nan 0.000 0.583 139 T N -0.908 113.635 114.554 -0.018 0.000 2.833 139 T HA 0.166 4.516 4.350 0.000 0.000 0.269 139 T C 2.489 177.220 174.700 0.051 0.000 1.054 139 T CA 1.832 63.936 62.100 0.006 0.000 1.135 139 T CB -0.312 68.630 68.868 0.123 0.000 0.869 139 T HN 0.427 nan 8.240 nan 0.000 0.466 140 A N 1.114 123.957 122.820 0.039 0.000 1.897 140 A HA 0.165 4.485 4.320 0.000 0.000 0.215 140 A C 2.640 180.178 177.584 -0.076 0.000 1.181 140 A CA 1.304 53.346 52.037 0.009 0.000 0.620 140 A CB -0.996 17.983 19.000 -0.034 0.000 0.821 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 V N 0.118 119.927 119.914 -0.175 0.000 2.287 141 V HA -0.328 3.792 4.120 0.000 0.000 0.248 141 V C 2.718 178.732 176.094 -0.135 0.000 1.053 141 V CA 2.159 64.309 62.300 -0.250 0.000 1.027 141 V CB -0.692 30.840 31.823 -0.486 0.000 0.646 141 V HN 0.500 nan 8.190 nan 0.000 0.447 142 M N -0.352 119.183 119.600 -0.109 0.000 2.099 142 M HA -0.101 4.379 4.480 0.000 0.000 0.262 142 M C 2.416 178.650 176.300 -0.110 0.000 1.067 142 M CA 2.293 57.554 55.300 -0.064 0.000 1.124 142 M CB -1.396 31.159 32.600 -0.076 0.000 1.353 142 M HN 0.417 nan 8.290 nan 0.000 0.410 143 A N -0.066 122.703 122.820 -0.085 0.000 1.930 143 A HA 0.024 4.344 4.320 0.000 0.000 0.217 143 A C 2.390 179.941 177.584 -0.055 0.000 1.175 143 A CA 1.879 53.882 52.037 -0.057 0.000 0.627 143 A CB -1.315 17.744 19.000 0.097 0.000 0.815 143 A HN 0.526 nan 8.150 nan 0.000 0.443 144 G N -0.251 108.520 108.800 -0.047 0.000 2.403 144 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 144 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 144 G C 1.935 176.799 174.900 -0.061 0.000 1.154 144 G CA 1.587 46.658 45.100 -0.048 0.000 0.784 144 G HN 0.786 nan 8.290 nan 0.000 0.538 145 S N 0.212 115.871 115.700 -0.068 0.000 2.406 145 S HA 0.105 4.575 4.470 0.000 0.000 0.224 145 S C 2.294 176.815 174.600 -0.131 0.000 1.030 145 S CA 0.493 58.662 58.200 -0.051 0.000 0.958 145 S CB -0.243 62.981 63.200 0.040 0.000 0.811 145 S HN 0.281 nan 8.310 nan 0.000 0.489 146 I N 3.083 123.516 120.570 -0.228 0.000 2.133 146 I HA -0.207 3.963 4.170 0.000 0.000 0.238 146 I C 2.964 178.953 176.117 -0.213 0.000 1.074 146 I CA 1.466 62.538 61.300 -0.380 0.000 1.342 146 I CB -0.686 36.953 38.000 -0.602 0.000 1.053 146 I HN 0.477 nan 8.210 nan 0.000 0.404 147 S N 0.747 116.369 115.700 -0.130 0.000 2.421 147 S HA -0.233 4.237 4.470 0.000 0.000 0.239 147 S C 1.888 176.468 174.600 -0.034 0.000 1.054 147 S CA 1.530 59.702 58.200 -0.047 0.000 1.035 147 S CB -1.376 61.812 63.200 -0.021 0.000 0.840 147 S HN 0.570 nan 8.310 nan 0.000 0.475 148 G N 0.451 109.220 108.800 -0.050 0.000 3.189 148 G HA2 0.471 4.431 3.960 0.000 0.000 0.225 148 G HA3 0.471 4.431 3.960 0.000 0.000 0.225 148 G C 0.233 175.111 174.900 -0.036 0.000 1.159 148 G CA -0.517 44.563 45.100 -0.033 0.000 0.763 148 G HN 0.440 nan 8.290 nan 0.000 0.549 149 L N 1.883 123.068 121.223 -0.065 0.000 2.436 149 L HA 0.293 4.633 4.340 0.000 0.000 0.265 149 L C 1.358 178.214 176.870 -0.023 0.000 1.168 149 L CA -0.643 54.162 54.840 -0.059 0.000 0.815 149 L CB 1.122 43.101 42.059 -0.132 0.000 1.109 149 L HN 0.200 nan 8.230 nan 0.000 0.462 150 S N 0.436 116.131 115.700 -0.008 0.000 2.563 150 S HA -0.065 4.405 4.470 0.000 0.000 0.269 150 S C 1.109 175.714 174.600 0.009 0.000 1.364 150 S CA -0.035 58.167 58.200 0.004 0.000 1.010 150 S CB 0.652 63.857 63.200 0.009 0.000 0.877 150 S HN 0.689 nan 8.310 nan 0.000 0.549 151 T N 1.298 115.858 114.554 0.010 0.000 2.803 151 T HA -0.114 4.236 4.350 0.000 0.000 0.269 151 T C 2.147 176.855 174.700 0.014 0.000 1.052 151 T CA 1.944 64.051 62.100 0.012 0.000 1.136 151 T CB -0.917 67.953 68.868 0.003 0.000 0.864 151 T HN 0.983 nan 8.240 nan 0.000 0.467 152 T N 0.783 115.345 114.554 0.014 0.000 2.851 152 T HA 0.068 4.418 4.350 0.000 0.000 0.262 152 T C 2.026 176.742 174.700 0.026 0.000 1.043 152 T CA 0.547 62.657 62.100 0.016 0.000 1.140 152 T CB -0.555 68.322 68.868 0.016 0.000 0.872 152 T HN 0.388 nan 8.240 nan 0.000 0.446 153 I N 1.123 121.709 120.570 0.027 0.000 2.286 153 I HA -0.134 4.036 4.170 0.000 0.000 0.248 153 I C 2.792 178.932 176.117 0.040 0.000 1.115 153 I CA 1.421 62.740 61.300 0.033 0.000 1.392 153 I CB -0.345 37.667 38.000 0.020 0.000 1.065 153 I HN 0.279 nan 8.210 nan 0.000 0.418 154 K N 0.833 121.266 120.400 0.055 0.000 2.147 154 K HA -0.149 4.171 4.320 0.000 0.000 0.205 154 K C 1.672 178.351 176.600 0.131 0.000 1.049 154 K CA 1.319 57.707 56.287 0.167 0.000 0.936 154 K CB -0.330 32.301 32.500 0.218 0.000 0.722 154 K HN 0.363 nan 8.250 nan 0.000 0.446 155 N N 1.140 119.870 118.700 0.051 0.000 2.364 155 N HA -0.170 4.570 4.740 0.000 0.000 0.183 155 N C 1.565 177.097 175.510 0.037 0.000 1.022 155 N CA 0.979 54.040 53.050 0.018 0.000 0.883 155 N CB -0.033 38.455 38.487 0.001 0.000 0.965 155 N HN 0.352 nan 8.380 nan 0.000 0.438 156 Q N 0.104 119.941 119.800 0.061 0.000 2.302 156 Q HA 0.175 4.515 4.340 0.000 0.000 0.202 156 Q C -0.033 176.029 176.000 0.102 0.000 0.936 156 Q CA 0.110 55.953 55.803 0.067 0.000 0.886 156 Q CB 0.320 29.101 28.738 0.071 0.000 0.986 156 Q HN 0.300 nan 8.270 nan 0.000 0.487 157 I N 2.587 123.245 120.570 0.147 0.000 2.406 157 I HA -0.031 4.139 4.170 0.000 0.000 0.293 157 I C 0.701 176.963 176.117 0.241 0.000 1.101 157 I CA -0.082 61.342 61.300 0.207 0.000 1.334 157 I CB 0.708 38.814 38.000 0.176 0.000 1.421 157 I HN -0.067 nan 8.210 nan 0.000 0.513 158 K N 4.639 125.132 120.400 0.156 0.000 2.323 158 K HA 0.286 4.606 4.320 0.000 0.000 0.197 158 K C 0.742 177.404 176.600 0.102 0.000 1.043 158 K CA 0.120 56.458 56.287 0.083 0.000 0.997 158 K CB 0.626 33.132 32.500 0.009 0.000 0.807 158 K HN 0.745 nan 8.250 nan 0.000 0.497 159 G N 0.812 109.725 108.800 0.187 0.000 2.659 159 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 159 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 159 G C -1.435 173.660 174.900 0.325 0.000 1.379 159 G CA -0.471 44.773 45.100 0.240 0.000 1.254 159 G HN -0.119 nan 8.290 nan 0.000 0.590 160 V N 1.954 122.094 119.914 0.376 0.000 2.495 160 V HA 0.718 4.838 4.120 0.000 0.000 0.298 160 V C 0.216 176.416 176.094 0.177 0.000 1.031 160 V CA -0.888 61.548 62.300 0.226 0.000 0.871 160 V CB 1.685 33.539 31.823 0.053 0.000 0.988 160 V HN 0.944 nan 8.190 nan 0.000 0.432 161 V N 3.656 123.659 119.914 0.148 0.000 2.409 161 V HA 0.660 4.780 4.120 0.000 0.000 0.291 161 V C -0.620 175.380 176.094 -0.156 0.000 1.020 161 V CA -0.622 61.677 62.300 -0.003 0.000 0.848 161 V CB 1.459 33.356 31.823 0.124 0.000 0.990 161 V HN 0.674 nan 8.190 nan 0.000 0.430 162 L N 5.607 126.611 121.223 -0.365 0.000 2.353 162 L HA 0.574 4.914 4.340 0.000 0.000 0.270 162 L C -1.095 175.590 176.870 -0.308 0.000 1.003 162 L CA -0.108 54.544 54.840 -0.312 0.000 0.862 162 L CB 1.176 42.939 42.059 -0.493 0.000 1.221 162 L HN 0.572 nan 8.230 nan 0.000 0.430 163 F N 1.022 120.976 119.950 0.006 0.000 2.411 163 F HA 0.492 5.019 4.527 -0.000 0.000 0.355 163 F C 1.333 176.974 175.800 -0.266 0.000 1.117 163 F CA -0.595 57.184 58.000 -0.368 0.000 1.139 163 F CB 1.516 40.224 39.000 -0.486 0.000 1.120 163 F HN 0.650 nan 8.300 nan 0.000 0.493 164 G N 2.339 110.989 108.800 -0.251 0.000 2.351 164 G HA2 -0.335 3.625 3.960 0.000 0.000 0.297 164 G HA3 -0.335 3.625 3.960 0.000 0.000 0.297 164 G C -0.516 174.551 174.900 0.278 0.000 1.054 164 G CA -0.682 44.560 45.100 0.237 0.000 1.123 164 G HN 0.670 nan 8.290 nan 0.000 0.512 165 Y N 2.198 122.531 120.300 0.055 0.000 2.754 165 Y HA 0.226 4.776 4.550 0.000 0.000 0.349 165 Y C 2.109 178.020 175.900 0.017 0.000 1.179 165 Y CA 0.262 58.371 58.100 0.015 0.000 1.538 165 Y CB -0.074 38.368 38.460 -0.030 0.000 1.200 165 Y HN 0.502 nan 8.280 nan 0.000 0.522 166 T N 1.544 116.176 114.554 0.130 0.000 2.746 166 T HA -0.127 4.223 4.350 0.000 0.000 0.267 166 T C 1.104 175.649 174.700 -0.259 0.000 1.039 166 T CA 1.084 63.149 62.100 -0.059 0.000 1.142 166 T CB 0.045 68.885 68.868 -0.046 0.000 0.866 166 T HN 0.280 nan 8.240 nan 0.000 0.444 167 K N 1.875 121.968 120.400 -0.513 0.000 2.862 167 K HA 0.330 4.650 4.320 0.000 0.000 0.229 167 K C 1.180 177.135 176.600 -1.075 0.000 1.107 167 K CA -0.192 55.724 56.287 -0.619 0.000 1.222 167 K CB -0.355 31.927 32.500 -0.363 0.000 1.067 167 K HN 0.374 nan 8.250 nan 0.000 0.464 168 N N 0.894 118.986 118.700 -1.013 0.000 2.058 168 N HA -0.153 4.587 4.740 0.000 0.000 0.191 168 N C 1.442 176.773 175.510 -0.298 0.000 1.037 168 N CA 1.089 53.768 53.050 -0.619 0.000 0.848 168 N CB 0.002 38.353 38.487 -0.226 0.000 1.021 168 N HN 0.164 nan 8.380 nan 0.000 0.422 169 L N 0.740 121.827 121.223 -0.227 0.000 2.109 169 L HA -0.012 4.328 4.340 0.000 0.000 0.207 169 L C 2.408 179.210 176.870 -0.113 0.000 1.086 169 L CA 1.464 56.222 54.840 -0.137 0.000 0.760 169 L CB -0.641 41.365 42.059 -0.087 0.000 0.910 169 L HN 0.355 nan 8.230 nan 0.000 0.437 170 Q N -0.747 118.970 119.800 -0.140 0.000 2.049 170 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 170 Q C 0.868 176.816 176.000 -0.086 0.000 0.971 170 Q CA 1.472 57.216 55.803 -0.099 0.000 0.833 170 Q CB 0.087 28.766 28.738 -0.098 0.000 0.896 170 Q HN 0.468 nan 8.270 nan 0.000 0.434 171 N N 0.632 119.261 118.700 -0.118 0.000 2.313 171 N HA 0.060 4.800 4.740 0.000 0.000 0.207 171 N C -0.425 175.077 175.510 -0.013 0.000 1.141 171 N CA 0.060 53.083 53.050 -0.044 0.000 0.830 171 N CB 0.460 38.951 38.487 0.006 0.000 1.008 171 N HN 0.185 nan 8.380 nan 0.000 0.481 172 L N -0.052 121.145 121.223 -0.043 0.000 3.742 172 L HA -0.232 4.108 4.340 0.000 0.000 0.431 172 L C 1.263 178.136 176.870 0.005 0.000 1.220 172 L CA 1.132 55.956 54.840 -0.027 0.000 0.863 172 L CB -2.647 39.402 42.059 -0.016 0.000 1.751 172 L HN 0.498 nan 8.230 nan 0.000 0.922 173 G N -0.637 108.184 108.800 0.035 0.000 2.153 173 G HA2 -0.355 3.605 3.960 0.000 0.000 0.252 173 G HA3 -0.355 3.605 3.960 0.000 0.000 0.252 173 G C 0.507 175.498 174.900 0.153 0.000 0.994 173 G CA 1.413 46.592 45.100 0.132 0.000 0.698 173 G HN 0.945 nan 8.290 nan 0.000 0.521 174 R N -1.289 119.311 120.500 0.167 0.000 2.987 174 R HA 0.864 5.204 4.340 0.000 0.000 0.248 174 R C -0.608 175.785 176.300 0.155 0.000 1.264 174 R CA -1.212 54.957 56.100 0.115 0.000 1.026 174 R CB 0.844 31.181 30.300 0.062 0.000 1.286 174 R HN 0.198 nan 8.270 nan 0.000 0.483 175 I N 1.652 122.290 120.570 0.115 0.000 2.362 175 I HA 0.395 4.565 4.170 0.000 0.000 0.289 175 I C -2.164 174.020 176.117 0.112 0.000 0.994 175 I CA -2.800 58.560 61.300 0.099 0.000 1.158 175 I CB 1.986 39.997 38.000 0.017 0.000 1.315 175 I HN 0.460 nan 8.210 nan 0.000 0.451 176 P HA -0.033 nan 4.420 nan 0.000 0.264 176 P C -0.497 176.849 177.300 0.076 0.000 1.183 176 P CA 0.202 63.337 63.100 0.059 0.000 0.763 176 P CB 0.145 31.866 31.700 0.034 0.000 0.807 177 N N 0.216 118.956 118.700 0.066 0.000 2.714 177 N HA -0.259 4.481 4.740 0.000 0.000 0.252 177 N C -0.752 174.853 175.510 0.159 0.000 1.014 177 N CA 0.997 54.090 53.050 0.071 0.000 0.735 177 N CB -1.892 36.624 38.487 0.047 0.000 0.924 177 N HN 0.400 nan 8.380 nan 0.000 0.540 178 F N 0.391 120.321 119.950 -0.034 0.000 2.653 178 F HA 0.203 4.730 4.527 -0.000 0.000 0.327 178 F C 0.029 175.812 175.800 -0.028 0.000 1.195 178 F CA -0.852 57.123 58.000 -0.040 0.000 0.993 178 F CB 1.196 40.162 39.000 -0.056 0.000 1.259 178 F HN -0.098 nan 8.300 nan 0.000 0.478 179 E N 3.021 122.926 120.200 -0.492 0.000 2.652 179 E HA -0.080 4.270 4.350 0.000 0.000 0.255 179 E C 1.240 177.725 176.600 -0.191 0.000 0.952 179 E CA 1.035 57.255 56.400 -0.300 0.000 0.947 179 E CB 1.325 30.835 29.700 -0.317 0.000 0.912 179 E HN 0.880 nan 8.360 nan 0.000 0.489 180 T N 0.391 114.904 114.554 -0.068 0.000 2.778 180 T HA -0.266 4.084 4.350 0.000 0.000 0.269 180 T C 1.844 176.535 174.700 -0.014 0.000 1.050 180 T CA 1.886 63.975 62.100 -0.019 0.000 1.137 180 T CB -0.225 68.631 68.868 -0.020 0.000 0.860 180 T HN 0.405 nan 8.240 nan 0.000 0.468 181 S N 1.979 117.659 115.700 -0.033 0.000 2.383 181 S HA -0.122 4.348 4.470 0.000 0.000 0.229 181 S C 1.863 176.529 174.600 0.111 0.000 1.030 181 S CA 1.136 59.346 58.200 0.017 0.000 1.002 181 S CB -0.550 62.640 63.200 -0.016 0.000 0.829 181 S HN 0.691 nan 8.310 nan 0.000 0.467 182 K N 1.315 121.745 120.400 0.050 0.000 2.458 182 K HA 0.202 4.522 4.320 0.000 0.000 0.194 182 K C -0.288 176.571 176.600 0.433 0.000 1.024 182 K CA 0.255 56.656 56.287 0.190 0.000 1.108 182 K CB 0.275 32.771 32.500 -0.005 0.000 0.846 182 K HN 0.305 nan 8.250 nan 0.000 0.518 183 T N 0.716 115.434 114.554 0.273 0.000 2.779 183 T HA 0.298 4.648 4.350 0.000 0.000 0.280 183 T C -0.896 173.658 174.700 -0.243 0.000 0.987 183 T CA -0.682 61.488 62.100 0.117 0.000 0.966 183 T CB 1.701 70.614 68.868 0.075 0.000 0.933 183 T HN -0.052 nan 8.240 nan 0.000 0.442 184 E N 1.941 121.826 120.200 -0.526 0.000 2.199 184 E HA 0.613 4.963 4.350 0.000 0.000 0.269 184 E C -1.437 174.712 176.600 -0.750 0.000 0.899 184 E CA -0.641 55.225 56.400 -0.890 0.000 0.772 184 E CB 1.331 30.133 29.700 -1.497 0.000 1.155 184 E HN 0.343 nan 8.360 nan 0.000 0.408 185 V N 4.980 124.418 119.914 -0.794 0.000 2.443 185 V HA 0.348 4.468 4.120 0.000 0.000 0.293 185 V C -1.253 174.437 176.094 -0.674 0.000 1.021 185 V CA -0.739 61.206 62.300 -0.593 0.000 0.848 185 V CB 0.911 32.556 31.823 -0.296 0.000 0.998 185 V HN 0.631 nan 8.190 nan 0.000 0.424 186 Y N 2.916 123.064 120.300 -0.254 0.000 2.369 186 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 186 Y C 0.233 176.171 175.900 0.063 0.000 0.961 186 Y CA -0.471 57.569 58.100 -0.101 0.000 1.186 186 Y CB 1.596 39.967 38.460 -0.148 0.000 1.139 186 Y HN 0.547 nan 8.280 nan 0.000 0.494 187 c N 3.349 122.114 118.600 0.275 0.000 2.383 187 c HA 0.242 4.812 4.570 0.000 0.000 0.330 187 c C 0.045 174.318 174.090 0.304 0.000 1.168 187 c CA -1.131 55.392 56.329 0.322 0.000 1.374 187 c CB 0.031 42.629 42.510 0.146 0.000 2.014 187 c HN 0.823 nan 8.230 nan 0.000 0.439 188 D N 1.160 121.780 120.400 0.366 0.000 2.382 188 D HA 0.211 4.851 4.640 0.000 0.000 0.240 188 D C 1.310 177.735 176.300 0.208 0.000 1.146 188 D CA -0.094 54.007 54.000 0.167 0.000 0.897 188 D CB 0.736 41.512 40.800 -0.041 0.000 1.197 188 D HN 0.617 nan 8.370 nan 0.000 0.432 189 I N -0.347 120.324 120.570 0.168 0.000 3.428 189 I HA 0.207 4.377 4.170 0.000 0.000 0.286 189 I C 1.315 177.547 176.117 0.191 0.000 1.287 189 I CA 0.211 61.659 61.300 0.248 0.000 1.396 189 I CB 0.161 38.264 38.000 0.171 0.000 1.062 189 I HN 0.219 nan 8.210 nan 0.000 0.471 190 A N 0.077 122.959 122.820 0.104 0.000 2.308 190 A HA 0.129 4.449 4.320 0.000 0.000 0.217 190 A C 0.480 178.091 177.584 0.044 0.000 1.216 190 A CA -0.042 52.012 52.037 0.029 0.000 0.864 190 A CB -0.263 18.731 19.000 -0.011 0.000 0.902 190 A HN 0.354 nan 8.150 nan 0.000 0.499 191 D N 0.574 121.072 120.400 0.163 0.000 2.456 191 D HA 0.546 5.186 4.640 0.000 0.000 0.219 191 D C 1.242 177.703 176.300 0.269 0.000 1.126 191 D CA 0.465 54.594 54.000 0.214 0.000 0.890 191 D CB 1.134 42.123 40.800 0.315 0.000 1.025 191 D HN 0.145 nan 8.370 nan 0.000 0.511 192 A N 3.263 126.155 122.820 0.119 0.000 1.940 192 A HA -0.179 4.141 4.320 0.000 0.000 0.219 192 A C 2.305 180.009 177.584 0.201 0.000 1.176 192 A CA 1.874 53.961 52.037 0.083 0.000 0.631 192 A CB -0.819 18.192 19.000 0.017 0.000 0.814 192 A HN 0.624 nan 8.150 nan 0.000 0.446 193 V N -2.734 117.279 119.914 0.166 0.000 2.546 193 V HA -0.296 3.824 4.120 0.000 0.000 0.254 193 V C 2.023 178.197 176.094 0.133 0.000 1.076 193 V CA 2.116 64.487 62.300 0.118 0.000 1.087 193 V CB -1.908 29.968 31.823 0.089 0.000 0.674 193 V HN 0.548 nan 8.190 nan 0.000 0.470 194 c N -0.430 118.310 118.600 0.232 0.000 2.626 194 c HA 0.299 4.869 4.570 0.000 0.000 0.266 194 c C 1.366 175.465 174.090 0.015 0.000 1.317 194 c CA 0.003 56.402 56.329 0.116 0.000 1.716 194 c CB -1.658 40.928 42.510 0.126 0.000 1.819 194 c HN 0.722 nan 8.230 nan 0.000 0.578 195 Y N -0.075 120.232 120.300 0.011 0.000 2.720 195 Y HA 0.414 4.964 4.550 -0.000 0.000 0.268 195 Y C 1.652 177.551 175.900 -0.001 0.000 1.142 195 Y CA 0.045 58.148 58.100 0.006 0.000 1.193 195 Y CB -0.415 38.059 38.460 0.023 0.000 1.176 195 Y HN 0.245 nan 8.280 nan 0.000 0.542 196 G N 0.122 108.986 108.800 0.106 0.000 2.234 196 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 196 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 196 G C 0.619 175.561 174.900 0.071 0.000 0.987 196 G CA 0.580 45.711 45.100 0.051 0.000 0.625 196 G HN 0.566 nan 8.290 nan 0.000 0.532 197 T N -1.567 113.052 114.554 0.109 0.000 2.912 197 T HA 0.761 5.111 4.350 0.000 0.000 0.280 197 T C 0.874 175.628 174.700 0.090 0.000 0.989 197 T CA -0.016 62.161 62.100 0.129 0.000 0.995 197 T CB 1.806 70.757 68.868 0.138 0.000 1.077 197 T HN 0.569 nan 8.240 nan 0.000 0.531 198 L N -0.259 121.043 121.223 0.132 0.000 3.689 198 L HA 0.393 4.733 4.340 0.000 0.000 0.344 198 L C 0.734 177.558 176.870 -0.075 0.000 1.221 198 L CA -0.135 54.676 54.840 -0.047 0.000 1.171 198 L CB 0.356 42.216 42.059 -0.332 0.000 1.540 198 L HN 0.606 nan 8.230 nan 0.000 0.631 199 F N 0.139 120.152 119.950 0.105 0.000 2.678 199 F HA 0.277 4.804 4.527 -0.000 0.000 0.291 199 F C 1.050 176.885 175.800 0.059 0.000 1.123 199 F CA 0.169 58.232 58.000 0.105 0.000 1.395 199 F CB 0.791 39.852 39.000 0.102 0.000 1.121 199 F HN -0.162 nan 8.300 nan 0.000 0.592 200 I N 2.840 123.522 120.570 0.188 0.000 2.377 200 I HA 0.197 4.367 4.170 0.000 0.000 0.282 200 I C -0.769 175.385 176.117 0.061 0.000 1.091 200 I CA -0.443 60.919 61.300 0.103 0.000 1.207 200 I CB 0.048 38.087 38.000 0.066 0.000 1.429 200 I HN -0.206 nan 8.210 nan 0.000 0.491 201 L N 7.015 128.270 121.223 0.054 0.000 2.399 201 L HA 0.545 4.885 4.340 0.000 0.000 0.266 201 L C -1.592 175.294 176.870 0.028 0.000 1.114 201 L CA -1.761 53.108 54.840 0.048 0.000 0.804 201 L CB -0.479 41.608 42.059 0.046 0.000 1.146 201 L HN 0.279 nan 8.230 nan 0.000 0.451 202 P HA 0.137 nan 4.420 nan 0.000 0.270 202 P C 0.045 177.285 177.300 -0.101 0.000 1.227 202 P CA -0.155 62.915 63.100 -0.051 0.000 0.788 202 P CB 0.549 32.236 31.700 -0.022 0.000 0.926 203 A N 0.778 123.426 122.820 -0.288 0.000 2.014 203 A HA -0.010 4.310 4.320 0.000 0.000 0.218 203 A C 0.841 178.351 177.584 -0.124 0.000 1.163 203 A CA 1.237 53.124 52.037 -0.249 0.000 0.652 203 A CB -0.767 18.022 19.000 -0.351 0.000 0.808 203 A HN 0.788 nan 8.150 nan 0.000 0.449 204 H N -5.311 113.809 119.070 0.083 0.000 2.967 204 H HA 0.371 4.927 4.556 0.000 0.000 0.318 204 H C -1.316 174.102 175.328 0.150 0.000 1.375 204 H CA -1.159 54.956 56.048 0.113 0.000 1.132 204 H CB 0.144 29.949 29.762 0.072 0.000 1.848 204 H HN 0.046 nan 8.280 nan 0.000 0.524 205 F N 2.038 122.127 119.950 0.232 0.000 2.504 205 F HA 0.217 4.744 4.527 -0.000 0.000 0.369 205 F C 0.267 176.112 175.800 0.076 0.000 1.082 205 F CA -0.459 57.626 58.000 0.142 0.000 1.216 205 F CB 0.396 39.441 39.000 0.076 0.000 1.108 205 F HN 0.472 nan 8.300 nan 0.000 0.554 206 L N 6.080 126.867 121.223 -0.726 0.000 2.590 206 L HA 0.042 4.382 4.340 0.000 0.000 0.227 206 L C 0.032 176.223 176.870 -1.132 0.000 1.099 206 L CA 0.178 54.538 54.840 -0.800 0.000 0.872 206 L CB -0.144 41.415 42.059 -0.832 0.000 1.088 206 L HN 0.625 nan 8.230 nan 0.000 0.479 207 Y N -1.153 118.410 120.300 -1.230 0.000 2.751 207 Y HA 0.144 4.694 4.550 -0.000 0.000 0.289 207 Y C 1.838 177.393 175.900 -0.575 0.000 1.110 207 Y CA -0.472 57.170 58.100 -0.763 0.000 1.251 207 Y CB 0.045 38.198 38.460 -0.511 0.000 1.178 207 Y HN 0.044 nan 8.280 nan 0.000 0.540 208 Q N 1.256 120.841 119.800 -0.358 0.000 2.020 208 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 208 Q C 2.323 178.333 176.000 0.016 0.000 0.982 208 Q CA 2.886 58.720 55.803 0.052 0.000 0.838 208 Q CB -0.421 28.359 28.738 0.070 0.000 0.899 208 Q HN 0.480 nan 8.270 nan 0.000 0.423 209 T N -2.301 112.237 114.554 -0.027 0.000 2.942 209 T HA -0.048 4.302 4.350 0.000 0.000 0.265 209 T C 1.254 175.951 174.700 -0.005 0.000 1.062 209 T CA 1.048 63.144 62.100 -0.007 0.000 1.139 209 T CB -0.347 68.517 68.868 -0.008 0.000 0.883 209 T HN 0.193 nan 8.240 nan 0.000 0.468 210 D N 1.987 122.376 120.400 -0.018 0.000 2.117 210 D HA 0.044 4.684 4.640 0.000 0.000 0.197 210 D C 2.424 178.711 176.300 -0.020 0.000 0.987 210 D CA 1.558 55.503 54.000 -0.091 0.000 0.829 210 D CB -0.620 40.124 40.800 -0.093 0.000 0.961 210 D HN 0.596 nan 8.370 nan 0.000 0.460 211 A N 0.632 123.472 122.820 0.033 0.000 1.872 211 A HA 0.083 4.403 4.320 0.000 0.000 0.214 211 A C 2.232 179.825 177.584 0.015 0.000 1.187 211 A CA 1.993 54.021 52.037 -0.015 0.000 0.614 211 A CB -0.578 18.308 19.000 -0.191 0.000 0.826 211 A HN 0.231 nan 8.150 nan 0.000 0.442 212 A N -1.335 121.490 122.820 0.007 0.000 1.975 212 A HA 0.292 4.612 4.320 0.000 0.000 0.215 212 A C 1.994 179.589 177.584 0.018 0.000 1.170 212 A CA 1.648 53.688 52.037 0.005 0.000 0.656 212 A CB -0.229 18.772 19.000 0.002 0.000 0.821 212 A HN 0.339 nan 8.150 nan 0.000 0.449 213 V N -1.703 118.227 119.914 0.028 0.000 2.840 213 V HA 0.163 4.283 4.120 0.000 0.000 0.234 213 V C 2.761 178.895 176.094 0.067 0.000 1.159 213 V CA 1.032 63.355 62.300 0.037 0.000 1.194 213 V CB -0.586 31.256 31.823 0.031 0.000 0.971 213 V HN 0.445 nan 8.190 nan 0.000 0.494 214 A N 0.208 123.070 122.820 0.070 0.000 1.897 214 A HA 0.036 4.356 4.320 0.000 0.000 0.215 214 A C 2.302 180.012 177.584 0.210 0.000 1.181 214 A CA 1.988 54.103 52.037 0.130 0.000 0.620 214 A CB -0.745 18.332 19.000 0.129 0.000 0.821 214 A HN 0.554 nan 8.150 nan 0.000 0.443 215 A N 0.387 123.292 122.820 0.142 0.000 1.858 215 A HA -0.017 4.303 4.320 0.000 0.000 0.216 215 A C 0.238 177.971 177.584 0.249 0.000 1.190 215 A CA 1.853 54.042 52.037 0.254 0.000 0.617 215 A CB -1.687 17.477 19.000 0.272 0.000 0.827 215 A HN 0.443 nan 8.150 nan 0.000 0.443 216 P HA -0.167 nan 4.420 nan 0.000 0.217 216 P C 1.749 179.116 177.300 0.112 0.000 1.150 216 P CA 1.341 64.504 63.100 0.105 0.000 0.832 216 P CB -0.181 31.553 31.700 0.056 0.000 0.787 217 R N -0.858 119.716 120.500 0.124 0.000 2.083 217 R HA -0.184 4.156 4.340 0.000 0.000 0.237 217 R C 2.195 178.583 176.300 0.147 0.000 1.137 217 R CA 1.678 57.847 56.100 0.115 0.000 0.951 217 R CB -1.033 29.339 30.300 0.120 0.000 0.851 217 R HN 0.135 nan 8.270 nan 0.000 0.434 218 F N 1.140 121.143 119.950 0.088 0.000 2.146 218 F HA -0.091 4.436 4.527 0.000 0.000 0.298 218 F C 1.816 177.664 175.800 0.081 0.000 1.096 218 F CA 1.244 59.296 58.000 0.086 0.000 1.275 218 F CB -0.165 38.902 39.000 0.112 0.000 1.008 218 F HN -0.016 nan 8.300 nan 0.000 0.480 219 L N 0.089 121.289 121.223 -0.038 0.000 2.093 219 L HA -0.188 4.152 4.340 0.000 0.000 0.208 219 L C 2.624 179.443 176.870 -0.085 0.000 1.085 219 L CA 1.576 56.342 54.840 -0.123 0.000 0.755 219 L CB -0.876 41.220 42.059 0.062 0.000 0.904 219 L HN 0.281 nan 8.230 nan 0.000 0.435 220 Q N 0.351 120.161 119.800 0.017 0.000 2.170 220 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 220 Q C 2.158 178.163 176.000 0.008 0.000 0.976 220 Q CA 1.561 57.418 55.803 0.090 0.000 0.858 220 Q CB 0.003 28.777 28.738 0.061 0.000 0.907 220 Q HN 0.510 nan 8.270 nan 0.000 0.433 221 A N 0.529 123.304 122.820 -0.074 0.000 2.119 221 A HA -0.047 4.273 4.320 0.000 0.000 0.217 221 A C 1.762 179.260 177.584 -0.143 0.000 1.153 221 A CA 0.547 52.529 52.037 -0.092 0.000 0.692 221 A CB -0.083 18.867 19.000 -0.082 0.000 0.799 221 A HN 0.249 nan 8.150 nan 0.000 0.458 222 R N -0.904 119.457 120.500 -0.232 0.000 2.280 222 R HA 0.289 4.629 4.340 0.000 0.000 0.195 222 R C 1.338 177.575 176.300 -0.106 0.000 0.935 222 R CA 0.409 56.384 56.100 -0.208 0.000 1.033 222 R CB -0.172 29.928 30.300 -0.335 0.000 0.964 222 R HN 0.549 nan 8.270 nan 0.000 0.489 223 I N 0.511 121.042 120.570 -0.066 0.000 2.429 223 I HA 0.008 4.178 4.170 0.000 0.000 0.247 223 I C 1.401 177.517 176.117 -0.001 0.000 1.099 223 I CA 0.467 61.748 61.300 -0.032 0.000 1.422 223 I CB -0.584 37.405 38.000 -0.019 0.000 1.112 223 I HN 0.120 nan 8.210 nan 0.000 0.430 224 G N 0.000 108.816 108.800 0.027 0.000 5.446 224 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 224 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 224 G CA 0.000 45.120 45.100 0.032 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925