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 1l8o_1_A DATA FIRST_RESID 4 DATA SEQUENCE HSELRKLFYS ADAVCFDVDS TVIREEGIDE LAKICGVEDA VSEMTRRAMG DATA SEQUENCE GAVPFKAALT ERLALIQPSR EQVQRLIAEQ PPHLTPGIRE LVSRLQERNV DATA SEQUENCE QVFLISGGFR SIVEHVASKL NIPATNVFAN RLKFYFNGEY AGFDETQPTA DATA SEQUENCE ESGGKGKVIK FLKEKFHFKK IIMIGDGATD MEACPPADAF IGFGGNVIRQ DATA SEQUENCE QVKDNAKWYI TDFVELLGEL EE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.368 175.328 0.067 0.000 0.993 4 H CA 0.000 56.075 56.048 0.044 0.000 1.023 4 H CB 0.000 29.782 29.762 0.033 0.000 1.292 5 S N 0.745 116.293 115.700 -0.253 0.000 2.369 5 S HA -0.211 4.260 4.470 0.002 0.000 0.225 5 S C 1.386 175.964 174.600 -0.036 0.000 1.043 5 S CA 2.493 60.562 58.200 -0.218 0.000 1.074 5 S CB -0.020 63.130 63.200 -0.082 0.000 0.962 5 S HN 0.476 nan 8.310 nan 0.000 0.433 6 E N -0.988 119.261 120.200 0.081 0.000 2.846 6 E HA 0.367 4.718 4.350 0.002 0.000 0.211 6 E C 0.897 177.531 176.600 0.056 0.000 0.975 6 E CA -0.047 56.413 56.400 0.100 0.000 1.211 6 E CB -0.092 29.710 29.700 0.171 0.000 1.052 6 E HN 0.445 nan 8.360 nan 0.000 0.487 7 L N 0.382 121.615 121.223 0.017 0.000 2.478 7 L HA 0.008 4.349 4.340 0.002 0.000 0.223 7 L C 1.750 178.582 176.870 -0.063 0.000 1.140 7 L CA 0.252 55.005 54.840 -0.144 0.000 0.842 7 L CB -0.018 41.982 42.059 -0.097 0.000 0.953 7 L HN 0.060 nan 8.230 nan 0.000 0.452 8 R N 0.271 120.782 120.500 0.018 0.000 2.105 8 R HA -0.140 4.201 4.340 0.002 0.000 0.239 8 R C 1.994 178.321 176.300 0.046 0.000 1.135 8 R CA 0.976 57.115 56.100 0.066 0.000 0.967 8 R CB -0.639 29.701 30.300 0.066 0.000 0.861 8 R HN 0.297 nan 8.270 nan 0.000 0.442 9 K N 0.459 120.854 120.400 -0.009 0.000 2.032 9 K HA -0.050 4.272 4.320 0.002 0.000 0.209 9 K C 1.164 177.736 176.600 -0.046 0.000 1.048 9 K CA 0.694 56.961 56.287 -0.033 0.000 0.927 9 K CB -0.363 32.109 32.500 -0.048 0.000 0.712 9 K HN 0.052 nan 8.250 nan 0.000 0.441 10 L N 0.264 121.428 121.223 -0.098 0.000 2.476 10 L HA 0.120 4.461 4.340 0.002 0.000 0.255 10 L C 0.596 177.545 176.870 0.131 0.000 1.218 10 L CA -0.211 54.580 54.840 -0.082 0.000 0.819 10 L CB -0.967 40.929 42.059 -0.272 0.000 1.119 10 L HN 0.248 nan 8.230 nan 0.000 0.485 11 F N 2.243 122.164 119.950 -0.049 0.000 2.266 11 F HA -0.199 4.329 4.527 0.002 0.000 0.394 11 F C -0.145 175.739 175.800 0.141 0.000 1.147 11 F CA 0.885 58.906 58.000 0.036 0.000 1.314 11 F CB -1.066 37.946 39.000 0.020 0.000 1.961 11 F HN 0.530 nan 8.300 nan 0.000 0.768 12 Y N 2.190 122.412 120.300 -0.131 0.000 2.506 12 Y HA -0.114 4.438 4.550 0.003 0.000 0.020 12 Y C 0.824 176.706 175.900 -0.029 0.000 1.702 12 Y CA 1.648 59.681 58.100 -0.110 0.000 1.419 12 Y CB -1.201 37.173 38.460 -0.143 0.000 2.065 12 Y HN 1.725 nan 8.280 nan 0.000 0.254 13 S N -0.371 114.892 115.700 -0.729 0.000 3.476 13 S HA -0.177 4.294 4.470 0.002 0.000 0.309 13 S C 0.300 174.783 174.600 -0.195 0.000 1.222 13 S CA 2.191 60.115 58.200 -0.460 0.000 0.922 13 S CB -1.638 61.404 63.200 -0.263 0.000 1.023 13 S HN 1.964 nan 8.310 nan 0.000 0.591 14 A N -0.492 122.250 122.820 -0.129 0.000 2.336 14 A HA 0.729 5.050 4.320 0.002 0.000 0.212 14 A C 1.011 178.611 177.584 0.025 0.000 2.317 14 A CA 1.107 53.126 52.037 -0.030 0.000 1.564 14 A CB -0.010 18.991 19.000 0.002 0.000 1.096 14 A HN 0.577 nan 8.150 nan 0.000 0.441 15 D N -3.907 116.538 120.400 0.076 0.000 1.089 15 D HA 0.346 4.987 4.640 0.002 0.000 0.802 15 D C -0.438 175.963 176.300 0.168 0.000 0.714 15 D CA 0.696 54.804 54.000 0.180 0.000 0.979 15 D CB 0.347 41.317 40.800 0.284 0.000 2.669 15 D HN 0.904 nan 8.370 nan 0.000 0.289 16 A N 0.398 123.240 122.820 0.037 0.000 2.566 16 A HA 0.610 4.931 4.320 0.002 0.000 0.297 16 A C -1.700 175.888 177.584 0.007 0.000 1.059 16 A CA -0.347 51.685 52.037 -0.008 0.000 0.691 16 A CB 1.520 20.339 19.000 -0.302 0.000 1.282 16 A HN 0.533 nan 8.150 nan 0.000 0.401 17 V N -0.958 119.022 119.914 0.111 0.000 2.357 17 V HA 0.483 4.604 4.120 0.002 0.000 0.281 17 V C -0.227 175.974 176.094 0.178 0.000 1.015 17 V CA -0.846 61.502 62.300 0.079 0.000 0.827 17 V CB 0.215 32.088 31.823 0.084 0.000 1.018 17 V HN 0.931 nan 8.190 nan 0.000 0.432 18 C N 6.317 125.667 119.300 0.083 0.000 2.610 18 C HA 0.519 4.980 4.460 0.002 0.000 0.382 18 C C 0.382 175.411 174.990 0.065 0.000 1.287 18 C CA -0.220 58.884 59.018 0.143 0.000 1.640 18 C CB -1.843 25.888 27.740 -0.015 0.000 2.335 18 C HN 0.695 nan 8.230 nan 0.000 0.577 19 F N 2.026 122.015 119.950 0.066 0.000 2.375 19 F HA 0.333 4.862 4.527 0.003 0.000 0.333 19 F C 0.626 176.463 175.800 0.062 0.000 1.104 19 F CA -0.315 57.721 58.000 0.060 0.000 1.149 19 F CB 0.618 39.629 39.000 0.019 0.000 1.190 19 F HN 0.487 nan 8.300 nan 0.000 0.533 20 D N 1.125 121.658 120.400 0.221 0.000 2.233 20 D HA 0.328 4.969 4.640 0.002 0.000 0.240 20 D C 0.610 177.011 176.300 0.169 0.000 1.074 20 D CA -0.554 53.535 54.000 0.149 0.000 0.838 20 D CB 1.566 42.427 40.800 0.101 0.000 1.124 20 D HN 0.302 nan 8.370 nan 0.000 0.475 21 V N 1.111 121.101 119.914 0.126 0.000 2.331 21 V HA 0.095 4.216 4.120 0.002 0.000 0.242 21 V C 0.475 176.632 176.094 0.106 0.000 1.034 21 V CA 0.731 63.100 62.300 0.114 0.000 1.027 21 V CB -0.595 31.279 31.823 0.084 0.000 0.667 21 V HN 0.447 nan 8.190 nan 0.000 0.457 22 D N 1.324 121.769 120.400 0.075 0.000 2.450 22 D HA 0.219 4.861 4.640 0.002 0.000 0.247 22 D C 1.094 177.452 176.300 0.097 0.000 1.162 22 D CA 1.373 55.411 54.000 0.065 0.000 0.879 22 D CB 1.068 41.883 40.800 0.026 0.000 1.163 22 D HN 0.524 nan 8.370 nan 0.000 0.472 23 S N 0.143 115.907 115.700 0.108 0.000 3.146 23 S HA -0.265 4.206 4.470 0.002 0.000 0.285 23 S C 1.431 176.158 174.600 0.212 0.000 1.293 23 S CA 1.791 60.070 58.200 0.132 0.000 1.137 23 S CB -0.998 62.262 63.200 0.099 0.000 1.357 23 S HN 0.796 nan 8.310 nan 0.000 0.678 24 T N -2.310 112.385 114.554 0.236 0.000 3.313 24 T HA 0.209 4.560 4.350 0.002 0.000 0.266 24 T C 1.592 176.429 174.700 0.229 0.000 0.987 24 T CA 0.808 63.100 62.100 0.320 0.000 1.086 24 T CB -0.449 68.594 68.868 0.292 0.000 1.159 24 T HN 0.717 nan 8.240 nan 0.000 0.450 25 V N 1.688 121.723 119.914 0.202 0.000 3.306 25 V HA 0.475 4.597 4.120 0.002 0.000 0.264 25 V C 0.777 176.941 176.094 0.116 0.000 1.149 25 V CA 0.324 62.708 62.300 0.140 0.000 1.143 25 V CB -1.077 30.796 31.823 0.083 0.000 0.767 25 V HN 0.716 nan 8.190 nan 0.000 0.476 26 I N -2.956 117.699 120.570 0.142 0.000 2.656 26 I HA 0.548 4.720 4.170 0.002 0.000 0.292 26 I C 0.976 177.187 176.117 0.155 0.000 1.144 26 I CA -1.096 60.285 61.300 0.136 0.000 1.038 26 I CB 2.003 40.066 38.000 0.105 0.000 1.244 26 I HN -0.152 nan 8.210 nan 0.000 0.420 27 R N 2.094 122.692 120.500 0.163 0.000 2.073 27 R HA -0.044 4.298 4.340 0.002 0.000 0.234 27 R C 0.034 176.406 176.300 0.119 0.000 1.134 27 R CA 0.996 57.183 56.100 0.145 0.000 0.952 27 R CB -0.402 29.975 30.300 0.128 0.000 0.850 27 R HN 0.656 nan 8.270 nan 0.000 0.433 28 E N 1.590 121.867 120.200 0.129 0.000 2.442 28 E HA -0.044 4.307 4.350 0.002 0.000 0.260 28 E C -0.515 176.134 176.600 0.080 0.000 1.148 28 E CA 0.532 56.997 56.400 0.108 0.000 0.976 28 E CB 0.305 30.078 29.700 0.121 0.000 0.967 28 E HN 0.169 nan 8.360 nan 0.000 0.454 29 E N -0.244 119.994 120.200 0.063 0.000 2.216 29 E HA 0.338 4.690 4.350 0.002 0.000 0.279 29 E C 1.028 177.646 176.600 0.030 0.000 0.997 29 E CA -0.220 56.205 56.400 0.042 0.000 0.817 29 E CB 1.394 31.116 29.700 0.036 0.000 1.096 29 E HN 0.606 nan 8.360 nan 0.000 0.393 30 G N 2.661 111.460 108.800 -0.003 0.000 2.421 30 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 30 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 30 G C 1.285 176.173 174.900 -0.021 0.000 1.171 30 G CA 0.528 45.606 45.100 -0.036 0.000 0.775 30 G HN 0.556 nan 8.290 nan 0.000 0.543 31 I N -0.228 120.317 120.570 -0.041 0.000 2.628 31 I HA 0.026 4.198 4.170 0.002 0.000 0.255 31 I C 1.899 178.058 176.117 0.071 0.000 1.119 31 I CA 0.430 61.761 61.300 0.051 0.000 1.448 31 I CB 0.108 38.105 38.000 -0.004 0.000 1.133 31 I HN 0.030 nan 8.210 nan 0.000 0.438 32 D N 0.748 121.172 120.400 0.039 0.000 2.228 32 D HA -0.268 4.373 4.640 0.002 0.000 0.203 32 D C 1.769 178.097 176.300 0.047 0.000 0.988 32 D CA 1.281 55.305 54.000 0.039 0.000 0.864 32 D CB 0.022 40.841 40.800 0.032 0.000 0.928 32 D HN 0.348 nan 8.370 nan 0.000 0.469 33 E N 0.487 120.720 120.200 0.055 0.000 2.216 33 E HA -0.090 4.261 4.350 0.002 0.000 0.192 33 E C 1.857 178.492 176.600 0.059 0.000 0.988 33 E CA 0.252 56.685 56.400 0.056 0.000 0.834 33 E CB -0.198 29.537 29.700 0.058 0.000 0.772 33 E HN 0.131 nan 8.360 nan 0.000 0.479 34 L N 0.335 121.609 121.223 0.085 0.000 2.049 34 L HA 0.241 4.582 4.340 0.002 0.000 0.203 34 L C 2.184 179.083 176.870 0.048 0.000 1.074 34 L CA 1.900 56.791 54.840 0.085 0.000 0.749 34 L CB -1.167 40.994 42.059 0.169 0.000 0.907 34 L HN 0.155 nan 8.230 nan 0.000 0.439 35 A N -0.652 122.198 122.820 0.051 0.000 2.139 35 A HA -0.289 4.032 4.320 0.002 0.000 0.221 35 A C 2.396 179.991 177.584 0.019 0.000 1.159 35 A CA 2.065 54.117 52.037 0.025 0.000 0.662 35 A CB -0.648 18.368 19.000 0.027 0.000 0.796 35 A HN 0.542 nan 8.150 nan 0.000 0.463 36 K N 0.136 120.551 120.400 0.025 0.000 2.044 36 K HA -0.067 4.255 4.320 0.002 0.000 0.204 36 K C 1.658 178.266 176.600 0.013 0.000 1.049 36 K CA 1.376 57.675 56.287 0.020 0.000 0.945 36 K CB -0.335 32.180 32.500 0.026 0.000 0.724 36 K HN 0.509 nan 8.250 nan 0.000 0.440 37 I N -0.691 119.887 120.570 0.012 0.000 3.241 37 I HA -0.060 4.111 4.170 0.002 0.000 0.280 37 I C 1.354 177.470 176.117 -0.003 0.000 1.320 37 I CA 0.697 61.998 61.300 0.003 0.000 1.413 37 I CB -0.576 37.422 38.000 -0.002 0.000 1.060 37 I HN 0.028 nan 8.210 nan 0.000 0.500 38 C N 1.866 121.165 119.300 -0.001 0.000 2.673 38 C HA 0.533 4.995 4.460 0.002 0.000 0.274 38 C C 2.049 177.038 174.990 -0.003 0.000 1.276 38 C CA 0.357 59.371 59.018 -0.007 0.000 1.701 38 C CB -1.670 26.061 27.740 -0.016 0.000 1.836 38 C HN 0.896 nan 8.230 nan 0.000 0.596 39 G N 0.935 109.736 108.800 0.002 0.000 2.166 39 G HA2 -0.245 3.717 3.960 0.002 0.000 0.260 39 G HA3 -0.245 3.717 3.960 0.002 0.000 0.260 39 G C 0.391 175.294 174.900 0.005 0.000 0.986 39 G CA 0.866 45.968 45.100 0.004 0.000 0.683 39 G HN 1.177 nan 8.290 nan 0.000 0.527 40 V N -2.941 116.975 119.914 0.004 0.000 2.771 40 V HA 0.550 4.671 4.120 0.002 0.000 0.355 40 V C 1.231 177.330 176.094 0.008 0.000 1.289 40 V CA 0.570 62.872 62.300 0.004 0.000 1.231 40 V CB 0.704 32.527 31.823 -0.000 0.000 1.396 40 V HN 0.347 nan 8.190 nan 0.000 0.628 41 E N 1.726 121.933 120.200 0.011 0.000 1.996 41 E HA -0.312 4.040 4.350 0.002 0.000 0.197 41 E C 1.641 178.249 176.600 0.013 0.000 1.002 41 E CA 2.032 58.440 56.400 0.014 0.000 0.840 41 E CB -0.146 29.564 29.700 0.015 0.000 0.786 41 E HN 0.627 nan 8.360 nan 0.000 0.469 42 D N 0.096 120.504 120.400 0.012 0.000 2.190 42 D HA -0.167 4.474 4.640 0.002 0.000 0.200 42 D C 1.781 178.087 176.300 0.011 0.000 0.992 42 D CA 1.417 55.424 54.000 0.011 0.000 0.854 42 D CB -0.242 40.564 40.800 0.010 0.000 0.936 42 D HN 0.295 nan 8.370 nan 0.000 0.462 43 A N 0.081 122.907 122.820 0.010 0.000 1.908 43 A HA -0.157 4.165 4.320 0.002 0.000 0.218 43 A C 2.646 180.237 177.584 0.010 0.000 1.181 43 A CA 2.011 54.053 52.037 0.010 0.000 0.627 43 A CB -0.717 18.288 19.000 0.008 0.000 0.818 43 A HN 0.227 nan 8.150 nan 0.000 0.445 44 V N -0.918 119.003 119.914 0.011 0.000 2.346 44 V HA -0.121 4.000 4.120 0.002 0.000 0.244 44 V C 2.342 178.445 176.094 0.014 0.000 1.037 44 V CA 1.835 64.142 62.300 0.013 0.000 1.029 44 V CB -0.894 30.938 31.823 0.014 0.000 0.663 44 V HN 0.474 nan 8.190 nan 0.000 0.454 45 S N -0.191 115.518 115.700 0.015 0.000 2.609 45 S HA -0.150 4.322 4.470 0.002 0.000 0.250 45 S C 1.397 176.005 174.600 0.013 0.000 0.974 45 S CA 1.020 59.229 58.200 0.015 0.000 0.962 45 S CB -0.476 62.733 63.200 0.014 0.000 0.756 45 S HN 0.732 nan 8.310 nan 0.000 0.539 46 E N -0.706 119.501 120.200 0.013 0.000 2.606 46 E HA 0.204 4.555 4.350 0.002 0.000 0.224 46 E C 1.343 177.951 176.600 0.014 0.000 0.930 46 E CA 0.003 56.410 56.400 0.012 0.000 1.125 46 E CB 0.207 29.913 29.700 0.011 0.000 1.123 46 E HN 0.539 nan 8.360 nan 0.000 0.522 47 M N 0.215 119.823 119.600 0.015 0.000 2.394 47 M HA 0.045 4.527 4.480 0.002 0.000 0.266 47 M C 1.505 177.817 176.300 0.019 0.000 1.098 47 M CA 1.011 56.321 55.300 0.016 0.000 1.149 47 M CB -0.246 32.364 32.600 0.016 0.000 1.369 47 M HN -0.143 nan 8.290 nan 0.000 0.450 48 T N 0.835 115.400 114.554 0.019 0.000 3.284 48 T HA 0.026 4.377 4.350 0.002 0.000 0.252 48 T C 1.413 176.124 174.700 0.018 0.000 1.144 48 T CA 0.473 62.585 62.100 0.021 0.000 1.021 48 T CB -0.343 68.537 68.868 0.020 0.000 0.984 48 T HN 0.374 nan 8.240 nan 0.000 0.545 49 R N 1.627 122.137 120.500 0.016 0.000 2.023 49 R HA -0.003 4.338 4.340 0.002 0.000 0.217 49 R C 2.332 178.640 176.300 0.014 0.000 1.255 49 R CA 0.645 56.753 56.100 0.014 0.000 0.981 49 R CB 0.005 30.312 30.300 0.012 0.000 0.853 49 R HN 0.174 nan 8.270 nan 0.000 0.463 50 R N 0.818 121.326 120.500 0.014 0.000 2.152 50 R HA 0.075 4.417 4.340 0.002 0.000 0.232 50 R C 1.095 177.405 176.300 0.017 0.000 1.117 50 R CA 1.236 57.344 56.100 0.014 0.000 0.981 50 R CB -0.675 29.634 30.300 0.014 0.000 0.870 50 R HN 0.217 nan 8.270 nan 0.000 0.451 51 A N 1.975 124.808 122.820 0.021 0.000 3.077 51 A HA 0.189 4.510 4.320 0.002 0.000 0.255 51 A C 0.099 177.698 177.584 0.026 0.000 1.728 51 A CA -0.361 51.692 52.037 0.028 0.000 1.383 51 A CB -0.713 18.308 19.000 0.036 0.000 1.097 51 A HN 0.290 nan 8.150 nan 0.000 0.634 52 M N 1.118 120.729 119.600 0.018 0.000 2.202 52 M HA 0.364 4.845 4.480 0.002 0.000 0.316 52 M C 1.016 177.321 176.300 0.008 0.000 1.138 52 M CA 0.136 55.443 55.300 0.012 0.000 1.151 52 M CB 0.721 33.325 32.600 0.007 0.000 1.422 52 M HN 0.551 nan 8.290 nan 0.000 0.471 53 G N 0.605 109.407 108.800 0.003 0.000 2.760 53 G HA2 0.308 4.269 3.960 0.002 0.000 0.236 53 G HA3 0.308 4.269 3.960 0.002 0.000 0.236 53 G C 0.793 175.685 174.900 -0.014 0.000 1.243 53 G CA 0.305 45.400 45.100 -0.008 0.000 0.850 53 G HN 1.267 nan 8.290 nan 0.000 0.595 54 G N -0.149 108.634 108.800 -0.028 0.000 2.396 54 G HA2 0.076 4.037 3.960 0.002 0.000 0.242 54 G HA3 0.076 4.037 3.960 0.002 0.000 0.242 54 G C 0.752 175.637 174.900 -0.026 0.000 1.069 54 G CA 1.033 46.115 45.100 -0.030 0.000 0.633 54 G HN 2.143 nan 8.290 nan 0.000 0.517 55 A N 0.484 123.297 122.820 -0.013 0.000 2.294 55 A HA 0.705 5.026 4.320 0.002 0.000 0.316 55 A C 0.329 177.919 177.584 0.010 0.000 1.359 55 A CA 0.356 52.393 52.037 -0.000 0.000 0.956 55 A CB 0.926 19.931 19.000 0.009 0.000 1.155 55 A HN 1.798 nan 8.150 nan 0.000 0.544 56 V N 2.058 121.977 119.914 0.009 0.000 2.239 56 V HA 0.397 4.519 4.120 0.002 0.000 0.267 56 V C -1.988 174.169 176.094 0.104 0.000 1.056 56 V CA -1.318 61.007 62.300 0.043 0.000 0.830 56 V CB 0.399 32.190 31.823 -0.053 0.000 1.090 56 V HN 0.580 nan 8.190 nan 0.000 0.459 57 P HA 0.028 nan 4.420 nan 0.000 0.220 57 P C 0.750 178.152 177.300 0.171 0.000 1.148 57 P CA 0.307 63.470 63.100 0.106 0.000 0.803 57 P CB -0.002 31.744 31.700 0.076 0.000 0.782 58 F N -0.110 119.840 119.950 -0.000 0.000 1.389 58 F HA -0.468 4.060 4.527 0.003 0.000 0.070 58 F C 1.957 177.759 175.800 0.005 0.000 0.145 58 F CA 1.670 59.665 58.000 -0.007 0.000 0.295 58 F CB 0.124 39.114 39.000 -0.017 0.000 0.715 58 F HN 0.045 nan 8.300 nan 0.000 0.664 59 K N 0.100 120.072 120.400 -0.713 0.000 11.208 59 K HA -0.401 3.921 4.320 0.002 0.000 0.528 59 K C 1.323 177.806 176.600 -0.196 0.000 0.393 59 K CA 2.121 58.148 56.287 -0.434 0.000 1.921 59 K CB -1.928 30.537 32.500 -0.059 0.000 0.787 59 K HN 1.275 nan 8.250 nan 0.000 1.252 60 A N 0.856 123.651 122.820 -0.041 0.000 1.978 60 A HA 0.031 4.353 4.320 0.002 0.000 0.220 60 A C 2.343 179.918 177.584 -0.015 0.000 1.170 60 A CA 3.073 55.117 52.037 0.011 0.000 0.636 60 A CB -0.638 18.384 19.000 0.035 0.000 0.810 60 A HN 0.798 nan 8.150 nan 0.000 0.448 61 A N -0.552 122.241 122.820 -0.046 0.000 1.930 61 A HA 0.042 4.363 4.320 0.002 0.000 0.217 61 A C 2.111 179.643 177.584 -0.087 0.000 1.175 61 A CA 1.608 53.626 52.037 -0.032 0.000 0.627 61 A CB -0.483 18.532 19.000 0.024 0.000 0.815 61 A HN 0.833 nan 8.150 nan 0.000 0.443 62 L N 0.223 121.309 121.223 -0.229 0.000 2.131 62 L HA -0.051 4.291 4.340 0.002 0.000 0.206 62 L C 2.568 179.377 176.870 -0.101 0.000 1.087 62 L CA 2.744 57.434 54.840 -0.251 0.000 0.767 62 L CB -0.901 40.831 42.059 -0.545 0.000 0.917 62 L HN 0.494 nan 8.230 nan 0.000 0.441 63 T N -3.005 111.540 114.554 -0.015 0.000 2.821 63 T HA -0.221 4.130 4.350 0.002 0.000 0.267 63 T C 1.763 176.525 174.700 0.104 0.000 1.046 63 T CA 1.400 63.601 62.100 0.169 0.000 1.139 63 T CB -0.500 68.511 68.868 0.239 0.000 0.871 63 T HN 0.586 nan 8.240 nan 0.000 0.454 64 E N 0.972 121.202 120.200 0.050 0.000 2.028 64 E HA -0.135 4.216 4.350 0.002 0.000 0.191 64 E C 2.593 179.207 176.600 0.023 0.000 0.988 64 E CA 0.715 57.139 56.400 0.040 0.000 0.799 64 E CB -0.056 29.660 29.700 0.027 0.000 0.755 64 E HN 0.380 nan 8.360 nan 0.000 0.447 65 R N 0.077 120.582 120.500 0.008 0.000 2.193 65 R HA -0.089 4.253 4.340 0.002 0.000 0.229 65 R C 2.313 178.606 176.300 -0.012 0.000 1.110 65 R CA 0.767 56.868 56.100 0.001 0.000 0.988 65 R CB -0.177 30.122 30.300 -0.001 0.000 0.871 65 R HN 0.369 nan 8.270 nan 0.000 0.458 66 L N -0.471 120.741 121.223 -0.018 0.000 2.408 66 L HA 0.104 4.445 4.340 0.002 0.000 0.215 66 L C 2.273 179.010 176.870 -0.221 0.000 1.081 66 L CA 0.230 54.995 54.840 -0.124 0.000 0.840 66 L CB -0.171 41.839 42.059 -0.081 0.000 1.002 66 L HN 0.099 nan 8.230 nan 0.000 0.468 67 A N 0.031 122.833 122.820 -0.029 0.000 1.972 67 A HA -0.217 4.104 4.320 0.002 0.000 0.219 67 A C 2.147 179.731 177.584 -0.000 0.000 1.169 67 A CA 1.450 53.518 52.037 0.052 0.000 0.635 67 A CB -0.442 18.618 19.000 0.099 0.000 0.810 67 A HN 0.449 nan 8.150 nan 0.000 0.446 68 L N -0.938 120.273 121.223 -0.021 0.000 2.209 68 L HA 0.064 4.405 4.340 0.002 0.000 0.207 68 L C 2.128 178.971 176.870 -0.045 0.000 1.094 68 L CA 0.848 55.679 54.840 -0.015 0.000 0.790 68 L CB -0.125 41.933 42.059 -0.003 0.000 0.932 68 L HN 0.392 nan 8.230 nan 0.000 0.447 69 I N -0.682 119.833 120.570 -0.093 0.000 2.333 69 I HA -0.158 4.013 4.170 0.002 0.000 0.246 69 I C 0.396 176.425 176.117 -0.147 0.000 1.106 69 I CA 0.191 61.429 61.300 -0.104 0.000 1.411 69 I CB -0.161 37.775 38.000 -0.107 0.000 1.082 69 I HN 0.267 nan 8.210 nan 0.000 0.420 70 Q N 1.552 121.170 119.800 -0.303 0.000 2.420 70 Q HA -0.155 4.187 4.340 0.002 0.000 0.367 70 Q C -2.231 173.682 176.000 -0.146 0.000 1.369 70 Q CA 0.062 55.680 55.803 -0.307 0.000 1.080 70 Q CB -1.488 27.245 28.738 -0.009 0.000 1.223 70 Q HN 0.350 nan 8.270 nan 0.000 0.315 71 P HA 0.209 nan 4.420 nan 0.000 0.281 71 P C -0.423 176.988 177.300 0.184 0.000 1.249 71 P CA -0.250 62.836 63.100 -0.024 0.000 0.810 71 P CB 1.366 33.014 31.700 -0.087 0.000 1.008 72 S N 1.179 116.929 115.700 0.084 0.000 2.537 72 S HA 0.339 4.810 4.470 0.002 0.000 0.301 72 S C 1.196 175.547 174.600 -0.416 0.000 1.092 72 S CA -0.873 57.337 58.200 0.016 0.000 1.048 72 S CB 1.913 65.102 63.200 -0.019 0.000 1.053 72 S HN 0.407 nan 8.310 nan 0.000 0.501 73 R N 1.279 121.132 120.500 -1.077 0.000 2.154 73 R HA -0.188 4.153 4.340 0.002 0.000 0.248 73 R C 1.204 177.141 176.300 -0.606 0.000 1.155 73 R CA 2.265 57.468 56.100 -1.494 0.000 0.979 73 R CB -0.705 28.884 30.300 -1.186 0.000 0.869 73 R HN 0.928 nan 8.270 nan 0.000 0.452 74 E N -0.347 119.635 120.200 -0.363 0.000 2.076 74 E HA -0.136 4.215 4.350 0.002 0.000 0.190 74 E C 2.180 178.682 176.600 -0.163 0.000 0.979 74 E CA 0.748 57.019 56.400 -0.216 0.000 0.807 74 E CB -0.124 29.487 29.700 -0.148 0.000 0.761 74 E HN 0.399 nan 8.360 nan 0.000 0.454 75 Q N 0.610 120.325 119.800 -0.141 0.000 2.020 75 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 75 Q C 2.551 178.497 176.000 -0.091 0.000 0.982 75 Q CA 2.075 57.825 55.803 -0.089 0.000 0.838 75 Q CB -0.127 28.577 28.738 -0.056 0.000 0.899 75 Q HN 0.343 nan 8.270 nan 0.000 0.423 76 V N -1.210 118.637 119.914 -0.112 0.000 2.490 76 V HA -0.292 3.829 4.120 0.002 0.000 0.250 76 V C 2.043 178.078 176.094 -0.099 0.000 1.061 76 V CA 2.267 64.521 62.300 -0.076 0.000 1.064 76 V CB -0.719 31.084 31.823 -0.034 0.000 0.670 76 V HN 0.426 nan 8.190 nan 0.000 0.461 77 Q N 0.250 119.960 119.800 -0.149 0.000 2.096 77 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 77 Q C 2.467 178.404 176.000 -0.105 0.000 0.982 77 Q CA 2.232 57.955 55.803 -0.133 0.000 0.850 77 Q CB -0.170 28.474 28.738 -0.158 0.000 0.901 77 Q HN 0.655 nan 8.270 nan 0.000 0.422 78 R N -0.034 120.409 120.500 -0.094 0.000 2.189 78 R HA -0.067 4.274 4.340 0.002 0.000 0.218 78 R C 2.342 178.602 176.300 -0.068 0.000 1.074 78 R CA 0.911 56.968 56.100 -0.073 0.000 0.991 78 R CB -0.220 30.044 30.300 -0.060 0.000 0.883 78 R HN 0.383 nan 8.270 nan 0.000 0.457 79 L N 0.681 121.863 121.223 -0.068 0.000 2.068 79 L HA -0.059 4.282 4.340 0.002 0.000 0.204 79 L C 2.071 178.880 176.870 -0.102 0.000 1.076 79 L CA 1.241 56.045 54.840 -0.061 0.000 0.753 79 L CB -0.066 41.972 42.059 -0.035 0.000 0.910 79 L HN 0.063 nan 8.230 nan 0.000 0.439 80 I N 0.471 120.963 120.570 -0.130 0.000 2.361 80 I HA -0.252 3.920 4.170 0.002 0.000 0.251 80 I C 2.516 178.484 176.117 -0.248 0.000 1.133 80 I CA 1.087 62.245 61.300 -0.236 0.000 1.413 80 I CB -0.523 37.351 38.000 -0.209 0.000 1.073 80 I HN 0.337 nan 8.210 nan 0.000 0.424 81 A N -0.315 122.418 122.820 -0.145 0.000 2.206 81 A HA -0.139 4.182 4.320 0.002 0.000 0.211 81 A C 2.160 179.697 177.584 -0.078 0.000 1.158 81 A CA 1.017 52.993 52.037 -0.101 0.000 0.761 81 A CB -0.422 18.534 19.000 -0.073 0.000 0.801 81 A HN 0.512 nan 8.150 nan 0.000 0.473 82 E N -0.524 119.625 120.200 -0.086 0.000 2.489 82 E HA 0.034 4.385 4.350 0.002 0.000 0.204 82 E C -0.116 176.440 176.600 -0.073 0.000 1.006 82 E CA -0.038 56.328 56.400 -0.056 0.000 0.936 82 E CB -0.068 29.608 29.700 -0.040 0.000 1.002 82 E HN 0.564 nan 8.360 nan 0.000 0.488 83 Q N -0.619 119.104 119.800 -0.128 0.000 2.411 83 Q HA -0.189 4.153 4.340 0.002 0.000 0.305 83 Q C -1.843 174.048 176.000 -0.183 0.000 1.273 83 Q CA 0.303 56.016 55.803 -0.150 0.000 0.895 83 Q CB -1.192 27.517 28.738 -0.047 0.000 1.198 83 Q HN 0.388 nan 8.270 nan 0.000 0.470 84 P HA -0.153 nan 4.420 nan 0.000 0.218 84 P C -1.872 175.274 177.300 -0.257 0.000 1.152 84 P CA 1.248 64.273 63.100 -0.124 0.000 0.857 84 P CB -0.603 31.083 31.700 -0.024 0.000 0.787 85 P HA 0.038 nan 4.420 nan 0.000 0.271 85 P C -0.803 176.336 177.300 -0.268 0.000 1.220 85 P CA 0.719 63.754 63.100 -0.108 0.000 0.768 85 P CB 0.101 31.804 31.700 0.006 0.000 0.848 86 H N 2.652 121.764 119.070 0.069 0.000 2.708 86 H HA 0.228 4.786 4.556 0.002 0.000 0.320 86 H C 0.046 175.411 175.328 0.063 0.000 0.991 86 H CA -0.981 55.104 56.048 0.061 0.000 1.243 86 H CB 0.550 30.344 29.762 0.054 0.000 1.446 86 H HN 0.219 nan 8.280 nan 0.000 0.502 87 L N 0.875 122.176 121.223 0.129 0.000 2.483 87 L HA 0.261 4.603 4.340 0.002 0.000 0.276 87 L C 0.315 177.256 176.870 0.118 0.000 1.213 87 L CA -0.196 54.699 54.840 0.092 0.000 0.843 87 L CB -0.247 41.826 42.059 0.024 0.000 1.107 87 L HN 0.483 nan 8.230 nan 0.000 0.487 88 T N 3.628 118.261 114.554 0.133 0.000 2.940 88 T HA 0.087 4.439 4.350 0.002 0.000 0.309 88 T C -1.202 173.585 174.700 0.146 0.000 1.056 88 T CA -0.380 61.831 62.100 0.185 0.000 1.137 88 T CB 0.651 69.691 68.868 0.285 0.000 0.976 88 T HN 0.569 nan 8.240 nan 0.000 0.547 89 P HA -0.148 nan 4.420 nan 0.000 0.214 89 P C 1.099 178.449 177.300 0.084 0.000 1.164 89 P CA 1.150 64.316 63.100 0.110 0.000 0.942 89 P CB -0.105 31.667 31.700 0.121 0.000 0.791 90 G N -1.785 107.095 108.800 0.133 0.000 3.401 90 G HA2 0.195 4.156 3.960 0.002 0.000 0.251 90 G HA3 0.195 4.156 3.960 0.002 0.000 0.251 90 G C 0.545 175.365 174.900 -0.134 0.000 0.960 90 G CA 0.031 45.161 45.100 0.049 0.000 1.900 90 G HN 0.200 nan 8.290 nan 0.000 0.645 91 I N -0.587 119.891 120.570 -0.154 0.000 4.399 91 I HA 0.198 4.369 4.170 0.002 0.000 0.301 91 I C 2.328 178.300 176.117 -0.243 0.000 1.198 91 I CA 0.007 61.121 61.300 -0.310 0.000 1.315 91 I CB 0.204 38.036 38.000 -0.281 0.000 1.452 91 I HN 0.236 nan 8.210 nan 0.000 0.457 92 R N 0.630 121.042 120.500 -0.146 0.000 2.341 92 R HA 0.012 4.353 4.340 0.002 0.000 0.213 92 R C 0.911 177.140 176.300 -0.119 0.000 1.082 92 R CA 1.770 57.795 56.100 -0.124 0.000 1.017 92 R CB -0.396 29.860 30.300 -0.075 0.000 0.860 92 R HN 0.423 nan 8.270 nan 0.000 0.473 93 E N 0.127 120.252 120.200 -0.125 0.000 2.399 93 E HA 0.095 4.446 4.350 0.002 0.000 0.206 93 E C 1.595 178.120 176.600 -0.124 0.000 0.812 93 E CA -0.069 56.269 56.400 -0.103 0.000 1.138 93 E CB 0.100 29.762 29.700 -0.064 0.000 1.140 93 E HN 0.188 nan 8.360 nan 0.000 0.536 94 L N 1.125 122.251 121.223 -0.162 0.000 2.240 94 L HA 0.003 4.345 4.340 0.002 0.000 0.211 94 L C 1.864 178.597 176.870 -0.227 0.000 1.106 94 L CA 0.516 55.264 54.840 -0.154 0.000 0.793 94 L CB 0.234 42.185 42.059 -0.179 0.000 0.927 94 L HN -0.001 nan 8.230 nan 0.000 0.446 95 V N 0.027 119.750 119.914 -0.318 0.000 2.427 95 V HA -0.240 3.881 4.120 0.002 0.000 0.248 95 V C 2.713 178.661 176.094 -0.244 0.000 1.051 95 V CA 1.853 63.938 62.300 -0.359 0.000 1.048 95 V CB -0.491 31.100 31.823 -0.386 0.000 0.666 95 V HN 0.723 nan 8.190 nan 0.000 0.456 96 S N 0.186 115.768 115.700 -0.195 0.000 2.428 96 S HA -0.181 4.290 4.470 0.002 0.000 0.230 96 S C 1.977 176.481 174.600 -0.161 0.000 1.014 96 S CA 0.852 58.958 58.200 -0.157 0.000 0.957 96 S CB -0.525 62.599 63.200 -0.127 0.000 0.784 96 S HN 0.542 nan 8.310 nan 0.000 0.499 97 R N 0.107 120.505 120.500 -0.170 0.000 2.357 97 R HA 0.170 4.512 4.340 0.002 0.000 0.202 97 R C 0.533 176.664 176.300 -0.281 0.000 1.047 97 R CA 0.502 56.489 56.100 -0.189 0.000 1.034 97 R CB -0.162 30.058 30.300 -0.134 0.000 0.875 97 R HN 0.400 nan 8.270 nan 0.000 0.473 98 L N -1.733 119.335 121.223 -0.258 0.000 2.854 98 L HA 0.122 4.463 4.340 0.002 0.000 0.249 98 L C 1.853 178.623 176.870 -0.168 0.000 1.091 98 L CA 0.312 54.997 54.840 -0.258 0.000 0.935 98 L CB 0.125 42.048 42.059 -0.226 0.000 1.367 98 L HN -0.055 nan 8.230 nan 0.000 0.524 99 Q N 0.073 119.781 119.800 -0.153 0.000 2.083 99 Q HA -0.211 4.130 4.340 0.002 0.000 0.198 99 Q C 1.776 177.715 176.000 -0.103 0.000 0.969 99 Q CA 1.591 57.325 55.803 -0.115 0.000 0.838 99 Q CB -0.053 28.613 28.738 -0.120 0.000 0.900 99 Q HN 0.490 nan 8.270 nan 0.000 0.436 100 E N 1.056 121.179 120.200 -0.127 0.000 2.085 100 E HA -0.181 4.170 4.350 0.002 0.000 0.194 100 E C 1.090 177.612 176.600 -0.130 0.000 0.994 100 E CA 0.700 57.029 56.400 -0.119 0.000 0.801 100 E CB 0.243 29.863 29.700 -0.132 0.000 0.743 100 E HN 0.080 nan 8.360 nan 0.000 0.453 101 R N 1.296 121.679 120.500 -0.194 0.000 2.535 101 R HA 0.027 4.368 4.340 0.002 0.000 0.233 101 R C -0.025 176.258 176.300 -0.029 0.000 1.202 101 R CA 0.145 56.103 56.100 -0.236 0.000 1.205 101 R CB -0.946 28.986 30.300 -0.614 0.000 1.153 101 R HN 0.311 nan 8.270 nan 0.000 0.512 102 N N -0.779 117.909 118.700 -0.020 0.000 2.681 102 N HA -0.163 4.579 4.740 0.002 0.000 0.250 102 N C -0.396 175.156 175.510 0.071 0.000 1.133 102 N CA 0.878 53.948 53.050 0.033 0.000 0.732 102 N CB -1.715 36.809 38.487 0.062 0.000 1.107 102 N HN 0.044 nan 8.380 nan 0.000 0.559 103 V N 1.159 121.099 119.914 0.043 0.000 2.461 103 V HA 0.092 4.214 4.120 0.002 0.000 0.275 103 V C 0.965 177.065 176.094 0.010 0.000 1.047 103 V CA -0.335 62.005 62.300 0.067 0.000 0.955 103 V CB 1.786 33.635 31.823 0.043 0.000 0.988 103 V HN 0.095 nan 8.190 nan 0.000 0.471 104 Q N 3.099 122.929 119.800 0.050 0.000 2.344 104 Q HA 0.303 4.644 4.340 0.002 0.000 0.253 104 Q C -0.366 175.410 176.000 -0.373 0.000 1.050 104 Q CA -0.082 55.648 55.803 -0.120 0.000 0.912 104 Q CB 1.778 30.567 28.738 0.084 0.000 1.258 104 Q HN 0.662 nan 8.270 nan 0.000 0.443 105 V N 4.585 124.228 119.914 -0.450 0.000 2.644 105 V HA 0.534 4.655 4.120 0.002 0.000 0.295 105 V C -1.179 174.526 176.094 -0.648 0.000 1.053 105 V CA -0.214 61.893 62.300 -0.322 0.000 0.987 105 V CB 0.611 32.349 31.823 -0.143 0.000 1.006 105 V HN 0.553 nan 8.190 nan 0.000 0.472 106 F N 5.254 125.247 119.950 0.073 0.000 2.561 106 F HA 0.569 5.098 4.527 0.003 0.000 0.313 106 F C -0.225 175.639 175.800 0.107 0.000 1.126 106 F CA -0.653 57.389 58.000 0.070 0.000 0.918 106 F CB 1.809 40.798 39.000 -0.017 0.000 1.199 106 F HN 0.272 nan 8.300 nan 0.000 0.444 107 L N 4.621 126.007 121.223 0.271 0.000 2.292 107 L HA 0.563 4.905 4.340 0.002 0.000 0.284 107 L C -0.529 176.468 176.870 0.212 0.000 1.065 107 L CA -0.415 54.552 54.840 0.212 0.000 0.806 107 L CB 1.071 43.216 42.059 0.143 0.000 1.175 107 L HN 0.516 nan 8.230 nan 0.000 0.431 108 I N 2.365 123.028 120.570 0.154 0.000 2.436 108 I HA 0.502 4.674 4.170 0.002 0.000 0.289 108 I C -0.186 175.981 176.117 0.082 0.000 1.010 108 I CA -0.112 61.249 61.300 0.103 0.000 1.098 108 I CB 2.022 40.028 38.000 0.009 0.000 1.266 108 I HN 0.555 nan 8.210 nan 0.000 0.434 109 S N 2.792 118.541 115.700 0.082 0.000 2.656 109 S HA 0.739 5.210 4.470 0.002 0.000 0.273 109 S C -0.074 174.538 174.600 0.021 0.000 1.168 109 S CA -0.164 58.060 58.200 0.039 0.000 0.817 109 S CB 1.938 65.154 63.200 0.027 0.000 1.146 109 S HN 0.805 nan 8.310 nan 0.000 0.475 110 G N -0.195 108.586 108.800 -0.032 0.000 3.969 110 G HA2 0.448 4.409 3.960 0.002 0.000 0.291 110 G HA3 0.448 4.409 3.960 0.002 0.000 0.291 110 G C 0.316 175.060 174.900 -0.259 0.000 1.016 110 G CA 0.122 45.190 45.100 -0.054 0.000 0.819 110 G HN 1.008 nan 8.290 nan 0.000 0.493 111 G N 0.716 109.311 108.800 -0.342 0.000 4.912 111 G HA2 0.510 4.471 3.960 0.002 0.000 0.307 111 G HA3 0.510 4.471 3.960 0.002 0.000 0.307 111 G C 0.001 174.462 174.900 -0.732 0.000 1.381 111 G CA -0.918 43.701 45.100 -0.801 0.000 1.057 111 G HN 0.426 nan 8.290 nan 0.000 0.593 112 F N -1.815 118.146 119.950 0.018 0.000 2.132 112 F HA -0.223 4.306 4.527 0.002 0.000 0.497 112 F C 1.400 177.233 175.800 0.055 0.000 1.263 112 F CA -0.163 57.859 58.000 0.038 0.000 1.599 112 F CB -0.134 38.894 39.000 0.048 0.000 2.555 112 F HN 0.375 nan 8.300 nan 0.000 0.725 113 R N 1.240 121.883 120.500 0.238 0.000 2.235 113 R HA -0.068 4.274 4.340 0.002 0.000 0.213 113 R C 1.549 177.942 176.300 0.155 0.000 1.059 113 R CA 1.521 57.714 56.100 0.155 0.000 0.997 113 R CB -0.018 30.348 30.300 0.109 0.000 0.884 113 R HN 0.663 nan 8.270 nan 0.000 0.462 114 S N 0.570 116.385 115.700 0.192 0.000 2.442 114 S HA -0.080 4.391 4.470 0.002 0.000 0.236 114 S C 1.713 176.391 174.600 0.130 0.000 1.007 114 S CA 1.066 59.358 58.200 0.153 0.000 0.965 114 S CB -0.057 63.245 63.200 0.170 0.000 0.773 114 S HN 0.359 nan 8.310 nan 0.000 0.504 115 I N 1.095 121.759 120.570 0.157 0.000 2.685 115 I HA -0.028 4.143 4.170 0.002 0.000 0.251 115 I C 2.390 178.596 176.117 0.148 0.000 1.102 115 I CA 0.528 61.908 61.300 0.132 0.000 1.442 115 I CB -0.694 37.389 38.000 0.138 0.000 1.194 115 I HN 0.201 nan 8.210 nan 0.000 0.448 116 V N -1.048 118.942 119.914 0.127 0.000 2.594 116 V HA -0.186 3.936 4.120 0.002 0.000 0.253 116 V C 2.337 178.491 176.094 0.099 0.000 1.069 116 V CA 1.686 64.050 62.300 0.106 0.000 1.082 116 V CB -0.747 31.133 31.823 0.095 0.000 0.680 116 V HN 0.317 nan 8.190 nan 0.000 0.469 117 E N 0.708 120.973 120.200 0.108 0.000 2.077 117 E HA -0.224 4.128 4.350 0.002 0.000 0.193 117 E C 2.265 178.920 176.600 0.092 0.000 0.989 117 E CA 1.806 58.258 56.400 0.087 0.000 0.800 117 E CB -0.646 29.105 29.700 0.085 0.000 0.746 117 E HN 0.921 nan 8.360 nan 0.000 0.452 118 H N -0.002 119.079 119.070 0.019 0.000 2.428 118 H HA -0.002 4.556 4.556 0.002 0.000 0.296 118 H C 1.934 177.259 175.328 -0.004 0.000 1.062 118 H CA 1.325 57.375 56.048 0.004 0.000 1.350 118 H CB 0.136 29.900 29.762 0.004 0.000 1.403 118 H HN -0.028 nan 8.280 nan 0.000 0.533 119 V N 1.589 121.527 119.914 0.040 0.000 2.343 119 V HA -0.251 3.870 4.120 0.002 0.000 0.247 119 V C 3.108 179.144 176.094 -0.097 0.000 1.051 119 V CA 1.626 63.903 62.300 -0.038 0.000 1.036 119 V CB -1.190 30.659 31.823 0.044 0.000 0.654 119 V HN 0.605 nan 8.190 nan 0.000 0.451 120 A N -0.161 122.629 122.820 -0.049 0.000 1.841 120 A HA -0.184 4.137 4.320 0.002 0.000 0.214 120 A C 2.446 179.974 177.584 -0.093 0.000 1.195 120 A CA 2.078 54.080 52.037 -0.059 0.000 0.611 120 A CB -0.873 18.118 19.000 -0.015 0.000 0.835 120 A HN 0.506 nan 8.150 nan 0.000 0.443 121 S N -0.533 115.114 115.700 -0.088 0.000 2.440 121 S HA -0.138 4.333 4.470 0.002 0.000 0.238 121 S C 1.661 176.170 174.600 -0.152 0.000 1.010 121 S CA 1.680 59.822 58.200 -0.096 0.000 0.972 121 S CB -0.153 63.010 63.200 -0.062 0.000 0.774 121 S HN 0.606 nan 8.310 nan 0.000 0.501 122 K N 0.216 120.475 120.400 -0.235 0.000 2.397 122 K HA 0.354 4.675 4.320 0.002 0.000 0.202 122 K C 0.755 177.251 176.600 -0.172 0.000 1.022 122 K CA 0.035 56.172 56.287 -0.250 0.000 1.141 122 K CB 0.224 32.456 32.500 -0.446 0.000 0.857 122 K HN 0.265 nan 8.250 nan 0.000 0.514 123 L N -0.427 120.708 121.223 -0.147 0.000 3.217 123 L HA 0.211 4.552 4.340 0.002 0.000 0.288 123 L C -0.549 176.244 176.870 -0.129 0.000 1.202 123 L CA 0.136 54.893 54.840 -0.139 0.000 1.027 123 L CB 0.256 42.225 42.059 -0.150 0.000 1.427 123 L HN 0.271 nan 8.230 nan 0.000 0.600 124 N N 0.414 119.048 118.700 -0.110 0.000 2.776 124 N HA -0.182 4.559 4.740 0.002 0.000 0.250 124 N C -0.124 175.328 175.510 -0.097 0.000 1.112 124 N CA 0.298 53.292 53.050 -0.093 0.000 0.733 124 N CB -0.792 37.640 38.487 -0.091 0.000 1.097 124 N HN 0.235 nan 8.380 nan 0.000 0.558 125 I N 1.802 122.312 120.570 -0.101 0.000 2.342 125 I HA 0.251 4.422 4.170 0.002 0.000 0.291 125 I C -1.637 174.441 176.117 -0.065 0.000 1.010 125 I CA -1.911 59.327 61.300 -0.103 0.000 1.308 125 I CB 0.860 38.794 38.000 -0.111 0.000 1.400 125 I HN -0.126 nan 8.210 nan 0.000 0.488 126 P HA -0.102 nan 4.420 nan 0.000 0.267 126 P C 0.185 177.490 177.300 0.009 0.000 1.195 126 P CA 0.050 63.139 63.100 -0.018 0.000 0.773 126 P CB 0.812 32.508 31.700 -0.008 0.000 0.837 127 A N 2.431 125.264 122.820 0.022 0.000 2.119 127 A HA -0.083 4.238 4.320 0.002 0.000 0.217 127 A C 1.870 179.478 177.584 0.040 0.000 1.153 127 A CA 1.737 53.791 52.037 0.029 0.000 0.692 127 A CB -1.435 17.579 19.000 0.022 0.000 0.799 127 A HN 0.669 nan 8.150 nan 0.000 0.458 128 T N -2.803 111.792 114.554 0.069 0.000 3.088 128 T HA 0.022 4.374 4.350 0.002 0.000 0.259 128 T C 0.712 175.532 174.700 0.199 0.000 1.122 128 T CA 0.923 63.083 62.100 0.101 0.000 1.095 128 T CB -0.590 68.375 68.868 0.162 0.000 0.930 128 T HN 0.562 nan 8.240 nan 0.000 0.508 129 N N 1.371 120.197 118.700 0.210 0.000 2.546 129 N HA 0.385 5.126 4.740 0.002 0.000 0.286 129 N C -1.265 174.473 175.510 0.380 0.000 1.259 129 N CA -0.362 52.923 53.050 0.393 0.000 0.939 129 N CB 0.934 39.426 38.487 0.009 0.000 1.243 129 N HN 0.214 nan 8.380 nan 0.000 0.511 130 V N 0.931 121.025 119.914 0.300 0.000 2.524 130 V HA 0.438 4.559 4.120 0.002 0.000 0.297 130 V C -0.798 175.425 176.094 0.216 0.000 1.035 130 V CA -0.802 61.657 62.300 0.264 0.000 0.867 130 V CB 0.718 32.614 31.823 0.122 0.000 1.004 130 V HN 0.125 nan 8.190 nan 0.000 0.426 131 F N 2.907 122.896 119.950 0.064 0.000 2.458 131 F HA 0.924 5.453 4.527 0.003 0.000 0.336 131 F C 0.488 176.308 175.800 0.033 0.000 1.114 131 F CA -0.412 57.608 58.000 0.034 0.000 0.987 131 F CB 2.216 41.219 39.000 0.005 0.000 1.130 131 F HN 0.764 nan 8.300 nan 0.000 0.458 132 A N 2.851 125.772 122.820 0.168 0.000 2.511 132 A HA 0.423 4.745 4.320 0.002 0.000 0.293 132 A C -1.662 175.980 177.584 0.097 0.000 1.098 132 A CA -1.075 51.030 52.037 0.113 0.000 0.643 132 A CB 0.919 19.977 19.000 0.097 0.000 1.302 132 A HN 0.747 nan 8.150 nan 0.000 0.446 133 N N -0.196 118.558 118.700 0.091 0.000 2.525 133 N HA 0.474 5.215 4.740 0.002 0.000 0.271 133 N C -0.444 175.185 175.510 0.199 0.000 1.194 133 N CA -0.097 53.028 53.050 0.125 0.000 0.964 133 N CB 0.536 39.080 38.487 0.096 0.000 1.126 133 N HN 0.460 nan 8.380 nan 0.000 0.452 134 R N 1.864 122.473 120.500 0.181 0.000 2.437 134 R HA 0.364 4.705 4.340 0.002 0.000 0.310 134 R C -1.078 175.285 176.300 0.106 0.000 0.955 134 R CA -0.867 55.314 56.100 0.136 0.000 0.851 134 R CB 0.877 31.222 30.300 0.076 0.000 1.161 134 R HN 0.324 nan 8.270 nan 0.000 0.446 135 L N 1.413 122.626 121.223 -0.018 0.000 2.399 135 L HA 0.510 4.851 4.340 0.002 0.000 0.265 135 L C 0.204 176.776 176.870 -0.496 0.000 1.089 135 L CA -0.397 54.297 54.840 -0.243 0.000 0.802 135 L CB 0.259 42.049 42.059 -0.449 0.000 1.180 135 L HN 0.326 nan 8.230 nan 0.000 0.454 136 K N 0.880 120.868 120.400 -0.686 0.000 2.259 136 K HA 0.751 5.072 4.320 0.002 0.000 0.249 136 K C -1.477 174.494 176.600 -1.047 0.000 0.942 136 K CA -0.433 55.441 56.287 -0.689 0.000 0.816 136 K CB 1.731 33.941 32.500 -0.482 0.000 1.155 136 K HN 0.260 nan 8.250 nan 0.000 0.428 137 F N 0.462 120.292 119.950 -0.200 0.000 2.603 137 F HA 0.420 4.949 4.527 0.003 0.000 0.317 137 F C -0.189 175.494 175.800 -0.195 0.000 1.066 137 F CA -0.893 56.982 58.000 -0.208 0.000 0.941 137 F CB 0.941 39.894 39.000 -0.078 0.000 1.291 137 F HN 0.390 nan 8.300 nan 0.000 0.472 138 Y N 0.074 120.485 120.300 0.185 0.000 2.458 138 Y HA 0.187 4.739 4.550 0.002 0.000 0.322 138 Y C 1.171 177.178 175.900 0.179 0.000 1.259 138 Y CA -0.782 57.402 58.100 0.139 0.000 1.302 138 Y CB 0.700 39.219 38.460 0.098 0.000 1.314 138 Y HN 0.595 nan 8.280 nan 0.000 0.509 139 F N 1.468 121.559 119.950 0.235 0.000 2.087 139 F HA -0.330 4.198 4.527 0.002 0.000 0.299 139 F C 1.784 177.646 175.800 0.104 0.000 1.100 139 F CA 2.175 60.249 58.000 0.123 0.000 1.226 139 F CB -0.540 38.503 39.000 0.072 0.000 0.983 139 F HN 0.599 nan 8.300 nan 0.000 0.479 140 N N -0.814 118.005 118.700 0.199 0.000 2.348 140 N HA -0.069 4.673 4.740 0.002 0.000 0.185 140 N C 1.354 176.889 175.510 0.041 0.000 1.019 140 N CA 0.754 53.858 53.050 0.089 0.000 0.880 140 N CB -0.314 38.249 38.487 0.126 0.000 0.965 140 N HN 0.508 nan 8.380 nan 0.000 0.437 141 G N 0.572 109.434 108.800 0.102 0.000 2.176 141 G HA2 -0.231 3.730 3.960 0.002 0.000 0.232 141 G HA3 -0.231 3.730 3.960 0.002 0.000 0.232 141 G C -0.123 174.873 174.900 0.160 0.000 0.986 141 G CA -0.285 44.844 45.100 0.048 0.000 0.643 141 G HN 0.322 nan 8.290 nan 0.000 0.522 142 E N -0.619 119.727 120.200 0.244 0.000 2.425 142 E HA 0.327 4.678 4.350 0.002 0.000 0.258 142 E C 0.195 176.960 176.600 0.275 0.000 1.151 142 E CA -0.621 55.943 56.400 0.273 0.000 0.958 142 E CB 0.516 30.419 29.700 0.338 0.000 0.968 142 E HN 0.324 nan 8.360 nan 0.000 0.451 143 Y N 0.395 120.761 120.300 0.109 0.000 2.411 143 Y HA 0.217 4.768 4.550 0.002 0.000 0.333 143 Y C 0.249 176.003 175.900 -0.244 0.000 1.186 143 Y CA 0.404 58.488 58.100 -0.027 0.000 1.381 143 Y CB 0.908 39.360 38.460 -0.014 0.000 1.273 143 Y HN 0.444 nan 8.280 nan 0.000 0.546 144 A N 3.165 125.282 122.820 -1.171 0.000 1.975 144 A HA 0.682 5.004 4.320 0.002 0.000 0.197 144 A C 0.909 177.749 177.584 -1.240 0.000 1.537 144 A CA 0.782 52.099 52.037 -1.198 0.000 0.972 144 A CB -0.301 18.018 19.000 -1.134 0.000 1.019 144 A HN 1.337 nan 8.150 nan 0.000 0.488 145 G N -1.346 106.686 108.800 -1.280 0.000 2.591 145 G HA2 0.479 4.441 3.960 0.002 0.000 0.104 145 G HA3 0.479 4.441 3.960 0.002 0.000 0.104 145 G C -0.863 173.910 174.900 -0.212 0.000 1.097 145 G CA 0.144 44.819 45.100 -0.707 0.000 1.076 145 G HN 1.455 nan 8.290 nan 0.000 0.485 146 F N -1.107 118.745 119.950 -0.164 0.000 2.770 146 F HA 0.718 5.246 4.527 0.002 0.000 0.313 146 F C -1.568 174.183 175.800 -0.081 0.000 1.154 146 F CA -1.244 56.693 58.000 -0.105 0.000 0.923 146 F CB 1.071 40.068 39.000 -0.005 0.000 1.301 146 F HN 0.439 nan 8.300 nan 0.000 0.449 147 D N 1.635 122.188 120.400 0.255 0.000 2.382 147 D HA 0.116 4.757 4.640 0.002 0.000 0.259 147 D C 0.456 176.982 176.300 0.377 0.000 1.224 147 D CA 0.464 54.559 54.000 0.158 0.000 0.894 147 D CB 0.862 41.729 40.800 0.112 0.000 1.127 147 D HN 0.631 nan 8.370 nan 0.000 0.487 148 E N 1.748 122.038 120.200 0.150 0.000 2.479 148 E HA -0.025 4.326 4.350 0.002 0.000 0.193 148 E C 1.320 178.007 176.600 0.145 0.000 1.049 148 E CA 0.307 56.850 56.400 0.238 0.000 0.870 148 E CB 0.496 30.196 29.700 0.001 0.000 0.944 148 E HN 0.619 nan 8.360 nan 0.000 0.492 149 T N -2.889 111.720 114.554 0.092 0.000 3.034 149 T HA 0.005 4.357 4.350 0.002 0.000 0.248 149 T C 1.116 175.850 174.700 0.057 0.000 1.040 149 T CA -0.289 61.844 62.100 0.055 0.000 1.107 149 T CB 0.203 69.083 68.868 0.020 0.000 0.932 149 T HN -0.167 nan 8.240 nan 0.000 0.474 150 Q N 2.915 122.758 119.800 0.073 0.000 2.394 150 Q HA 0.081 4.422 4.340 0.002 0.000 0.347 150 Q C -1.806 174.234 176.000 0.067 0.000 1.144 150 Q CA -0.721 55.119 55.803 0.061 0.000 1.050 150 Q CB 0.803 29.593 28.738 0.087 0.000 1.188 150 Q HN 0.149 nan 8.270 nan 0.000 0.406 151 P HA -0.168 nan 4.420 nan 0.000 0.214 151 P C 0.724 178.072 177.300 0.081 0.000 1.163 151 P CA 1.663 64.795 63.100 0.054 0.000 0.883 151 P CB -0.038 31.689 31.700 0.045 0.000 0.788 152 T N -1.826 112.785 114.554 0.094 0.000 3.320 152 T HA 0.008 4.360 4.350 0.002 0.000 0.262 152 T C 1.366 176.146 174.700 0.133 0.000 1.187 152 T CA 0.786 62.951 62.100 0.107 0.000 1.038 152 T CB -0.885 68.039 68.868 0.094 0.000 0.939 152 T HN -0.023 nan 8.240 nan 0.000 0.550 153 A N 1.367 124.255 122.820 0.113 0.000 1.832 153 A HA 0.089 4.410 4.320 0.002 0.000 0.214 153 A C 1.318 179.008 177.584 0.176 0.000 1.204 153 A CA 0.679 52.753 52.037 0.062 0.000 0.606 153 A CB -0.259 18.815 19.000 0.123 0.000 0.849 153 A HN 0.737 nan 8.150 nan 0.000 0.445 154 E N 0.670 121.026 120.200 0.260 0.000 2.280 154 E HA 0.352 4.703 4.350 0.002 0.000 0.261 154 E C -0.620 176.197 176.600 0.361 0.000 1.088 154 E CA -0.528 56.103 56.400 0.386 0.000 0.915 154 E CB 0.389 30.209 29.700 0.200 0.000 1.141 154 E HN 0.094 nan 8.360 nan 0.000 0.433 155 S N -0.470 115.348 115.700 0.197 0.000 2.558 155 S HA 0.325 4.796 4.470 0.002 0.000 0.288 155 S C 1.015 175.508 174.600 -0.178 0.000 1.318 155 S CA 0.793 58.821 58.200 -0.286 0.000 1.056 155 S CB 0.007 63.084 63.200 -0.204 0.000 0.853 155 S HN 0.853 nan 8.310 nan 0.000 0.505 156 G N 2.245 110.891 108.800 -0.257 0.000 2.168 156 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 156 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 156 G C 0.873 175.712 174.900 -0.102 0.000 0.997 156 G CA 0.455 45.460 45.100 -0.158 0.000 0.708 156 G HN 1.065 nan 8.290 nan 0.000 0.520 157 G N -0.021 108.729 108.800 -0.083 0.000 2.471 157 G HA2 -0.037 3.924 3.960 0.002 0.000 0.219 157 G HA3 -0.037 3.924 3.960 0.002 0.000 0.219 157 G C 1.679 176.546 174.900 -0.054 0.000 1.125 157 G CA 1.330 46.414 45.100 -0.027 0.000 0.775 157 G HN 0.519 nan 8.290 nan 0.000 0.548 158 K N 0.655 121.002 120.400 -0.088 0.000 2.160 158 K HA -0.084 4.237 4.320 0.002 0.000 0.206 158 K C 2.534 179.064 176.600 -0.116 0.000 1.047 158 K CA 1.295 57.520 56.287 -0.103 0.000 0.930 158 K CB -0.483 31.943 32.500 -0.124 0.000 0.720 158 K HN 0.332 nan 8.250 nan 0.000 0.450 159 G N 1.032 109.772 108.800 -0.101 0.000 2.441 159 G HA2 -0.151 3.810 3.960 0.002 0.000 0.212 159 G HA3 -0.151 3.810 3.960 0.002 0.000 0.212 159 G C 1.451 176.312 174.900 -0.066 0.000 1.164 159 G CA -0.012 45.034 45.100 -0.089 0.000 0.811 159 G HN 0.209 nan 8.290 nan 0.000 0.535 160 K N -0.060 120.314 120.400 -0.043 0.000 2.286 160 K HA -0.021 4.300 4.320 0.002 0.000 0.203 160 K C 2.233 178.833 176.600 0.001 0.000 1.045 160 K CA 1.008 57.292 56.287 -0.006 0.000 0.935 160 K CB -0.030 32.473 32.500 0.005 0.000 0.737 160 K HN 0.252 nan 8.250 nan 0.000 0.460 161 V N 0.067 119.939 119.914 -0.070 0.000 2.581 161 V HA 0.015 4.137 4.120 0.002 0.000 0.240 161 V C 1.617 177.585 176.094 -0.210 0.000 1.054 161 V CA 0.645 62.854 62.300 -0.151 0.000 1.076 161 V CB 0.030 31.666 31.823 -0.311 0.000 0.748 161 V HN 0.253 nan 8.190 nan 0.000 0.474 162 I N 0.413 120.854 120.570 -0.214 0.000 2.800 162 I HA -0.172 3.999 4.170 0.002 0.000 0.266 162 I C 2.135 178.175 176.117 -0.129 0.000 1.249 162 I CA 1.699 62.870 61.300 -0.215 0.000 1.458 162 I CB -0.012 37.889 38.000 -0.165 0.000 1.093 162 I HN 0.292 nan 8.210 nan 0.000 0.466 163 K N -0.173 120.187 120.400 -0.067 0.000 2.276 163 K HA -0.016 4.305 4.320 0.002 0.000 0.198 163 K C 1.683 178.279 176.600 -0.007 0.000 1.052 163 K CA 0.900 57.170 56.287 -0.029 0.000 0.984 163 K CB -0.349 32.148 32.500 -0.005 0.000 0.836 163 K HN 0.213 nan 8.250 nan 0.000 0.490 164 F N 0.284 120.162 119.950 -0.120 0.000 2.325 164 F HA 0.043 4.571 4.527 0.002 0.000 0.299 164 F C 1.354 177.075 175.800 -0.133 0.000 1.090 164 F CA 0.638 58.582 58.000 -0.093 0.000 1.392 164 F CB 0.147 39.115 39.000 -0.053 0.000 1.053 164 F HN 0.016 nan 8.300 nan 0.000 0.521 165 L N -0.004 121.197 121.223 -0.038 0.000 2.622 165 L HA -0.058 4.283 4.340 0.002 0.000 0.233 165 L C 1.782 178.650 176.870 -0.003 0.000 1.156 165 L CA 1.181 55.923 54.840 -0.163 0.000 0.866 165 L CB -0.582 41.224 42.059 -0.422 0.000 0.980 165 L HN -0.002 nan 8.230 nan 0.000 0.448 166 K N -0.628 119.724 120.400 -0.080 0.000 2.266 166 K HA 0.083 4.404 4.320 0.002 0.000 0.209 166 K C 1.696 178.070 176.600 -0.376 0.000 1.065 166 K CA 0.603 56.829 56.287 -0.102 0.000 0.946 166 K CB 0.130 32.604 32.500 -0.044 0.000 1.069 166 K HN 0.226 nan 8.250 nan 0.000 0.472 167 E N 0.552 120.545 120.200 -0.345 0.000 2.463 167 E HA -0.133 4.218 4.350 0.002 0.000 0.201 167 E C 1.179 177.474 176.600 -0.509 0.000 1.045 167 E CA 0.674 56.834 56.400 -0.399 0.000 0.872 167 E CB 0.215 29.723 29.700 -0.321 0.000 0.797 167 E HN 0.115 nan 8.360 nan 0.000 0.538 168 K N -0.543 119.574 120.400 -0.471 0.000 2.312 168 K HA 0.112 4.433 4.320 0.002 0.000 0.206 168 K C 1.421 178.080 176.600 0.099 0.000 1.121 168 K CA 0.463 56.656 56.287 -0.157 0.000 0.923 168 K CB 0.133 32.623 32.500 -0.017 0.000 1.162 168 K HN 0.068 nan 8.250 nan 0.000 0.478 169 F N 0.866 120.621 119.950 -0.324 0.000 2.656 169 F HA 0.147 4.675 4.527 0.002 0.000 0.291 169 F C -0.366 175.128 175.800 -0.511 0.000 1.122 169 F CA -0.386 57.442 58.000 -0.287 0.000 1.427 169 F CB -0.469 38.434 39.000 -0.161 0.000 1.125 169 F HN 0.164 nan 8.300 nan 0.000 0.583 170 H N -1.843 117.027 119.070 -0.334 0.000 3.946 170 H HA -0.193 4.363 4.556 0.001 0.000 0.278 170 H C -0.263 174.670 175.328 -0.658 0.000 0.686 170 H CA 0.404 56.257 56.048 -0.324 0.000 0.799 170 H CB -1.706 27.926 29.762 -0.217 0.000 1.299 170 H HN 0.155 nan 8.280 nan 0.000 0.310 171 F N 0.486 120.510 119.950 0.124 0.000 2.835 171 F HA 0.198 4.726 4.527 0.001 0.000 0.341 171 F C 1.373 177.211 175.800 0.064 0.000 0.940 171 F CA -0.053 58.007 58.000 0.100 0.000 1.125 171 F CB 0.320 39.367 39.000 0.079 0.000 0.974 171 F HN 0.412 nan 8.300 nan 0.000 0.601 172 K N 0.525 121.045 120.400 0.200 0.000 3.013 172 K HA -0.295 4.026 4.320 0.002 0.000 0.275 172 K C -0.176 176.491 176.600 0.110 0.000 1.086 172 K CA 1.284 57.644 56.287 0.121 0.000 0.814 172 K CB -0.931 31.617 32.500 0.081 0.000 1.212 172 K HN 0.141 nan 8.250 nan 0.000 0.468 173 K N 0.853 121.339 120.400 0.144 0.000 2.938 173 K HA 0.287 4.609 4.320 0.002 0.000 0.222 173 K C -1.709 174.937 176.600 0.075 0.000 1.423 173 K CA -0.093 56.246 56.287 0.087 0.000 0.796 173 K CB 0.214 32.750 32.500 0.060 0.000 1.293 173 K HN 0.276 nan 8.250 nan 0.000 0.501 174 I N 2.947 123.545 120.570 0.046 0.000 2.377 174 I HA 0.560 4.731 4.170 0.002 0.000 0.293 174 I C -1.066 175.032 176.117 -0.032 0.000 0.987 174 I CA -1.229 60.053 61.300 -0.029 0.000 1.185 174 I CB 0.680 38.617 38.000 -0.106 0.000 1.341 174 I HN 0.334 nan 8.210 nan 0.000 0.455 175 I N 7.792 128.336 120.570 -0.045 0.000 2.493 175 I HA 0.400 4.572 4.170 0.002 0.000 0.298 175 I C -0.287 175.786 176.117 -0.074 0.000 0.998 175 I CA -0.493 60.779 61.300 -0.047 0.000 1.137 175 I CB 1.747 39.708 38.000 -0.066 0.000 1.310 175 I HN 0.574 nan 8.210 nan 0.000 0.445 176 M N 7.404 126.996 119.600 -0.013 0.000 2.114 176 M HA 0.565 5.046 4.480 0.002 0.000 0.332 176 M C -1.573 174.766 176.300 0.066 0.000 1.014 176 M CA -0.126 55.171 55.300 -0.005 0.000 0.956 176 M CB 0.788 33.414 32.600 0.043 0.000 1.551 176 M HN 0.242 nan 8.290 nan 0.000 0.427 177 I N 5.183 125.651 120.570 -0.170 0.000 2.297 177 I HA 0.623 4.794 4.170 0.002 0.000 0.291 177 I C 0.623 176.815 176.117 0.126 0.000 1.033 177 I CA -0.265 60.966 61.300 -0.115 0.000 1.253 177 I CB -0.381 37.288 38.000 -0.553 0.000 1.396 177 I HN 0.861 nan 8.210 nan 0.000 0.476 178 G N 4.982 114.013 108.800 0.386 0.000 2.818 178 G HA2 0.581 4.542 3.960 0.002 0.000 0.286 178 G HA3 0.581 4.542 3.960 0.002 0.000 0.286 178 G C -0.114 174.982 174.900 0.326 0.000 1.364 178 G CA -0.353 44.937 45.100 0.317 0.000 0.938 178 G HN 0.572 nan 8.290 nan 0.000 0.490 179 D N -1.657 118.871 120.400 0.214 0.000 2.486 179 D HA 0.211 4.852 4.640 0.002 0.000 0.243 179 D C 0.814 177.204 176.300 0.149 0.000 1.146 179 D CA 0.432 54.540 54.000 0.181 0.000 0.821 179 D CB 0.933 41.823 40.800 0.150 0.000 1.201 179 D HN 0.707 nan 8.370 nan 0.000 0.525 180 G N -0.120 108.734 108.800 0.090 0.000 2.714 180 G HA2 0.504 4.465 3.960 0.002 0.000 0.292 180 G HA3 0.504 4.465 3.960 0.002 0.000 0.292 180 G C 0.618 175.501 174.900 -0.028 0.000 1.308 180 G CA -0.223 44.900 45.100 0.038 0.000 0.964 180 G HN 0.069 nan 8.290 nan 0.000 0.484 181 A N -0.651 122.147 122.820 -0.037 0.000 2.131 181 A HA 0.044 4.365 4.320 0.002 0.000 0.220 181 A C 2.122 179.621 177.584 -0.142 0.000 1.158 181 A CA 2.389 54.378 52.037 -0.079 0.000 0.665 181 A CB -0.578 18.389 19.000 -0.054 0.000 0.795 181 A HN 0.574 nan 8.150 nan 0.000 0.460 182 T N -0.496 113.972 114.554 -0.144 0.000 3.043 182 T HA -0.025 4.326 4.350 0.002 0.000 0.263 182 T C 1.134 175.708 174.700 -0.209 0.000 1.094 182 T CA 1.010 63.002 62.100 -0.180 0.000 1.127 182 T CB -0.126 68.633 68.868 -0.182 0.000 0.905 182 T HN 0.420 nan 8.240 nan 0.000 0.490 183 D N 1.002 121.266 120.400 -0.227 0.000 2.183 183 D HA 0.094 4.736 4.640 0.002 0.000 0.205 183 D C 1.877 177.790 176.300 -0.646 0.000 0.962 183 D CA 0.579 54.400 54.000 -0.298 0.000 0.849 183 D CB -0.192 40.506 40.800 -0.171 0.000 0.978 183 D HN 0.295 nan 8.370 nan 0.000 0.488 184 M N 0.541 119.663 119.600 -0.797 0.000 2.288 184 M HA -0.072 4.409 4.480 0.002 0.000 0.266 184 M C 1.433 177.451 176.300 -0.469 0.000 1.072 184 M CA 1.154 55.804 55.300 -1.084 0.000 1.132 184 M CB 0.300 32.561 32.600 -0.566 0.000 1.386 184 M HN -0.248 nan 8.290 nan 0.000 0.432 185 E N 0.388 120.408 120.200 -0.300 0.000 2.401 185 E HA -0.091 4.261 4.350 0.002 0.000 0.199 185 E C 1.445 177.947 176.600 -0.162 0.000 1.023 185 E CA 1.006 57.296 56.400 -0.184 0.000 0.859 185 E CB 0.012 29.617 29.700 -0.159 0.000 0.780 185 E HN 0.611 nan 8.360 nan 0.000 0.523 186 A N -0.258 122.440 122.820 -0.203 0.000 2.275 186 A HA -0.005 4.316 4.320 0.002 0.000 0.212 186 A C 2.254 179.771 177.584 -0.111 0.000 1.201 186 A CA -0.011 51.936 52.037 -0.149 0.000 0.843 186 A CB -0.440 18.464 19.000 -0.159 0.000 0.873 186 A HN 0.310 nan 8.150 nan 0.000 0.492 187 C N 0.051 119.280 119.300 -0.118 0.000 2.453 187 C HA 0.017 4.479 4.460 0.002 0.000 0.277 187 C C -0.160 174.842 174.990 0.020 0.000 1.262 187 C CA 1.486 60.501 59.018 -0.005 0.000 1.718 187 C CB -0.923 26.869 27.740 0.087 0.000 2.031 187 C HN 0.455 nan 8.230 nan 0.000 0.480 188 P HA -0.040 nan 4.420 nan 0.000 0.219 188 P C -1.582 175.718 177.300 0.001 0.000 1.146 188 P CA 1.994 65.100 63.100 0.009 0.000 0.808 188 P CB -0.729 30.967 31.700 -0.006 0.000 0.779 189 P HA 0.096 nan 4.420 nan 0.000 0.224 189 P C 0.543 177.834 177.300 -0.015 0.000 1.159 189 P CA 0.795 63.884 63.100 -0.019 0.000 0.824 189 P CB 0.019 31.697 31.700 -0.037 0.000 0.833 190 A N -0.759 122.052 122.820 -0.015 0.000 2.806 190 A HA 0.430 4.752 4.320 0.002 0.000 0.254 190 A C 0.377 177.978 177.584 0.028 0.000 1.437 190 A CA -0.122 51.911 52.037 -0.008 0.000 0.903 190 A CB -0.284 18.699 19.000 -0.029 0.000 1.609 190 A HN -0.130 nan 8.150 nan 0.000 0.505 191 D N -0.960 119.463 120.400 0.037 0.000 2.976 191 D HA 0.520 5.161 4.640 0.002 0.000 0.239 191 D C 0.537 176.902 176.300 0.107 0.000 1.198 191 D CA 0.778 54.815 54.000 0.062 0.000 1.171 191 D CB -0.409 40.417 40.800 0.043 0.000 1.012 191 D HN 0.685 nan 8.370 nan 0.000 0.318 192 A N 0.032 122.902 122.820 0.083 0.000 2.450 192 A HA 0.384 4.705 4.320 0.002 0.000 0.255 192 A C -0.824 176.854 177.584 0.156 0.000 1.096 192 A CA 0.042 52.146 52.037 0.112 0.000 0.778 192 A CB -0.467 18.469 19.000 -0.105 0.000 1.031 192 A HN 0.345 nan 8.150 nan 0.000 0.494 193 F N 3.580 123.612 119.950 0.137 0.000 2.482 193 F HA 0.693 5.221 4.527 0.002 0.000 0.331 193 F C -0.789 175.111 175.800 0.166 0.000 1.115 193 F CA -1.626 56.433 58.000 0.097 0.000 0.955 193 F CB 1.019 40.073 39.000 0.090 0.000 1.136 193 F HN 0.419 nan 8.300 nan 0.000 0.452 194 I N 5.691 125.874 120.570 -0.646 0.000 2.355 194 I HA 0.402 4.573 4.170 0.002 0.000 0.288 194 I C 0.467 176.128 176.117 -0.759 0.000 0.999 194 I CA -0.932 59.998 61.300 -0.615 0.000 1.163 194 I CB 1.513 39.362 38.000 -0.252 0.000 1.316 194 I HN 0.842 nan 8.210 nan 0.000 0.454 195 G N 5.633 113.970 108.800 -0.772 0.000 2.339 195 G HA2 0.419 4.380 3.960 0.002 0.000 0.287 195 G HA3 0.419 4.380 3.960 0.002 0.000 0.287 195 G C -1.081 173.547 174.900 -0.453 0.000 1.163 195 G CA -0.151 44.781 45.100 -0.279 0.000 0.872 195 G HN 0.393 nan 8.290 nan 0.000 0.464 196 F N 1.728 121.444 119.950 -0.391 0.000 2.450 196 F HA 0.686 5.214 4.527 0.002 0.000 0.328 196 F C 0.831 176.348 175.800 -0.471 0.000 1.068 196 F CA -0.537 57.137 58.000 -0.544 0.000 1.007 196 F CB 2.445 41.168 39.000 -0.461 0.000 1.251 196 F HN 0.513 nan 8.300 nan 0.000 0.492 197 G N 0.993 109.010 108.800 -1.305 0.000 5.284 197 G HA2 0.172 4.133 3.960 0.002 0.000 0.236 197 G HA3 0.172 4.133 3.960 0.002 0.000 0.236 197 G C 0.810 175.175 174.900 -0.892 0.000 0.870 197 G CA 0.162 44.831 45.100 -0.718 0.000 0.724 197 G HN 1.103 nan 8.290 nan 0.000 0.336 198 G N 0.616 108.316 108.800 -1.833 0.000 2.679 198 G HA2 -0.040 3.921 3.960 0.002 0.000 0.212 198 G HA3 -0.040 3.921 3.960 0.002 0.000 0.212 198 G C 1.202 175.961 174.900 -0.234 0.000 1.137 198 G CA 0.951 45.509 45.100 -0.904 0.000 0.787 198 G HN 0.389 nan 8.290 nan 0.000 0.534 199 N N -0.909 117.698 118.700 -0.155 0.000 2.677 199 N HA 0.093 4.834 4.740 0.002 0.000 0.242 199 N C 0.210 175.705 175.510 -0.026 0.000 1.044 199 N CA 0.903 53.955 53.050 0.002 0.000 0.934 199 N CB 1.033 39.588 38.487 0.113 0.000 1.595 199 N HN 0.243 nan 8.380 nan 0.000 0.459 200 V N -0.399 119.494 119.914 -0.035 0.000 2.760 200 V HA 0.473 4.594 4.120 0.002 0.000 0.309 200 V C 0.785 176.877 176.094 -0.003 0.000 1.077 200 V CA -0.804 61.490 62.300 -0.010 0.000 0.910 200 V CB 2.030 33.868 31.823 0.025 0.000 1.008 200 V HN -0.176 nan 8.190 nan 0.000 0.424 201 I N 1.529 122.109 120.570 0.017 0.000 2.315 201 I HA 0.301 4.472 4.170 0.002 0.000 0.233 201 I C 1.195 177.368 176.117 0.093 0.000 1.067 201 I CA 0.566 61.909 61.300 0.072 0.000 1.376 201 I CB -0.407 37.605 38.000 0.019 0.000 1.143 201 I HN 0.847 nan 8.210 nan 0.000 0.421 202 R N 1.730 122.253 120.500 0.039 0.000 2.958 202 R HA -0.150 4.191 4.340 0.002 0.000 0.277 202 R C 0.959 177.268 176.300 0.015 0.000 0.940 202 R CA 0.085 56.206 56.100 0.035 0.000 0.664 202 R CB -1.744 28.594 30.300 0.063 0.000 1.551 202 R HN 0.498 nan 8.270 nan 0.000 0.455 203 Q N 0.966 120.750 119.800 -0.028 0.000 2.197 203 Q HA -0.255 4.086 4.340 0.002 0.000 0.211 203 Q C 1.583 177.555 176.000 -0.048 0.000 0.993 203 Q CA 1.586 57.349 55.803 -0.066 0.000 0.883 203 Q CB -0.019 28.683 28.738 -0.062 0.000 0.916 203 Q HN 0.532 nan 8.270 nan 0.000 0.418 204 Q N 0.281 120.070 119.800 -0.018 0.000 2.576 204 Q HA -0.090 4.251 4.340 0.002 0.000 0.218 204 Q C 1.358 177.367 176.000 0.014 0.000 0.983 204 Q CA 0.685 56.483 55.803 -0.008 0.000 0.920 204 Q CB 0.177 28.912 28.738 -0.005 0.000 0.973 204 Q HN 0.255 nan 8.270 nan 0.000 0.528 205 V N -1.283 118.655 119.914 0.039 0.000 3.426 205 V HA 0.045 4.166 4.120 0.002 0.000 0.279 205 V C 1.738 177.900 176.094 0.114 0.000 1.544 205 V CA 0.520 62.892 62.300 0.121 0.000 1.017 205 V CB 0.352 32.298 31.823 0.206 0.000 0.821 205 V HN 0.124 nan 8.190 nan 0.000 0.432 206 K N 1.388 121.735 120.400 -0.088 0.000 2.005 206 K HA -0.083 4.239 4.320 0.002 0.000 0.206 206 K C 1.007 177.409 176.600 -0.330 0.000 1.044 206 K CA 1.826 57.805 56.287 -0.513 0.000 0.942 206 K CB -0.109 31.903 32.500 -0.814 0.000 0.727 206 K HN 0.591 nan 8.250 nan 0.000 0.439 207 D N -0.103 120.169 120.400 -0.213 0.000 2.881 207 D HA -0.003 4.639 4.640 0.002 0.000 0.240 207 D C 0.224 176.473 176.300 -0.085 0.000 1.249 207 D CA -0.096 53.816 54.000 -0.145 0.000 0.839 207 D CB 0.158 40.883 40.800 -0.126 0.000 1.042 207 D HN 0.199 nan 8.370 nan 0.000 0.475 208 N N -0.646 118.021 118.700 -0.055 0.000 1.862 208 N HA 0.053 4.794 4.740 0.002 0.000 0.235 208 N C -0.916 174.600 175.510 0.009 0.000 1.398 208 N CA 0.037 53.074 53.050 -0.023 0.000 0.779 208 N CB 1.033 39.515 38.487 -0.008 0.000 1.086 208 N HN 0.206 nan 8.380 nan 0.000 0.490 209 A N 1.842 124.691 122.820 0.048 0.000 2.317 209 A HA 0.621 4.943 4.320 0.002 0.000 0.327 209 A C -0.247 177.337 177.584 -0.001 0.000 1.178 209 A CA -0.504 51.599 52.037 0.109 0.000 0.817 209 A CB 0.983 20.176 19.000 0.322 0.000 1.189 209 A HN 0.003 nan 8.150 nan 0.000 0.489 210 K N 1.902 122.235 120.400 -0.112 0.000 2.326 210 K HA 0.177 4.499 4.320 0.002 0.000 0.275 210 K C -0.626 175.868 176.600 -0.177 0.000 1.018 210 K CA -0.015 56.052 56.287 -0.366 0.000 0.962 210 K CB 0.118 32.115 32.500 -0.838 0.000 0.953 210 K HN 0.731 nan 8.250 nan 0.000 0.475 211 W N 1.232 122.514 121.300 -0.029 0.000 3.098 211 W HA -0.238 4.423 4.660 0.001 0.000 0.452 211 W C -0.761 175.727 176.519 -0.052 0.000 1.839 211 W CA -0.129 57.184 57.345 -0.053 0.000 0.464 211 W CB -1.941 27.451 29.460 -0.113 0.000 2.860 211 W HN 0.678 nan 8.180 nan 0.000 0.426 212 Y N 5.340 125.672 120.300 0.052 0.000 2.332 212 Y HA 0.614 5.165 4.550 0.002 0.000 0.325 212 Y C -0.016 175.872 175.900 -0.019 0.000 1.054 212 Y CA -1.862 56.224 58.100 -0.024 0.000 1.119 212 Y CB 0.725 39.158 38.460 -0.044 0.000 1.168 212 Y HN 0.237 nan 8.280 nan 0.000 0.439 213 I N 2.986 123.408 120.570 -0.246 0.000 2.437 213 I HA 0.521 4.693 4.170 0.002 0.000 0.298 213 I C 0.838 176.757 176.117 -0.330 0.000 0.984 213 I CA -0.234 60.980 61.300 -0.144 0.000 1.214 213 I CB 2.145 40.112 38.000 -0.055 0.000 1.365 213 I HN 0.721 nan 8.210 nan 0.000 0.469 214 T N 0.724 115.182 114.554 -0.159 0.000 2.735 214 T HA -0.019 4.333 4.350 0.002 0.000 0.256 214 T C 0.508 174.958 174.700 -0.418 0.000 1.042 214 T CA 0.973 62.934 62.100 -0.233 0.000 1.147 214 T CB -0.249 68.573 68.868 -0.078 0.000 0.865 214 T HN 0.793 nan 8.240 nan 0.000 0.421 215 D N -1.460 118.840 120.400 -0.166 0.000 2.442 215 D HA 0.480 5.122 4.640 0.002 0.000 0.254 215 D C -0.059 176.404 176.300 0.270 0.000 1.069 215 D CA -0.975 53.024 54.000 -0.001 0.000 1.017 215 D CB 1.015 41.843 40.800 0.047 0.000 1.172 215 D HN 0.004 nan 8.370 nan 0.000 0.561 216 F N 0.014 120.184 119.950 0.368 0.000 2.500 216 F HA 0.114 4.642 4.527 0.002 0.000 0.285 216 F C 2.029 177.867 175.800 0.063 0.000 1.088 216 F CA 0.042 58.154 58.000 0.188 0.000 1.432 216 F CB -0.191 38.826 39.000 0.028 0.000 1.131 216 F HN 0.205 nan 8.300 nan 0.000 0.582 217 V N -0.316 119.756 119.914 0.263 0.000 2.720 217 V HA -0.222 3.900 4.120 0.002 0.000 0.256 217 V C 1.629 177.776 176.094 0.088 0.000 1.082 217 V CA 1.540 63.922 62.300 0.136 0.000 1.101 217 V CB -0.705 31.180 31.823 0.102 0.000 0.693 217 V HN 0.253 nan 8.190 nan 0.000 0.479 218 E N -0.650 119.604 120.200 0.089 0.000 2.320 218 E HA 0.066 4.417 4.350 0.002 0.000 0.189 218 E C 1.185 177.788 176.600 0.004 0.000 1.100 218 E CA -0.024 56.394 56.400 0.030 0.000 1.009 218 E CB 0.241 29.951 29.700 0.015 0.000 1.145 218 E HN 0.486 nan 8.360 nan 0.000 0.454 219 L N -0.791 120.441 121.223 0.015 0.000 3.048 219 L HA 0.217 4.558 4.340 0.002 0.000 0.278 219 L C 1.010 177.840 176.870 -0.067 0.000 1.057 219 L CA 0.274 55.064 54.840 -0.084 0.000 1.073 219 L CB 0.088 42.074 42.059 -0.122 0.000 1.802 219 L HN 0.243 nan 8.230 nan 0.000 0.562 220 L N -0.245 120.995 121.223 0.028 0.000 2.168 220 L HA 0.368 4.710 4.340 0.002 0.000 0.203 220 L C 1.456 178.367 176.870 0.070 0.000 1.078 220 L CA 1.179 56.073 54.840 0.090 0.000 0.780 220 L CB -0.206 41.897 42.059 0.074 0.000 0.939 220 L HN 0.335 nan 8.230 nan 0.000 0.451 221 G N -0.587 108.239 108.800 0.043 0.000 3.574 221 G HA2 0.064 4.025 3.960 0.002 0.000 0.262 221 G HA3 0.064 4.025 3.960 0.002 0.000 0.262 221 G C 0.594 175.508 174.900 0.024 0.000 1.231 221 G CA -0.031 45.088 45.100 0.031 0.000 1.608 221 G HN 0.467 nan 8.290 nan 0.000 0.628 222 E N -0.747 119.474 120.200 0.035 0.000 2.564 222 E HA 0.106 4.457 4.350 0.002 0.000 0.203 222 E C 1.216 177.852 176.600 0.059 0.000 0.867 222 E CA -0.298 56.120 56.400 0.030 0.000 1.250 222 E CB 0.267 29.971 29.700 0.006 0.000 1.215 222 E HN 0.238 nan 8.360 nan 0.000 0.566 223 L N 2.111 123.389 121.223 0.091 0.000 2.693 223 L HA 0.064 4.406 4.340 0.002 0.000 0.242 223 L C 0.851 177.758 176.870 0.062 0.000 1.157 223 L CA 1.079 55.979 54.840 0.099 0.000 0.929 223 L CB -0.226 41.925 42.059 0.153 0.000 1.103 223 L HN 0.108 nan 8.230 nan 0.000 0.430 224 E N -0.722 119.506 120.200 0.048 0.000 2.479 224 E HA 0.115 4.466 4.350 0.002 0.000 0.193 224 E C 0.561 177.176 176.600 0.026 0.000 1.049 224 E CA 0.047 56.464 56.400 0.029 0.000 0.870 224 E CB 0.782 30.496 29.700 0.024 0.000 0.944 224 E HN 0.435 nan 8.360 nan 0.000 0.492 225 E N 0.000 120.220 120.200 0.033 0.000 2.725 225 E HA 0.000 4.351 4.350 0.002 0.000 0.291 225 E CA 0.000 56.419 56.400 0.031 0.000 0.976 225 E CB 0.000 29.715 29.700 0.025 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440