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 3kb4_1_D DATA FIRST_RESID 5 DATA SEQUENCE ITQSQETAIL ESFLELVKSP YGNFASIGKL SHVLNDPDTL QKVVAVLSLT DATA SEQUENCE PQGKQAFEDR PXLGKIDLEQ LHQLPNYTLG YXYADHXIRN QLTPPPVNEN DATA SEQUENCE VNHPFXFLAA HLGETHDIWH VVTGCDTDKP GEVKLEAFYT AQLIPDRLFL DATA SEQUENCE ALLAKNLLKT AXYEVELCEQ ILDGLTQGWX XGKRAKPLFG IEWNKLWETP DATA SEQUENCE LEELQTSLNI VP 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.108 176.117 -0.015 0.000 1.063 5 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 5 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 6 T N 1.520 116.067 114.554 -0.012 0.000 2.913 6 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 6 T C 1.229 175.922 174.700 -0.011 0.000 1.029 6 T CA 0.727 62.821 62.100 -0.010 0.000 1.104 6 T CB 0.857 69.721 68.868 -0.007 0.000 0.964 6 T HN 0.739 nan 8.240 nan 0.000 0.532 7 Q N 3.009 122.803 119.800 -0.010 0.000 2.173 7 Q HA -0.095 4.245 4.340 -0.000 0.000 0.208 7 Q C 2.343 178.338 176.000 -0.009 0.000 0.989 7 Q CA 2.291 58.087 55.803 -0.011 0.000 0.872 7 Q CB -1.077 27.655 28.738 -0.009 0.000 0.909 7 Q HN 0.575 nan 8.270 nan 0.000 0.420 8 S N -0.187 115.509 115.700 -0.007 0.000 2.348 8 S HA -0.305 4.165 4.470 -0.000 0.000 0.221 8 S C 2.066 176.663 174.600 -0.005 0.000 1.033 8 S CA 1.373 59.571 58.200 -0.004 0.000 1.010 8 S CB -0.338 62.861 63.200 -0.003 0.000 0.891 8 S HN 0.527 nan 8.310 nan 0.000 0.442 9 Q N 1.050 120.846 119.800 -0.007 0.000 2.077 9 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 9 Q C 2.084 178.077 176.000 -0.012 0.000 0.989 9 Q CA 2.420 58.218 55.803 -0.008 0.000 0.853 9 Q CB -0.454 28.277 28.738 -0.012 0.000 0.907 9 Q HN 0.786 nan 8.270 nan 0.000 0.418 10 E N -1.473 118.717 120.200 -0.017 0.000 2.085 10 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 10 E C 1.615 178.205 176.600 -0.016 0.000 0.994 10 E CA 1.691 58.077 56.400 -0.023 0.000 0.801 10 E CB -0.045 29.639 29.700 -0.026 0.000 0.743 10 E HN 0.396 nan 8.360 nan 0.000 0.453 11 T N 0.224 114.773 114.554 -0.008 0.000 2.777 11 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 11 T C 1.805 176.509 174.700 0.007 0.000 1.040 11 T CA 1.145 63.245 62.100 -0.000 0.000 1.141 11 T CB -0.244 68.624 68.868 0.000 0.000 0.868 11 T HN 0.344 nan 8.240 nan 0.000 0.444 12 A N 0.963 123.786 122.820 0.005 0.000 1.933 12 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 12 A C 2.251 179.845 177.584 0.015 0.000 1.175 12 A CA 1.072 53.115 52.037 0.011 0.000 0.628 12 A CB -0.676 18.330 19.000 0.010 0.000 0.814 12 A HN 0.515 nan 8.150 nan 0.000 0.444 13 I N -0.990 119.585 120.570 0.008 0.000 2.163 13 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 13 I C 2.184 178.330 176.117 0.049 0.000 1.081 13 I CA 0.788 62.095 61.300 0.012 0.000 1.353 13 I CB -0.317 37.671 38.000 -0.021 0.000 1.054 13 I HN 0.203 nan 8.210 nan 0.000 0.407 14 L N 0.724 121.965 121.223 0.029 0.000 2.127 14 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 14 L C 2.423 179.362 176.870 0.115 0.000 1.089 14 L CA 1.700 56.580 54.840 0.067 0.000 0.757 14 L CB -1.021 41.049 42.059 0.018 0.000 0.899 14 L HN 0.290 nan 8.230 nan 0.000 0.434 15 E N -1.361 118.878 120.200 0.065 0.000 2.072 15 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 15 E C 2.187 178.813 176.600 0.043 0.000 0.985 15 E CA 1.144 57.573 56.400 0.048 0.000 0.801 15 E CB 0.171 29.887 29.700 0.025 0.000 0.750 15 E HN 0.377 nan 8.360 nan 0.000 0.452 16 S N -0.074 115.654 115.700 0.047 0.000 2.387 16 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 16 S C 1.433 176.048 174.600 0.026 0.000 1.026 16 S CA 0.594 58.805 58.200 0.019 0.000 0.972 16 S CB -0.306 62.899 63.200 0.008 0.000 0.814 16 S HN 0.352 nan 8.310 nan 0.000 0.477 17 F N 2.203 122.120 119.950 -0.055 0.000 2.095 17 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 17 F C 1.702 177.474 175.800 -0.046 0.000 1.104 17 F CA 1.111 59.077 58.000 -0.058 0.000 1.232 17 F CB -0.342 38.628 39.000 -0.050 0.000 0.987 17 F HN 0.101 nan 8.300 nan 0.000 0.475 18 L N 0.612 121.855 121.223 0.032 0.000 2.131 18 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 18 L C 2.307 179.110 176.870 -0.111 0.000 1.092 18 L CA 1.618 56.432 54.840 -0.044 0.000 0.759 18 L CB -1.253 40.835 42.059 0.048 0.000 0.903 18 L HN 0.240 nan 8.230 nan 0.000 0.435 19 E N -0.819 119.325 120.200 -0.093 0.000 2.077 19 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 19 E C 2.300 178.805 176.600 -0.158 0.000 0.989 19 E CA 0.915 57.255 56.400 -0.099 0.000 0.800 19 E CB -0.128 29.528 29.700 -0.072 0.000 0.746 19 E HN 0.419 nan 8.360 nan 0.000 0.452 20 L N 0.297 121.383 121.223 -0.227 0.000 2.093 20 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 20 L C 2.418 179.095 176.870 -0.323 0.000 1.085 20 L CA 0.547 55.215 54.840 -0.288 0.000 0.755 20 L CB -0.276 41.582 42.059 -0.334 0.000 0.904 20 L HN 0.052 nan 8.230 nan 0.000 0.435 21 V N -0.070 119.616 119.914 -0.380 0.000 2.343 21 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 21 V C 2.081 178.124 176.094 -0.087 0.000 1.051 21 V CA 1.704 63.845 62.300 -0.266 0.000 1.036 21 V CB -0.434 31.225 31.823 -0.274 0.000 0.654 21 V HN 0.409 nan 8.190 nan 0.000 0.451 22 K N -0.331 120.013 120.400 -0.094 0.000 2.458 22 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 22 K C 0.718 177.227 176.600 -0.152 0.000 1.024 22 K CA 0.010 56.246 56.287 -0.085 0.000 1.108 22 K CB 0.405 32.883 32.500 -0.037 0.000 0.846 22 K HN 0.369 nan 8.250 nan 0.000 0.518 23 S N 1.297 116.900 115.700 -0.162 0.000 2.621 23 S HA 0.445 4.915 4.470 -0.000 0.000 0.302 23 S C -2.567 171.942 174.600 -0.152 0.000 1.093 23 S CA -1.967 56.141 58.200 -0.153 0.000 1.017 23 S CB 1.118 64.228 63.200 -0.150 0.000 1.077 23 S HN -0.099 nan 8.310 nan 0.000 0.517 24 P HA 0.204 nan 4.420 nan 0.000 0.274 24 P C -0.807 176.479 177.300 -0.023 0.000 1.256 24 P CA -0.348 62.733 63.100 -0.031 0.000 0.795 24 P CB 0.200 31.884 31.700 -0.027 0.000 1.038 25 Y N -0.713 119.510 120.300 -0.127 0.000 2.511 25 Y HA 0.300 4.850 4.550 -0.000 0.000 0.347 25 Y C 2.087 177.850 175.900 -0.228 0.000 1.257 25 Y CA 1.874 59.891 58.100 -0.139 0.000 1.469 25 Y CB -0.523 37.895 38.460 -0.070 0.000 1.353 25 Y HN 0.785 nan 8.280 nan 0.000 0.617 26 G N 1.866 110.537 108.800 -0.214 0.000 2.147 26 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 26 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 26 G C 0.140 174.493 174.900 -0.912 0.000 1.005 26 G CA 0.090 44.776 45.100 -0.690 0.000 0.713 26 G HN 0.679 nan 8.290 nan 0.000 0.515 27 N N 0.626 118.999 118.700 -0.546 0.000 3.050 27 N HA 0.338 5.078 4.740 -0.000 0.000 0.289 27 N C 1.371 176.682 175.510 -0.333 0.000 1.209 27 N CA -0.755 52.081 53.050 -0.356 0.000 1.154 27 N CB -0.560 37.791 38.487 -0.227 0.000 1.444 27 N HN 0.172 nan 8.380 nan 0.000 0.529 28 F N 1.101 121.016 119.950 -0.058 0.000 2.202 28 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 28 F C 2.305 178.053 175.800 -0.086 0.000 1.082 28 F CA 1.033 58.985 58.000 -0.080 0.000 1.313 28 F CB -0.811 38.154 39.000 -0.059 0.000 1.024 28 F HN 0.471 nan 8.300 nan 0.000 0.495 29 A N -0.441 122.428 122.820 0.082 0.000 1.858 29 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 29 A C 2.436 180.006 177.584 -0.023 0.000 1.190 29 A CA 2.180 54.237 52.037 0.033 0.000 0.617 29 A CB -1.162 17.851 19.000 0.023 0.000 0.827 29 A HN 0.307 nan 8.150 nan 0.000 0.443 30 S N -0.430 115.235 115.700 -0.058 0.000 2.428 30 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 30 S C 1.738 176.271 174.600 -0.113 0.000 1.014 30 S CA 1.096 59.246 58.200 -0.083 0.000 0.957 30 S CB -0.431 62.709 63.200 -0.101 0.000 0.784 30 S HN 0.512 nan 8.310 nan 0.000 0.499 31 I N 1.450 121.946 120.570 -0.123 0.000 2.202 31 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 31 I C 2.718 178.713 176.117 -0.202 0.000 1.091 31 I CA 1.169 62.377 61.300 -0.154 0.000 1.368 31 I CB -0.827 37.097 38.000 -0.127 0.000 1.058 31 I HN 0.364 nan 8.210 nan 0.000 0.410 32 G N 0.629 109.316 108.800 -0.188 0.000 2.440 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 32 G C 1.708 176.261 174.900 -0.579 0.000 1.154 32 G CA 0.785 45.667 45.100 -0.363 0.000 0.767 32 G HN 0.279 nan 8.290 nan 0.000 0.552 33 K N -0.345 119.898 120.400 -0.262 0.000 2.032 33 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 33 K C 2.454 178.972 176.600 -0.137 0.000 1.048 33 K CA 1.435 57.650 56.287 -0.121 0.000 0.927 33 K CB -0.297 32.182 32.500 -0.036 0.000 0.712 33 K HN 0.268 nan 8.250 nan 0.000 0.441 34 L N 0.814 121.950 121.223 -0.145 0.000 2.046 34 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 34 L C 2.296 179.079 176.870 -0.145 0.000 1.077 34 L CA 1.901 56.677 54.840 -0.107 0.000 0.747 34 L CB -0.848 41.155 42.059 -0.093 0.000 0.896 34 L HN 0.133 nan 8.230 nan 0.000 0.432 35 S N -1.423 114.125 115.700 -0.252 0.000 2.368 35 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 35 S C 2.056 176.573 174.600 -0.139 0.000 1.030 35 S CA 1.221 59.270 58.200 -0.251 0.000 0.999 35 S CB -0.461 62.538 63.200 -0.335 0.000 0.844 35 S HN 0.683 nan 8.310 nan 0.000 0.459 36 H N 0.407 119.436 119.070 -0.068 0.000 2.387 36 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 36 H C 2.186 177.484 175.328 -0.051 0.000 1.099 36 H CA 1.629 57.645 56.048 -0.053 0.000 1.315 36 H CB -0.677 29.065 29.762 -0.034 0.000 1.380 36 H HN 0.342 nan 8.280 nan 0.000 0.513 37 V N 0.209 120.160 119.914 0.061 0.000 2.725 37 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 37 V C 2.663 178.749 176.094 -0.013 0.000 1.058 37 V CA 0.564 62.876 62.300 0.021 0.000 1.080 37 V CB -0.176 31.655 31.823 0.014 0.000 0.713 37 V HN 0.199 nan 8.190 nan 0.000 0.465 38 L N -0.156 121.044 121.223 -0.037 0.000 2.127 38 L HA 0.074 4.414 4.340 -0.000 0.000 0.203 38 L C 0.792 177.625 176.870 -0.060 0.000 1.080 38 L CA 1.114 55.923 54.840 -0.053 0.000 0.768 38 L CB -0.050 41.967 42.059 -0.070 0.000 0.924 38 L HN 0.385 nan 8.230 nan 0.000 0.444 39 N N 1.361 120.016 118.700 -0.075 0.000 2.719 39 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 39 N C -0.829 174.623 175.510 -0.096 0.000 1.104 39 N CA -0.430 52.565 53.050 -0.093 0.000 0.981 39 N CB 0.363 38.779 38.487 -0.119 0.000 1.290 39 N HN 0.261 nan 8.380 nan 0.000 0.513 40 D N 1.228 121.581 120.400 -0.080 0.000 2.398 40 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 40 D C -1.875 174.350 176.300 -0.126 0.000 1.227 40 D CA -1.500 52.458 54.000 -0.069 0.000 0.980 40 D CB 0.632 41.410 40.800 -0.036 0.000 1.106 40 D HN 0.093 nan 8.370 nan 0.000 0.493 41 P HA -0.151 nan 4.420 nan 0.000 0.218 41 P C 0.968 178.252 177.300 -0.026 0.000 1.148 41 P CA 1.327 64.393 63.100 -0.058 0.000 0.822 41 P CB 0.107 31.899 31.700 0.153 0.000 0.784 42 D N -1.432 118.966 120.400 -0.003 0.000 2.097 42 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 42 D C 1.747 178.033 176.300 -0.023 0.000 0.989 42 D CA 1.558 55.565 54.000 0.012 0.000 0.827 42 D CB -0.758 40.047 40.800 0.009 0.000 0.966 42 D HN 0.010 nan 8.370 nan 0.000 0.456 43 T N 0.281 114.797 114.554 -0.063 0.000 2.708 43 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 43 T C 1.793 176.425 174.700 -0.115 0.000 1.037 43 T CA 0.691 62.749 62.100 -0.070 0.000 1.146 43 T CB -0.242 68.584 68.868 -0.071 0.000 0.865 43 T HN 0.054 nan 8.240 nan 0.000 0.435 44 L N 1.277 122.345 121.223 -0.260 0.000 2.042 44 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 44 L C 2.584 179.343 176.870 -0.185 0.000 1.076 44 L CA 1.603 56.189 54.840 -0.424 0.000 0.749 44 L CB -1.093 40.258 42.059 -1.181 0.000 0.893 44 L HN 0.191 nan 8.230 nan 0.000 0.432 45 Q N -0.015 119.772 119.800 -0.021 0.000 2.119 45 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 45 Q C 2.154 178.193 176.000 0.065 0.000 0.972 45 Q CA 1.664 57.577 55.803 0.184 0.000 0.847 45 Q CB -0.062 28.807 28.738 0.219 0.000 0.903 45 Q HN 0.402 nan 8.270 nan 0.000 0.433 46 K N -1.052 119.363 120.400 0.025 0.000 2.148 46 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 46 K C 1.955 178.565 176.600 0.017 0.000 1.050 46 K CA 1.153 57.451 56.287 0.019 0.000 0.942 46 K CB 0.057 32.566 32.500 0.015 0.000 0.724 46 K HN 0.042 nan 8.250 nan 0.000 0.446 47 V N 0.778 120.698 119.914 0.010 0.000 2.358 47 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 47 V C 2.182 178.288 176.094 0.020 0.000 1.047 47 V CA 1.371 63.683 62.300 0.019 0.000 1.035 47 V CB -0.215 31.616 31.823 0.015 0.000 0.658 47 V HN 0.066 nan 8.190 nan 0.000 0.452 48 V N 0.388 120.307 119.914 0.008 0.000 2.407 48 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 48 V C 2.683 178.711 176.094 -0.109 0.000 1.055 48 V CA 2.027 64.256 62.300 -0.118 0.000 1.049 48 V CB -1.076 30.603 31.823 -0.240 0.000 0.662 48 V HN 0.559 nan 8.190 nan 0.000 0.455 49 A N -0.203 122.591 122.820 -0.044 0.000 1.873 49 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 49 A C 2.389 179.989 177.584 0.026 0.000 1.186 49 A CA 2.028 54.055 52.037 -0.016 0.000 0.616 49 A CB -0.693 18.306 19.000 -0.002 0.000 0.823 49 A HN 0.325 nan 8.150 nan 0.000 0.442 50 V N 0.243 120.178 119.914 0.035 0.000 2.295 50 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 50 V C 2.546 178.688 176.094 0.079 0.000 1.049 50 V CA 2.001 64.331 62.300 0.049 0.000 1.024 50 V CB -0.829 31.021 31.823 0.045 0.000 0.648 50 V HN 0.561 nan 8.190 nan 0.000 0.447 51 L N -0.172 121.110 121.223 0.099 0.000 2.191 51 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 51 L C 2.348 179.380 176.870 0.270 0.000 1.103 51 L CA 1.278 56.216 54.840 0.164 0.000 0.769 51 L CB -0.468 41.628 42.059 0.063 0.000 0.908 51 L HN 0.284 nan 8.230 nan 0.000 0.438 52 S N -0.288 115.555 115.700 0.239 0.000 2.561 52 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 52 S C 1.674 176.355 174.600 0.136 0.000 0.977 52 S CA 0.307 58.646 58.200 0.231 0.000 0.926 52 S CB -0.039 63.240 63.200 0.132 0.000 0.769 52 S HN 0.326 nan 8.310 nan 0.000 0.533 53 L N 1.982 123.268 121.223 0.104 0.000 2.622 53 L HA 0.036 4.376 4.340 -0.000 0.000 0.233 53 L C 1.187 178.097 176.870 0.067 0.000 1.156 53 L CA 0.358 55.239 54.840 0.069 0.000 0.866 53 L CB -0.656 41.435 42.059 0.052 0.000 0.980 53 L HN 0.331 nan 8.230 nan 0.000 0.448 54 T N -5.448 109.161 114.554 0.091 0.000 2.908 54 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 54 T C -1.840 172.903 174.700 0.071 0.000 1.034 54 T CA -1.931 60.211 62.100 0.071 0.000 1.010 54 T CB 2.204 71.117 68.868 0.074 0.000 1.068 54 T HN -0.261 nan 8.240 nan 0.000 0.481 55 P HA -0.205 nan 4.420 nan 0.000 0.215 55 P C 1.403 178.715 177.300 0.019 0.000 1.153 55 P CA 1.218 64.332 63.100 0.024 0.000 0.853 55 P CB 0.244 31.946 31.700 0.002 0.000 0.788 56 Q N 0.216 120.021 119.800 0.008 0.000 2.119 56 Q HA -0.088 4.251 4.340 -0.000 0.000 0.201 56 Q C 2.320 178.323 176.000 0.004 0.000 0.972 56 Q CA 2.042 57.829 55.803 -0.027 0.000 0.847 56 Q CB -0.918 27.789 28.738 -0.052 0.000 0.903 56 Q HN 0.181 nan 8.270 nan 0.000 0.433 57 G N 1.460 110.334 108.800 0.123 0.000 2.414 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.215 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.215 57 G C 1.430 176.524 174.900 0.322 0.000 1.188 57 G CA 1.165 46.442 45.100 0.296 0.000 0.783 57 G HN 0.523 nan 8.290 nan 0.000 0.537 58 K N 0.382 120.937 120.400 0.259 0.000 2.097 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 58 K C 2.276 178.969 176.600 0.155 0.000 1.049 58 K CA 1.811 58.252 56.287 0.256 0.000 0.933 58 K CB -0.496 32.090 32.500 0.144 0.000 0.717 58 K HN 0.418 nan 8.250 nan 0.000 0.442 59 Q N 0.273 120.105 119.800 0.054 0.000 2.124 59 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 59 Q C 2.090 178.032 176.000 -0.097 0.000 0.977 59 Q CA 1.488 57.277 55.803 -0.023 0.000 0.850 59 Q CB -0.254 28.454 28.738 -0.051 0.000 0.901 59 Q HN 0.527 nan 8.270 nan 0.000 0.429 60 A N -0.152 122.578 122.820 -0.151 0.000 1.933 60 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 60 A C 1.608 178.884 177.584 -0.515 0.000 1.175 60 A CA 1.010 52.839 52.037 -0.347 0.000 0.628 60 A CB -0.693 18.002 19.000 -0.508 0.000 0.814 60 A HN 0.462 nan 8.150 nan 0.000 0.444 61 F N 0.633 120.510 119.950 -0.122 0.000 2.325 61 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 61 F C 2.470 178.120 175.800 -0.250 0.000 1.090 61 F CA 1.421 59.322 58.000 -0.165 0.000 1.392 61 F CB -0.035 39.001 39.000 0.061 0.000 1.053 61 F HN 0.568 nan 8.300 nan 0.000 0.521 62 E N -1.221 118.961 120.200 -0.031 0.000 2.364 62 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 62 E C 0.657 177.178 176.600 -0.131 0.000 0.990 62 E CA 0.895 57.257 56.400 -0.063 0.000 0.886 62 E CB -0.148 29.537 29.700 -0.024 0.000 0.866 62 E HN 0.219 nan 8.360 nan 0.000 0.493 63 D N 0.946 121.228 120.400 -0.198 0.000 2.380 63 D HA 0.093 4.733 4.640 -0.000 0.000 0.212 63 D C -0.056 176.081 176.300 -0.272 0.000 1.021 63 D CA 0.123 54.011 54.000 -0.188 0.000 0.884 63 D CB 0.142 40.849 40.800 -0.155 0.000 1.001 63 D HN -0.032 nan 8.370 nan 0.000 0.506 64 R N 0.893 121.062 120.500 -0.551 0.000 3.188 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.247 64 R C -2.219 173.957 176.300 -0.207 0.000 0.918 64 R CA 0.240 55.836 56.100 -0.840 0.000 0.629 64 R CB -1.640 28.343 30.300 -0.530 0.000 1.087 64 R HN 0.305 nan 8.270 nan 0.000 0.462 68 G N 1.770 110.659 108.800 0.148 0.000 2.725 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 68 G C -0.508 174.476 174.900 0.140 0.000 1.357 68 G CA 0.057 45.236 45.100 0.132 0.000 0.866 68 G HN 0.171 nan 8.290 nan 0.000 0.548 69 K N -0.259 120.212 120.400 0.117 0.000 2.451 69 K HA 0.395 4.715 4.320 -0.000 0.000 0.280 69 K C 0.171 176.847 176.600 0.127 0.000 1.020 69 K CA 0.143 56.492 56.287 0.104 0.000 1.008 69 K CB -0.035 32.512 32.500 0.078 0.000 0.917 69 K HN 0.402 nan 8.250 nan 0.000 0.478 70 I N 3.333 123.969 120.570 0.110 0.000 2.406 70 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 70 I C -0.585 175.548 176.117 0.027 0.000 0.999 70 I CA -0.749 60.609 61.300 0.096 0.000 1.124 70 I CB 1.773 39.860 38.000 0.146 0.000 1.289 70 I HN 0.584 nan 8.210 nan 0.000 0.441 71 D N 6.639 127.030 120.400 -0.016 0.000 2.485 71 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 71 D C 0.788 177.037 176.300 -0.085 0.000 1.112 71 D CA -0.398 53.580 54.000 -0.037 0.000 0.911 71 D CB 1.024 41.812 40.800 -0.020 0.000 1.019 71 D HN 0.285 nan 8.370 nan 0.000 0.516 72 L N 3.320 124.486 121.223 -0.095 0.000 1.990 72 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 72 L C 2.383 179.183 176.870 -0.117 0.000 1.072 72 L CA 2.043 56.796 54.840 -0.145 0.000 0.755 72 L CB -0.784 41.167 42.059 -0.181 0.000 0.889 72 L HN 0.518 nan 8.230 nan 0.000 0.432 73 E N -0.771 119.375 120.200 -0.089 0.000 2.118 73 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 73 E C 2.073 178.674 176.600 0.002 0.000 0.992 73 E CA 1.694 58.067 56.400 -0.045 0.000 0.804 73 E CB -0.636 29.039 29.700 -0.042 0.000 0.741 73 E HN 0.615 nan 8.360 nan 0.000 0.458 74 Q N 0.422 120.209 119.800 -0.022 0.000 2.046 74 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 74 Q C 2.272 178.261 176.000 -0.019 0.000 0.975 74 Q CA 1.494 57.290 55.803 -0.013 0.000 0.836 74 Q CB -0.107 28.619 28.738 -0.020 0.000 0.896 74 Q HN 0.448 nan 8.270 nan 0.000 0.428 75 L N -0.158 121.018 121.223 -0.079 0.000 2.191 75 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 75 L C 2.463 179.332 176.870 -0.003 0.000 1.103 75 L CA 0.973 55.746 54.840 -0.110 0.000 0.769 75 L CB -0.544 41.346 42.059 -0.282 0.000 0.908 75 L HN 0.428 nan 8.230 nan 0.000 0.438 76 H N 0.152 119.156 119.070 -0.111 0.000 2.555 76 H HA -0.037 4.519 4.556 0.000 0.000 0.269 76 H C 1.350 176.743 175.328 0.107 0.000 0.988 76 H CA 0.597 56.589 56.048 -0.093 0.000 1.178 76 H CB 0.496 30.160 29.762 -0.165 0.000 1.373 76 H HN 0.513 nan 8.280 nan 0.000 0.588 77 Q N 0.313 120.164 119.800 0.086 0.000 2.280 77 Q HA 0.181 4.521 4.340 -0.000 0.000 0.201 77 Q C 0.140 176.147 176.000 0.011 0.000 0.890 77 Q CA -0.188 55.640 55.803 0.043 0.000 0.947 77 Q CB 0.984 29.741 28.738 0.031 0.000 1.081 77 Q HN 0.368 nan 8.270 nan 0.000 0.502 78 L N 1.115 122.364 121.223 0.043 0.000 2.454 78 L HA 0.309 4.649 4.340 -0.000 0.000 0.256 78 L C -2.066 174.701 176.870 -0.171 0.000 1.136 78 L CA -2.227 52.602 54.840 -0.018 0.000 0.804 78 L CB 0.068 42.152 42.059 0.041 0.000 1.181 78 L HN -0.171 nan 8.230 nan 0.000 0.469 79 P HA -0.050 nan 4.420 nan 0.000 0.265 79 P C 0.191 176.967 177.300 -0.874 0.000 1.187 79 P CA 0.325 63.017 63.100 -0.680 0.000 0.766 79 P CB 0.296 31.390 31.700 -1.009 0.000 0.820 80 N N 1.920 120.028 118.700 -0.987 0.000 2.322 80 N HA -0.235 4.505 4.740 -0.000 0.000 0.189 80 N C 0.876 176.108 175.510 -0.464 0.000 1.012 80 N CA 0.829 53.237 53.050 -1.070 0.000 0.880 80 N CB -0.060 38.034 38.487 -0.655 0.000 0.967 80 N HN 0.515 nan 8.380 nan 0.000 0.439 81 Y N -0.405 119.810 120.300 -0.142 0.000 2.457 81 Y HA 0.304 4.854 4.550 0.000 0.000 0.263 81 Y C 0.857 176.789 175.900 0.054 0.000 1.164 81 Y CA -0.557 57.532 58.100 -0.019 0.000 1.274 81 Y CB -1.043 37.402 38.460 -0.024 0.000 1.097 81 Y HN -0.130 nan 8.280 nan 0.000 0.523 82 T N -1.658 112.961 114.554 0.108 0.000 2.849 82 T HA 0.194 4.544 4.350 -0.000 0.000 0.284 82 T C 1.091 175.945 174.700 0.257 0.000 1.004 82 T CA -0.429 61.812 62.100 0.234 0.000 1.021 82 T CB 1.550 70.513 68.868 0.158 0.000 1.013 82 T HN 0.293 nan 8.240 nan 0.000 0.527 83 L N 2.226 123.619 121.223 0.282 0.000 2.017 83 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 83 L C 2.599 179.698 176.870 0.382 0.000 1.073 83 L CA 2.560 57.587 54.840 0.311 0.000 0.745 83 L CB -1.443 40.815 42.059 0.332 0.000 0.894 83 L HN 0.953 nan 8.230 nan 0.000 0.432 84 G N -1.476 107.585 108.800 0.435 0.000 2.476 84 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 84 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 84 G C 0.788 175.750 174.900 0.103 0.000 1.164 84 G CA 1.129 46.360 45.100 0.219 0.000 0.768 84 G HN 0.477 nan 8.290 nan 0.000 0.560 88 A N 0.808 123.442 122.820 -0.310 0.000 1.902 88 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 88 A C 1.597 178.970 177.584 -0.353 0.000 1.181 88 A CA 2.426 54.216 52.037 -0.412 0.000 0.623 88 A CB -0.982 17.885 19.000 -0.222 0.000 0.818 88 A HN 0.649 nan 8.150 nan 0.000 0.443 89 D N -1.287 118.953 120.400 -0.267 0.000 2.149 89 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 89 D C 1.168 177.362 176.300 -0.178 0.000 0.990 89 D CA 1.289 55.162 54.000 -0.212 0.000 0.839 89 D CB -0.235 40.417 40.800 -0.247 0.000 0.948 89 D HN 0.707 nan 8.370 nan 0.000 0.460 93 R N 1.597 121.949 120.500 -0.246 0.000 2.148 93 R HA 0.109 4.449 4.340 -0.000 0.000 0.227 93 R C 0.806 176.975 176.300 -0.219 0.000 1.103 93 R CA 1.976 57.957 56.100 -0.199 0.000 0.983 93 R CB -0.208 29.990 30.300 -0.170 0.000 0.874 93 R HN 0.529 nan 8.270 nan 0.000 0.451 94 N N 0.951 119.468 118.700 -0.304 0.000 2.235 94 N HA -0.004 4.736 4.740 -0.000 0.000 0.209 94 N C -0.586 174.807 175.510 -0.195 0.000 1.122 94 N CA 0.121 53.005 53.050 -0.276 0.000 0.845 94 N CB 0.814 39.046 38.487 -0.425 0.000 1.004 94 N HN 0.228 nan 8.380 nan 0.000 0.499 95 Q N 0.383 120.075 119.800 -0.180 0.000 2.434 95 Q HA -0.172 4.168 4.340 -0.000 0.000 0.299 95 Q C -0.775 175.159 176.000 -0.110 0.000 1.286 95 Q CA 0.602 56.326 55.803 -0.131 0.000 0.872 95 Q CB -1.517 27.163 28.738 -0.095 0.000 1.193 95 Q HN 0.440 nan 8.270 nan 0.000 0.466 96 L N -0.258 120.882 121.223 -0.139 0.000 2.322 96 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 96 L C 0.620 177.439 176.870 -0.086 0.000 1.036 96 L CA -0.509 54.278 54.840 -0.088 0.000 0.807 96 L CB 1.781 43.789 42.059 -0.085 0.000 1.226 96 L HN -0.011 nan 8.230 nan 0.000 0.433 97 T N 3.361 117.889 114.554 -0.043 0.000 2.795 97 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 97 T C -2.187 172.507 174.700 -0.010 0.000 0.980 97 T CA -1.513 60.565 62.100 -0.037 0.000 1.012 97 T CB 1.079 69.933 68.868 -0.023 0.000 0.936 97 T HN 0.407 nan 8.240 nan 0.000 0.457 98 P HA 0.228 nan 4.420 nan 0.000 0.267 98 P C -2.514 174.818 177.300 0.055 0.000 1.200 98 P CA -1.040 62.098 63.100 0.063 0.000 0.772 98 P CB -0.320 31.427 31.700 0.080 0.000 0.855 99 P HA 0.140 nan 4.420 nan 0.000 0.268 99 P C -2.131 175.199 177.300 0.050 0.000 1.205 99 P CA -0.923 62.203 63.100 0.042 0.000 0.771 99 P CB -0.647 31.078 31.700 0.042 0.000 0.858 100 P HA 0.043 nan 4.420 nan 0.000 0.272 100 P C -0.261 177.072 177.300 0.056 0.000 1.223 100 P CA -0.155 62.970 63.100 0.042 0.000 0.784 100 P CB 0.444 32.163 31.700 0.031 0.000 0.923 101 V N 3.687 123.637 119.914 0.060 0.000 2.382 101 V HA 0.001 4.121 4.120 -0.000 0.000 0.250 101 V C 1.177 177.313 176.094 0.069 0.000 1.069 101 V CA 0.063 62.406 62.300 0.071 0.000 1.130 101 V CB -1.488 30.376 31.823 0.068 0.000 1.165 101 V HN 0.607 nan 8.190 nan 0.000 0.483 102 N N 4.025 122.772 118.700 0.077 0.000 2.508 102 N HA 0.285 5.025 4.740 -0.000 0.000 0.285 102 N C 0.374 175.943 175.510 0.098 0.000 1.144 102 N CA -0.337 52.761 53.050 0.081 0.000 0.978 102 N CB 1.914 40.449 38.487 0.080 0.000 1.180 102 N HN 0.668 nan 8.380 nan 0.000 0.484 103 E N 0.567 120.824 120.200 0.095 0.000 2.753 103 E HA 0.127 4.477 4.350 -0.000 0.000 0.218 103 E C -0.865 175.800 176.600 0.109 0.000 0.956 103 E CA -0.154 56.308 56.400 0.103 0.000 1.244 103 E CB 0.283 30.031 29.700 0.080 0.000 1.114 103 E HN 0.489 nan 8.360 nan 0.000 0.530 104 N N 1.449 120.215 118.700 0.110 0.000 3.178 104 N HA 0.013 4.753 4.740 -0.000 0.000 0.300 104 N C -0.081 175.523 175.510 0.155 0.000 1.242 104 N CA 0.100 53.217 53.050 0.112 0.000 1.192 104 N CB 0.776 39.318 38.487 0.093 0.000 1.463 104 N HN -0.003 nan 8.380 nan 0.000 0.539 105 V N -1.970 118.051 119.914 0.180 0.000 2.778 105 V HA 0.345 4.465 4.120 -0.000 0.000 0.356 105 V C 0.490 176.711 176.094 0.211 0.000 1.283 105 V CA -0.654 61.800 62.300 0.256 0.000 1.247 105 V CB 0.142 32.187 31.823 0.371 0.000 1.408 105 V HN 0.236 nan 8.190 nan 0.000 0.620 106 N N 1.640 120.438 118.700 0.162 0.000 2.515 106 N HA 0.044 4.784 4.740 -0.000 0.000 0.191 106 N C 0.088 175.682 175.510 0.140 0.000 1.182 106 N CA 0.496 53.617 53.050 0.118 0.000 0.879 106 N CB -0.098 38.443 38.487 0.090 0.000 0.984 106 N HN 0.793 nan 8.380 nan 0.000 0.453 107 H N -0.470 118.656 119.070 0.093 0.000 2.954 107 H HA 0.197 4.753 4.556 -0.000 0.000 0.361 107 H C -1.949 173.468 175.328 0.149 0.000 1.122 107 H CA -1.340 54.733 56.048 0.041 0.000 1.217 107 H CB 2.654 32.399 29.762 -0.029 0.000 1.776 107 H HN -0.253 nan 8.280 nan 0.000 0.533 108 P HA -0.202 nan 4.420 nan 0.000 0.217 108 P C 0.644 178.344 177.300 0.667 0.000 1.162 108 P CA 1.320 64.581 63.100 0.269 0.000 0.901 108 P CB 0.003 31.587 31.700 -0.194 0.000 0.793 112 L N 2.321 123.743 121.223 0.332 0.000 2.042 112 L HA 0.091 4.431 4.340 -0.000 0.000 0.210 112 L C 2.297 179.245 176.870 0.131 0.000 1.076 112 L CA 2.840 57.830 54.840 0.251 0.000 0.749 112 L CB -1.066 41.238 42.059 0.407 0.000 0.893 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 A N -0.701 122.206 122.820 0.145 0.000 1.873 113 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 113 A C 2.442 180.049 177.584 0.038 0.000 1.186 113 A CA 1.627 53.714 52.037 0.084 0.000 0.616 113 A CB -1.179 17.886 19.000 0.108 0.000 0.823 113 A HN 0.569 nan 8.150 nan 0.000 0.442 114 A N -1.109 121.738 122.820 0.045 0.000 1.877 114 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 114 A C 2.182 179.753 177.584 -0.023 0.000 1.186 114 A CA 1.798 53.851 52.037 0.028 0.000 0.620 114 A CB -1.002 18.052 19.000 0.090 0.000 0.822 114 A HN 0.752 nan 8.150 nan 0.000 0.443 115 H N -0.018 118.895 119.070 -0.260 0.000 2.353 115 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 115 H C 1.889 177.188 175.328 -0.048 0.000 1.090 115 H CA 1.830 57.724 56.048 -0.256 0.000 1.327 115 H CB -0.155 29.177 29.762 -0.717 0.000 1.383 115 H HN 0.416 nan 8.280 nan 0.000 0.508 116 L N -0.181 121.053 121.223 0.019 0.000 2.156 116 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 116 L C 3.001 179.801 176.870 -0.116 0.000 1.095 116 L CA 0.852 55.662 54.840 -0.049 0.000 0.770 116 L CB -0.584 41.488 42.059 0.021 0.000 0.914 116 L HN 0.321 nan 8.230 nan 0.000 0.439 117 G N 0.855 109.604 108.800 -0.084 0.000 2.433 117 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 117 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 117 G C 1.373 176.240 174.900 -0.056 0.000 1.186 117 G CA 0.848 45.892 45.100 -0.094 0.000 0.779 117 G HN 0.617 nan 8.290 nan 0.000 0.543 118 E N 0.278 120.450 120.200 -0.048 0.000 2.347 118 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 118 E C 1.928 178.529 176.600 0.002 0.000 1.008 118 E CA 1.421 57.817 56.400 -0.005 0.000 0.852 118 E CB -0.391 29.320 29.700 0.018 0.000 0.783 118 E HN 0.474 nan 8.360 nan 0.000 0.505 119 T N -2.537 111.978 114.554 -0.064 0.000 3.069 119 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 119 T C 1.361 176.061 174.700 0.001 0.000 1.053 119 T CA 0.253 62.322 62.100 -0.050 0.000 0.964 119 T CB -0.132 68.726 68.868 -0.016 0.000 1.005 119 T HN 0.234 nan 8.240 nan 0.000 0.532 120 H N 2.655 121.682 119.070 -0.073 0.000 2.319 120 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 120 H C 1.595 177.026 175.328 0.172 0.000 1.097 120 H CA 2.249 58.309 56.048 0.020 0.000 1.285 120 H CB -0.413 29.378 29.762 0.048 0.000 1.368 120 H HN 0.331 nan 8.280 nan 0.000 0.495 121 D N -0.258 120.173 120.400 0.053 0.000 2.219 121 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 121 D C 2.371 178.673 176.300 0.004 0.000 0.970 121 D CA 1.091 55.137 54.000 0.077 0.000 0.851 121 D CB 0.063 41.046 40.800 0.306 0.000 0.943 121 D HN 0.494 nan 8.370 nan 0.000 0.488 122 I N -0.221 120.326 120.570 -0.039 0.000 2.286 122 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 122 I C 2.125 178.048 176.117 -0.323 0.000 1.104 122 I CA 0.699 61.822 61.300 -0.295 0.000 1.397 122 I CB -0.166 37.405 38.000 -0.716 0.000 1.072 122 I HN 0.026 nan 8.210 nan 0.000 0.417 123 W N 0.525 121.539 121.300 -0.476 0.000 2.374 123 W HA -0.166 4.494 4.660 0.000 0.000 0.288 123 W C 2.710 178.939 176.519 -0.484 0.000 1.218 123 W CA 0.988 58.048 57.345 -0.475 0.000 1.245 123 W CB -0.949 28.276 29.460 -0.392 0.000 1.126 123 W HN 0.201 nan 8.180 nan 0.000 0.545 124 H N -0.534 118.400 119.070 -0.226 0.000 2.290 124 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 124 H C 2.137 177.281 175.328 -0.306 0.000 1.087 124 H CA 2.482 58.355 56.048 -0.291 0.000 1.291 124 H CB -0.599 28.918 29.762 -0.407 0.000 1.369 124 H HN -0.061 nan 8.280 nan 0.000 0.492 125 V N 0.257 120.044 119.914 -0.211 0.000 2.261 125 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 125 V C 2.880 178.884 176.094 -0.150 0.000 1.047 125 V CA 1.497 63.696 62.300 -0.169 0.000 1.015 125 V CB -0.716 31.037 31.823 -0.116 0.000 0.642 125 V HN 0.179 nan 8.190 nan 0.000 0.446 126 V N -0.542 119.229 119.914 -0.238 0.000 2.407 126 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 126 V C 2.569 178.520 176.094 -0.238 0.000 1.055 126 V CA 2.552 64.715 62.300 -0.228 0.000 1.049 126 V CB -0.785 30.833 31.823 -0.341 0.000 0.662 126 V HN 0.623 nan 8.190 nan 0.000 0.455 127 T N -0.905 113.439 114.554 -0.350 0.000 3.055 127 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 127 T C 1.375 175.941 174.700 -0.223 0.000 1.111 127 T CA 1.160 63.003 62.100 -0.428 0.000 1.118 127 T CB -0.371 68.052 68.868 -0.741 0.000 0.909 127 T HN 0.895 nan 8.240 nan 0.000 0.501 128 G N 0.472 109.188 108.800 -0.140 0.000 2.160 128 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 128 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 128 G C 0.190 175.083 174.900 -0.012 0.000 1.022 128 G CA 0.038 45.107 45.100 -0.052 0.000 0.741 128 G HN 0.617 nan 8.290 nan 0.000 0.508 129 C N 1.336 120.634 119.300 -0.003 0.000 2.347 129 C HA 0.539 4.999 4.460 -0.000 0.000 0.353 129 C C 0.730 175.854 174.990 0.223 0.000 1.273 129 C CA -1.118 57.948 59.018 0.080 0.000 1.861 129 C CB 0.502 28.238 27.740 -0.007 0.000 2.420 129 C HN 0.530 nan 8.230 nan 0.000 0.542 130 D N 1.679 122.174 120.400 0.160 0.000 2.363 130 D HA 0.110 4.750 4.640 -0.000 0.000 0.240 130 D C 1.105 177.506 176.300 0.168 0.000 1.236 130 D CA 0.222 54.301 54.000 0.133 0.000 0.927 130 D CB 0.509 41.356 40.800 0.078 0.000 1.150 130 D HN 0.536 nan 8.370 nan 0.000 0.458 131 T N -0.833 113.752 114.554 0.052 0.000 3.107 131 T HA 0.024 4.374 4.350 -0.000 0.000 0.249 131 T C 0.326 175.026 174.700 -0.000 0.000 1.096 131 T CA -0.296 61.798 62.100 -0.011 0.000 1.012 131 T CB -0.188 68.616 68.868 -0.107 0.000 0.977 131 T HN 0.428 nan 8.240 nan 0.000 0.527 132 D N 1.148 121.549 120.400 0.001 0.000 2.414 132 D HA 0.164 4.803 4.640 -0.000 0.000 0.251 132 D C 1.153 177.401 176.300 -0.087 0.000 1.252 132 D CA -0.567 53.398 54.000 -0.059 0.000 0.999 132 D CB 0.917 41.695 40.800 -0.037 0.000 1.093 132 D HN -0.074 nan 8.370 nan 0.000 0.515 133 K N -0.277 119.997 120.400 -0.210 0.000 2.009 133 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 133 K C -0.730 175.882 176.600 0.019 0.000 1.049 133 K CA 1.564 57.681 56.287 -0.284 0.000 0.929 133 K CB -1.039 31.253 32.500 -0.346 0.000 0.714 133 K HN 0.471 nan 8.250 nan 0.000 0.440 134 P HA -0.144 nan 4.420 nan 0.000 0.218 134 P C 1.378 178.752 177.300 0.123 0.000 1.149 134 P CA 1.729 64.885 63.100 0.093 0.000 0.817 134 P CB -0.154 31.587 31.700 0.068 0.000 0.785 135 G N 0.473 109.342 108.800 0.116 0.000 2.422 135 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 135 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 135 G C 1.572 176.607 174.900 0.226 0.000 1.140 135 G CA 0.411 45.608 45.100 0.161 0.000 0.775 135 G HN 0.191 nan 8.290 nan 0.000 0.545 136 E N 0.451 120.808 120.200 0.261 0.000 2.107 136 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 136 E C 2.837 179.625 176.600 0.313 0.000 0.982 136 E CA 0.509 57.117 56.400 0.346 0.000 0.809 136 E CB -0.436 29.520 29.700 0.427 0.000 0.756 136 E HN 0.315 nan 8.360 nan 0.000 0.459 137 V N 1.771 121.856 119.914 0.284 0.000 2.343 137 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 137 V C 2.547 178.779 176.094 0.229 0.000 1.051 137 V CA 1.851 64.301 62.300 0.250 0.000 1.036 137 V CB -0.428 31.524 31.823 0.215 0.000 0.654 137 V HN 0.215 nan 8.190 nan 0.000 0.451 138 K N -0.186 120.333 120.400 0.200 0.000 2.032 138 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 138 K C 2.145 178.865 176.600 0.200 0.000 1.048 138 K CA 1.852 58.250 56.287 0.185 0.000 0.927 138 K CB -0.289 32.295 32.500 0.140 0.000 0.712 138 K HN 0.322 nan 8.250 nan 0.000 0.441 139 L N 1.860 123.172 121.223 0.150 0.000 2.083 139 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 139 L C 1.717 178.774 176.870 0.311 0.000 1.083 139 L CA 1.759 56.660 54.840 0.103 0.000 0.752 139 L CB -0.311 41.696 42.059 -0.088 0.000 0.899 139 L HN 0.241 nan 8.230 nan 0.000 0.433 140 E N -0.648 119.773 120.200 0.370 0.000 2.110 140 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 140 E C 2.187 179.011 176.600 0.373 0.000 0.988 140 E CA 1.076 57.738 56.400 0.436 0.000 0.804 140 E CB -0.272 29.665 29.700 0.395 0.000 0.745 140 E HN 0.640 nan 8.360 nan 0.000 0.458 141 A N 0.718 123.739 122.820 0.335 0.000 1.930 141 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 141 A C 1.936 179.760 177.584 0.401 0.000 1.175 141 A CA 0.876 53.129 52.037 0.360 0.000 0.627 141 A CB -0.657 18.546 19.000 0.339 0.000 0.815 141 A HN 0.319 nan 8.150 nan 0.000 0.443 142 F N -0.750 119.303 119.950 0.172 0.000 2.075 142 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 142 F C 2.174 178.014 175.800 0.068 0.000 1.113 142 F CA 2.017 60.060 58.000 0.072 0.000 1.218 142 F CB -0.425 38.556 39.000 -0.032 0.000 0.984 142 F HN 0.326 nan 8.300 nan 0.000 0.472 143 Y N 0.382 120.834 120.300 0.254 0.000 2.151 143 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 143 Y C 2.644 178.484 175.900 -0.099 0.000 1.166 143 Y CA 2.025 60.043 58.100 -0.137 0.000 1.163 143 Y CB -1.054 36.725 38.460 -1.135 0.000 0.974 143 Y HN 0.026 nan 8.280 nan 0.000 0.511 144 T N -0.252 114.443 114.554 0.235 0.000 2.720 144 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 144 T C 2.123 177.038 174.700 0.358 0.000 1.037 144 T CA 1.373 63.675 62.100 0.337 0.000 1.144 144 T CB -0.648 68.446 68.868 0.377 0.000 0.864 144 T HN 0.486 nan 8.240 nan 0.000 0.444 145 A N 1.214 124.209 122.820 0.292 0.000 1.972 145 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 145 A C 2.210 179.734 177.584 -0.100 0.000 1.169 145 A CA 1.130 53.144 52.037 -0.038 0.000 0.635 145 A CB -0.378 18.326 19.000 -0.493 0.000 0.810 145 A HN 0.531 nan 8.150 nan 0.000 0.446 146 Q N -1.207 118.550 119.800 -0.072 0.000 2.392 146 Q HA 0.267 4.607 4.340 -0.000 0.000 0.203 146 Q C 0.522 176.593 176.000 0.117 0.000 0.917 146 Q CA 0.271 56.070 55.803 -0.007 0.000 0.939 146 Q CB 0.314 29.064 28.738 0.019 0.000 1.063 146 Q HN 0.606 nan 8.270 nan 0.000 0.516 147 L N 1.168 122.483 121.223 0.153 0.000 3.066 147 L HA 0.231 4.571 4.340 -0.000 0.000 0.265 147 L C -0.120 176.838 176.870 0.146 0.000 1.232 147 L CA -0.450 54.489 54.840 0.165 0.000 1.031 147 L CB 0.578 42.774 42.059 0.228 0.000 1.379 147 L HN 0.085 nan 8.230 nan 0.000 0.563 148 I N 2.892 123.540 120.570 0.130 0.000 2.845 148 I HA -0.023 4.147 4.170 -0.000 0.000 0.296 148 I C -1.439 174.728 176.117 0.083 0.000 1.216 148 I CA -0.732 60.638 61.300 0.118 0.000 1.438 148 I CB 0.066 38.132 38.000 0.109 0.000 1.342 148 I HN 0.090 nan 8.210 nan 0.000 0.577 149 P HA 0.157 nan 4.420 nan 0.000 0.221 149 P C -0.252 177.088 177.300 0.066 0.000 1.854 149 P CA -0.403 62.738 63.100 0.069 0.000 0.985 149 P CB -0.030 31.698 31.700 0.046 0.000 1.711 150 D N 0.546 121.005 120.400 0.098 0.000 2.400 150 D HA 0.003 4.643 4.640 -0.000 0.000 0.238 150 D C 1.160 177.509 176.300 0.081 0.000 1.157 150 D CA 0.096 54.154 54.000 0.096 0.000 0.889 150 D CB 1.085 42.001 40.800 0.194 0.000 1.199 150 D HN -0.037 nan 8.370 nan 0.000 0.436 151 R N 1.439 121.952 120.500 0.023 0.000 2.287 151 R HA 0.132 4.472 4.340 -0.000 0.000 0.197 151 R C 1.715 177.995 176.300 -0.033 0.000 0.900 151 R CA -0.245 55.855 56.100 0.000 0.000 1.052 151 R CB -0.214 30.068 30.300 -0.030 0.000 1.117 151 R HN 0.397 nan 8.270 nan 0.000 0.568 152 L N 0.674 121.824 121.223 -0.122 0.000 1.971 152 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 152 L C 1.570 178.280 176.870 -0.267 0.000 1.072 152 L CA 1.937 56.612 54.840 -0.275 0.000 0.758 152 L CB -0.467 41.273 42.059 -0.531 0.000 0.889 152 L HN 0.006 nan 8.230 nan 0.000 0.433 153 F N -0.896 119.050 119.950 -0.007 0.000 2.216 153 F HA -0.198 4.329 4.527 0.000 0.000 0.300 153 F C 2.443 178.278 175.800 0.058 0.000 1.085 153 F CA 1.277 59.298 58.000 0.034 0.000 1.326 153 F CB -0.747 38.308 39.000 0.092 0.000 1.027 153 F HN 0.080 nan 8.300 nan 0.000 0.497 154 L N -0.433 120.902 121.223 0.187 0.000 2.046 154 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 154 L C 2.556 179.469 176.870 0.071 0.000 1.077 154 L CA 1.384 56.287 54.840 0.105 0.000 0.747 154 L CB -0.564 41.526 42.059 0.052 0.000 0.896 154 L HN 0.175 nan 8.230 nan 0.000 0.432 155 A N -0.898 121.951 122.820 0.047 0.000 2.015 155 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 155 A C 1.972 179.645 177.584 0.149 0.000 1.163 155 A CA 0.981 53.067 52.037 0.080 0.000 0.646 155 A CB -0.342 18.685 19.000 0.045 0.000 0.806 155 A HN 0.352 nan 8.150 nan 0.000 0.448 156 L N -0.423 120.844 121.223 0.074 0.000 2.109 156 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 156 L C 2.389 179.307 176.870 0.081 0.000 1.086 156 L CA 1.216 56.083 54.840 0.044 0.000 0.760 156 L CB -0.839 41.240 42.059 0.034 0.000 0.910 156 L HN 0.368 nan 8.230 nan 0.000 0.437 157 L N -1.175 120.122 121.223 0.123 0.000 2.017 157 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 157 L C 2.663 179.594 176.870 0.102 0.000 1.073 157 L CA 1.245 56.154 54.840 0.115 0.000 0.745 157 L CB -0.851 41.270 42.059 0.103 0.000 0.894 157 L HN 0.262 nan 8.230 nan 0.000 0.432 158 A N 1.492 124.390 122.820 0.129 0.000 1.883 158 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 158 A C 2.249 179.989 177.584 0.260 0.000 1.186 158 A CA 2.431 54.578 52.037 0.183 0.000 0.624 158 A CB -0.492 18.613 19.000 0.175 0.000 0.822 158 A HN 0.521 nan 8.150 nan 0.000 0.444 159 K N 0.006 120.546 120.400 0.232 0.000 2.057 159 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 159 K C 1.421 177.962 176.600 -0.098 0.000 1.049 159 K CA 1.835 58.048 56.287 -0.122 0.000 0.931 159 K CB -0.527 31.658 32.500 -0.525 0.000 0.714 159 K HN 0.364 nan 8.250 nan 0.000 0.440 160 N N 0.736 119.394 118.700 -0.069 0.000 2.223 160 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 160 N C 1.682 177.227 175.510 0.058 0.000 1.016 160 N CA 1.262 54.291 53.050 -0.035 0.000 0.863 160 N CB -0.140 38.359 38.487 0.019 0.000 0.983 160 N HN 0.252 nan 8.380 nan 0.000 0.429 161 L N 0.010 121.274 121.223 0.068 0.000 2.109 161 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 161 L C 2.207 179.111 176.870 0.056 0.000 1.086 161 L CA 0.469 55.351 54.840 0.069 0.000 0.760 161 L CB -0.345 41.751 42.059 0.063 0.000 0.910 161 L HN 0.119 nan 8.230 nan 0.000 0.437 162 L N 0.602 121.863 121.223 0.063 0.000 2.056 162 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 162 L C 2.521 179.391 176.870 0.000 0.000 1.078 162 L CA 1.819 56.683 54.840 0.041 0.000 0.749 162 L CB -0.620 41.497 42.059 0.096 0.000 0.901 162 L HN 0.106 nan 8.230 nan 0.000 0.433 163 K N -1.266 119.154 120.400 0.033 0.000 2.063 163 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 163 K C 1.825 178.519 176.600 0.156 0.000 1.048 163 K CA 2.048 58.420 56.287 0.143 0.000 0.928 163 K CB -0.264 32.312 32.500 0.127 0.000 0.713 163 K HN 0.418 nan 8.250 nan 0.000 0.442 164 T N 1.063 115.685 114.554 0.114 0.000 2.708 164 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 164 T C 1.031 175.756 174.700 0.042 0.000 1.037 164 T CA 0.924 63.087 62.100 0.106 0.000 1.146 164 T CB -0.330 68.598 68.868 0.099 0.000 0.865 164 T HN 0.461 nan 8.240 nan 0.000 0.435 168 E N 0.411 120.704 120.200 0.156 0.000 4.230 168 E HA 0.265 4.615 4.350 -0.000 0.000 0.218 168 E C 0.489 177.131 176.600 0.070 0.000 1.140 168 E CA 0.029 56.493 56.400 0.108 0.000 1.405 168 E CB 1.267 31.038 29.700 0.119 0.000 1.193 168 E HN 0.099 nan 8.360 nan 0.000 0.423 169 V N 2.137 122.078 119.914 0.045 0.000 2.546 169 V HA -0.287 3.833 4.120 -0.000 0.000 0.254 169 V C 2.303 178.417 176.094 0.033 0.000 1.076 169 V CA 2.569 64.887 62.300 0.031 0.000 1.087 169 V CB -0.167 31.664 31.823 0.013 0.000 0.674 169 V HN 0.543 nan 8.190 nan 0.000 0.470 170 E N -0.501 119.719 120.200 0.034 0.000 2.333 170 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 170 E C 1.706 178.325 176.600 0.033 0.000 1.007 170 E CA 1.118 57.535 56.400 0.029 0.000 0.845 170 E CB -0.438 29.277 29.700 0.026 0.000 0.766 170 E HN 0.536 nan 8.360 nan 0.000 0.507 171 L N 0.836 122.083 121.223 0.041 0.000 2.592 171 L HA 0.090 4.429 4.340 -0.000 0.000 0.227 171 L C 2.236 179.136 176.870 0.050 0.000 1.127 171 L CA 0.116 54.983 54.840 0.045 0.000 0.884 171 L CB -0.789 41.303 42.059 0.054 0.000 1.065 171 L HN 0.298 nan 8.230 nan 0.000 0.457 172 C N -0.286 119.041 119.300 0.045 0.000 2.376 172 C HA -0.246 4.214 4.460 -0.000 0.000 0.275 172 C C 2.789 177.806 174.990 0.045 0.000 1.200 172 C CA 1.242 60.286 59.018 0.044 0.000 1.756 172 C CB -0.268 27.492 27.740 0.034 0.000 2.050 172 C HN 0.576 nan 8.230 nan 0.000 0.460 173 E N -0.154 120.069 120.200 0.039 0.000 2.033 173 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 173 E C 2.205 178.833 176.600 0.046 0.000 1.011 173 E CA 1.882 58.305 56.400 0.039 0.000 0.815 173 E CB -0.618 29.102 29.700 0.033 0.000 0.755 173 E HN 0.767 nan 8.360 nan 0.000 0.451 174 Q N -0.170 119.658 119.800 0.046 0.000 2.170 174 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 174 Q C 2.265 178.304 176.000 0.066 0.000 0.976 174 Q CA 0.846 56.680 55.803 0.052 0.000 0.858 174 Q CB 0.010 28.774 28.738 0.044 0.000 0.907 174 Q HN 0.267 nan 8.270 nan 0.000 0.433 175 I N 0.049 120.662 120.570 0.072 0.000 2.202 175 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 175 I C 1.995 178.166 176.117 0.090 0.000 1.091 175 I CA 1.039 62.394 61.300 0.091 0.000 1.368 175 I CB -0.665 37.394 38.000 0.098 0.000 1.058 175 I HN 0.268 nan 8.210 nan 0.000 0.410 176 L N 0.640 121.907 121.223 0.073 0.000 2.141 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 176 L C 2.101 179.016 176.870 0.075 0.000 1.094 176 L CA 1.628 56.508 54.840 0.067 0.000 0.763 176 L CB -1.073 41.016 42.059 0.051 0.000 0.908 176 L HN 0.188 nan 8.230 nan 0.000 0.437 177 D N -0.854 119.590 120.400 0.072 0.000 2.144 177 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 177 D C 2.117 178.473 176.300 0.093 0.000 0.978 177 D CA 1.360 55.405 54.000 0.076 0.000 0.833 177 D CB -0.176 40.662 40.800 0.064 0.000 0.961 177 D HN 0.362 nan 8.370 nan 0.000 0.470 178 G N 1.075 109.934 108.800 0.098 0.000 2.404 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 178 G C 1.708 176.695 174.900 0.144 0.000 1.174 178 G CA 0.370 45.540 45.100 0.116 0.000 0.780 178 G HN 0.283 nan 8.290 nan 0.000 0.537 179 L N 0.458 121.765 121.223 0.139 0.000 1.989 179 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 179 L C 3.017 179.999 176.870 0.187 0.000 1.071 179 L CA 2.194 57.126 54.840 0.155 0.000 0.749 179 L CB -0.575 41.549 42.059 0.109 0.000 0.890 179 L HN 0.224 nan 8.230 nan 0.000 0.431 180 T N -0.480 114.167 114.554 0.154 0.000 2.684 180 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 180 T C 1.790 176.619 174.700 0.215 0.000 1.036 180 T CA 1.957 64.168 62.100 0.185 0.000 1.148 180 T CB -0.225 68.721 68.868 0.130 0.000 0.863 180 T HN 0.479 nan 8.240 nan 0.000 0.436 181 Q N 0.026 119.926 119.800 0.167 0.000 2.079 181 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 181 Q C 2.746 178.856 176.000 0.184 0.000 0.974 181 Q CA 1.317 57.209 55.803 0.148 0.000 0.840 181 Q CB -0.401 28.407 28.738 0.116 0.000 0.898 181 Q HN 0.594 nan 8.270 nan 0.000 0.430 182 G N 0.322 109.257 108.800 0.226 0.000 2.408 182 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 182 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 182 G C 0.402 175.488 174.900 0.309 0.000 1.150 182 G CA -0.293 44.980 45.100 0.289 0.000 0.776 182 G HN 0.314 nan 8.290 nan 0.000 0.542 187 K N 0.299 120.363 120.400 -0.560 0.000 2.155 187 K HA 0.161 4.481 4.320 -0.000 0.000 0.203 187 K C 2.323 178.742 176.600 -0.301 0.000 1.052 187 K CA 0.973 56.967 56.287 -0.488 0.000 0.948 187 K CB 0.048 32.188 32.500 -0.601 0.000 0.728 187 K HN 0.208 nan 8.250 nan 0.000 0.448 188 R N 0.804 121.162 120.500 -0.236 0.000 2.127 188 R HA 0.103 4.443 4.340 -0.000 0.000 0.217 188 R C 0.344 176.579 176.300 -0.108 0.000 1.074 188 R CA 0.411 56.428 56.100 -0.139 0.000 0.991 188 R CB 0.126 30.372 30.300 -0.091 0.000 0.895 188 R HN 0.080 nan 8.270 nan 0.000 0.450 189 A N 1.588 124.338 122.820 -0.116 0.000 2.366 189 A HA 0.185 4.505 4.320 -0.000 0.000 0.249 189 A C -0.414 177.117 177.584 -0.088 0.000 1.084 189 A CA -0.173 51.831 52.037 -0.056 0.000 0.794 189 A CB 0.368 19.404 19.000 0.061 0.000 1.034 189 A HN 0.287 nan 8.150 nan 0.000 0.491 190 K N 0.688 121.059 120.400 -0.048 0.000 2.120 190 K HA 0.301 4.621 4.320 -0.000 0.000 0.245 190 K C -2.515 174.054 176.600 -0.050 0.000 1.024 190 K CA -1.364 54.893 56.287 -0.051 0.000 0.906 190 K CB -0.016 32.459 32.500 -0.043 0.000 1.051 190 K HN 0.388 nan 8.250 nan 0.000 0.491 191 P HA -0.009 nan 4.420 nan 0.000 0.267 191 P C -0.125 177.179 177.300 0.006 0.000 1.205 191 P CA 0.085 63.200 63.100 0.026 0.000 0.765 191 P CB 0.478 32.230 31.700 0.088 0.000 0.828 192 L N 3.399 124.604 121.223 -0.030 0.000 2.477 192 L HA 0.214 4.554 4.340 -0.000 0.000 0.220 192 L C 0.832 177.820 176.870 0.196 0.000 1.106 192 L CA 0.233 54.984 54.840 -0.148 0.000 0.851 192 L CB -0.861 40.666 42.059 -0.888 0.000 0.994 192 L HN 0.313 nan 8.230 nan 0.000 0.462 193 F N 0.580 120.729 119.950 0.332 0.000 2.578 193 F HA 0.384 4.911 4.527 -0.000 0.000 0.376 193 F C 1.441 177.318 175.800 0.129 0.000 1.085 193 F CA 0.761 59.029 58.000 0.448 0.000 1.260 193 F CB 0.478 39.693 39.000 0.358 0.000 1.095 193 F HN 0.219 nan 8.300 nan 0.000 0.573 194 G N 5.487 113.640 108.800 -1.078 0.000 2.234 194 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 194 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 194 G C 0.378 174.995 174.900 -0.472 0.000 0.997 194 G CA -0.036 44.478 45.100 -0.977 0.000 0.623 194 G HN 0.759 nan 8.290 nan 0.000 0.514 195 I N 1.868 122.186 120.570 -0.419 0.000 2.752 195 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 195 I C 0.677 176.358 176.117 -0.727 0.000 1.197 195 I CA 0.548 61.426 61.300 -0.703 0.000 1.432 195 I CB 0.506 37.745 38.000 -1.268 0.000 1.359 195 I HN 0.168 nan 8.210 nan 0.000 0.571 196 E N 6.080 125.938 120.200 -0.570 0.000 1.893 196 E HA 0.010 4.360 4.350 -0.000 0.000 0.269 196 E C -0.061 176.259 176.600 -0.467 0.000 1.129 196 E CA -0.054 56.120 56.400 -0.378 0.000 0.904 196 E CB 0.408 29.958 29.700 -0.250 0.000 1.077 196 E HN 0.569 nan 8.360 nan 0.000 0.407 197 W N 1.675 122.796 121.300 -0.299 0.000 2.402 197 W HA -0.172 4.488 4.660 -0.000 0.000 0.286 197 W C 1.977 177.868 176.519 -1.047 0.000 1.221 197 W CA 0.614 57.618 57.345 -0.568 0.000 1.257 197 W CB -0.183 28.955 29.460 -0.536 0.000 1.120 197 W HN 0.470 nan 8.180 nan 0.000 0.551 198 N N 1.196 119.526 118.700 -0.616 0.000 2.609 198 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 198 N C 0.724 175.883 175.510 -0.586 0.000 1.157 198 N CA 0.938 53.500 53.050 -0.812 0.000 0.918 198 N CB -0.613 37.816 38.487 -0.096 0.000 0.978 198 N HN 0.171 nan 8.380 nan 0.000 0.448 199 K N -0.201 119.938 120.400 -0.435 0.000 2.414 199 K HA 0.303 4.622 4.320 -0.000 0.000 0.204 199 K C 0.289 176.776 176.600 -0.188 0.000 1.026 199 K CA -0.003 56.147 56.287 -0.228 0.000 1.108 199 K CB 0.602 33.007 32.500 -0.159 0.000 0.855 199 K HN 0.189 nan 8.250 nan 0.000 0.517 200 L N -1.077 119.980 121.223 -0.277 0.000 3.184 200 L HA 0.236 4.576 4.340 -0.000 0.000 0.283 200 L C 0.963 177.879 176.870 0.077 0.000 1.218 200 L CA -0.333 54.455 54.840 -0.087 0.000 1.028 200 L CB 0.085 42.107 42.059 -0.062 0.000 1.400 200 L HN 0.244 nan 8.230 nan 0.000 0.591 201 W N 1.250 122.611 121.300 0.102 0.000 2.325 201 W HA -0.192 4.468 4.660 -0.000 0.000 0.299 201 W C 1.822 178.403 176.519 0.103 0.000 1.215 201 W CA 0.722 58.128 57.345 0.102 0.000 1.244 201 W CB 0.102 29.616 29.460 0.090 0.000 1.140 201 W HN 0.204 nan 8.180 nan 0.000 0.523 202 E N -0.710 119.682 120.200 0.319 0.000 2.489 202 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 202 E C 0.191 176.914 176.600 0.204 0.000 1.057 202 E CA 0.185 56.721 56.400 0.227 0.000 0.866 202 E CB 0.129 29.933 29.700 0.173 0.000 0.916 202 E HN -0.054 nan 8.360 nan 0.000 0.500 203 T N 2.916 117.585 114.554 0.193 0.000 2.869 203 T HA 0.176 4.526 4.350 -0.000 0.000 0.295 203 T C -2.445 172.373 174.700 0.198 0.000 0.987 203 T CA -1.546 60.648 62.100 0.158 0.000 1.109 203 T CB 1.115 70.047 68.868 0.107 0.000 0.932 203 T HN -0.118 nan 8.240 nan 0.000 0.518 204 P HA 0.072 nan 4.420 nan 0.000 0.267 204 P C 0.816 178.204 177.300 0.146 0.000 1.209 204 P CA -0.369 62.852 63.100 0.201 0.000 0.763 204 P CB 0.475 32.195 31.700 0.032 0.000 0.816 205 L N 5.194 126.521 121.223 0.173 0.000 1.990 205 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 205 L C 1.890 178.805 176.870 0.075 0.000 1.072 205 L CA 2.052 56.967 54.840 0.124 0.000 0.755 205 L CB -1.073 41.063 42.059 0.127 0.000 0.889 205 L HN 0.403 nan 8.230 nan 0.000 0.432 206 E N -0.712 119.524 120.200 0.061 0.000 2.118 206 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 206 E C 2.072 178.681 176.600 0.016 0.000 0.992 206 E CA 1.644 58.062 56.400 0.029 0.000 0.804 206 E CB -0.115 29.594 29.700 0.015 0.000 0.741 206 E HN 0.649 nan 8.360 nan 0.000 0.458 207 E N 0.318 120.526 120.200 0.014 0.000 2.072 207 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 207 E C 2.054 178.662 176.600 0.013 0.000 0.982 207 E CA 0.421 56.823 56.400 0.003 0.000 0.803 207 E CB 0.002 29.699 29.700 -0.006 0.000 0.755 207 E HN 0.074 nan 8.360 nan 0.000 0.453 208 L N 1.418 122.663 121.223 0.035 0.000 2.046 208 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 208 L C 1.989 178.878 176.870 0.032 0.000 1.077 208 L CA 1.813 56.679 54.840 0.044 0.000 0.747 208 L CB -0.313 41.801 42.059 0.091 0.000 0.896 208 L HN 0.078 nan 8.230 nan 0.000 0.432 209 Q N -1.430 118.386 119.800 0.027 0.000 2.124 209 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 209 Q C 1.966 177.968 176.000 0.004 0.000 0.977 209 Q CA 2.039 57.848 55.803 0.010 0.000 0.850 209 Q CB -0.324 28.415 28.738 0.002 0.000 0.901 209 Q HN 0.529 nan 8.270 nan 0.000 0.429 210 T N 0.732 115.287 114.554 0.002 0.000 2.746 210 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 210 T C 2.103 176.798 174.700 -0.009 0.000 1.039 210 T CA 1.537 63.635 62.100 -0.004 0.000 1.142 210 T CB -0.249 68.615 68.868 -0.007 0.000 0.866 210 T HN 0.452 nan 8.240 nan 0.000 0.444 211 S N 0.917 116.611 115.700 -0.011 0.000 2.481 211 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 211 S C 1.578 176.163 174.600 -0.025 0.000 0.996 211 S CA 0.400 58.588 58.200 -0.020 0.000 0.942 211 S CB -0.301 62.883 63.200 -0.026 0.000 0.768 211 S HN 0.179 nan 8.310 nan 0.000 0.520 212 L N 1.988 123.201 121.223 -0.016 0.000 2.592 212 L HA 0.392 4.732 4.340 -0.000 0.000 0.227 212 L C 0.410 177.275 176.870 -0.009 0.000 1.127 212 L CA 0.043 54.873 54.840 -0.017 0.000 0.884 212 L CB -1.981 40.075 42.059 -0.005 0.000 1.065 212 L HN 0.403 nan 8.230 nan 0.000 0.457 213 N N -0.051 118.644 118.700 -0.010 0.000 2.758 213 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 213 N C -0.149 175.366 175.510 0.007 0.000 1.076 213 N CA 0.092 53.137 53.050 -0.008 0.000 0.696 213 N CB -0.994 37.480 38.487 -0.021 0.000 0.979 213 N HN 0.242 nan 8.380 nan 0.000 0.550 214 I N 1.194 121.773 120.570 0.014 0.000 2.330 214 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 214 I C 0.261 176.387 176.117 0.015 0.000 1.001 214 I CA -0.760 60.558 61.300 0.029 0.000 1.193 214 I CB 1.557 39.564 38.000 0.012 0.000 1.345 214 I HN -0.188 nan 8.210 nan 0.000 0.461 215 V N 7.706 127.632 119.914 0.021 0.000 2.239 215 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 215 V C -1.229 174.877 176.094 0.019 0.000 1.056 215 V CA -1.079 61.230 62.300 0.015 0.000 0.830 215 V CB -0.092 31.739 31.823 0.012 0.000 1.090 215 V HN 0.707 nan 8.190 nan 0.000 0.459 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.109 63.100 0.016 0.000 0.800 216 P CB 0.000 31.704 31.700 0.007 0.000 0.726