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 3b90_1_A DATA FIRST_RESID 119 DATA SEQUENCE SEcKPGATFE NRTVDcGGVT IGTScPNDSD KQKPLIILKN ATVKNLRISA DATA SEQUENCE SGGADGIHcD SGNcTIENVI WEDIcEDAAT NNGKTMTIVG GIAHNAKDGY DATA SEQUENCE GGKPDKVLQH NSKNSTTVVK GNFTLTGEHG KLWRSCGDCS NNGGPRFLTV DATA SEQUENCE TSATVNGTID SIAGVNRNYG DVATISGLKI KNYKEGKPPV cEEFKGVVKG DATA SEQUENCE QGSTEKYGEK WDTTNcKVSR SGVSKL 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.616 174.600 0.027 0.000 1.055 119 S CA 0.000 58.216 58.200 0.027 0.000 1.107 119 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 120 E N 0.642 120.900 120.200 0.097 0.000 2.222 120 E HA 0.601 4.957 4.350 0.010 0.000 0.272 120 E C -0.849 175.862 176.600 0.185 0.000 0.982 120 E CA -0.483 55.970 56.400 0.087 0.000 0.842 120 E CB 1.180 30.914 29.700 0.056 0.000 1.144 120 E HN 0.403 nan 8.360 nan 0.000 0.397 121 c N 5.256 123.944 118.600 0.146 0.000 2.225 121 c HA 0.572 5.148 4.570 0.010 0.000 0.328 121 c C -0.528 173.614 174.090 0.086 0.000 1.187 121 c CA -0.640 55.810 56.329 0.201 0.000 1.665 121 c CB -1.614 40.985 42.510 0.148 0.000 2.253 121 c HN 0.612 nan 8.230 nan 0.000 0.497 122 K N 2.087 122.518 120.400 0.052 0.000 2.536 122 K HA 0.617 4.943 4.320 0.010 0.000 0.269 122 K C -3.418 173.157 176.600 -0.043 0.000 0.965 122 K CA -1.779 54.508 56.287 -0.001 0.000 0.860 122 K CB 0.967 33.467 32.500 -0.000 0.000 1.423 122 K HN 0.016 nan 8.250 nan 0.000 0.438 123 P HA -0.002 nan 4.420 nan 0.000 0.262 123 P C 0.550 177.801 177.300 -0.082 0.000 1.182 123 P CA 1.632 64.692 63.100 -0.067 0.000 0.761 123 P CB 0.467 32.136 31.700 -0.052 0.000 0.795 124 G N 1.842 110.576 108.800 -0.111 0.000 2.213 124 G HA2 -0.183 3.783 3.960 0.010 0.000 0.236 124 G HA3 -0.183 3.783 3.960 0.010 0.000 0.236 124 G C 0.458 175.261 174.900 -0.162 0.000 0.991 124 G CA -0.062 44.968 45.100 -0.116 0.000 0.629 124 G HN 0.846 nan 8.290 nan 0.000 0.517 125 A N 0.213 122.901 122.820 -0.220 0.000 2.498 125 A HA 0.591 4.917 4.320 0.010 0.000 0.239 125 A C 0.535 177.803 177.584 -0.526 0.000 1.068 125 A CA 1.560 53.377 52.037 -0.367 0.000 0.766 125 A CB 0.329 19.049 19.000 -0.465 0.000 1.003 125 A HN 0.833 nan 8.150 nan 0.000 0.497 126 T N 2.876 117.144 114.554 -0.477 0.000 2.847 126 T HA 0.534 4.890 4.350 0.010 0.000 0.291 126 T C -0.762 173.752 174.700 -0.310 0.000 0.998 126 T CA 0.082 61.964 62.100 -0.364 0.000 0.967 126 T CB 0.158 68.938 68.868 -0.146 0.000 0.954 126 T HN 0.391 nan 8.240 nan 0.000 0.441 127 F N 1.938 121.890 119.950 0.002 0.000 2.443 127 F HA 0.619 5.152 4.527 0.010 0.000 0.335 127 F C 0.730 176.533 175.800 0.005 0.000 1.104 127 F CA -0.993 57.008 58.000 0.001 0.000 1.013 127 F CB 1.573 40.572 39.000 -0.001 0.000 1.136 127 F HN 0.406 nan 8.300 nan 0.000 0.470 128 E N 2.247 122.565 120.200 0.197 0.000 2.290 128 E HA 0.243 4.599 4.350 0.010 0.000 0.274 128 E C -0.928 175.718 176.600 0.076 0.000 0.889 128 E CA -0.706 55.757 56.400 0.106 0.000 0.760 128 E CB 0.934 30.676 29.700 0.069 0.000 1.206 128 E HN 0.649 nan 8.360 nan 0.000 0.419 129 N N 2.814 121.547 118.700 0.055 0.000 2.725 129 N HA -0.244 4.502 4.740 0.010 0.000 0.251 129 N C -1.116 174.408 175.510 0.022 0.000 1.031 129 N CA 1.772 54.842 53.050 0.033 0.000 0.720 129 N CB -1.258 37.245 38.487 0.026 0.000 0.930 129 N HN 0.743 nan 8.380 nan 0.000 0.543 130 R N -3.928 116.584 120.500 0.020 0.000 2.774 130 R HA 0.498 4.844 4.340 0.010 0.000 0.279 130 R C -1.533 174.744 176.300 -0.039 0.000 1.022 130 R CA -0.941 55.152 56.100 -0.013 0.000 0.855 130 R CB 0.429 30.715 30.300 -0.023 0.000 1.279 130 R HN -0.129 nan 8.270 nan 0.000 0.485 131 T N 1.193 115.703 114.554 -0.072 0.000 2.824 131 T HA 0.537 4.892 4.350 0.010 0.000 0.280 131 T C -0.821 173.766 174.700 -0.188 0.000 0.995 131 T CA -0.605 61.434 62.100 -0.101 0.000 1.009 131 T CB 1.592 70.420 68.868 -0.068 0.000 0.955 131 T HN 0.311 nan 8.240 nan 0.000 0.452 132 V N 3.207 122.950 119.914 -0.284 0.000 2.487 132 V HA 0.391 4.517 4.120 0.010 0.000 0.298 132 V C -0.463 175.470 176.094 -0.268 0.000 1.028 132 V CA -0.888 61.162 62.300 -0.417 0.000 0.860 132 V CB 1.920 33.135 31.823 -1.014 0.000 0.991 132 V HN 0.824 nan 8.190 nan 0.000 0.427 133 D N 3.114 123.397 120.400 -0.195 0.000 2.392 133 D HA 0.233 4.878 4.640 0.010 0.000 0.228 133 D C 0.577 176.812 176.300 -0.108 0.000 1.074 133 D CA -0.301 53.626 54.000 -0.121 0.000 0.838 133 D CB 1.687 42.436 40.800 -0.086 0.000 1.067 133 D HN 0.605 nan 8.370 nan 0.000 0.511 134 c N 2.519 121.067 118.600 -0.086 0.000 2.539 134 c HA 0.238 4.813 4.570 0.010 0.000 0.271 134 c C 1.835 175.902 174.090 -0.040 0.000 1.412 134 c CA 0.275 56.572 56.329 -0.053 0.000 1.729 134 c CB -1.251 41.242 42.510 -0.029 0.000 1.739 134 c HN 0.906 nan 8.230 nan 0.000 0.570 135 G N 0.352 109.127 108.800 -0.042 0.000 2.187 135 G HA2 -0.038 3.927 3.960 0.010 0.000 0.261 135 G HA3 -0.038 3.927 3.960 0.010 0.000 0.261 135 G C 0.976 175.859 174.900 -0.028 0.000 1.000 135 G CA 0.670 45.751 45.100 -0.032 0.000 0.718 135 G HN 1.550 nan 8.290 nan 0.000 0.519 136 G N -2.456 106.325 108.800 -0.032 0.000 2.159 136 G HA2 0.049 4.014 3.960 0.010 0.000 0.256 136 G HA3 0.049 4.014 3.960 0.010 0.000 0.256 136 G C 1.077 175.958 174.900 -0.032 0.000 0.977 136 G CA 1.338 46.420 45.100 -0.031 0.000 0.652 136 G HN 2.323 nan 8.290 nan 0.000 0.531 137 V N -1.372 118.524 119.914 -0.030 0.000 2.963 137 V HA 0.702 4.828 4.120 0.010 0.000 0.306 137 V C 0.611 176.683 176.094 -0.036 0.000 1.077 137 V CA 0.446 62.729 62.300 -0.027 0.000 1.124 137 V CB 1.230 33.041 31.823 -0.019 0.000 0.987 137 V HN 0.370 nan 8.190 nan 0.000 0.487 138 T N 6.588 121.122 114.554 -0.033 0.000 2.799 138 T HA 0.687 5.042 4.350 0.010 0.000 0.286 138 T C -0.002 174.676 174.700 -0.036 0.000 0.973 138 T CA -0.019 62.057 62.100 -0.040 0.000 1.035 138 T CB 0.688 69.537 68.868 -0.032 0.000 0.932 138 T HN 0.939 nan 8.240 nan 0.000 0.469 139 I N -0.416 120.127 120.570 -0.045 0.000 3.042 139 I HA 1.023 5.199 4.170 0.010 0.000 0.310 139 I C -0.127 175.963 176.117 -0.044 0.000 1.117 139 I CA -1.038 60.239 61.300 -0.040 0.000 1.003 139 I CB 2.416 40.395 38.000 -0.035 0.000 1.228 139 I HN 0.785 nan 8.210 nan 0.000 0.443 140 G N 1.099 109.875 108.800 -0.041 0.000 2.340 140 G HA2 0.444 4.410 3.960 0.010 0.000 0.298 140 G HA3 0.444 4.410 3.960 0.010 0.000 0.298 140 G C -0.687 174.186 174.900 -0.045 0.000 1.498 140 G CA 0.069 45.144 45.100 -0.042 0.000 0.847 140 G HN 1.006 nan 8.290 nan 0.000 0.594 141 T N -2.661 111.864 114.554 -0.048 0.000 3.257 141 T HA 0.776 5.132 4.350 0.010 0.000 0.176 141 T C 0.986 175.648 174.700 -0.064 0.000 0.892 141 T CA 1.249 63.320 62.100 -0.049 0.000 1.147 141 T CB 0.368 69.211 68.868 -0.041 0.000 1.840 141 T HN 2.178 nan 8.240 nan 0.000 0.375 142 S N -1.058 114.604 115.700 -0.063 0.000 2.643 142 S HA 0.611 5.087 4.470 0.010 0.000 0.270 142 S C -1.340 173.220 174.600 -0.067 0.000 1.166 142 S CA -0.634 57.514 58.200 -0.086 0.000 0.815 142 S CB 1.587 64.751 63.200 -0.060 0.000 1.139 142 S HN 1.182 nan 8.310 nan 0.000 0.472 143 c N 3.048 121.603 118.600 -0.075 0.000 3.493 143 c HA 0.565 5.141 4.570 0.010 0.000 0.228 143 c C -2.607 171.520 174.090 0.062 0.000 1.227 143 c CA -1.085 55.242 56.329 -0.002 0.000 1.291 143 c CB -0.650 41.870 42.510 0.016 0.000 1.820 143 c HN 0.827 nan 8.230 nan 0.000 0.547 144 P HA 0.186 nan 4.420 nan 0.000 0.277 144 P C -0.265 177.078 177.300 0.072 0.000 1.276 144 P CA -0.026 63.113 63.100 0.066 0.000 0.788 144 P CB 0.714 32.435 31.700 0.037 0.000 1.114 145 N N 0.415 119.153 118.700 0.062 0.000 2.994 145 N HA 0.094 4.840 4.740 0.010 0.000 0.306 145 N C -1.154 174.375 175.510 0.032 0.000 1.348 145 N CA 0.124 53.205 53.050 0.050 0.000 1.109 145 N CB -1.038 37.473 38.487 0.041 0.000 1.415 145 N HN 0.230 nan 8.380 nan 0.000 0.529 146 D N -1.230 119.188 120.400 0.030 0.000 2.620 146 D HA 0.179 4.825 4.640 0.010 0.000 0.252 146 D C 0.448 176.759 176.300 0.019 0.000 1.207 146 D CA -0.281 53.731 54.000 0.020 0.000 0.884 146 D CB 1.722 42.532 40.800 0.017 0.000 1.262 146 D HN -0.005 nan 8.370 nan 0.000 0.552 147 S N 2.319 118.028 115.700 0.015 0.000 2.428 147 S HA -0.113 4.363 4.470 0.010 0.000 0.230 147 S C 1.091 175.699 174.600 0.013 0.000 1.014 147 S CA 0.848 59.057 58.200 0.015 0.000 0.957 147 S CB 0.099 63.305 63.200 0.010 0.000 0.784 147 S HN 0.456 nan 8.310 nan 0.000 0.499 148 D N 1.132 121.537 120.400 0.009 0.000 2.218 148 D HA -0.030 4.615 4.640 0.010 0.000 0.204 148 D C 1.444 177.748 176.300 0.006 0.000 0.976 148 D CA 1.050 55.054 54.000 0.007 0.000 0.853 148 D CB 0.006 40.809 40.800 0.005 0.000 0.939 148 D HN 0.461 nan 8.370 nan 0.000 0.481 149 K N -0.303 120.101 120.400 0.007 0.000 2.402 149 K HA 0.163 4.489 4.320 0.010 0.000 0.204 149 K C 0.033 176.634 176.600 0.002 0.000 1.056 149 K CA -0.105 56.184 56.287 0.004 0.000 1.069 149 K CB 0.876 33.377 32.500 0.003 0.000 0.888 149 K HN 0.028 nan 8.250 nan 0.000 0.546 150 Q N 1.875 121.679 119.800 0.008 0.000 2.377 150 Q HA 0.187 4.532 4.340 0.010 0.000 0.249 150 Q C -0.966 175.032 176.000 -0.004 0.000 1.005 150 Q CA -0.003 55.804 55.803 0.006 0.000 0.912 150 Q CB 1.112 29.863 28.738 0.021 0.000 1.223 150 Q HN -0.032 nan 8.270 nan 0.000 0.459 151 K N 3.316 123.700 120.400 -0.028 0.000 2.098 151 K HA 0.456 4.782 4.320 0.010 0.000 0.258 151 K C -2.325 174.203 176.600 -0.120 0.000 0.973 151 K CA -2.035 54.214 56.287 -0.063 0.000 0.898 151 K CB 0.835 33.299 32.500 -0.060 0.000 1.057 151 K HN 0.337 nan 8.250 nan 0.000 0.447 152 P HA -0.011 nan 4.420 nan 0.000 0.272 152 P C 0.065 177.245 177.300 -0.199 0.000 1.223 152 P CA -0.312 62.575 63.100 -0.355 0.000 0.784 152 P CB 0.691 31.873 31.700 -0.864 0.000 0.923 153 L N 1.960 123.106 121.223 -0.130 0.000 2.095 153 L HA 0.111 4.457 4.340 0.010 0.000 0.204 153 L C 1.185 177.975 176.870 -0.134 0.000 1.080 153 L CA 1.431 56.212 54.840 -0.097 0.000 0.759 153 L CB -0.993 41.036 42.059 -0.050 0.000 0.914 153 L HN 0.366 nan 8.230 nan 0.000 0.439 154 I N -1.230 119.258 120.570 -0.137 0.000 2.647 154 I HA 0.340 4.515 4.170 0.010 0.000 0.295 154 I C -0.561 175.465 176.117 -0.150 0.000 1.078 154 I CA -0.177 61.010 61.300 -0.189 0.000 1.048 154 I CB 2.360 40.291 38.000 -0.115 0.000 1.239 154 I HN -0.207 nan 8.210 nan 0.000 0.421 155 I N 6.092 126.548 120.570 -0.190 0.000 2.406 155 I HA 0.475 4.651 4.170 0.010 0.000 0.290 155 I C -0.940 175.144 176.117 -0.054 0.000 0.999 155 I CA -0.637 60.619 61.300 -0.073 0.000 1.124 155 I CB 1.402 39.361 38.000 -0.068 0.000 1.289 155 I HN 0.221 nan 8.210 nan 0.000 0.441 156 L N 6.535 127.782 121.223 0.041 0.000 2.334 156 L HA 0.564 4.909 4.340 0.010 0.000 0.276 156 L C -0.352 176.557 176.870 0.065 0.000 1.014 156 L CA -0.746 54.142 54.840 0.080 0.000 0.815 156 L CB 1.641 43.767 42.059 0.112 0.000 1.268 156 L HN 0.500 nan 8.230 nan 0.000 0.428 157 K N 2.732 123.175 120.400 0.071 0.000 2.723 157 K HA 0.199 4.524 4.320 0.010 0.000 0.229 157 K C -0.610 176.021 176.600 0.053 0.000 1.022 157 K CA -0.584 55.734 56.287 0.051 0.000 1.045 157 K CB 1.041 33.565 32.500 0.040 0.000 1.227 157 K HN 0.595 nan 8.250 nan 0.000 0.516 158 N N 1.159 119.885 118.700 0.043 0.000 2.740 158 N HA -0.241 4.505 4.740 0.010 0.000 0.248 158 N C -1.368 174.168 175.510 0.044 0.000 1.062 158 N CA 1.005 54.077 53.050 0.036 0.000 0.704 158 N CB -0.368 38.136 38.487 0.028 0.000 0.968 158 N HN 0.722 nan 8.380 nan 0.000 0.547 159 A N -1.221 121.636 122.820 0.061 0.000 2.524 159 A HA 0.882 5.208 4.320 0.010 0.000 0.286 159 A C -0.349 177.272 177.584 0.062 0.000 1.203 159 A CA -0.200 51.879 52.037 0.070 0.000 0.736 159 A CB 1.628 20.707 19.000 0.133 0.000 1.322 159 A HN 0.169 nan 8.150 nan 0.000 0.424 160 T N 0.073 114.652 114.554 0.040 0.000 2.886 160 T HA 0.571 4.926 4.350 0.010 0.000 0.292 160 T C -1.414 173.285 174.700 -0.002 0.000 1.012 160 T CA -0.353 61.760 62.100 0.023 0.000 0.982 160 T CB 1.426 70.291 68.868 -0.006 0.000 1.018 160 T HN 1.318 nan 8.240 nan 0.000 0.451 161 V N 4.099 124.032 119.914 0.032 0.000 2.604 161 V HA 0.896 5.022 4.120 0.010 0.000 0.305 161 V C -1.368 174.719 176.094 -0.010 0.000 1.043 161 V CA -0.665 61.645 62.300 0.016 0.000 0.888 161 V CB 1.483 33.400 31.823 0.157 0.000 0.995 161 V HN 0.977 nan 8.190 nan 0.000 0.429 162 K N 3.189 123.562 120.400 -0.045 0.000 2.536 162 K HA 0.583 4.909 4.320 0.010 0.000 0.269 162 K C -0.438 176.133 176.600 -0.048 0.000 0.965 162 K CA -0.676 55.588 56.287 -0.039 0.000 0.860 162 K CB 1.432 33.911 32.500 -0.036 0.000 1.423 162 K HN 0.680 nan 8.250 nan 0.000 0.438 163 N N 0.219 118.895 118.700 -0.041 0.000 2.614 163 N HA -0.227 4.519 4.740 0.010 0.000 0.276 163 N C -1.571 173.904 175.510 -0.058 0.000 1.119 163 N CA 0.525 53.550 53.050 -0.042 0.000 0.742 163 N CB -0.855 37.612 38.487 -0.033 0.000 0.900 163 N HN 0.509 nan 8.380 nan 0.000 0.549 164 L N 0.297 121.467 121.223 -0.089 0.000 2.431 164 L HA 0.592 4.938 4.340 0.010 0.000 0.266 164 L C -0.784 175.986 176.870 -0.167 0.000 0.978 164 L CA -0.612 54.161 54.840 -0.112 0.000 0.822 164 L CB 1.894 43.886 42.059 -0.112 0.000 1.310 164 L HN 0.176 nan 8.230 nan 0.000 0.409 165 R N 4.455 124.874 120.500 -0.135 0.000 2.637 165 R HA 0.766 5.112 4.340 0.010 0.000 0.291 165 R C -1.245 174.967 176.300 -0.146 0.000 0.963 165 R CA -0.579 55.436 56.100 -0.142 0.000 0.901 165 R CB 1.962 32.218 30.300 -0.074 0.000 1.160 165 R HN 0.596 nan 8.270 nan 0.000 0.457 166 I N 1.837 122.307 120.570 -0.167 0.000 2.436 166 I HA 0.212 4.388 4.170 0.010 0.000 0.289 166 I C 0.355 176.454 176.117 -0.029 0.000 1.010 166 I CA -0.707 60.524 61.300 -0.114 0.000 1.098 166 I CB 2.058 39.955 38.000 -0.171 0.000 1.266 166 I HN 0.693 nan 8.210 nan 0.000 0.434 167 S N 4.332 120.018 115.700 -0.022 0.000 2.576 167 S HA 0.213 4.689 4.470 0.010 0.000 0.272 167 S C 1.296 175.907 174.600 0.018 0.000 1.352 167 S CA -0.018 58.176 58.200 -0.009 0.000 1.021 167 S CB 1.356 64.535 63.200 -0.034 0.000 0.887 167 S HN 0.760 nan 8.310 nan 0.000 0.542 168 A N 1.774 124.611 122.820 0.028 0.000 1.933 168 A HA -0.005 4.321 4.320 0.010 0.000 0.218 168 A C 2.157 179.723 177.584 -0.029 0.000 1.175 168 A CA 1.572 53.659 52.037 0.084 0.000 0.628 168 A CB -1.186 17.895 19.000 0.134 0.000 0.814 168 A HN 1.463 nan 8.150 nan 0.000 0.444 169 S N -1.748 113.798 115.700 -0.257 0.000 2.583 169 S HA 0.465 4.940 4.470 0.010 0.000 0.239 169 S C 0.730 175.120 174.600 -0.350 0.000 0.966 169 S CA 0.339 58.131 58.200 -0.680 0.000 0.973 169 S CB 0.037 62.742 63.200 -0.825 0.000 0.794 169 S HN 0.892 nan 8.310 nan 0.000 0.463 170 G N -0.249 108.457 108.800 -0.156 0.000 5.021 170 G HA2 0.467 4.433 3.960 0.010 0.000 0.254 170 G HA3 0.467 4.433 3.960 0.010 0.000 0.254 170 G C 0.707 175.600 174.900 -0.012 0.000 0.932 170 G CA 0.010 45.059 45.100 -0.084 0.000 0.743 170 G HN 0.438 nan 8.290 nan 0.000 0.441 171 G N 0.303 109.126 108.800 0.038 0.000 2.534 171 G HA2 0.335 4.301 3.960 0.010 0.000 0.217 171 G HA3 0.335 4.301 3.960 0.010 0.000 0.217 171 G C 1.521 176.479 174.900 0.098 0.000 1.128 171 G CA 1.529 46.701 45.100 0.120 0.000 0.784 171 G HN 1.493 nan 8.290 nan 0.000 0.542 172 A N 0.665 123.514 122.820 0.049 0.000 5.324 172 A HA -0.369 3.956 4.320 0.010 0.000 0.337 172 A C 1.251 178.864 177.584 0.048 0.000 1.730 172 A CA 2.071 54.125 52.037 0.029 0.000 0.711 172 A CB -1.376 17.622 19.000 -0.004 0.000 1.434 172 A HN 0.466 nan 8.150 nan 0.000 0.400 173 D N 0.103 120.518 120.400 0.024 0.000 2.559 173 D HA 0.455 5.101 4.640 0.010 0.000 0.234 173 D C 0.997 177.337 176.300 0.067 0.000 1.226 173 D CA 2.009 56.035 54.000 0.044 0.000 0.830 173 D CB -0.509 40.303 40.800 0.021 0.000 1.028 173 D HN 1.713 nan 8.370 nan 0.000 0.492 174 G N 0.563 109.440 108.800 0.127 0.000 2.574 174 G HA2 -0.291 3.675 3.960 0.010 0.000 0.286 174 G HA3 -0.291 3.675 3.960 0.010 0.000 0.286 174 G C -0.019 174.978 174.900 0.162 0.000 1.212 174 G CA 0.200 45.450 45.100 0.250 0.000 0.979 174 G HN 0.327 nan 8.290 nan 0.000 0.557 175 I N 0.910 121.635 120.570 0.258 0.000 2.465 175 I HA 0.394 4.569 4.170 0.010 0.000 0.291 175 I C -0.097 176.183 176.117 0.271 0.000 1.014 175 I CA -0.566 60.848 61.300 0.190 0.000 1.093 175 I CB 1.875 40.019 38.000 0.241 0.000 1.267 175 I HN 0.498 nan 8.210 nan 0.000 0.431 176 H N 4.296 123.394 119.070 0.047 0.000 2.459 176 H HA 0.249 4.810 4.556 0.009 0.000 0.332 176 H C -0.742 174.596 175.328 0.017 0.000 1.094 176 H CA -0.689 55.373 56.048 0.023 0.000 1.224 176 H CB 2.277 32.041 29.762 0.003 0.000 1.449 176 H HN 0.564 nan 8.280 nan 0.000 0.484 177 c N 5.279 123.937 118.600 0.098 0.000 2.185 177 c HA 0.147 4.723 4.570 0.010 0.000 0.357 177 c C 0.694 174.791 174.090 0.011 0.000 1.053 177 c CA -0.755 55.603 56.329 0.048 0.000 1.552 177 c CB -1.552 40.968 42.510 0.016 0.000 1.679 177 c HN 0.792 nan 8.230 nan 0.000 0.453 178 D N 1.666 122.086 120.400 0.032 0.000 2.349 178 D HA 0.100 4.746 4.640 0.010 0.000 0.224 178 D C 0.592 176.894 176.300 0.004 0.000 1.029 178 D CA 1.009 55.014 54.000 0.007 0.000 0.879 178 D CB 0.465 41.285 40.800 0.033 0.000 0.906 178 D HN 0.598 nan 8.370 nan 0.000 0.528 179 S N -1.361 114.346 115.700 0.011 0.000 2.556 179 S HA 0.490 4.965 4.470 0.010 0.000 0.280 179 S C 0.221 174.830 174.600 0.015 0.000 1.141 179 S CA 0.011 58.217 58.200 0.011 0.000 0.883 179 S CB 1.071 64.281 63.200 0.015 0.000 1.103 179 S HN 0.320 nan 8.310 nan 0.000 0.453 180 G N 4.295 113.102 108.800 0.013 0.000 2.574 180 G HA2 -0.225 3.740 3.960 0.010 0.000 0.282 180 G HA3 -0.225 3.740 3.960 0.010 0.000 0.282 180 G C -0.786 174.122 174.900 0.013 0.000 1.257 180 G CA 0.108 45.217 45.100 0.015 0.000 0.956 180 G HN 0.964 nan 8.290 nan 0.000 0.560 181 N N 0.124 118.832 118.700 0.014 0.000 2.438 181 N HA 0.548 5.294 4.740 0.010 0.000 0.282 181 N C -0.386 175.134 175.510 0.017 0.000 1.037 181 N CA 0.142 53.199 53.050 0.012 0.000 0.942 181 N CB 1.198 39.691 38.487 0.010 0.000 1.136 181 N HN 0.770 nan 8.380 nan 0.000 0.481 182 c N 0.521 119.130 118.600 0.015 0.000 2.712 182 c HA 0.685 5.261 4.570 0.010 0.000 0.308 182 c C 0.128 174.231 174.090 0.021 0.000 1.201 182 c CA -0.624 55.721 56.329 0.027 0.000 1.554 182 c CB 1.795 44.327 42.510 0.037 0.000 2.117 182 c HN 0.590 nan 8.230 nan 0.000 0.480 183 T N 2.297 116.868 114.554 0.029 0.000 2.881 183 T HA 0.599 4.955 4.350 0.010 0.000 0.290 183 T C -0.773 173.949 174.700 0.037 0.000 1.000 183 T CA -0.157 61.956 62.100 0.022 0.000 0.978 183 T CB 0.810 69.686 68.868 0.012 0.000 0.997 183 T HN 0.492 nan 8.240 nan 0.000 0.443 184 I N 2.894 123.487 120.570 0.039 0.000 2.464 184 I HA 0.345 4.521 4.170 0.010 0.000 0.277 184 I C 0.086 176.233 176.117 0.050 0.000 1.040 184 I CA -0.556 60.782 61.300 0.062 0.000 1.153 184 I CB 1.205 39.276 38.000 0.120 0.000 1.274 184 I HN 0.557 nan 8.210 nan 0.000 0.469 185 E N 5.871 126.091 120.200 0.034 0.000 2.166 185 E HA 0.229 4.585 4.350 0.010 0.000 0.275 185 E C 0.027 176.646 176.600 0.032 0.000 0.941 185 E CA -0.638 55.784 56.400 0.036 0.000 0.784 185 E CB 0.944 30.656 29.700 0.020 0.000 1.115 185 E HN 0.514 nan 8.360 nan 0.000 0.399 186 N N 2.492 121.232 118.700 0.066 0.000 2.688 186 N HA -0.167 4.579 4.740 0.010 0.000 0.258 186 N C -1.898 173.616 175.510 0.006 0.000 1.016 186 N CA 0.655 53.742 53.050 0.060 0.000 0.747 186 N CB -0.675 37.832 38.487 0.033 0.000 0.895 186 N HN 0.215 nan 8.380 nan 0.000 0.543 187 V N 2.411 122.323 119.914 -0.004 0.000 2.513 187 V HA 0.550 4.676 4.120 0.010 0.000 0.299 187 V C 0.756 176.724 176.094 -0.210 0.000 1.035 187 V CA -0.680 61.466 62.300 -0.256 0.000 0.889 187 V CB 1.797 33.283 31.823 -0.561 0.000 0.988 187 V HN 0.217 nan 8.190 nan 0.000 0.440 188 I N 3.562 123.971 120.570 -0.269 0.000 2.406 188 I HA 0.371 4.547 4.170 0.010 0.000 0.290 188 I C -0.841 175.214 176.117 -0.103 0.000 0.999 188 I CA -0.363 60.925 61.300 -0.021 0.000 1.124 188 I CB 1.682 39.699 38.000 0.028 0.000 1.289 188 I HN 0.513 nan 8.210 nan 0.000 0.441 189 W N 6.074 127.468 121.300 0.158 0.000 2.278 189 W HA 0.313 4.976 4.660 0.005 0.000 0.317 189 W C 0.733 177.349 176.519 0.161 0.000 1.030 189 W CA -0.439 56.999 57.345 0.154 0.000 1.334 189 W CB 1.289 30.866 29.460 0.193 0.000 1.215 189 W HN 0.693 nan 8.180 nan 0.000 0.405 190 E N 1.077 121.435 120.200 0.263 0.000 2.204 190 E HA -0.179 4.177 4.350 0.010 0.000 0.195 190 E C 0.135 176.889 176.600 0.258 0.000 0.990 190 E CA 1.180 57.686 56.400 0.177 0.000 0.821 190 E CB 0.301 30.049 29.700 0.079 0.000 0.750 190 E HN 0.143 nan 8.360 nan 0.000 0.477 191 D N -0.541 120.049 120.400 0.316 0.000 2.296 191 D HA 0.095 4.741 4.640 0.010 0.000 0.224 191 D C -0.941 175.519 176.300 0.267 0.000 1.324 191 D CA -0.250 53.941 54.000 0.319 0.000 0.940 191 D CB 0.211 41.198 40.800 0.313 0.000 1.492 191 D HN -0.077 nan 8.370 nan 0.000 0.531 192 I N 2.438 123.146 120.570 0.229 0.000 2.826 192 I HA -0.121 4.055 4.170 0.010 0.000 0.295 192 I C 1.953 178.152 176.117 0.138 0.000 1.213 192 I CA 0.002 61.407 61.300 0.173 0.000 1.436 192 I CB 0.689 38.723 38.000 0.057 0.000 1.348 192 I HN 0.483 nan 8.210 nan 0.000 0.570 193 c N 5.661 124.348 118.600 0.146 0.000 5.412 193 c HA -0.026 4.550 4.570 0.010 0.000 0.280 193 c C 2.450 176.588 174.090 0.080 0.000 1.421 193 c CA 0.578 56.978 56.329 0.119 0.000 1.753 193 c CB -0.270 42.306 42.510 0.109 0.000 2.047 193 c HN 0.973 nan 8.230 nan 0.000 0.531 194 E N 0.460 120.702 120.200 0.071 0.000 2.057 194 E HA 0.060 4.416 4.350 0.010 0.000 0.190 194 E C -0.553 176.067 176.600 0.034 0.000 0.969 194 E CA 1.349 57.778 56.400 0.048 0.000 0.812 194 E CB 0.194 29.925 29.700 0.052 0.000 0.777 194 E HN 0.900 nan 8.360 nan 0.000 0.455 195 D N -2.892 117.532 120.400 0.040 0.000 2.653 195 D HA 0.336 4.982 4.640 0.010 0.000 0.258 195 D C -0.191 176.097 176.300 -0.020 0.000 1.252 195 D CA -0.137 53.864 54.000 0.002 0.000 0.777 195 D CB 0.784 41.584 40.800 0.001 0.000 1.339 195 D HN 0.011 nan 8.370 nan 0.000 0.422 196 A N 0.323 123.036 122.820 -0.178 0.000 1.843 196 A HA 0.594 4.919 4.320 0.010 0.000 0.213 196 A C 1.010 178.573 177.584 -0.035 0.000 1.202 196 A CA 1.548 53.311 52.037 -0.456 0.000 0.607 196 A CB -0.559 17.707 19.000 -1.224 0.000 0.847 196 A HN 1.068 nan 8.150 nan 0.000 0.445 197 A N -2.029 120.764 122.820 -0.046 0.000 2.539 197 A HA 0.645 4.971 4.320 0.010 0.000 0.296 197 A C -0.733 176.886 177.584 0.059 0.000 1.073 197 A CA -0.277 51.822 52.037 0.104 0.000 0.700 197 A CB 1.129 20.191 19.000 0.103 0.000 1.296 197 A HN 0.158 nan 8.150 nan 0.000 0.405 198 T N 1.917 116.522 114.554 0.084 0.000 2.841 198 T HA 0.365 4.720 4.350 0.010 0.000 0.285 198 T C -0.622 174.033 174.700 -0.074 0.000 0.991 198 T CA -0.478 61.605 62.100 -0.028 0.000 0.966 198 T CB 1.003 69.773 68.868 -0.163 0.000 0.962 198 T HN 0.572 nan 8.240 nan 0.000 0.438 199 N N 2.596 121.231 118.700 -0.108 0.000 2.469 199 N HA 0.227 4.973 4.740 0.010 0.000 0.239 199 N C -0.059 175.347 175.510 -0.173 0.000 1.053 199 N CA -0.311 52.629 53.050 -0.183 0.000 0.937 199 N CB 0.063 38.312 38.487 -0.397 0.000 1.163 199 N HN 0.585 nan 8.380 nan 0.000 0.509 200 N N 1.016 119.641 118.700 -0.125 0.000 2.235 200 N HA 0.234 4.980 4.740 0.010 0.000 0.231 200 N C 0.402 175.880 175.510 -0.053 0.000 1.177 200 N CA -0.521 52.474 53.050 -0.092 0.000 0.874 200 N CB 1.069 39.486 38.487 -0.116 0.000 1.097 200 N HN 0.478 nan 8.380 nan 0.000 0.518 201 G N 0.313 109.079 108.800 -0.057 0.000 3.135 201 G HA2 0.144 4.110 3.960 0.010 0.000 0.159 201 G HA3 0.144 4.110 3.960 0.010 0.000 0.159 201 G C 0.477 175.372 174.900 -0.009 0.000 1.244 201 G CA -0.054 45.031 45.100 -0.024 0.000 0.965 201 G HN -0.099 nan 8.290 nan 0.000 0.599 202 K N -1.525 118.879 120.400 0.006 0.000 2.190 202 K HA 0.286 4.612 4.320 0.010 0.000 0.202 202 K C 0.201 176.819 176.600 0.030 0.000 1.045 202 K CA 0.933 57.239 56.287 0.031 0.000 0.976 202 K CB 0.286 32.804 32.500 0.030 0.000 0.849 202 K HN 0.393 nan 8.250 nan 0.000 0.468 203 T N 0.515 115.073 114.554 0.007 0.000 2.991 203 T HA 0.393 4.749 4.350 0.010 0.000 0.303 203 T C -1.317 173.372 174.700 -0.017 0.000 1.015 203 T CA -0.534 61.567 62.100 0.002 0.000 1.007 203 T CB 1.503 70.377 68.868 0.010 0.000 1.034 203 T HN 0.115 nan 8.240 nan 0.000 0.446 204 M N 3.101 122.681 119.600 -0.034 0.000 2.134 204 M HA 0.460 4.945 4.480 0.010 0.000 0.310 204 M C -1.162 175.121 176.300 -0.027 0.000 0.966 204 M CA -0.300 54.982 55.300 -0.030 0.000 0.922 204 M CB 1.063 33.633 32.600 -0.050 0.000 1.537 204 M HN 0.515 nan 8.290 nan 0.000 0.424 205 T N 5.767 120.309 114.554 -0.020 0.000 2.758 205 T HA 0.509 4.865 4.350 0.010 0.000 0.285 205 T C -0.326 174.351 174.700 -0.039 0.000 0.981 205 T CA -0.519 61.565 62.100 -0.028 0.000 0.965 205 T CB 0.785 69.644 68.868 -0.015 0.000 0.927 205 T HN 0.438 nan 8.240 nan 0.000 0.448 206 I N 4.270 124.791 120.570 -0.081 0.000 2.307 206 I HA 0.293 4.469 4.170 0.010 0.000 0.289 206 I C -0.120 175.960 176.117 -0.062 0.000 1.021 206 I CA -0.819 60.397 61.300 -0.139 0.000 1.224 206 I CB 0.919 38.683 38.000 -0.394 0.000 1.376 206 I HN 0.325 nan 8.210 nan 0.000 0.470 207 V N 6.507 126.421 119.914 -0.001 0.000 2.293 207 V HA 0.680 4.806 4.120 0.010 0.000 0.275 207 V C 0.829 176.986 176.094 0.105 0.000 1.021 207 V CA -0.104 62.225 62.300 0.047 0.000 0.815 207 V CB 0.485 32.328 31.823 0.033 0.000 1.025 207 V HN 1.099 nan 8.190 nan 0.000 0.448 208 G N 3.997 112.899 108.800 0.169 0.000 2.645 208 G HA2 0.338 4.304 3.960 0.010 0.000 0.246 208 G HA3 0.338 4.304 3.960 0.010 0.000 0.246 208 G C 0.443 175.568 174.900 0.374 0.000 1.322 208 G CA -0.241 44.997 45.100 0.230 0.000 0.898 208 G HN 2.383 nan 8.290 nan 0.000 0.573 209 G N -2.318 106.670 108.800 0.314 0.000 2.712 209 G HA2 0.363 4.329 3.960 0.010 0.000 0.683 209 G HA3 0.363 4.329 3.960 0.010 0.000 0.683 209 G C -0.609 174.539 174.900 0.413 0.000 1.320 209 G CA 0.053 45.386 45.100 0.388 0.000 0.847 209 G HN 1.786 nan 8.290 nan 0.000 0.553 210 I N 0.171 120.981 120.570 0.401 0.000 2.619 210 I HA 0.672 4.848 4.170 0.010 0.000 0.292 210 I C 0.308 176.696 176.117 0.451 0.000 1.100 210 I CA -0.814 60.628 61.300 0.236 0.000 1.043 210 I CB 2.306 40.406 38.000 0.167 0.000 1.239 210 I HN 1.211 nan 8.210 nan 0.000 0.420 211 A N 4.269 127.221 122.820 0.220 0.000 2.363 211 A HA 0.568 4.894 4.320 0.010 0.000 0.296 211 A C -1.130 176.665 177.584 0.352 0.000 1.237 211 A CA -0.357 51.905 52.037 0.376 0.000 0.773 211 A CB 0.269 19.383 19.000 0.190 0.000 1.153 211 A HN 0.831 nan 8.150 nan 0.000 0.473 212 H N 2.269 121.522 119.070 0.305 0.000 2.472 212 H HA 0.718 5.279 4.556 0.008 0.000 0.335 212 H C -0.364 175.011 175.328 0.078 0.000 1.136 212 H CA -0.013 56.165 56.048 0.217 0.000 1.264 212 H CB 0.898 30.751 29.762 0.152 0.000 1.486 212 H HN 0.648 nan 8.280 nan 0.000 0.517 213 N N 1.823 120.106 118.700 -0.694 0.000 2.710 213 N HA 0.628 5.374 4.740 0.010 0.000 0.257 213 N C -2.058 173.066 175.510 -0.644 0.000 1.327 213 N CA 0.023 52.733 53.050 -0.567 0.000 0.861 213 N CB 2.210 40.204 38.487 -0.822 0.000 1.532 213 N HN 0.836 nan 8.380 nan 0.000 0.499 214 A N 0.761 123.405 122.820 -0.293 0.000 2.594 214 A HA 0.537 4.863 4.320 0.010 0.000 0.295 214 A C -1.266 176.252 177.584 -0.110 0.000 1.071 214 A CA -0.860 51.066 52.037 -0.184 0.000 0.685 214 A CB 1.016 19.998 19.000 -0.030 0.000 1.285 214 A HN 0.632 nan 8.150 nan 0.000 0.405 215 K N 0.742 121.091 120.400 -0.085 0.000 2.412 215 K HA 0.414 4.739 4.320 0.010 0.000 0.281 215 K C -0.746 175.820 176.600 -0.058 0.000 1.027 215 K CA 0.743 56.992 56.287 -0.062 0.000 0.989 215 K CB 0.317 32.791 32.500 -0.044 0.000 0.935 215 K HN 0.590 nan 8.250 nan 0.000 0.475 216 D N 0.475 120.835 120.400 -0.066 0.000 3.090 216 D HA -0.132 4.514 4.640 0.010 0.000 0.215 216 D C 0.431 176.649 176.300 -0.136 0.000 1.140 216 D CA 1.628 55.576 54.000 -0.086 0.000 0.937 216 D CB -0.933 39.826 40.800 -0.067 0.000 1.108 216 D HN 0.868 nan 8.370 nan 0.000 0.420 217 G N -1.374 107.353 108.800 -0.122 0.000 2.574 217 G HA2 0.500 4.465 3.960 0.010 0.000 0.248 217 G HA3 0.500 4.465 3.960 0.010 0.000 0.248 217 G C -0.567 174.184 174.900 -0.248 0.000 1.422 217 G CA -0.652 44.353 45.100 -0.158 0.000 1.051 217 G HN 0.167 nan 8.290 nan 0.000 0.560 218 Y N -0.501 119.816 120.300 0.029 0.000 2.304 218 Y HA 0.421 4.976 4.550 0.009 0.000 0.328 218 Y C 1.263 177.176 175.900 0.021 0.000 1.123 218 Y CA 1.090 59.207 58.100 0.027 0.000 1.218 218 Y CB 1.694 40.178 38.460 0.039 0.000 1.207 218 Y HN 0.877 nan 8.280 nan 0.000 0.495 219 G N 1.536 110.434 108.800 0.164 0.000 2.141 219 G HA2 0.070 4.036 3.960 0.010 0.000 0.231 219 G HA3 0.070 4.036 3.960 0.010 0.000 0.231 219 G C 0.538 175.461 174.900 0.040 0.000 0.984 219 G CA -0.026 45.132 45.100 0.096 0.000 0.660 219 G HN 1.655 nan 8.290 nan 0.000 0.525 220 G N -0.210 108.598 108.800 0.013 0.000 2.553 220 G HA2 -0.033 3.933 3.960 0.010 0.000 0.242 220 G HA3 -0.033 3.933 3.960 0.010 0.000 0.242 220 G C 0.119 175.005 174.900 -0.024 0.000 1.277 220 G CA 0.704 45.797 45.100 -0.011 0.000 0.910 220 G HN 1.461 nan 8.290 nan 0.000 0.576 221 K N 1.472 121.857 120.400 -0.024 0.000 2.416 221 K HA 0.383 4.709 4.320 0.010 0.000 0.283 221 K C -1.991 174.590 176.600 -0.032 0.000 1.037 221 K CA -0.650 55.619 56.287 -0.030 0.000 0.995 221 K CB 0.154 32.641 32.500 -0.022 0.000 0.938 221 K HN 0.255 nan 8.250 nan 0.000 0.475 222 P HA -0.053 nan 4.420 nan 0.000 0.261 222 P C -0.923 176.363 177.300 -0.024 0.000 1.173 222 P CA 0.251 63.313 63.100 -0.064 0.000 0.760 222 P CB 0.719 32.349 31.700 -0.117 0.000 0.783 223 D N 1.445 121.840 120.400 -0.009 0.000 3.368 223 D HA 0.292 4.938 4.640 0.010 0.000 0.189 223 D C -0.475 175.838 176.300 0.020 0.000 1.279 223 D CA -0.161 53.839 54.000 0.000 0.000 1.206 223 D CB 0.415 41.207 40.800 -0.014 0.000 1.136 223 D HN 0.038 nan 8.370 nan 0.000 0.490 224 K N -0.078 120.320 120.400 -0.003 0.000 2.185 224 K HA 0.382 4.708 4.320 0.010 0.000 0.271 224 K C 0.740 177.346 176.600 0.009 0.000 1.013 224 K CA -0.278 56.006 56.287 -0.005 0.000 0.943 224 K CB 1.897 34.361 32.500 -0.059 0.000 0.998 224 K HN -0.004 nan 8.250 nan 0.000 0.468 225 V N 1.429 121.355 119.914 0.020 0.000 2.403 225 V HA 0.075 4.201 4.120 0.010 0.000 0.239 225 V C 0.513 176.571 176.094 -0.060 0.000 1.041 225 V CA 0.630 62.918 62.300 -0.021 0.000 1.051 225 V CB -0.174 31.660 31.823 0.019 0.000 0.704 225 V HN 0.500 nan 8.190 nan 0.000 0.472 226 L N 1.656 122.886 121.223 0.011 0.000 2.272 226 L HA 0.580 4.926 4.340 0.010 0.000 0.289 226 L C -0.509 176.352 176.870 -0.015 0.000 1.032 226 L CA -0.220 54.646 54.840 0.044 0.000 0.810 226 L CB 1.277 43.465 42.059 0.214 0.000 1.205 226 L HN 0.212 nan 8.230 nan 0.000 0.422 227 Q N 2.712 122.486 119.800 -0.044 0.000 2.307 227 Q HA 0.304 4.650 4.340 0.010 0.000 0.262 227 Q C -1.310 174.651 176.000 -0.064 0.000 0.961 227 Q CA -0.257 55.478 55.803 -0.113 0.000 0.882 227 Q CB 1.143 29.827 28.738 -0.091 0.000 1.264 227 Q HN 0.542 nan 8.270 nan 0.000 0.446 228 H N 3.273 122.183 119.070 -0.267 0.000 2.800 228 H HA 0.422 4.984 4.556 0.009 0.000 0.322 228 H C -0.503 174.721 175.328 -0.175 0.000 0.979 228 H CA -0.283 55.677 56.048 -0.147 0.000 1.277 228 H CB 0.941 30.673 29.762 -0.050 0.000 1.484 228 H HN 0.879 nan 8.280 nan 0.000 0.512 229 N N 1.741 120.523 118.700 0.137 0.000 2.397 229 N HA -0.016 4.730 4.740 0.010 0.000 0.190 229 N C 0.100 175.648 175.510 0.065 0.000 1.099 229 N CA 0.059 53.127 53.050 0.031 0.000 0.876 229 N CB 0.650 39.104 38.487 -0.055 0.000 1.143 229 N HN 0.443 nan 8.380 nan 0.000 0.468 230 S N 0.764 116.540 115.700 0.126 0.000 2.596 230 S HA 0.213 4.689 4.470 0.010 0.000 0.260 230 S C -0.024 174.648 174.600 0.120 0.000 1.336 230 S CA -0.297 57.953 58.200 0.085 0.000 0.993 230 S CB 0.971 64.202 63.200 0.052 0.000 0.923 230 S HN 0.044 nan 8.310 nan 0.000 0.567 231 K N 0.227 120.661 120.400 0.057 0.000 2.221 231 K HA 0.391 4.717 4.320 0.010 0.000 0.243 231 K C -0.111 176.540 176.600 0.085 0.000 0.968 231 K CA -0.874 55.426 56.287 0.022 0.000 0.846 231 K CB 0.491 32.964 32.500 -0.045 0.000 1.141 231 K HN 0.684 nan 8.250 nan 0.000 0.434 232 N N 0.677 119.431 118.700 0.089 0.000 2.716 232 N HA -0.192 4.554 4.740 0.010 0.000 0.250 232 N C -1.375 174.294 175.510 0.264 0.000 1.033 232 N CA 0.945 54.117 53.050 0.204 0.000 0.727 232 N CB -0.891 37.686 38.487 0.149 0.000 0.950 232 N HN 0.650 nan 8.380 nan 0.000 0.541 233 S N -2.570 113.325 115.700 0.326 0.000 2.715 233 S HA 0.855 5.330 4.470 0.010 0.000 0.307 233 S C -0.303 174.598 174.600 0.503 0.000 1.119 233 S CA -0.627 57.775 58.200 0.337 0.000 0.937 233 S CB 2.325 65.683 63.200 0.262 0.000 1.150 233 S HN 0.120 nan 8.310 nan 0.000 0.521 234 T N 1.453 116.208 114.554 0.335 0.000 2.921 234 T HA 0.574 4.930 4.350 0.010 0.000 0.297 234 T C -1.023 173.766 174.700 0.148 0.000 1.013 234 T CA -0.485 61.809 62.100 0.323 0.000 0.990 234 T CB 1.723 70.694 68.868 0.172 0.000 1.023 234 T HN 0.659 nan 8.240 nan 0.000 0.447 235 T N 2.631 117.282 114.554 0.162 0.000 2.795 235 T HA 0.603 4.959 4.350 0.010 0.000 0.282 235 T C -0.307 174.352 174.700 -0.069 0.000 0.980 235 T CA -0.502 61.616 62.100 0.029 0.000 1.012 235 T CB 1.058 70.014 68.868 0.147 0.000 0.936 235 T HN 0.346 nan 8.240 nan 0.000 0.457 236 V N 3.983 123.860 119.914 -0.062 0.000 2.487 236 V HA 0.474 4.600 4.120 0.010 0.000 0.298 236 V C -0.415 175.635 176.094 -0.074 0.000 1.028 236 V CA -0.744 61.514 62.300 -0.071 0.000 0.860 236 V CB 1.967 33.765 31.823 -0.042 0.000 0.991 236 V HN 0.691 nan 8.190 nan 0.000 0.427 237 V N 6.637 126.510 119.914 -0.069 0.000 2.350 237 V HA 0.576 4.702 4.120 0.010 0.000 0.285 237 V C 0.063 176.163 176.094 0.010 0.000 1.014 237 V CA -0.546 61.736 62.300 -0.031 0.000 0.831 237 V CB 1.200 33.027 31.823 0.006 0.000 1.000 237 V HN 1.011 nan 8.190 nan 0.000 0.433 238 K N 2.450 122.866 120.400 0.028 0.000 2.318 238 K HA 0.779 5.104 4.320 0.010 0.000 0.265 238 K C 0.636 177.279 176.600 0.071 0.000 1.055 238 K CA -0.354 55.956 56.287 0.039 0.000 0.896 238 K CB 1.657 34.166 32.500 0.016 0.000 1.479 238 K HN 0.931 nan 8.250 nan 0.000 0.449 239 G N 0.826 109.662 108.800 0.059 0.000 2.179 239 G HA2 -0.339 3.626 3.960 0.010 0.000 0.257 239 G HA3 -0.339 3.626 3.960 0.010 0.000 0.257 239 G C 0.159 175.117 174.900 0.098 0.000 1.010 239 G CA 0.792 45.934 45.100 0.071 0.000 0.736 239 G HN 0.921 nan 8.290 nan 0.000 0.513 240 N N -2.260 116.498 118.700 0.096 0.000 2.756 240 N HA -0.199 4.547 4.740 0.010 0.000 0.248 240 N C 0.128 175.721 175.510 0.138 0.000 1.062 240 N CA 1.090 54.194 53.050 0.091 0.000 0.696 240 N CB -1.595 36.926 38.487 0.056 0.000 0.946 240 N HN 1.177 nan 8.380 nan 0.000 0.548 241 F N 1.003 120.972 119.950 0.031 0.000 2.602 241 F HA 0.241 4.771 4.527 0.004 0.000 0.385 241 F C 0.572 176.392 175.800 0.032 0.000 1.063 241 F CA 0.200 58.230 58.000 0.050 0.000 1.233 241 F CB 0.343 39.369 39.000 0.043 0.000 1.067 241 F HN 0.112 nan 8.300 nan 0.000 0.564 242 T N 7.788 122.065 114.554 -0.461 0.000 2.855 242 T HA 0.560 4.916 4.350 0.010 0.000 0.281 242 T C -0.398 173.929 174.700 -0.621 0.000 1.007 242 T CA -0.621 61.221 62.100 -0.430 0.000 1.009 242 T CB 1.236 70.015 68.868 -0.148 0.000 0.983 242 T HN 0.465 nan 8.240 nan 0.000 0.455 243 L N 3.577 124.524 121.223 -0.459 0.000 2.313 243 L HA 0.591 4.937 4.340 0.010 0.000 0.283 243 L C 0.576 177.387 176.870 -0.099 0.000 1.013 243 L CA -0.789 53.812 54.840 -0.399 0.000 0.816 243 L CB 1.661 43.336 42.059 -0.641 0.000 1.236 243 L HN 0.776 nan 8.230 nan 0.000 0.419 244 T N -0.604 114.009 114.554 0.097 0.000 2.924 244 T HA 0.878 5.233 4.350 0.010 0.000 0.291 244 T C 0.302 175.022 174.700 0.034 0.000 1.045 244 T CA -0.003 62.184 62.100 0.145 0.000 1.015 244 T CB 2.206 71.230 68.868 0.261 0.000 1.103 244 T HN 0.991 nan 8.240 nan 0.000 0.496 245 G N 1.732 110.512 108.800 -0.033 0.000 2.542 245 G HA2 -0.066 3.900 3.960 0.010 0.000 0.235 245 G HA3 -0.066 3.900 3.960 0.010 0.000 0.235 245 G C -1.057 173.760 174.900 -0.139 0.000 1.286 245 G CA -0.255 44.693 45.100 -0.254 0.000 0.904 245 G HN 0.985 nan 8.290 nan 0.000 0.577 246 E N 1.001 121.048 120.200 -0.255 0.000 2.156 246 E HA 0.709 5.065 4.350 0.010 0.000 0.279 246 E C 0.124 176.558 176.600 -0.276 0.000 0.965 246 E CA -0.434 55.875 56.400 -0.153 0.000 0.789 246 E CB 1.125 30.756 29.700 -0.116 0.000 1.098 246 E HN 0.531 nan 8.360 nan 0.000 0.397 247 H N 0.731 119.762 119.070 -0.065 0.000 2.834 247 H HA 0.429 4.991 4.556 0.011 0.000 0.369 247 H C 0.636 175.950 175.328 -0.024 0.000 1.174 247 H CA -0.719 55.298 56.048 -0.050 0.000 1.165 247 H CB 2.217 31.948 29.762 -0.051 0.000 1.820 247 H HN 0.639 nan 8.280 nan 0.000 0.558 248 G N 0.640 109.520 108.800 0.132 0.000 2.682 248 G HA2 0.107 4.072 3.960 0.010 0.000 0.221 248 G HA3 0.107 4.072 3.960 0.010 0.000 0.221 248 G C -0.252 174.693 174.900 0.076 0.000 1.386 248 G CA 0.090 45.232 45.100 0.071 0.000 0.909 248 G HN 0.341 nan 8.290 nan 0.000 0.558 249 K N -0.410 120.031 120.400 0.068 0.000 2.422 249 K HA 0.422 4.748 4.320 0.010 0.000 0.251 249 K C 0.247 176.888 176.600 0.068 0.000 0.933 249 K CA -0.793 55.531 56.287 0.062 0.000 0.798 249 K CB 2.791 35.312 32.500 0.035 0.000 1.238 249 K HN 0.101 nan 8.250 nan 0.000 0.428 250 L N 1.550 122.825 121.223 0.086 0.000 2.044 250 L HA 0.129 4.475 4.340 0.010 0.000 0.205 250 L C -0.121 176.883 176.870 0.223 0.000 1.075 250 L CA 1.573 56.481 54.840 0.114 0.000 0.747 250 L CB 0.059 42.184 42.059 0.110 0.000 0.903 250 L HN 0.704 nan 8.230 nan 0.000 0.435 251 W N -0.156 121.146 121.300 0.004 0.000 3.274 251 W HA 0.534 5.202 4.660 0.012 0.000 0.327 251 W C -0.976 175.535 176.519 -0.012 0.000 1.172 251 W CA -0.875 56.473 57.345 0.004 0.000 1.217 251 W CB 0.793 30.269 29.460 0.025 0.000 1.376 251 W HN -0.111 nan 8.180 nan 0.000 0.507 252 R N 3.929 124.010 120.500 -0.698 0.000 2.538 252 R HA 0.484 4.829 4.340 0.010 0.000 0.292 252 R C -1.241 174.335 176.300 -1.206 0.000 1.008 252 R CA -0.574 55.021 56.100 -0.841 0.000 0.896 252 R CB 2.020 32.048 30.300 -0.452 0.000 1.187 252 R HN 0.319 nan 8.270 nan 0.000 0.440 253 S N 4.291 119.227 115.700 -1.273 0.000 2.455 253 S HA 0.090 4.566 4.470 0.010 0.000 0.278 253 S C 0.153 174.446 174.600 -0.511 0.000 1.216 253 S CA -0.504 57.161 58.200 -0.891 0.000 1.055 253 S CB -0.185 62.645 63.200 -0.615 0.000 0.939 253 S HN 0.764 nan 8.310 nan 0.000 0.494 254 C N 5.907 124.983 119.300 -0.374 0.000 2.271 254 C HA 0.167 4.633 4.460 0.010 0.000 0.397 254 C C 1.842 176.712 174.990 -0.200 0.000 1.533 254 C CA 0.591 59.456 59.018 -0.255 0.000 1.433 254 C CB -1.449 26.186 27.740 -0.175 0.000 2.511 254 C HN 1.074 nan 8.230 nan 0.000 0.610 255 G N 3.783 112.449 108.800 -0.222 0.000 2.430 255 G HA2 -0.046 3.920 3.960 0.010 0.000 0.216 255 G HA3 -0.046 3.920 3.960 0.010 0.000 0.216 255 G C 0.799 175.653 174.900 -0.076 0.000 1.146 255 G CA 1.036 46.031 45.100 -0.174 0.000 0.793 255 G HN 0.913 nan 8.290 nan 0.000 0.537 256 D N -0.841 119.510 120.400 -0.081 0.000 2.673 256 D HA 0.156 4.802 4.640 0.010 0.000 0.278 256 D C 0.327 176.601 176.300 -0.042 0.000 1.393 256 D CA -0.741 53.233 54.000 -0.043 0.000 0.805 256 D CB -1.188 39.582 40.800 -0.050 0.000 1.110 256 D HN 0.009 nan 8.370 nan 0.000 0.476 257 C N 0.822 120.089 119.300 -0.055 0.000 2.741 257 C HA 0.262 4.728 4.460 0.010 0.000 0.403 257 C C 1.047 176.009 174.990 -0.047 0.000 1.282 257 C CA 0.143 59.125 59.018 -0.060 0.000 2.053 257 C CB 0.009 27.701 27.740 -0.080 0.000 2.731 257 C HN 0.365 nan 8.230 nan 0.000 0.680 258 S N 2.970 118.642 115.700 -0.046 0.000 2.564 258 S HA 0.129 4.605 4.470 0.010 0.000 0.278 258 S C 0.498 175.068 174.600 -0.050 0.000 1.333 258 S CA -0.143 58.035 58.200 -0.038 0.000 1.048 258 S CB 0.230 63.410 63.200 -0.032 0.000 0.900 258 S HN 0.837 nan 8.310 nan 0.000 0.505 259 N N 1.613 120.284 118.700 -0.048 0.000 2.740 259 N HA -0.171 4.574 4.740 0.010 0.000 0.248 259 N C -0.551 174.894 175.510 -0.109 0.000 1.062 259 N CA 0.404 53.415 53.050 -0.065 0.000 0.704 259 N CB -1.415 37.038 38.487 -0.057 0.000 0.968 259 N HN 0.592 nan 8.380 nan 0.000 0.547 260 N N 0.561 119.191 118.700 -0.116 0.000 2.482 260 N HA 0.574 5.320 4.740 0.010 0.000 0.260 260 N C 0.862 176.097 175.510 -0.458 0.000 1.236 260 N CA 1.258 54.187 53.050 -0.203 0.000 0.938 260 N CB 0.913 39.355 38.487 -0.074 0.000 1.128 260 N HN 0.506 nan 8.380 nan 0.000 0.448 261 G N -1.133 107.201 108.800 -0.776 0.000 2.335 261 G HA2 0.526 4.492 3.960 0.010 0.000 0.291 261 G HA3 0.526 4.492 3.960 0.010 0.000 0.291 261 G C -1.034 173.375 174.900 -0.818 0.000 1.261 261 G CA -0.029 44.374 45.100 -1.163 0.000 0.871 261 G HN 0.805 nan 8.290 nan 0.000 0.491 262 G N -0.921 107.594 108.800 -0.474 0.000 2.782 262 G HA2 0.858 4.823 3.960 0.010 0.000 0.304 262 G HA3 0.858 4.823 3.960 0.010 0.000 0.304 262 G C -3.083 171.742 174.900 -0.126 0.000 1.315 262 G CA -0.527 44.436 45.100 -0.229 0.000 0.791 262 G HN 0.695 nan 8.290 nan 0.000 0.519 263 P HA 0.507 nan 4.420 nan 0.000 0.282 263 P C -1.114 175.893 177.300 -0.489 0.000 1.259 263 P CA -0.456 62.452 63.100 -0.319 0.000 0.826 263 P CB 1.784 33.251 31.700 -0.388 0.000 1.064 264 R N 1.231 121.355 120.500 -0.626 0.000 2.599 264 R HA 0.616 4.962 4.340 0.010 0.000 0.295 264 R C -0.779 175.171 176.300 -0.582 0.000 0.963 264 R CA -0.514 55.273 56.100 -0.522 0.000 0.883 264 R CB 1.446 31.433 30.300 -0.521 0.000 1.171 264 R HN 0.435 nan 8.270 nan 0.000 0.450 265 F N 2.124 122.151 119.950 0.129 0.000 2.551 265 F HA 0.486 5.019 4.527 0.009 0.000 0.316 265 F C -0.431 175.305 175.800 -0.107 0.000 1.089 265 F CA -1.198 56.827 58.000 0.042 0.000 0.915 265 F CB 1.733 40.753 39.000 0.033 0.000 1.186 265 F HN 0.183 nan 8.300 nan 0.000 0.456 266 L N 1.797 122.866 121.223 -0.257 0.000 2.362 266 L HA 0.738 5.083 4.340 0.010 0.000 0.275 266 L C -0.806 175.873 176.870 -0.319 0.000 0.998 266 L CA 0.054 54.491 54.840 -0.673 0.000 0.820 266 L CB 2.109 43.208 42.059 -1.600 0.000 1.270 266 L HN 0.586 nan 8.230 nan 0.000 0.415 267 T N 4.529 118.938 114.554 -0.243 0.000 2.864 267 T HA 0.588 4.943 4.350 0.010 0.000 0.299 267 T C -1.113 173.511 174.700 -0.126 0.000 1.011 267 T CA -0.309 61.708 62.100 -0.139 0.000 0.975 267 T CB 1.187 70.005 68.868 -0.083 0.000 0.962 267 T HN 0.333 nan 8.240 nan 0.000 0.448 268 V N 4.256 124.110 119.914 -0.101 0.000 2.350 268 V HA 0.350 4.476 4.120 0.010 0.000 0.285 268 V C 1.270 177.345 176.094 -0.031 0.000 1.014 268 V CA -0.618 61.646 62.300 -0.060 0.000 0.831 268 V CB 1.336 33.126 31.823 -0.055 0.000 1.000 268 V HN 1.072 nan 8.190 nan 0.000 0.433 269 T N -0.665 113.879 114.554 -0.016 0.000 3.014 269 T HA 0.214 4.570 4.350 0.010 0.000 0.250 269 T C 0.511 175.214 174.700 0.004 0.000 1.060 269 T CA 0.451 62.547 62.100 -0.007 0.000 1.040 269 T CB 0.284 69.148 68.868 -0.007 0.000 0.971 269 T HN 0.854 nan 8.240 nan 0.000 0.497 270 S N -0.178 115.531 115.700 0.015 0.000 2.586 270 S HA 0.723 5.199 4.470 0.010 0.000 0.296 270 S C -1.156 173.471 174.600 0.046 0.000 1.120 270 S CA -0.514 57.700 58.200 0.023 0.000 0.927 270 S CB 1.140 64.356 63.200 0.026 0.000 1.114 270 S HN 1.168 nan 8.310 nan 0.000 0.453 271 A N 1.852 124.690 122.820 0.029 0.000 2.605 271 A HA 0.911 5.237 4.320 0.010 0.000 0.294 271 A C -0.511 177.060 177.584 -0.023 0.000 1.062 271 A CA -0.383 51.673 52.037 0.031 0.000 0.682 271 A CB 1.279 20.315 19.000 0.060 0.000 1.278 271 A HN 1.958 nan 8.150 nan 0.000 0.410 272 T N -0.950 113.567 114.554 -0.063 0.000 2.848 272 T HA 0.622 4.978 4.350 0.010 0.000 0.285 272 T C -0.795 173.833 174.700 -0.119 0.000 0.995 272 T CA -0.638 61.418 62.100 -0.074 0.000 0.970 272 T CB 1.336 70.175 68.868 -0.049 0.000 0.976 272 T HN 1.047 nan 8.240 nan 0.000 0.441 273 V N 3.575 123.437 119.914 -0.087 0.000 2.220 273 V HA 0.334 4.460 4.120 0.010 0.000 0.265 273 V C 0.530 176.603 176.094 -0.035 0.000 1.078 273 V CA -0.891 61.355 62.300 -0.090 0.000 0.872 273 V CB -0.076 31.706 31.823 -0.068 0.000 1.121 273 V HN 0.948 nan 8.190 nan 0.000 0.460 274 N N 3.868 122.549 118.700 -0.031 0.000 3.050 274 N HA 0.458 5.204 4.740 0.010 0.000 0.289 274 N C 0.384 175.912 175.510 0.031 0.000 1.209 274 N CA 1.050 54.105 53.050 0.008 0.000 1.154 274 N CB 0.263 38.758 38.487 0.014 0.000 1.444 274 N HN 0.816 nan 8.380 nan 0.000 0.529 275 G N -0.574 108.247 108.800 0.035 0.000 2.452 275 G HA2 0.172 4.138 3.960 0.010 0.000 0.224 275 G HA3 0.172 4.138 3.960 0.010 0.000 0.224 275 G C -1.210 173.722 174.900 0.052 0.000 1.208 275 G CA -0.134 44.995 45.100 0.048 0.000 0.946 275 G HN 0.402 nan 8.290 nan 0.000 0.481 276 T N -1.624 112.966 114.554 0.059 0.000 2.912 276 T HA 0.812 5.168 4.350 0.010 0.000 0.288 276 T C -0.519 174.230 174.700 0.082 0.000 1.030 276 T CA -0.588 61.548 62.100 0.060 0.000 1.020 276 T CB 2.130 71.022 68.868 0.041 0.000 1.056 276 T HN 1.404 nan 8.240 nan 0.000 0.480 277 I N 0.602 121.218 120.570 0.076 0.000 2.787 277 I HA 0.274 4.450 4.170 0.010 0.000 0.294 277 I C -0.380 175.780 176.117 0.073 0.000 1.365 277 I CA -0.801 60.551 61.300 0.086 0.000 1.029 277 I CB 2.268 40.307 38.000 0.065 0.000 1.313 277 I HN 0.647 nan 8.210 nan 0.000 0.431 278 D N 3.093 123.534 120.400 0.069 0.000 2.097 278 D HA -0.029 4.616 4.640 0.010 0.000 0.197 278 D C 0.407 176.748 176.300 0.068 0.000 0.984 278 D CA 1.691 55.727 54.000 0.060 0.000 0.826 278 D CB 0.175 41.006 40.800 0.052 0.000 0.973 278 D HN 0.613 nan 8.370 nan 0.000 0.460 279 S N -1.589 114.154 115.700 0.073 0.000 2.615 279 S HA 0.368 4.843 4.470 0.010 0.000 0.269 279 S C 0.415 175.060 174.600 0.076 0.000 1.161 279 S CA -0.820 57.426 58.200 0.076 0.000 0.817 279 S CB 1.047 64.300 63.200 0.089 0.000 1.131 279 S HN -0.155 nan 8.310 nan 0.000 0.467 280 I N 0.767 121.380 120.570 0.071 0.000 2.522 280 I HA 0.462 4.637 4.170 0.010 0.000 0.240 280 I C 1.315 177.521 176.117 0.148 0.000 1.078 280 I CA 1.130 62.477 61.300 0.077 0.000 1.422 280 I CB -1.302 36.717 38.000 0.032 0.000 1.188 280 I HN 0.932 nan 8.210 nan 0.000 0.442 281 A N -0.128 122.794 122.820 0.169 0.000 2.435 281 A HA 0.760 5.085 4.320 0.010 0.000 0.304 281 A C -0.198 177.573 177.584 0.311 0.000 1.064 281 A CA -0.128 52.106 52.037 0.328 0.000 0.727 281 A CB 1.540 20.733 19.000 0.322 0.000 1.284 281 A HN 0.333 nan 8.150 nan 0.000 0.415 282 G N 0.773 109.763 108.800 0.316 0.000 2.728 282 G HA2 0.605 4.571 3.960 0.010 0.000 0.296 282 G HA3 0.605 4.571 3.960 0.010 0.000 0.296 282 G C -0.481 174.527 174.900 0.180 0.000 1.401 282 G CA -0.109 45.151 45.100 0.268 0.000 1.007 282 G HN 1.654 nan 8.290 nan 0.000 0.527 283 V N 0.200 120.319 119.914 0.341 0.000 2.532 283 V HA 0.570 4.695 4.120 0.010 0.000 0.295 283 V C -0.437 175.789 176.094 0.220 0.000 1.041 283 V CA -1.608 60.843 62.300 0.253 0.000 0.926 283 V CB 1.901 33.873 31.823 0.247 0.000 0.992 283 V HN 0.461 nan 8.190 nan 0.000 0.457 284 N N 2.998 121.766 118.700 0.113 0.000 2.469 284 N HA 0.286 5.032 4.740 0.010 0.000 0.239 284 N C 0.882 176.434 175.510 0.070 0.000 1.053 284 N CA -0.105 52.996 53.050 0.084 0.000 0.937 284 N CB 1.269 39.802 38.487 0.077 0.000 1.163 284 N HN 0.827 nan 8.380 nan 0.000 0.509 285 R N 2.756 123.318 120.500 0.103 0.000 2.091 285 R HA -0.143 4.203 4.340 0.010 0.000 0.238 285 R C 1.395 177.700 176.300 0.007 0.000 1.136 285 R CA 1.560 57.701 56.100 0.070 0.000 0.959 285 R CB 0.094 30.448 30.300 0.089 0.000 0.856 285 R HN 0.524 nan 8.270 nan 0.000 0.437 286 N N -0.441 118.218 118.700 -0.068 0.000 2.512 286 N HA -0.202 4.544 4.740 0.010 0.000 0.183 286 N C 0.616 176.056 175.510 -0.118 0.000 1.073 286 N CA 1.240 54.202 53.050 -0.147 0.000 0.911 286 N CB -0.295 38.034 38.487 -0.264 0.000 0.964 286 N HN 0.490 nan 8.380 nan 0.000 0.447 287 Y N -0.505 119.796 120.300 0.003 0.000 2.467 287 Y HA 0.297 4.852 4.550 0.009 0.000 0.250 287 Y C 1.429 177.297 175.900 -0.054 0.000 1.155 287 Y CA -0.333 57.748 58.100 -0.032 0.000 1.249 287 Y CB 0.579 39.002 38.460 -0.060 0.000 1.146 287 Y HN 0.204 nan 8.280 nan 0.000 0.524 288 G N 0.929 109.787 108.800 0.097 0.000 2.147 288 G HA2 -0.254 3.712 3.960 0.010 0.000 0.244 288 G HA3 -0.254 3.712 3.960 0.010 0.000 0.244 288 G C -0.536 174.334 174.900 -0.049 0.000 1.005 288 G CA 0.014 45.140 45.100 0.044 0.000 0.713 288 G HN 0.247 nan 8.290 nan 0.000 0.515 289 D N -0.309 120.060 120.400 -0.052 0.000 2.414 289 D HA 0.452 5.098 4.640 0.010 0.000 0.242 289 D C 0.450 176.745 176.300 -0.009 0.000 1.129 289 D CA 0.342 54.260 54.000 -0.137 0.000 0.885 289 D CB 1.787 42.591 40.800 0.007 0.000 1.198 289 D HN 0.209 nan 8.370 nan 0.000 0.437 290 V N 1.035 120.963 119.914 0.024 0.000 2.525 290 V HA 0.599 4.725 4.120 0.010 0.000 0.299 290 V C -0.218 175.965 176.094 0.148 0.000 1.034 290 V CA -0.993 61.422 62.300 0.192 0.000 0.863 290 V CB 1.771 33.813 31.823 0.365 0.000 0.999 290 V HN 0.662 nan 8.190 nan 0.000 0.423 291 A N 2.949 125.806 122.820 0.062 0.000 2.271 291 A HA 0.762 5.088 4.320 0.010 0.000 0.317 291 A C 0.072 177.639 177.584 -0.029 0.000 1.245 291 A CA -0.399 51.602 52.037 -0.061 0.000 0.857 291 A CB 0.758 19.729 19.000 -0.049 0.000 1.175 291 A HN 0.708 nan 8.150 nan 0.000 0.512 292 T N 3.860 118.381 114.554 -0.056 0.000 2.821 292 T HA 0.519 4.874 4.350 0.010 0.000 0.307 292 T C -0.332 174.340 174.700 -0.047 0.000 1.034 292 T CA 0.236 62.319 62.100 -0.028 0.000 0.953 292 T CB -0.254 68.601 68.868 -0.022 0.000 0.968 292 T HN 0.468 nan 8.240 nan 0.000 0.462 293 I N 2.325 122.881 120.570 -0.022 0.000 2.433 293 I HA 0.675 4.850 4.170 0.010 0.000 0.292 293 I C 0.163 176.286 176.117 0.010 0.000 1.001 293 I CA -0.456 60.832 61.300 -0.020 0.000 1.119 293 I CB 1.989 39.972 38.000 -0.027 0.000 1.289 293 I HN 0.502 nan 8.210 nan 0.000 0.438 294 S N 2.837 118.537 115.700 0.001 0.000 2.567 294 S HA 0.622 5.098 4.470 0.010 0.000 0.270 294 S C 0.097 174.697 174.600 -0.001 0.000 1.152 294 S CA 0.173 58.379 58.200 0.010 0.000 0.835 294 S CB 1.643 64.849 63.200 0.011 0.000 1.115 294 S HN 1.182 nan 8.310 nan 0.000 0.459 295 G N 1.121 109.920 108.800 -0.001 0.000 2.176 295 G HA2 -0.201 3.765 3.960 0.010 0.000 0.252 295 G HA3 -0.201 3.765 3.960 0.010 0.000 0.252 295 G C -0.396 174.495 174.900 -0.016 0.000 1.024 295 G CA 0.555 45.652 45.100 -0.005 0.000 0.755 295 G HN 1.076 nan 8.290 nan 0.000 0.507 296 L N 0.326 121.529 121.223 -0.033 0.000 2.275 296 L HA 0.785 5.131 4.340 0.010 0.000 0.288 296 L C -0.269 176.545 176.870 -0.093 0.000 1.046 296 L CA -0.987 53.818 54.840 -0.059 0.000 0.805 296 L CB 0.964 42.980 42.059 -0.072 0.000 1.193 296 L HN -0.020 nan 8.230 nan 0.000 0.426 297 K N 6.888 127.243 120.400 -0.075 0.000 2.274 297 K HA 0.568 4.894 4.320 0.010 0.000 0.262 297 K C -1.084 175.475 176.600 -0.068 0.000 0.961 297 K CA -0.243 56.002 56.287 -0.069 0.000 0.833 297 K CB 1.838 34.320 32.500 -0.029 0.000 1.102 297 K HN 0.618 nan 8.250 nan 0.000 0.436 298 I N 1.840 122.372 120.570 -0.063 0.000 2.498 298 I HA 0.253 4.429 4.170 0.010 0.000 0.290 298 I C 0.292 176.458 176.117 0.083 0.000 1.032 298 I CA -1.051 60.252 61.300 0.005 0.000 1.073 298 I CB 2.121 40.133 38.000 0.019 0.000 1.251 298 I HN 0.318 nan 8.210 nan 0.000 0.426 299 K N 6.305 126.745 120.400 0.067 0.000 2.447 299 K HA 0.024 4.349 4.320 0.010 0.000 0.281 299 K C 0.278 176.939 176.600 0.102 0.000 1.031 299 K CA 0.323 56.653 56.287 0.072 0.000 1.019 299 K CB 0.230 32.761 32.500 0.052 0.000 0.918 299 K HN 0.696 nan 8.250 nan 0.000 0.476 300 N N 1.871 120.630 118.700 0.097 0.000 2.741 300 N HA -0.281 4.465 4.740 0.010 0.000 0.250 300 N C -0.891 174.690 175.510 0.117 0.000 1.115 300 N CA 0.841 53.943 53.050 0.087 0.000 0.724 300 N CB -1.817 36.705 38.487 0.058 0.000 1.090 300 N HN 0.590 nan 8.380 nan 0.000 0.558 301 Y N 1.521 121.841 120.300 0.034 0.000 2.702 301 Y HA 0.121 4.678 4.550 0.012 0.000 0.336 301 Y C 0.716 176.643 175.900 0.045 0.000 1.235 301 Y CA 0.668 58.796 58.100 0.046 0.000 1.492 301 Y CB 0.491 38.984 38.460 0.055 0.000 1.308 301 Y HN 0.006 nan 8.280 nan 0.000 0.589 302 K N 3.881 123.818 120.400 -0.771 0.000 2.551 302 K HA 0.152 4.478 4.320 0.010 0.000 0.269 302 K C -1.420 174.698 176.600 -0.804 0.000 0.949 302 K CA -1.248 54.684 56.287 -0.592 0.000 0.849 302 K CB 2.026 34.380 32.500 -0.243 0.000 1.411 302 K HN 0.546 nan 8.250 nan 0.000 0.432 303 E N 0.394 120.320 120.200 -0.457 0.000 2.493 303 E HA 0.085 4.441 4.350 0.010 0.000 0.255 303 E C 0.819 177.389 176.600 -0.050 0.000 0.999 303 E CA 1.910 58.199 56.400 -0.185 0.000 0.934 303 E CB -0.057 29.598 29.700 -0.075 0.000 0.940 303 E HN 0.721 nan 8.360 nan 0.000 0.473 304 G N 4.386 113.244 108.800 0.096 0.000 2.199 304 G HA2 -0.354 3.611 3.960 0.010 0.000 0.254 304 G HA3 -0.354 3.611 3.960 0.010 0.000 0.254 304 G C 0.316 175.244 174.900 0.047 0.000 0.982 304 G CA 0.500 45.659 45.100 0.098 0.000 0.632 304 G HN 0.558 nan 8.290 nan 0.000 0.529 305 K N 1.363 121.750 120.400 -0.022 0.000 2.626 305 K HA 0.470 4.796 4.320 0.010 0.000 0.223 305 K C -2.648 173.995 176.600 0.071 0.000 0.992 305 K CA -1.870 54.419 56.287 0.003 0.000 1.024 305 K CB 2.418 34.897 32.500 -0.035 0.000 1.225 305 K HN 0.194 nan 8.250 nan 0.000 0.498 306 P HA 0.407 nan 4.420 nan 0.000 0.284 306 P C -2.861 174.555 177.300 0.194 0.000 1.287 306 P CA -2.015 61.177 63.100 0.153 0.000 0.824 306 P CB 0.905 32.685 31.700 0.134 0.000 1.180 307 P HA 0.050 nan 4.420 nan 0.000 0.274 307 P C 0.526 177.846 177.300 0.033 0.000 1.231 307 P CA -0.078 63.062 63.100 0.067 0.000 0.790 307 P CB 0.893 32.603 31.700 0.017 0.000 0.951 308 V N 1.616 121.472 119.914 -0.096 0.000 2.804 308 V HA 0.053 4.179 4.120 0.010 0.000 0.218 308 V C 1.152 177.164 176.094 -0.137 0.000 1.159 308 V CA 0.828 63.046 62.300 -0.137 0.000 1.223 308 V CB -0.314 31.344 31.823 -0.275 0.000 0.917 308 V HN 0.618 nan 8.190 nan 0.000 0.510 309 c N 2.131 120.570 118.600 -0.268 0.000 2.285 309 c HA 0.496 5.072 4.570 0.010 0.000 0.335 309 c C -0.043 173.966 174.090 -0.135 0.000 1.267 309 c CA -0.485 55.761 56.329 -0.137 0.000 1.762 309 c CB -1.417 41.003 42.510 -0.151 0.000 2.365 309 c HN 0.622 nan 8.230 nan 0.000 0.527 310 E N 3.597 123.797 120.200 -0.000 0.000 2.199 310 E HA 0.334 4.689 4.350 0.010 0.000 0.269 310 E C -0.855 175.741 176.600 -0.006 0.000 0.899 310 E CA -0.365 55.994 56.400 -0.069 0.000 0.772 310 E CB 1.879 31.517 29.700 -0.102 0.000 1.155 310 E HN 0.671 nan 8.360 nan 0.000 0.408 311 E N 2.207 122.330 120.200 -0.128 0.000 2.216 311 E HA 0.409 4.765 4.350 0.010 0.000 0.279 311 E C -1.013 175.517 176.600 -0.115 0.000 0.997 311 E CA -0.242 56.178 56.400 0.034 0.000 0.817 311 E CB 1.038 30.796 29.700 0.096 0.000 1.096 311 E HN 0.262 nan 8.360 nan 0.000 0.393 312 F N 0.900 120.885 119.950 0.058 0.000 2.691 312 F HA 0.421 4.953 4.527 0.009 0.000 0.334 312 F C -0.013 175.726 175.800 -0.101 0.000 1.107 312 F CA -1.113 56.800 58.000 -0.145 0.000 0.991 312 F CB 1.410 40.315 39.000 -0.158 0.000 1.400 312 F HN 0.125 nan 8.300 nan 0.000 0.503 313 K N 0.768 121.145 120.400 -0.038 0.000 2.425 313 K HA 0.593 4.918 4.320 0.010 0.000 0.259 313 K C -0.427 176.095 176.600 -0.129 0.000 0.978 313 K CA -0.395 55.851 56.287 -0.068 0.000 0.883 313 K CB 1.125 33.564 32.500 -0.102 0.000 1.110 313 K HN 0.793 nan 8.250 nan 0.000 0.436 314 G N 2.072 110.718 108.800 -0.257 0.000 2.507 314 G HA2 0.506 4.471 3.960 0.010 0.000 0.271 314 G HA3 0.506 4.471 3.960 0.010 0.000 0.271 314 G C -0.534 174.285 174.900 -0.136 0.000 1.189 314 G CA -0.469 44.541 45.100 -0.150 0.000 0.859 314 G HN 0.556 nan 8.290 nan 0.000 0.542 315 V N -1.561 118.405 119.914 0.086 0.000 3.159 315 V HA 0.753 4.878 4.120 0.010 0.000 0.308 315 V C -0.271 175.908 176.094 0.142 0.000 1.190 315 V CA -1.117 61.250 62.300 0.111 0.000 1.037 315 V CB 1.469 33.305 31.823 0.022 0.000 1.060 315 V HN 0.616 nan 8.190 nan 0.000 0.437 316 V N 1.687 121.668 119.914 0.111 0.000 2.546 316 V HA 0.379 4.505 4.120 0.010 0.000 0.284 316 V C 0.532 176.638 176.094 0.020 0.000 1.050 316 V CA -0.468 61.862 62.300 0.050 0.000 0.981 316 V CB 1.181 33.026 31.823 0.038 0.000 0.990 316 V HN 1.026 nan 8.190 nan 0.000 0.474 317 K N 3.572 123.972 120.400 -0.001 0.000 2.466 317 K HA 0.291 4.616 4.320 0.010 0.000 0.278 317 K C 1.087 177.683 176.600 -0.006 0.000 1.048 317 K CA 1.327 57.609 56.287 -0.010 0.000 1.088 317 K CB -0.325 32.164 32.500 -0.019 0.000 0.884 317 K HN 1.104 nan 8.250 nan 0.000 0.478 318 G N 3.475 112.271 108.800 -0.007 0.000 2.179 318 G HA2 -0.231 3.734 3.960 0.010 0.000 0.260 318 G HA3 -0.231 3.734 3.960 0.010 0.000 0.260 318 G C 0.319 175.218 174.900 -0.001 0.000 0.977 318 G CA 0.385 45.482 45.100 -0.005 0.000 0.641 318 G HN 0.605 nan 8.290 nan 0.000 0.533 319 Q N -0.083 119.720 119.800 0.004 0.000 2.194 319 Q HA 0.484 4.830 4.340 0.010 0.000 0.214 319 Q C 1.111 177.116 176.000 0.008 0.000 0.838 319 Q CA 0.923 56.732 55.803 0.009 0.000 0.972 319 Q CB 1.214 29.963 28.738 0.018 0.000 1.131 319 Q HN 1.645 nan 8.270 nan 0.000 0.498 320 G N 0.611 109.412 108.800 0.002 0.000 2.362 320 G HA2 0.170 4.136 3.960 0.010 0.000 0.288 320 G HA3 0.170 4.136 3.960 0.010 0.000 0.288 320 G C -1.335 173.559 174.900 -0.011 0.000 1.305 320 G CA -0.248 44.850 45.100 -0.004 0.000 0.910 320 G HN 0.144 nan 8.290 nan 0.000 0.518 321 S N -1.219 114.471 115.700 -0.018 0.000 2.568 321 S HA 0.825 5.301 4.470 0.010 0.000 0.293 321 S C 0.227 174.804 174.600 -0.039 0.000 1.089 321 S CA 0.340 58.524 58.200 -0.026 0.000 0.945 321 S CB 1.550 64.735 63.200 -0.025 0.000 1.077 321 S HN 2.039 nan 8.310 nan 0.000 0.485 322 T N -0.292 114.234 114.554 -0.047 0.000 2.898 322 T HA 0.480 4.835 4.350 0.010 0.000 0.301 322 T C -0.397 174.263 174.700 -0.067 0.000 1.049 322 T CA -0.472 61.593 62.100 -0.059 0.000 1.095 322 T CB 0.118 68.948 68.868 -0.064 0.000 0.976 322 T HN 0.752 nan 8.240 nan 0.000 0.539 323 E N 0.827 120.953 120.200 -0.123 0.000 2.266 323 E HA 0.384 4.739 4.350 0.010 0.000 0.268 323 E C -0.856 175.525 176.600 -0.364 0.000 0.879 323 E CA -1.052 55.208 56.400 -0.234 0.000 0.762 323 E CB 2.131 31.645 29.700 -0.309 0.000 1.199 323 E HN 0.585 nan 8.360 nan 0.000 0.422 324 K N 1.976 122.171 120.400 -0.341 0.000 2.211 324 K HA 0.300 4.626 4.320 0.010 0.000 0.275 324 K C -0.286 175.996 176.600 -0.529 0.000 1.024 324 K CA -0.208 55.790 56.287 -0.482 0.000 0.887 324 K CB 1.031 33.375 32.500 -0.259 0.000 1.084 324 K HN 0.582 nan 8.250 nan 0.000 0.463 325 Y N 0.973 121.049 120.300 -0.373 0.000 2.498 325 Y HA 0.165 4.720 4.550 0.009 0.000 0.259 325 Y C 1.183 176.935 175.900 -0.247 0.000 1.086 325 Y CA -0.016 57.939 58.100 -0.241 0.000 1.287 325 Y CB 1.227 39.575 38.460 -0.186 0.000 1.146 325 Y HN 0.963 nan 8.280 nan 0.000 0.523 326 G N 1.485 110.131 108.800 -0.256 0.000 2.655 326 G HA2 -0.245 3.720 3.960 0.010 0.000 0.680 326 G HA3 -0.245 3.720 3.960 0.010 0.000 0.680 326 G C -0.898 173.899 174.900 -0.172 0.000 1.302 326 G CA -0.671 44.310 45.100 -0.198 0.000 0.872 326 G HN 0.211 nan 8.290 nan 0.000 0.540 327 E N 0.092 120.211 120.200 -0.135 0.000 2.384 327 E HA 0.466 4.822 4.350 0.010 0.000 0.266 327 E C -0.202 176.295 176.600 -0.172 0.000 1.012 327 E CA -0.016 56.277 56.400 -0.178 0.000 0.901 327 E CB 0.351 29.951 29.700 -0.167 0.000 0.967 327 E HN 0.361 nan 8.360 nan 0.000 0.435 328 K N 3.738 123.974 120.400 -0.273 0.000 2.502 328 K HA 0.337 4.663 4.320 0.010 0.000 0.257 328 K C -1.613 174.812 176.600 -0.291 0.000 0.938 328 K CA -0.601 55.587 56.287 -0.166 0.000 0.819 328 K CB 1.167 33.631 32.500 -0.060 0.000 1.333 328 K HN 0.508 nan 8.250 nan 0.000 0.434 329 W N 0.986 122.304 121.300 0.030 0.000 2.702 329 W HA 0.252 4.917 4.660 0.007 0.000 0.331 329 W C -0.224 176.310 176.519 0.025 0.000 1.049 329 W CA -0.350 57.015 57.345 0.033 0.000 1.230 329 W CB 1.043 30.523 29.460 0.034 0.000 1.408 329 W HN 0.583 nan 8.180 nan 0.000 0.492 330 D N 1.802 122.361 120.400 0.264 0.000 2.740 330 D HA -0.162 4.483 4.640 0.010 0.000 0.231 330 D C 0.208 176.573 176.300 0.107 0.000 1.194 330 D CA 1.561 55.656 54.000 0.158 0.000 0.673 330 D CB -1.059 39.826 40.800 0.142 0.000 0.995 330 D HN 0.414 nan 8.370 nan 0.000 0.411 331 T N -4.910 109.695 114.554 0.084 0.000 2.927 331 T HA 0.485 4.841 4.350 0.010 0.000 0.286 331 T C 1.564 176.295 174.700 0.052 0.000 1.040 331 T CA -0.392 61.742 62.100 0.056 0.000 1.010 331 T CB 1.707 70.597 68.868 0.038 0.000 1.177 331 T HN -0.124 nan 8.240 nan 0.000 0.546 332 T N 1.128 115.707 114.554 0.043 0.000 2.759 332 T HA -0.095 4.261 4.350 0.010 0.000 0.269 332 T C 1.616 176.356 174.700 0.067 0.000 1.042 332 T CA 2.019 64.150 62.100 0.052 0.000 1.140 332 T CB -0.527 68.367 68.868 0.043 0.000 0.864 332 T HN 0.704 nan 8.240 nan 0.000 0.455 333 N N -0.645 118.091 118.700 0.059 0.000 2.402 333 N HA 0.094 4.839 4.740 0.010 0.000 0.174 333 N C 0.075 175.629 175.510 0.073 0.000 1.027 333 N CA 0.292 53.387 53.050 0.074 0.000 0.891 333 N CB 0.282 38.811 38.487 0.070 0.000 1.016 333 N HN 0.221 nan 8.380 nan 0.000 0.439 334 c N 2.382 121.012 118.600 0.050 0.000 2.170 334 c HA 0.307 4.882 4.570 0.010 0.000 0.339 334 c C -0.019 174.095 174.090 0.041 0.000 1.056 334 c CA -1.063 55.282 56.329 0.027 0.000 1.535 334 c CB -0.681 41.815 42.510 -0.023 0.000 1.785 334 c HN 0.171 nan 8.230 nan 0.000 0.440 335 K N 2.268 122.696 120.400 0.047 0.000 2.502 335 K HA 0.281 4.607 4.320 0.010 0.000 0.244 335 K C -0.328 176.309 176.600 0.062 0.000 1.249 335 K CA 0.225 56.547 56.287 0.057 0.000 1.193 335 K CB 0.354 32.884 32.500 0.049 0.000 1.674 335 K HN 0.485 nan 8.250 nan 0.000 0.302 336 V N 0.082 120.057 119.914 0.100 0.000 2.760 336 V HA 0.426 4.551 4.120 0.010 0.000 0.309 336 V C -0.825 175.461 176.094 0.320 0.000 1.077 336 V CA -0.526 61.867 62.300 0.154 0.000 0.910 336 V CB 2.297 34.171 31.823 0.086 0.000 1.008 336 V HN 0.458 nan 8.190 nan 0.000 0.424 337 S N 5.421 121.289 115.700 0.280 0.000 2.593 337 S HA 0.517 4.993 4.470 0.010 0.000 0.297 337 S C 0.838 175.571 174.600 0.222 0.000 1.112 337 S CA -0.837 57.508 58.200 0.242 0.000 1.043 337 S CB 1.769 65.030 63.200 0.101 0.000 1.054 337 S HN 0.816 nan 8.310 nan 0.000 0.516 338 R N 1.068 121.502 120.500 -0.110 0.000 2.293 338 R HA -0.083 4.262 4.340 0.010 0.000 0.219 338 R C 1.941 178.183 176.300 -0.095 0.000 1.091 338 R CA 1.275 57.133 56.100 -0.404 0.000 1.004 338 R CB -0.354 29.547 30.300 -0.665 0.000 0.865 338 R HN 0.725 nan 8.270 nan 0.000 0.469 339 S N -0.980 114.706 115.700 -0.024 0.000 2.501 339 S HA 0.014 4.490 4.470 0.010 0.000 0.220 339 S C 1.896 176.512 174.600 0.028 0.000 0.997 339 S CA 0.471 58.672 58.200 0.001 0.000 0.919 339 S CB 0.443 63.642 63.200 -0.002 0.000 0.778 339 S HN 0.360 nan 8.310 nan 0.000 0.523 340 G N 0.737 109.577 108.800 0.066 0.000 2.813 340 G HA2 0.354 4.319 3.960 0.010 0.000 0.209 340 G HA3 0.354 4.319 3.960 0.010 0.000 0.209 340 G C 0.124 175.041 174.900 0.028 0.000 1.150 340 G CA 0.269 45.404 45.100 0.058 0.000 0.785 340 G HN 0.444 nan 8.290 nan 0.000 0.535 341 V N 0.233 120.159 119.914 0.021 0.000 2.656 341 V HA 0.722 4.847 4.120 0.010 0.000 0.307 341 V C -0.519 175.476 176.094 -0.165 0.000 1.051 341 V CA -0.638 61.578 62.300 -0.140 0.000 0.893 341 V CB 1.840 33.512 31.823 -0.253 0.000 0.999 341 V HN 0.130 nan 8.190 nan 0.000 0.426 342 S N 1.738 117.319 115.700 -0.198 0.000 2.638 342 S HA 0.584 5.060 4.470 0.010 0.000 0.274 342 S C -0.924 173.688 174.600 0.019 0.000 1.157 342 S CA -0.941 57.249 58.200 -0.017 0.000 0.826 342 S CB 2.012 65.224 63.200 0.020 0.000 1.139 342 S HN 0.791 nan 8.310 nan 0.000 0.474 343 K N 1.373 121.862 120.400 0.149 0.000 2.382 343 K HA 0.381 4.707 4.320 0.010 0.000 0.275 343 K C -0.337 176.305 176.600 0.069 0.000 1.009 343 K CA -0.414 55.960 56.287 0.145 0.000 0.970 343 K CB 0.035 32.618 32.500 0.138 0.000 0.934 343 K HN 0.464 nan 8.250 nan 0.000 0.479 344 L N 0.000 121.259 121.223 0.059 0.000 2.949 344 L HA 0.000 4.346 4.340 0.010 0.000 0.249 344 L CA 0.000 54.861 54.840 0.034 0.000 0.813 344 L CB 0.000 42.076 42.059 0.029 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502