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 1pk8_1_F DATA FIRST_RESID 113 DATA SEQUENCE ARVLLVIDEP HTDWAKYFKG KKIHGEIDIK VEQAEFSDLN LVAHANGGFS DATA SEQUENCE VDMEXXXXXX XXVRSLKPDF VLIRQHAFSM ARNGDYRSLV IGLQYAGIPS DATA SEQUENCE VNSLHSVYNF CDKPWVFAQM VRLHKKLGTE EFPLIDQTFY PNHKEMLSST DATA SEQUENCE TYPVVVKMGH AHSGMGKVKV DNQHDFQDIA SVVALTKTYA TAEPFIDAKY DATA SEQUENCE DVRVQKIGQN YKAYMRTXXX XXWKTXXXXX XLEQIAMSDR YKLWVDTCSE DATA SEQUENCE IFGGLDICAV EALHGKDGRD HIIEVVGSSM PLIGDHQDED KQLIVELVVN DATA SEQUENCE KMTQA 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.605 177.584 0.034 0.000 1.274 113 A CA 0.000 52.055 52.037 0.031 0.000 0.836 113 A CB 0.000 19.014 19.000 0.022 0.000 0.831 114 R N 0.368 120.888 120.500 0.033 0.000 2.514 114 R HA 0.595 4.935 4.340 0.000 0.000 0.301 114 R C -0.951 175.361 176.300 0.020 0.000 0.962 114 R CA -0.642 55.481 56.100 0.039 0.000 0.882 114 R CB 1.610 31.936 30.300 0.044 0.000 1.143 114 R HN 0.574 nan 8.270 nan 0.000 0.452 115 V N 4.427 124.361 119.914 0.033 0.000 2.406 115 V HA 0.252 4.372 4.120 0.000 0.000 0.272 115 V C -0.005 176.095 176.094 0.010 0.000 1.043 115 V CA -0.785 61.523 62.300 0.013 0.000 0.915 115 V CB 1.163 33.001 31.823 0.026 0.000 0.988 115 V HN 0.454 nan 8.190 nan 0.000 0.466 116 L N 6.966 128.152 121.223 -0.062 0.000 2.294 116 L HA 0.602 4.942 4.340 0.000 0.000 0.283 116 L C -0.729 176.068 176.870 -0.123 0.000 1.015 116 L CA -0.391 54.384 54.840 -0.108 0.000 0.831 116 L CB 1.281 43.150 42.059 -0.316 0.000 1.217 116 L HN 0.628 nan 8.230 nan 0.000 0.420 117 L N 6.803 127.985 121.223 -0.069 0.000 2.260 117 L HA 0.526 4.866 4.340 0.000 0.000 0.289 117 L C -0.947 175.827 176.870 -0.161 0.000 1.057 117 L CA 0.056 54.838 54.840 -0.096 0.000 0.811 117 L CB 1.235 43.261 42.059 -0.056 0.000 1.184 117 L HN 0.422 nan 8.230 nan 0.000 0.429 118 V N 7.413 127.199 119.914 -0.212 0.000 2.311 118 V HA 0.342 4.462 4.120 0.000 0.000 0.275 118 V C 0.394 176.316 176.094 -0.286 0.000 1.022 118 V CA -0.447 61.666 62.300 -0.312 0.000 0.830 118 V CB 1.039 32.599 31.823 -0.438 0.000 1.012 118 V HN 0.593 nan 8.190 nan 0.000 0.452 119 I N 4.994 125.362 120.570 -0.337 0.000 2.329 119 I HA 0.408 4.578 4.170 0.000 0.000 0.295 119 I C -0.210 175.712 176.117 -0.325 0.000 1.109 119 I CA 0.586 61.633 61.300 -0.422 0.000 1.297 119 I CB 0.331 37.895 38.000 -0.727 0.000 1.433 119 I HN 0.638 nan 8.210 nan 0.000 0.509 120 D N 4.786 125.073 120.400 -0.187 0.000 2.683 120 D HA 0.135 4.775 4.640 0.000 0.000 0.246 120 D C -0.817 175.512 176.300 0.050 0.000 1.238 120 D CA -0.602 53.376 54.000 -0.037 0.000 0.759 120 D CB 1.447 42.290 40.800 0.071 0.000 1.349 120 D HN 0.539 nan 8.370 nan 0.000 0.426 121 E N 1.540 121.796 120.200 0.093 0.000 2.422 121 E HA 0.194 4.544 4.350 0.000 0.000 0.260 121 E C -1.612 175.081 176.600 0.155 0.000 1.108 121 E CA -1.046 55.419 56.400 0.107 0.000 0.943 121 E CB 0.748 30.512 29.700 0.107 0.000 0.961 121 E HN 0.214 nan 8.360 nan 0.000 0.443 122 P HA -0.239 nan 4.420 nan 0.000 0.226 122 P C 1.211 178.575 177.300 0.106 0.000 1.153 122 P CA 1.306 64.472 63.100 0.110 0.000 0.777 122 P CB -0.218 31.526 31.700 0.074 0.000 0.794 123 H N 0.769 119.864 119.070 0.042 0.000 2.496 123 H HA -0.063 4.493 4.556 0.000 0.000 0.296 123 H C -0.511 174.815 175.328 -0.003 0.000 1.107 123 H CA 1.152 57.212 56.048 0.020 0.000 1.263 123 H CB -0.248 29.525 29.762 0.019 0.000 1.369 123 H HN -0.005 nan 8.280 nan 0.000 0.541 124 T N 1.705 116.195 114.554 -0.107 0.000 2.847 124 T HA 0.079 4.430 4.350 0.000 0.000 0.291 124 T C -1.135 173.476 174.700 -0.148 0.000 0.998 124 T CA -0.685 61.259 62.100 -0.261 0.000 0.967 124 T CB 1.583 70.272 68.868 -0.298 0.000 0.954 124 T HN 0.220 nan 8.240 nan 0.000 0.441 125 D N 2.385 122.719 120.400 -0.109 0.000 2.435 125 D HA 0.149 4.789 4.640 0.000 0.000 0.230 125 D C 0.434 176.791 176.300 0.095 0.000 1.215 125 D CA -0.486 53.522 54.000 0.014 0.000 0.947 125 D CB 0.261 41.052 40.800 -0.015 0.000 1.048 125 D HN 0.559 nan 8.370 nan 0.000 0.512 126 W N 3.208 124.635 121.300 0.212 0.000 2.402 126 W HA -0.069 4.592 4.660 0.000 0.000 0.286 126 W C 2.428 179.158 176.519 0.351 0.000 1.221 126 W CA 0.827 58.370 57.345 0.330 0.000 1.257 126 W CB -0.290 29.307 29.460 0.228 0.000 1.120 126 W HN 0.565 nan 8.180 nan 0.000 0.551 127 A N 0.669 123.717 122.820 0.381 0.000 1.948 127 A HA -0.312 4.009 4.320 0.000 0.000 0.220 127 A C 2.012 179.724 177.584 0.212 0.000 1.177 127 A CA 2.200 54.390 52.037 0.254 0.000 0.636 127 A CB -0.917 18.164 19.000 0.134 0.000 0.815 127 A HN 0.360 nan 8.150 nan 0.000 0.449 128 K N -1.368 119.098 120.400 0.110 0.000 1.991 128 K HA -0.228 4.092 4.320 0.000 0.000 0.212 128 K C 1.859 178.399 176.600 -0.100 0.000 1.049 128 K CA 2.124 58.365 56.287 -0.076 0.000 0.932 128 K CB -0.441 31.891 32.500 -0.280 0.000 0.717 128 K HN 0.528 nan 8.250 nan 0.000 0.441 129 Y N -0.510 119.815 120.300 0.042 0.000 2.224 129 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 129 Y C 2.010 177.897 175.900 -0.021 0.000 1.146 129 Y CA 1.218 59.306 58.100 -0.020 0.000 1.182 129 Y CB -0.244 38.167 38.460 -0.080 0.000 0.983 129 Y HN 0.060 nan 8.280 nan 0.000 0.524 130 F N 0.484 120.571 119.950 0.228 0.000 2.710 130 F HA 0.035 4.562 4.527 0.000 0.000 0.298 130 F C 1.309 177.153 175.800 0.074 0.000 1.137 130 F CA 0.133 58.221 58.000 0.147 0.000 1.444 130 F CB -0.184 38.904 39.000 0.147 0.000 1.111 130 F HN -0.229 nan 8.300 nan 0.000 0.580 131 K N 0.373 120.887 120.400 0.190 0.000 2.543 131 K HA 0.065 4.386 4.320 0.000 0.000 0.279 131 K C 1.397 178.037 176.600 0.067 0.000 1.001 131 K CA 1.039 57.385 56.287 0.098 0.000 1.088 131 K CB -0.008 32.510 32.500 0.030 0.000 0.863 131 K HN 0.407 nan 8.250 nan 0.000 0.488 132 G N 3.061 111.898 108.800 0.061 0.000 2.302 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 132 G C -0.235 174.695 174.900 0.051 0.000 0.995 132 G CA 0.351 45.477 45.100 0.043 0.000 0.622 132 G HN 0.573 nan 8.290 nan 0.000 0.538 133 K N 1.467 121.913 120.400 0.076 0.000 2.416 133 K HA 0.376 4.696 4.320 0.000 0.000 0.283 133 K C 0.435 177.083 176.600 0.080 0.000 1.037 133 K CA 0.525 56.856 56.287 0.074 0.000 0.995 133 K CB 0.828 33.390 32.500 0.103 0.000 0.938 133 K HN 0.522 nan 8.250 nan 0.000 0.475 134 K N 2.775 123.205 120.400 0.050 0.000 2.316 134 K HA 0.467 4.787 4.320 0.000 0.000 0.251 134 K C -0.006 176.610 176.600 0.027 0.000 0.934 134 K CA -0.670 55.645 56.287 0.046 0.000 0.802 134 K CB 1.738 34.265 32.500 0.044 0.000 1.171 134 K HN 0.368 nan 8.250 nan 0.000 0.426 135 I N 3.420 124.007 120.570 0.028 0.000 2.416 135 I HA 0.050 4.220 4.170 0.000 0.000 0.288 135 I C 0.290 176.439 176.117 0.053 0.000 1.051 135 I CA 0.172 61.456 61.300 -0.026 0.000 1.375 135 I CB 0.057 38.049 38.000 -0.014 0.000 1.407 135 I HN 0.843 nan 8.210 nan 0.000 0.516 136 H N 4.188 123.266 119.070 0.014 0.000 3.898 136 H HA -0.222 4.334 4.556 0.000 0.000 0.171 136 H C 1.321 176.657 175.328 0.012 0.000 0.920 136 H CA 1.172 57.228 56.048 0.012 0.000 1.238 136 H CB -1.133 28.637 29.762 0.014 0.000 0.997 136 H HN 1.066 nan 8.280 nan 0.000 0.380 137 G N -0.900 107.961 108.800 0.102 0.000 2.352 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.204 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.204 137 G C 1.037 175.973 174.900 0.059 0.000 1.004 137 G CA 0.597 45.737 45.100 0.068 0.000 0.648 137 G HN 0.522 nan 8.290 nan 0.000 0.491 138 E N 0.642 120.886 120.200 0.074 0.000 2.357 138 E HA 0.251 4.601 4.350 0.000 0.000 0.202 138 E C 1.352 177.986 176.600 0.057 0.000 0.855 138 E CA -0.047 56.386 56.400 0.055 0.000 1.048 138 E CB -0.239 29.488 29.700 0.045 0.000 1.037 138 E HN 0.519 nan 8.360 nan 0.000 0.499 139 I N 4.490 125.106 120.570 0.076 0.000 2.769 139 I HA -0.051 4.119 4.170 0.000 0.000 0.285 139 I C 0.260 176.412 176.117 0.058 0.000 1.173 139 I CA 0.382 61.724 61.300 0.071 0.000 1.389 139 I CB -0.074 37.986 38.000 0.101 0.000 1.404 139 I HN -0.026 nan 8.210 nan 0.000 0.544 140 D N 7.311 127.740 120.400 0.047 0.000 2.371 140 D HA 0.380 5.020 4.640 0.000 0.000 0.242 140 D C 0.035 176.360 176.300 0.042 0.000 1.218 140 D CA 0.210 54.236 54.000 0.045 0.000 0.945 140 D CB 1.693 42.515 40.800 0.037 0.000 1.137 140 D HN 0.330 nan 8.370 nan 0.000 0.464 141 I N 1.154 121.752 120.570 0.046 0.000 2.439 141 I HA 0.080 4.250 4.170 0.000 0.000 0.285 141 I C -0.252 175.870 176.117 0.008 0.000 1.021 141 I CA -0.902 60.413 61.300 0.024 0.000 1.091 141 I CB 1.721 39.748 38.000 0.045 0.000 1.242 141 I HN -0.010 nan 8.210 nan 0.000 0.439 142 K N 6.385 126.776 120.400 -0.014 0.000 2.248 142 K HA 0.437 4.757 4.320 0.000 0.000 0.281 142 K C -1.179 175.385 176.600 -0.061 0.000 1.054 142 K CA -0.295 55.982 56.287 -0.017 0.000 0.903 142 K CB 1.140 33.635 32.500 -0.008 0.000 1.077 142 K HN 0.326 nan 8.250 nan 0.000 0.474 143 V N 4.330 124.211 119.914 -0.055 0.000 2.383 143 V HA 0.303 4.423 4.120 0.000 0.000 0.275 143 V C -0.211 175.856 176.094 -0.044 0.000 1.036 143 V CA -0.693 61.549 62.300 -0.096 0.000 0.889 143 V CB 0.987 32.772 31.823 -0.062 0.000 0.985 143 V HN 0.751 nan 8.190 nan 0.000 0.459 144 E N 3.526 123.687 120.200 -0.065 0.000 2.183 144 E HA 0.575 4.925 4.350 0.000 0.000 0.271 144 E C -0.729 175.841 176.600 -0.049 0.000 0.919 144 E CA -0.330 56.046 56.400 -0.041 0.000 0.781 144 E CB 1.733 31.409 29.700 -0.041 0.000 1.140 144 E HN 0.705 nan 8.360 nan 0.000 0.402 145 Q N 1.841 121.627 119.800 -0.022 0.000 2.359 145 Q HA 0.810 5.150 4.340 0.000 0.000 0.274 145 Q C -1.890 174.092 176.000 -0.029 0.000 1.074 145 Q CA -0.842 54.948 55.803 -0.022 0.000 0.810 145 Q CB 1.832 30.605 28.738 0.059 0.000 1.342 145 Q HN 0.599 nan 8.270 nan 0.000 0.427 146 A N 2.651 125.429 122.820 -0.069 0.000 2.586 146 A HA 0.498 4.818 4.320 0.000 0.000 0.291 146 A C -1.603 175.900 177.584 -0.136 0.000 1.062 146 A CA -0.807 51.186 52.037 -0.074 0.000 0.666 146 A CB 1.409 20.365 19.000 -0.073 0.000 1.281 146 A HN 0.732 nan 8.150 nan 0.000 0.421 147 E N -0.079 120.055 120.200 -0.110 0.000 2.280 147 E HA 0.431 4.781 4.350 0.000 0.000 0.264 147 E C -0.135 176.333 176.600 -0.220 0.000 1.064 147 E CA -0.684 55.626 56.400 -0.150 0.000 0.900 147 E CB 0.574 30.248 29.700 -0.043 0.000 1.123 147 E HN 0.491 nan 8.360 nan 0.000 0.418 148 F N 1.290 121.028 119.950 -0.353 0.000 2.120 148 F HA -0.254 4.273 4.527 0.000 0.000 0.300 148 F C 2.699 178.138 175.800 -0.602 0.000 1.095 148 F CA 1.906 59.498 58.000 -0.680 0.000 1.249 148 F CB -0.560 37.556 39.000 -1.474 0.000 0.995 148 F HN 0.449 nan 8.300 nan 0.000 0.480 149 S N -1.127 114.457 115.700 -0.193 0.000 2.419 149 S HA -0.174 4.296 4.470 0.000 0.000 0.235 149 S C 1.110 175.756 174.600 0.075 0.000 1.019 149 S CA 1.574 59.825 58.200 0.085 0.000 0.982 149 S CB -0.437 62.854 63.200 0.152 0.000 0.789 149 S HN 0.375 nan 8.310 nan 0.000 0.490 150 D N 1.019 121.429 120.400 0.017 0.000 2.525 150 D HA 0.419 5.059 4.640 0.000 0.000 0.229 150 D C -0.251 176.055 176.300 0.010 0.000 1.202 150 D CA 0.037 54.049 54.000 0.020 0.000 0.828 150 D CB 0.347 41.151 40.800 0.008 0.000 1.008 150 D HN 0.399 nan 8.370 nan 0.000 0.493 151 L N 0.112 121.347 121.223 0.020 0.000 2.354 151 L HA 0.492 4.832 4.340 0.000 0.000 0.264 151 L C -0.118 176.794 176.870 0.071 0.000 1.008 151 L CA -0.714 54.141 54.840 0.026 0.000 0.819 151 L CB 2.382 44.436 42.059 -0.010 0.000 1.339 151 L HN -0.191 nan 8.230 nan 0.000 0.420 152 N N 0.856 119.593 118.700 0.061 0.000 3.116 152 N HA 0.782 5.522 4.740 0.000 0.000 0.244 152 N C -1.917 173.627 175.510 0.057 0.000 1.485 152 N CA -0.353 52.738 53.050 0.069 0.000 0.884 152 N CB 2.359 40.879 38.487 0.055 0.000 1.415 152 N HN 0.501 nan 8.380 nan 0.000 0.524 153 L N -2.110 119.143 121.223 0.049 0.000 3.041 153 L HA 0.844 5.184 4.340 0.000 0.000 0.278 153 L C -1.657 175.219 176.870 0.011 0.000 1.051 153 L CA -0.873 53.997 54.840 0.051 0.000 0.957 153 L CB 1.177 43.293 42.059 0.095 0.000 1.538 153 L HN 0.182 nan 8.230 nan 0.000 0.393 154 V N -0.145 119.772 119.914 0.005 0.000 2.777 154 V HA 0.979 5.099 4.120 0.000 0.000 0.306 154 V C -1.093 174.938 176.094 -0.105 0.000 1.112 154 V CA 0.421 62.665 62.300 -0.094 0.000 0.917 154 V CB 1.694 33.456 31.823 -0.101 0.000 1.018 154 V HN 1.531 nan 8.190 nan 0.000 0.426 155 A N 5.484 128.170 122.820 -0.223 0.000 2.414 155 A HA 0.921 5.241 4.320 0.000 0.000 0.306 155 A C -1.142 176.332 177.584 -0.183 0.000 1.054 155 A CA -0.580 51.412 52.037 -0.075 0.000 0.724 155 A CB 1.440 20.498 19.000 0.097 0.000 1.267 155 A HN 0.962 nan 8.150 nan 0.000 0.418 156 H N 1.258 120.487 119.070 0.266 0.000 2.524 156 H HA 0.520 5.076 4.556 0.000 0.000 0.353 156 H C 1.037 176.510 175.328 0.242 0.000 1.136 156 H CA 0.087 56.280 56.048 0.242 0.000 1.193 156 H CB 2.190 32.043 29.762 0.152 0.000 1.558 156 H HN 0.776 nan 8.280 nan 0.000 0.515 157 A N 2.756 125.773 122.820 0.327 0.000 2.067 157 A HA -0.218 4.102 4.320 0.000 0.000 0.219 157 A C 1.747 179.372 177.584 0.069 0.000 1.158 157 A CA 1.545 53.639 52.037 0.095 0.000 0.661 157 A CB -0.608 18.427 19.000 0.059 0.000 0.801 157 A HN 0.815 nan 8.150 nan 0.000 0.452 158 N N -1.800 116.975 118.700 0.125 0.000 2.494 158 N HA 0.269 5.009 4.740 0.000 0.000 0.182 158 N C 1.055 176.616 175.510 0.085 0.000 1.076 158 N CA 1.560 54.656 53.050 0.077 0.000 0.908 158 N CB -0.033 38.489 38.487 0.057 0.000 0.967 158 N HN 0.590 nan 8.380 nan 0.000 0.449 159 G N -1.993 106.888 108.800 0.135 0.000 2.380 159 G HA2 -0.118 3.842 3.960 0.000 0.000 0.197 159 G HA3 -0.118 3.842 3.960 0.000 0.000 0.197 159 G C 0.335 175.395 174.900 0.266 0.000 1.001 159 G CA -0.292 44.894 45.100 0.143 0.000 0.668 159 G HN 0.697 nan 8.290 nan 0.000 0.483 160 G N 0.516 109.486 108.800 0.284 0.000 2.467 160 G HA2 0.738 4.698 3.960 0.000 0.000 0.257 160 G HA3 0.738 4.698 3.960 0.000 0.000 0.257 160 G C -0.323 174.907 174.900 0.550 0.000 1.227 160 G CA 0.431 45.737 45.100 0.342 0.000 0.835 160 G HN 1.579 nan 8.290 nan 0.000 0.556 161 F N -0.904 119.151 119.950 0.176 0.000 2.773 161 F HA 0.787 5.314 4.527 0.000 0.000 0.314 161 F C -0.830 175.014 175.800 0.073 0.000 1.160 161 F CA -1.569 56.498 58.000 0.111 0.000 0.920 161 F CB 1.587 40.626 39.000 0.065 0.000 1.323 161 F HN 0.692 nan 8.300 nan 0.000 0.457 162 S N 1.182 116.841 115.700 -0.068 0.000 2.562 162 S HA 0.702 5.172 4.470 0.000 0.000 0.274 162 S C -2.220 172.384 174.600 0.008 0.000 1.160 162 S CA -0.520 57.571 58.200 -0.183 0.000 0.933 162 S CB 1.438 64.578 63.200 -0.100 0.000 1.100 162 S HN 0.884 nan 8.310 nan 0.000 0.468 163 V N 4.668 124.582 119.914 -0.001 0.000 2.398 163 V HA 0.492 4.612 4.120 0.000 0.000 0.286 163 V C -0.752 175.347 176.094 0.009 0.000 1.026 163 V CA -0.646 61.688 62.300 0.055 0.000 0.868 163 V CB 1.650 33.527 31.823 0.090 0.000 0.982 163 V HN 0.837 nan 8.190 nan 0.000 0.443 164 D N 5.187 125.596 120.400 0.016 0.000 2.256 164 D HA 0.411 5.051 4.640 0.000 0.000 0.240 164 D C -0.321 175.984 176.300 0.007 0.000 1.062 164 D CA -0.141 53.863 54.000 0.006 0.000 0.832 164 D CB 2.097 42.903 40.800 0.010 0.000 1.135 164 D HN 0.433 nan 8.370 nan 0.000 0.484 165 M N 2.039 121.639 119.600 -0.001 0.000 2.227 165 M HA 0.235 4.715 4.480 0.000 0.000 0.335 165 M C 0.009 176.310 176.300 0.002 0.000 1.053 165 M CA -0.534 54.764 55.300 -0.004 0.000 0.973 165 M CB 2.009 34.601 32.600 -0.013 0.000 1.623 165 M HN 0.286 nan 8.290 nan 0.000 0.434 176 R N 2.029 122.527 120.500 -0.004 0.000 2.589 176 R HA 0.882 5.222 4.340 0.000 0.000 0.293 176 R C -0.095 176.196 176.300 -0.015 0.000 0.963 176 R CA -0.495 55.599 56.100 -0.009 0.000 0.905 176 R CB 2.056 32.351 30.300 -0.009 0.000 1.144 176 R HN 0.623 nan 8.270 nan 0.000 0.459 177 S N 3.464 119.150 115.700 -0.024 0.000 2.525 177 S HA 0.687 5.157 4.470 0.000 0.000 0.290 177 S C 0.002 174.570 174.600 -0.054 0.000 1.152 177 S CA -0.883 57.294 58.200 -0.038 0.000 1.072 177 S CB 0.920 64.093 63.200 -0.045 0.000 1.027 177 S HN 0.627 nan 8.310 nan 0.000 0.500 178 L N -0.789 120.393 121.223 -0.069 0.000 2.341 178 L HA 0.765 5.105 4.340 0.000 0.000 0.254 178 L C -0.656 176.120 176.870 -0.156 0.000 1.040 178 L CA -1.125 53.666 54.840 -0.080 0.000 0.837 178 L CB 1.823 43.860 42.059 -0.038 0.000 1.425 178 L HN 0.711 nan 8.230 nan 0.000 0.414 179 K N 0.878 121.183 120.400 -0.158 0.000 2.920 179 K HA 0.488 4.808 4.320 0.000 0.000 0.175 179 K C -2.616 174.027 176.600 0.072 0.000 1.099 179 K CA -1.494 54.615 56.287 -0.297 0.000 0.939 179 K CB 0.924 33.167 32.500 -0.427 0.000 1.148 179 K HN 0.419 nan 8.250 nan 0.000 0.613 180 P HA -0.026 nan 4.420 nan 0.000 0.266 180 P C -0.298 177.151 177.300 0.248 0.000 1.193 180 P CA 0.090 63.305 63.100 0.192 0.000 0.770 180 P CB 0.698 32.486 31.700 0.147 0.000 0.836 181 D N 0.579 121.082 120.400 0.172 0.000 2.366 181 D HA 0.141 4.781 4.640 0.000 0.000 0.205 181 D C 0.040 176.460 176.300 0.201 0.000 1.022 181 D CA 0.927 55.030 54.000 0.173 0.000 0.868 181 D CB 0.297 41.188 40.800 0.151 0.000 0.953 181 D HN 0.255 nan 8.370 nan 0.000 0.514 182 F N 0.061 120.008 119.950 -0.005 0.000 2.693 182 F HA 0.378 4.905 4.527 0.000 0.000 0.309 182 F C -1.747 174.013 175.800 -0.066 0.000 1.129 182 F CA -1.040 56.938 58.000 -0.036 0.000 0.948 182 F CB 1.702 40.677 39.000 -0.041 0.000 1.315 182 F HN -0.353 nan 8.300 nan 0.000 0.447 183 V N 5.000 124.908 119.914 -0.010 0.000 2.841 183 V HA 0.751 4.871 4.120 0.000 0.000 0.310 183 V C -2.239 173.886 176.094 0.051 0.000 1.090 183 V CA -0.684 61.615 62.300 -0.002 0.000 0.930 183 V CB 1.970 33.728 31.823 -0.109 0.000 1.014 183 V HN 0.777 nan 8.190 nan 0.000 0.425 184 L N 7.522 128.727 121.223 -0.030 0.000 2.316 184 L HA 0.660 5.000 4.340 0.000 0.000 0.280 184 L C -0.773 175.982 176.870 -0.193 0.000 1.006 184 L CA 0.083 54.870 54.840 -0.087 0.000 0.836 184 L CB 1.232 43.166 42.059 -0.207 0.000 1.221 184 L HN 0.622 nan 8.230 nan 0.000 0.418 185 I N 5.958 126.448 120.570 -0.134 0.000 2.291 185 I HA 0.374 4.544 4.170 0.000 0.000 0.290 185 I C 0.740 176.779 176.117 -0.131 0.000 1.050 185 I CA -0.367 60.850 61.300 -0.137 0.000 1.245 185 I CB 0.630 38.619 38.000 -0.018 0.000 1.405 185 I HN 0.598 nan 8.210 nan 0.000 0.478 186 R N 3.948 124.341 120.500 -0.178 0.000 2.397 186 R HA 0.241 4.581 4.340 0.000 0.000 0.241 186 R C 0.133 176.361 176.300 -0.121 0.000 0.914 186 R CA 0.054 56.074 56.100 -0.135 0.000 1.071 186 R CB 0.512 30.739 30.300 -0.122 0.000 1.116 186 R HN 0.618 nan 8.270 nan 0.000 0.524 187 Q N 0.062 119.813 119.800 -0.082 0.000 2.348 187 Q HA 0.221 4.561 4.340 0.000 0.000 0.271 187 Q C -0.849 175.235 176.000 0.139 0.000 1.067 187 Q CA -0.757 55.041 55.803 -0.008 0.000 0.839 187 Q CB 1.565 30.349 28.738 0.077 0.000 1.354 187 Q HN 0.201 nan 8.270 nan 0.000 0.447 188 H N 1.347 120.519 119.070 0.170 0.000 3.004 188 H HA 0.037 4.593 4.556 0.000 0.000 0.316 188 H C 0.258 175.718 175.328 0.220 0.000 1.014 188 H CA 0.623 56.737 56.048 0.110 0.000 1.454 188 H CB 1.331 30.967 29.762 -0.210 0.000 1.472 188 H HN 0.820 nan 8.280 nan 0.000 0.571 189 A N 4.265 127.251 122.820 0.276 0.000 2.067 189 A HA 0.009 4.329 4.320 0.000 0.000 0.217 189 A C 0.325 177.969 177.584 0.101 0.000 1.156 189 A CA 0.618 52.610 52.037 -0.075 0.000 0.683 189 A CB 0.133 19.158 19.000 0.042 0.000 0.808 189 A HN 0.472 nan 8.150 nan 0.000 0.455 190 F N -1.434 118.576 119.950 0.100 0.000 2.601 190 F HA 0.611 5.138 4.527 0.000 0.000 0.309 190 F C -0.562 175.397 175.800 0.266 0.000 1.089 190 F CA -0.562 57.455 58.000 0.028 0.000 0.940 190 F CB 1.889 40.785 39.000 -0.172 0.000 1.273 190 F HN -0.105 nan 8.300 nan 0.000 0.450 191 S N 4.849 120.013 115.700 -0.893 0.000 2.542 191 S HA 0.395 4.865 4.470 0.000 0.000 0.276 191 S C -0.372 173.644 174.600 -0.972 0.000 1.148 191 S CA -0.666 57.147 58.200 -0.645 0.000 0.886 191 S CB 1.378 64.460 63.200 -0.197 0.000 1.109 191 S HN 0.777 nan 8.310 nan 0.000 0.458 192 M N 2.849 122.062 119.600 -0.646 0.000 2.568 192 M HA 0.268 4.748 4.480 0.000 0.000 0.226 192 M C 0.734 176.863 176.300 -0.285 0.000 1.148 192 M CA 0.117 55.145 55.300 -0.452 0.000 1.007 192 M CB -0.292 32.145 32.600 -0.271 0.000 1.651 192 M HN 0.671 nan 8.290 nan 0.000 0.488 193 A N 0.801 123.462 122.820 -0.265 0.000 2.286 193 A HA 0.466 4.786 4.320 0.000 0.000 0.286 193 A C 0.132 177.617 177.584 -0.165 0.000 1.097 193 A CA -0.545 51.390 52.037 -0.169 0.000 0.821 193 A CB 0.488 19.415 19.000 -0.122 0.000 1.076 193 A HN 0.390 nan 8.150 nan 0.000 0.490 194 R N 1.274 121.706 120.500 -0.114 0.000 2.537 194 R HA -0.009 4.331 4.340 0.000 0.000 0.281 194 R C -0.240 175.997 176.300 -0.105 0.000 0.988 194 R CA 0.554 56.594 56.100 -0.100 0.000 1.077 194 R CB -0.061 30.202 30.300 -0.063 0.000 0.932 194 R HN 0.807 nan 8.270 nan 0.000 0.409 195 N N 0.967 119.588 118.700 -0.133 0.000 2.747 195 N HA -0.159 4.581 4.740 0.000 0.000 0.249 195 N C 0.399 175.735 175.510 -0.290 0.000 1.107 195 N CA 1.279 54.236 53.050 -0.156 0.000 0.707 195 N CB -1.104 37.366 38.487 -0.028 0.000 1.054 195 N HN 0.923 nan 8.380 nan 0.000 0.555 196 G N -1.101 107.471 108.800 -0.380 0.000 3.192 196 G HA2 0.015 3.975 3.960 0.000 0.000 0.239 196 G HA3 0.015 3.975 3.960 0.000 0.000 0.239 196 G C -0.038 174.448 174.900 -0.690 0.000 1.084 196 G CA 0.017 44.856 45.100 -0.436 0.000 0.784 196 G HN 0.253 nan 8.290 nan 0.000 0.540 197 D N 0.400 120.393 120.400 -0.677 0.000 2.411 197 D HA 0.264 4.904 4.640 0.000 0.000 0.225 197 D C -0.400 175.585 176.300 -0.526 0.000 1.156 197 D CA -0.744 53.041 54.000 -0.358 0.000 0.874 197 D CB 0.485 41.254 40.800 -0.053 0.000 1.034 197 D HN 0.181 nan 8.370 nan 0.000 0.502 198 Y N 2.219 122.462 120.300 -0.094 0.000 2.660 198 Y HA 0.279 4.829 4.550 0.000 0.000 0.254 198 Y C 1.921 177.704 175.900 -0.196 0.000 1.176 198 Y CA -0.447 57.500 58.100 -0.255 0.000 1.195 198 Y CB 0.223 38.197 38.460 -0.811 0.000 1.190 198 Y HN 0.274 nan 8.280 nan 0.000 0.535 199 R N 0.056 120.555 120.500 -0.001 0.000 2.127 199 R HA -0.174 4.166 4.340 0.000 0.000 0.238 199 R C 2.273 178.596 176.300 0.038 0.000 1.134 199 R CA 1.754 57.836 56.100 -0.030 0.000 0.975 199 R CB -0.300 29.893 30.300 -0.179 0.000 0.865 199 R HN 0.388 nan 8.270 nan 0.000 0.447 200 S N 0.844 116.567 115.700 0.039 0.000 2.402 200 S HA -0.084 4.386 4.470 0.000 0.000 0.229 200 S C 2.011 176.657 174.600 0.076 0.000 1.021 200 S CA 0.809 59.037 58.200 0.047 0.000 0.974 200 S CB -0.333 62.884 63.200 0.028 0.000 0.800 200 S HN 0.227 nan 8.310 nan 0.000 0.484 201 L N 0.935 122.234 121.223 0.126 0.000 2.056 201 L HA -0.009 4.331 4.340 0.000 0.000 0.207 201 L C 2.651 179.625 176.870 0.173 0.000 1.078 201 L CA 0.853 55.798 54.840 0.175 0.000 0.749 201 L CB -0.557 41.686 42.059 0.306 0.000 0.901 201 L HN 0.250 nan 8.230 nan 0.000 0.433 202 V N 0.099 120.120 119.914 0.178 0.000 2.515 202 V HA -0.263 3.857 4.120 0.000 0.000 0.250 202 V C 2.258 178.425 176.094 0.122 0.000 1.058 202 V CA 1.550 63.952 62.300 0.170 0.000 1.064 202 V CB -0.251 31.680 31.823 0.180 0.000 0.675 202 V HN 0.334 nan 8.190 nan 0.000 0.461 203 I N 0.594 121.234 120.570 0.118 0.000 2.353 203 I HA -0.103 4.067 4.170 0.000 0.000 0.248 203 I C 2.556 178.718 176.117 0.075 0.000 1.119 203 I CA 1.531 62.880 61.300 0.081 0.000 1.417 203 I CB -0.842 37.205 38.000 0.078 0.000 1.078 203 I HN 0.401 nan 8.210 nan 0.000 0.421 204 G N 1.223 110.054 108.800 0.052 0.000 2.404 204 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 204 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 204 G C 1.716 176.645 174.900 0.049 0.000 1.174 204 G CA 0.348 45.464 45.100 0.026 0.000 0.780 204 G HN 0.227 nan 8.290 nan 0.000 0.537 205 L N -0.008 121.235 121.223 0.034 0.000 2.043 205 L HA -0.181 4.159 4.340 0.000 0.000 0.212 205 L C 2.951 179.780 176.870 -0.069 0.000 1.075 205 L CA 1.691 56.514 54.840 -0.029 0.000 0.752 205 L CB -0.356 41.701 42.059 -0.004 0.000 0.891 205 L HN 0.279 nan 8.230 nan 0.000 0.432 206 Q N -0.791 118.998 119.800 -0.019 0.000 2.123 206 Q HA -0.235 4.105 4.340 0.000 0.000 0.199 206 Q C 2.062 178.043 176.000 -0.031 0.000 0.966 206 Q CA 1.499 57.276 55.803 -0.044 0.000 0.845 206 Q CB -0.402 28.315 28.738 -0.035 0.000 0.907 206 Q HN 0.479 nan 8.270 nan 0.000 0.439 207 Y N -0.274 119.963 120.300 -0.105 0.000 2.224 207 Y HA -0.114 4.437 4.550 0.000 0.000 0.289 207 Y C 1.880 177.707 175.900 -0.122 0.000 1.146 207 Y CA 1.598 59.642 58.100 -0.094 0.000 1.182 207 Y CB -0.246 38.173 38.460 -0.069 0.000 0.983 207 Y HN 0.231 nan 8.280 nan 0.000 0.524 208 A N -0.669 122.151 122.820 0.001 0.000 2.208 208 A HA 0.280 4.600 4.320 0.000 0.000 0.209 208 A C 1.781 179.172 177.584 -0.321 0.000 1.161 208 A CA 0.802 52.706 52.037 -0.223 0.000 0.782 208 A CB -1.178 17.500 19.000 -0.537 0.000 0.816 208 A HN 0.820 nan 8.150 nan 0.000 0.477 209 G N -0.448 108.216 108.800 -0.227 0.000 2.198 209 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 209 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 209 G C -0.050 174.710 174.900 -0.234 0.000 1.042 209 G CA 0.285 45.265 45.100 -0.201 0.000 0.791 209 G HN 0.501 nan 8.290 nan 0.000 0.502 210 I N 1.196 121.598 120.570 -0.281 0.000 2.352 210 I HA 0.264 4.434 4.170 0.000 0.000 0.290 210 I C -1.665 174.266 176.117 -0.310 0.000 1.036 210 I CA -2.260 58.870 61.300 -0.284 0.000 1.336 210 I CB 1.114 38.940 38.000 -0.290 0.000 1.407 210 I HN -0.094 nan 8.210 nan 0.000 0.497 211 P HA 0.089 nan 4.420 nan 0.000 0.268 211 P C -0.515 176.099 177.300 -1.142 0.000 1.205 211 P CA 0.024 62.762 63.100 -0.604 0.000 0.771 211 P CB 0.886 32.309 31.700 -0.461 0.000 0.858 212 S N 1.423 116.584 115.700 -0.898 0.000 2.685 212 S HA 0.710 5.180 4.470 0.000 0.000 0.282 212 S C -1.669 172.805 174.600 -0.210 0.000 1.159 212 S CA -0.635 57.157 58.200 -0.680 0.000 0.833 212 S CB 1.122 64.151 63.200 -0.285 0.000 1.151 212 S HN 0.098 nan 8.310 nan 0.000 0.485 213 V N 3.629 123.570 119.914 0.044 0.000 2.577 213 V HA 0.443 4.564 4.120 0.000 0.000 0.294 213 V C -0.739 175.380 176.094 0.041 0.000 1.052 213 V CA -0.944 61.437 62.300 0.135 0.000 0.891 213 V CB 1.683 33.665 31.823 0.264 0.000 1.017 213 V HN 0.898 nan 8.190 nan 0.000 0.436 214 N N 1.953 120.663 118.700 0.016 0.000 2.317 214 N HA 0.229 4.969 4.740 0.000 0.000 0.245 214 N C 0.566 176.099 175.510 0.038 0.000 1.294 214 N CA -0.021 53.051 53.050 0.038 0.000 0.924 214 N CB 0.702 39.199 38.487 0.017 0.000 1.186 214 N HN 0.807 nan 8.380 nan 0.000 0.495 215 S N -0.319 115.421 115.700 0.066 0.000 2.558 215 S HA -0.008 4.462 4.470 0.000 0.000 0.287 215 S C 1.665 176.309 174.600 0.073 0.000 1.321 215 S CA -0.352 57.882 58.200 0.057 0.000 1.048 215 S CB 0.077 63.343 63.200 0.110 0.000 0.844 215 S HN 0.444 nan 8.310 nan 0.000 0.512 216 L N 1.289 122.536 121.223 0.039 0.000 2.131 216 L HA -0.122 4.218 4.340 0.000 0.000 0.210 216 L C 2.823 179.760 176.870 0.112 0.000 1.092 216 L CA 1.687 56.563 54.840 0.059 0.000 0.759 216 L CB -0.833 41.233 42.059 0.012 0.000 0.903 216 L HN 0.902 nan 8.230 nan 0.000 0.435 217 H N 0.389 119.479 119.070 0.033 0.000 2.387 217 H HA -0.155 4.401 4.556 0.000 0.000 0.299 217 H C 2.324 177.709 175.328 0.095 0.000 1.090 217 H CA 1.919 57.991 56.048 0.040 0.000 1.332 217 H CB 0.329 30.110 29.762 0.033 0.000 1.386 217 H HN 0.422 nan 8.280 nan 0.000 0.516 218 S N -0.240 115.588 115.700 0.213 0.000 2.414 218 S HA -0.046 4.424 4.470 0.000 0.000 0.227 218 S C 2.333 177.083 174.600 0.250 0.000 1.022 218 S CA 0.902 59.260 58.200 0.264 0.000 0.958 218 S CB -0.646 62.784 63.200 0.383 0.000 0.797 218 S HN 0.169 nan 8.310 nan 0.000 0.493 219 V N 0.957 120.973 119.914 0.169 0.000 2.307 219 V HA -0.137 3.983 4.120 0.000 0.000 0.245 219 V C 2.281 178.481 176.094 0.176 0.000 1.045 219 V CA 2.044 64.446 62.300 0.171 0.000 1.024 219 V CB -1.136 30.772 31.823 0.141 0.000 0.651 219 V HN 0.613 nan 8.190 nan 0.000 0.449 220 Y N 1.632 121.911 120.300 -0.034 0.000 2.128 220 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 220 Y C 2.439 178.220 175.900 -0.198 0.000 1.154 220 Y CA 2.035 60.060 58.100 -0.124 0.000 1.149 220 Y CB -0.363 37.992 38.460 -0.174 0.000 0.976 220 Y HN 0.259 nan 8.280 nan 0.000 0.505 221 N N -0.693 117.937 118.700 -0.117 0.000 2.512 221 N HA -0.134 4.606 4.740 0.000 0.000 0.183 221 N C 0.862 176.276 175.510 -0.159 0.000 1.073 221 N CA 0.698 53.537 53.050 -0.352 0.000 0.911 221 N CB -0.266 37.585 38.487 -1.061 0.000 0.964 221 N HN 0.336 nan 8.380 nan 0.000 0.447 222 F N 0.172 120.077 119.950 -0.075 0.000 2.797 222 F HA 0.105 4.632 4.527 0.000 0.000 0.302 222 F C 1.514 177.417 175.800 0.172 0.000 1.130 222 F CA -0.052 58.048 58.000 0.167 0.000 1.387 222 F CB 0.142 39.279 39.000 0.229 0.000 1.107 222 F HN -0.008 nan 8.300 nan 0.000 0.577 223 C N 0.617 119.932 119.300 0.026 0.000 2.509 223 C HA 0.094 4.554 4.460 0.000 0.000 0.301 223 C C -0.037 174.649 174.990 -0.507 0.000 1.317 223 C CA 0.203 59.055 59.018 -0.276 0.000 1.667 223 C CB -1.794 25.645 27.740 -0.501 0.000 1.717 223 C HN 0.179 nan 8.230 nan 0.000 0.595 224 D N -0.307 120.084 120.400 -0.015 0.000 2.319 224 D HA 0.079 4.719 4.640 0.000 0.000 0.237 224 D C 0.380 176.953 176.300 0.455 0.000 1.353 224 D CA -0.273 53.904 54.000 0.295 0.000 0.992 224 D CB 0.828 41.686 40.800 0.098 0.000 1.368 224 D HN 0.156 nan 8.370 nan 0.000 0.564 225 K N 0.981 121.780 120.400 0.666 0.000 2.059 225 K HA -0.168 4.153 4.320 0.000 0.000 0.212 225 K C -0.936 175.801 176.600 0.228 0.000 1.050 225 K CA 1.519 58.019 56.287 0.355 0.000 0.927 225 K CB -0.414 32.224 32.500 0.230 0.000 0.714 225 K HN 0.247 nan 8.250 nan 0.000 0.447 226 P HA -0.189 nan 4.420 nan 0.000 0.222 226 P C 0.660 177.944 177.300 -0.027 0.000 1.147 226 P CA 0.834 63.900 63.100 -0.056 0.000 0.790 226 P CB -0.075 31.414 31.700 -0.352 0.000 0.780 227 W N -0.038 121.170 121.300 -0.153 0.000 2.418 227 W HA -0.097 4.563 4.660 0.000 0.000 0.292 227 W C 1.262 177.792 176.519 0.019 0.000 1.213 227 W CA 0.806 58.091 57.345 -0.099 0.000 1.283 227 W CB -0.193 29.214 29.460 -0.090 0.000 1.119 227 W HN -0.247 nan 8.180 nan 0.000 0.542 228 V N 0.678 120.630 119.914 0.064 0.000 2.346 228 V HA -0.289 3.831 4.120 0.000 0.000 0.244 228 V C 1.977 178.000 176.094 -0.118 0.000 1.037 228 V CA 1.862 64.091 62.300 -0.118 0.000 1.029 228 V CB -1.340 30.308 31.823 -0.291 0.000 0.663 228 V HN 0.067 nan 8.190 nan 0.000 0.454 229 F N 1.522 121.401 119.950 -0.118 0.000 2.154 229 F HA -0.240 4.287 4.527 0.000 0.000 0.301 229 F C 2.308 178.021 175.800 -0.144 0.000 1.087 229 F CA 1.424 59.368 58.000 -0.093 0.000 1.274 229 F CB -0.359 38.607 39.000 -0.056 0.000 1.009 229 F HN 0.094 nan 8.300 nan 0.000 0.485 230 A N -0.382 122.416 122.820 -0.037 0.000 1.940 230 A HA -0.235 4.085 4.320 0.000 0.000 0.219 230 A C 2.157 179.575 177.584 -0.276 0.000 1.176 230 A CA 1.656 53.595 52.037 -0.164 0.000 0.631 230 A CB -0.641 18.184 19.000 -0.292 0.000 0.814 230 A HN 0.446 nan 8.150 nan 0.000 0.446 231 Q N -0.629 118.946 119.800 -0.375 0.000 2.084 231 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 231 Q C 2.202 178.014 176.000 -0.312 0.000 0.978 231 Q CA 1.619 57.171 55.803 -0.417 0.000 0.844 231 Q CB -0.454 27.938 28.738 -0.576 0.000 0.898 231 Q HN 0.775 nan 8.270 nan 0.000 0.426 232 M N -0.227 119.198 119.600 -0.292 0.000 2.213 232 M HA -0.122 4.359 4.480 0.000 0.000 0.263 232 M C 2.208 178.430 176.300 -0.130 0.000 1.062 232 M CA 0.862 56.050 55.300 -0.188 0.000 1.105 232 M CB -0.260 32.168 32.600 -0.286 0.000 1.385 232 M HN -0.024 nan 8.290 nan 0.000 0.417 233 V N 0.419 120.213 119.914 -0.200 0.000 2.407 233 V HA -0.260 3.860 4.120 0.000 0.000 0.248 233 V C 2.441 178.519 176.094 -0.026 0.000 1.055 233 V CA 1.848 64.116 62.300 -0.052 0.000 1.049 233 V CB -0.796 31.023 31.823 -0.007 0.000 0.662 233 V HN 0.490 nan 8.190 nan 0.000 0.455 234 R N -0.198 120.231 120.500 -0.119 0.000 2.090 234 R HA -0.066 4.274 4.340 0.000 0.000 0.228 234 R C 2.250 178.449 176.300 -0.168 0.000 1.110 234 R CA 1.340 57.358 56.100 -0.136 0.000 0.973 234 R CB -0.204 29.988 30.300 -0.180 0.000 0.869 234 R HN 0.435 nan 8.270 nan 0.000 0.440 235 L N -0.233 120.843 121.223 -0.245 0.000 2.093 235 L HA -0.170 4.170 4.340 0.000 0.000 0.208 235 L C 2.591 179.254 176.870 -0.344 0.000 1.085 235 L CA 1.584 56.170 54.840 -0.423 0.000 0.755 235 L CB -0.598 40.990 42.059 -0.786 0.000 0.904 235 L HN 0.379 nan 8.230 nan 0.000 0.435 236 H N 0.524 119.502 119.070 -0.153 0.000 2.357 236 H HA -0.130 4.426 4.556 0.000 0.000 0.301 236 H C 2.192 177.529 175.328 0.016 0.000 1.082 236 H CA 1.630 57.747 56.048 0.114 0.000 1.342 236 H CB 0.163 30.042 29.762 0.195 0.000 1.389 236 H HN 0.099 nan 8.280 nan 0.000 0.511 237 K N 0.210 120.497 120.400 -0.190 0.000 2.057 237 K HA -0.140 4.180 4.320 0.000 0.000 0.206 237 K C 2.278 178.762 176.600 -0.194 0.000 1.050 237 K CA 1.377 57.526 56.287 -0.230 0.000 0.935 237 K CB -0.026 32.413 32.500 -0.103 0.000 0.715 237 K HN 0.269 nan 8.250 nan 0.000 0.439 238 K N 1.162 121.465 120.400 -0.162 0.000 2.057 238 K HA -0.087 4.233 4.320 0.000 0.000 0.206 238 K C 1.983 178.508 176.600 -0.126 0.000 1.050 238 K CA 0.978 57.183 56.287 -0.137 0.000 0.935 238 K CB 0.113 32.527 32.500 -0.143 0.000 0.715 238 K HN 0.059 nan 8.250 nan 0.000 0.439 239 L N -0.369 120.771 121.223 -0.138 0.000 2.202 239 L HA 0.173 4.513 4.340 0.000 0.000 0.205 239 L C 0.820 177.673 176.870 -0.030 0.000 1.083 239 L CA 0.394 55.195 54.840 -0.066 0.000 0.790 239 L CB -0.017 42.019 42.059 -0.039 0.000 0.942 239 L HN 0.496 nan 8.230 nan 0.000 0.452 240 G N -0.873 107.865 108.800 -0.102 0.000 2.650 240 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 240 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 240 G C 0.272 175.212 174.900 0.067 0.000 1.205 240 G CA -0.305 44.733 45.100 -0.104 0.000 0.781 240 G HN -0.043 nan 8.290 nan 0.000 0.648 241 T N 0.943 115.566 114.554 0.116 0.000 2.720 241 T HA -0.120 4.230 4.350 0.000 0.000 0.268 241 T C 2.229 177.035 174.700 0.177 0.000 1.037 241 T CA 2.247 64.508 62.100 0.268 0.000 1.144 241 T CB -0.209 68.784 68.868 0.208 0.000 0.864 241 T HN 0.656 nan 8.240 nan 0.000 0.444 242 E N 1.417 121.695 120.200 0.129 0.000 2.051 242 E HA -0.120 4.231 4.350 0.000 0.000 0.192 242 E C 2.276 178.989 176.600 0.189 0.000 0.991 242 E CA 0.985 57.458 56.400 0.121 0.000 0.799 242 E CB -0.309 29.438 29.700 0.077 0.000 0.748 242 E HN 0.510 nan 8.360 nan 0.000 0.449 243 E N -0.505 119.824 120.200 0.215 0.000 2.112 243 E HA 0.001 4.352 4.350 0.000 0.000 0.190 243 E C 0.178 177.110 176.600 0.555 0.000 0.979 243 E CA 0.329 56.911 56.400 0.303 0.000 0.814 243 E CB 0.045 29.875 29.700 0.216 0.000 0.762 243 E HN 0.119 nan 8.360 nan 0.000 0.460 244 F N 2.141 122.236 119.950 0.241 0.000 2.809 244 F HA 0.256 4.783 4.527 0.000 0.000 0.369 244 F C -2.354 173.489 175.800 0.071 0.000 1.225 244 F CA -2.727 55.358 58.000 0.142 0.000 1.201 244 F CB 1.622 40.688 39.000 0.110 0.000 1.527 244 F HN -0.239 nan 8.300 nan 0.000 0.565 245 P HA 0.028 nan 4.420 nan 0.000 0.235 245 P C -0.173 176.842 177.300 -0.476 0.000 1.765 245 P CA -0.025 62.931 63.100 -0.240 0.000 1.034 245 P CB 0.257 31.854 31.700 -0.170 0.000 1.984 246 L N 3.260 124.148 121.223 -0.558 0.000 2.462 246 L HA 0.130 4.470 4.340 0.000 0.000 0.272 246 L C 0.524 177.204 176.870 -0.316 0.000 1.166 246 L CA -0.420 54.090 54.840 -0.549 0.000 0.880 246 L CB -0.153 41.581 42.059 -0.542 0.000 1.142 246 L HN 0.165 nan 8.230 nan 0.000 0.473 247 I N 3.659 124.163 120.570 -0.110 0.000 2.948 247 I HA -0.080 4.090 4.170 0.000 0.000 0.290 247 I C 0.153 176.303 176.117 0.055 0.000 1.226 247 I CA 0.113 61.440 61.300 0.045 0.000 1.413 247 I CB 0.476 38.528 38.000 0.088 0.000 1.352 247 I HN 0.735 nan 8.210 nan 0.000 0.597 248 D N 5.144 125.564 120.400 0.033 0.000 2.351 248 D HA 0.220 4.860 4.640 0.000 0.000 0.251 248 D C -0.626 175.676 176.300 0.004 0.000 1.137 248 D CA 0.394 54.402 54.000 0.014 0.000 0.879 248 D CB 0.611 41.408 40.800 -0.006 0.000 1.181 248 D HN 0.410 nan 8.370 nan 0.000 0.448 249 Q N 1.340 121.138 119.800 -0.003 0.000 2.377 249 Q HA 0.453 4.793 4.340 0.000 0.000 0.279 249 Q C -1.545 174.385 176.000 -0.116 0.000 1.049 249 Q CA -0.779 54.958 55.803 -0.110 0.000 0.825 249 Q CB 1.893 30.424 28.738 -0.345 0.000 1.401 249 Q HN 0.394 nan 8.270 nan 0.000 0.404 250 T N 2.466 116.917 114.554 -0.171 0.000 2.824 250 T HA 0.473 4.823 4.350 0.000 0.000 0.282 250 T C -1.410 173.052 174.700 -0.396 0.000 0.993 250 T CA -0.343 61.589 62.100 -0.281 0.000 0.967 250 T CB 0.499 69.148 68.868 -0.364 0.000 0.960 250 T HN 0.406 nan 8.240 nan 0.000 0.441 251 F N 3.905 123.566 119.950 -0.481 0.000 2.415 251 F HA 0.606 5.133 4.527 0.000 0.000 0.348 251 F C -1.573 173.978 175.800 -0.415 0.000 1.119 251 F CA -1.292 56.484 58.000 -0.372 0.000 1.069 251 F CB 0.616 39.493 39.000 -0.205 0.000 1.124 251 F HN 0.486 nan 8.300 nan 0.000 0.472 252 Y N 7.599 127.417 120.300 -0.804 0.000 2.334 252 Y HA 0.368 4.918 4.550 0.000 0.000 0.336 252 Y C -1.879 173.487 175.900 -0.890 0.000 0.960 252 Y CA -2.472 55.262 58.100 -0.611 0.000 1.164 252 Y CB 1.199 39.502 38.460 -0.261 0.000 1.155 252 Y HN 0.483 nan 8.280 nan 0.000 0.478 253 P HA -0.143 nan 4.420 nan 0.000 0.218 253 P C -0.685 176.611 177.300 -0.006 0.000 1.148 253 P CA 1.524 64.509 63.100 -0.191 0.000 0.822 253 P CB 0.325 32.054 31.700 0.048 0.000 0.784 254 N N -4.094 114.592 118.700 -0.023 0.000 3.020 254 N HA 0.014 4.754 4.740 0.000 0.000 0.248 254 N C 0.828 176.307 175.510 -0.051 0.000 1.480 254 N CA -0.793 52.265 53.050 0.013 0.000 0.874 254 N CB -0.428 38.070 38.487 0.020 0.000 1.433 254 N HN -0.112 nan 8.380 nan 0.000 0.530 255 H N -0.336 118.680 119.070 -0.090 0.000 2.489 255 H HA 0.034 4.590 4.556 0.000 0.000 0.293 255 H C 0.201 175.442 175.328 -0.145 0.000 1.066 255 H CA 1.226 57.181 56.048 -0.156 0.000 1.305 255 H CB -0.003 29.674 29.762 -0.142 0.000 1.386 255 H HN 0.617 nan 8.280 nan 0.000 0.551 256 K N 0.422 120.309 120.400 -0.856 0.000 2.515 256 K HA -0.053 4.267 4.320 0.000 0.000 0.196 256 K C 1.245 177.707 176.600 -0.231 0.000 1.038 256 K CA 0.799 56.750 56.287 -0.560 0.000 0.967 256 K CB 0.299 32.525 32.500 -0.456 0.000 0.780 256 K HN 0.412 nan 8.250 nan 0.000 0.483 257 E N -0.048 120.052 120.200 -0.166 0.000 2.489 257 E HA 0.109 4.459 4.350 0.000 0.000 0.204 257 E C 0.147 176.699 176.600 -0.080 0.000 1.006 257 E CA 0.091 56.481 56.400 -0.017 0.000 0.936 257 E CB 0.441 30.222 29.700 0.135 0.000 1.002 257 E HN 0.294 nan 8.360 nan 0.000 0.488 258 M N 1.995 121.367 119.600 -0.379 0.000 2.821 258 M HA 0.155 4.635 4.480 0.000 0.000 0.305 258 M C 1.057 177.321 176.300 -0.059 0.000 1.466 258 M CA 0.122 55.075 55.300 -0.579 0.000 1.526 258 M CB 0.199 32.332 32.600 -0.779 0.000 1.321 258 M HN -0.021 nan 8.290 nan 0.000 0.492 259 L N 0.205 121.499 121.223 0.119 0.000 2.185 259 L HA 0.178 4.519 4.340 0.000 0.000 0.198 259 L C 1.090 178.129 176.870 0.282 0.000 1.079 259 L CA 0.402 55.342 54.840 0.167 0.000 0.780 259 L CB -0.089 42.029 42.059 0.099 0.000 0.955 259 L HN 0.698 nan 8.230 nan 0.000 0.462 260 S N -2.398 113.398 115.700 0.161 0.000 2.727 260 S HA 0.474 4.944 4.470 0.000 0.000 0.278 260 S C -0.830 173.491 174.600 -0.465 0.000 1.186 260 S CA -0.701 57.418 58.200 -0.135 0.000 0.836 260 S CB 2.091 65.285 63.200 -0.009 0.000 1.186 260 S HN -0.029 nan 8.310 nan 0.000 0.499 261 S N -0.147 115.194 115.700 -0.599 0.000 2.536 261 S HA 0.570 5.040 4.470 0.000 0.000 0.287 261 S C 1.064 175.373 174.600 -0.484 0.000 1.101 261 S CA 0.072 57.855 58.200 -0.696 0.000 0.950 261 S CB 1.330 63.767 63.200 -1.271 0.000 1.056 261 S HN 1.141 nan 8.310 nan 0.000 0.481 262 T N 0.840 115.202 114.554 -0.319 0.000 2.788 262 T HA 0.049 4.399 4.350 0.000 0.000 0.268 262 T C 0.964 175.535 174.700 -0.216 0.000 1.044 262 T CA 1.586 63.569 62.100 -0.195 0.000 1.139 262 T CB -0.783 68.007 68.868 -0.129 0.000 0.867 262 T HN 0.858 nan 8.240 nan 0.000 0.454 263 T N -1.449 112.897 114.554 -0.347 0.000 2.896 263 T HA 0.682 5.032 4.350 0.000 0.000 0.297 263 T C -1.706 172.689 174.700 -0.508 0.000 1.108 263 T CA -1.065 60.872 62.100 -0.271 0.000 1.004 263 T CB 1.894 70.674 68.868 -0.145 0.000 1.159 263 T HN 0.212 nan 8.240 nan 0.000 0.499 264 Y N -0.048 120.207 120.300 -0.075 0.000 2.553 264 Y HA 0.628 5.178 4.550 0.000 0.000 0.347 264 Y C -2.331 173.544 175.900 -0.040 0.000 1.019 264 Y CA -1.986 56.071 58.100 -0.073 0.000 1.032 264 Y CB 1.468 39.873 38.460 -0.091 0.000 1.284 264 Y HN 0.618 nan 8.280 nan 0.000 0.466 265 P HA 0.436 nan 4.420 nan 0.000 0.274 265 P C -1.313 176.031 177.300 0.073 0.000 1.256 265 P CA -0.493 62.670 63.100 0.105 0.000 0.795 265 P CB 1.134 32.745 31.700 -0.148 0.000 1.038 266 V N 0.338 120.288 119.914 0.060 0.000 3.102 266 V HA 0.514 4.634 4.120 0.000 0.000 0.312 266 V C -1.244 174.880 176.094 0.050 0.000 1.135 266 V CA -0.920 61.401 62.300 0.036 0.000 1.022 266 V CB 2.586 34.400 31.823 -0.015 0.000 1.056 266 V HN 0.193 nan 8.190 nan 0.000 0.436 267 V N 4.363 124.320 119.914 0.072 0.000 2.409 267 V HA 0.488 4.608 4.120 0.000 0.000 0.291 267 V C -0.367 175.804 176.094 0.129 0.000 1.020 267 V CA -0.535 61.812 62.300 0.078 0.000 0.848 267 V CB 1.724 33.614 31.823 0.111 0.000 0.990 267 V HN 0.613 nan 8.190 nan 0.000 0.430 268 V N 5.930 125.928 119.914 0.140 0.000 2.394 268 V HA 0.436 4.556 4.120 0.000 0.000 0.282 268 V C 0.023 176.188 176.094 0.117 0.000 1.031 268 V CA -0.696 61.684 62.300 0.134 0.000 0.881 268 V CB 1.596 33.471 31.823 0.087 0.000 0.982 268 V HN 0.809 nan 8.190 nan 0.000 0.451 269 K N 6.066 126.532 120.400 0.109 0.000 2.425 269 K HA 0.589 4.909 4.320 0.000 0.000 0.259 269 K C -0.843 175.813 176.600 0.093 0.000 0.978 269 K CA -0.358 55.984 56.287 0.092 0.000 0.883 269 K CB 1.747 34.298 32.500 0.085 0.000 1.110 269 K HN 0.593 nan 8.250 nan 0.000 0.436 270 M N 2.218 121.848 119.600 0.049 0.000 2.144 270 M HA 0.232 4.712 4.480 0.000 0.000 0.356 270 M C 1.013 177.307 176.300 -0.009 0.000 1.217 270 M CA 0.188 55.502 55.300 0.022 0.000 1.087 270 M CB 1.188 33.771 32.600 -0.030 0.000 1.609 270 M HN 0.937 nan 8.290 nan 0.000 0.467 271 G N 1.855 110.630 108.800 -0.043 0.000 2.581 271 G HA2 -0.324 3.636 3.960 0.000 0.000 0.291 271 G HA3 -0.324 3.636 3.960 0.000 0.000 0.291 271 G C -0.691 174.255 174.900 0.077 0.000 1.277 271 G CA 0.099 45.047 45.100 -0.253 0.000 0.959 271 G HN 0.904 nan 8.290 nan 0.000 0.554 272 H N 0.267 119.298 119.070 -0.067 0.000 2.762 272 H HA 0.678 5.234 4.556 0.000 0.000 0.310 272 H C 0.207 175.359 175.328 -0.293 0.000 1.004 272 H CA 0.624 56.670 56.048 -0.004 0.000 1.267 272 H CB 0.551 30.462 29.762 0.248 0.000 1.437 272 H HN 1.151 nan 8.280 nan 0.000 0.498 273 A N 4.388 126.859 122.820 -0.581 0.000 2.588 273 A HA 0.546 4.866 4.320 0.000 0.000 0.290 273 A C -1.455 175.579 177.584 -0.917 0.000 1.136 273 A CA -0.822 50.795 52.037 -0.700 0.000 0.681 273 A CB 1.468 20.271 19.000 -0.329 0.000 1.282 273 A HN 0.766 nan 8.150 nan 0.000 0.421 274 H N -0.686 118.259 119.070 -0.208 0.000 2.906 274 H HA 0.606 5.162 4.556 0.000 0.000 0.337 274 H C 0.268 175.541 175.328 -0.092 0.000 1.257 274 H CA -0.152 55.774 56.048 -0.204 0.000 1.192 274 H CB 1.449 30.969 29.762 -0.403 0.000 1.912 274 H HN 0.916 nan 8.280 nan 0.000 0.573 275 S N -0.592 115.168 115.700 0.100 0.000 3.445 275 S HA -0.222 4.248 4.470 0.000 0.000 0.319 275 S C 1.291 175.890 174.600 -0.001 0.000 1.209 275 S CA 1.579 59.812 58.200 0.054 0.000 0.934 275 S CB -1.443 61.793 63.200 0.060 0.000 0.999 275 S HN 1.319 nan 8.310 nan 0.000 0.582 276 G N -0.053 108.738 108.800 -0.014 0.000 2.194 276 G HA2 -0.330 3.630 3.960 0.000 0.000 0.236 276 G HA3 -0.330 3.630 3.960 0.000 0.000 0.236 276 G C 0.070 174.943 174.900 -0.045 0.000 0.987 276 G CA 0.225 45.298 45.100 -0.046 0.000 0.635 276 G HN 0.738 nan 8.290 nan 0.000 0.520 277 M N 1.211 120.781 119.600 -0.050 0.000 2.252 277 M HA 0.421 4.901 4.480 0.000 0.000 0.348 277 M C 1.551 177.813 176.300 -0.062 0.000 1.334 277 M CA 2.117 57.380 55.300 -0.061 0.000 1.071 277 M CB 0.234 32.786 32.600 -0.079 0.000 1.763 277 M HN 1.638 nan 8.290 nan 0.000 0.452 278 G N 3.497 112.271 108.800 -0.043 0.000 2.148 278 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 278 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 278 G C -0.446 174.463 174.900 0.015 0.000 0.981 278 G CA 0.325 45.407 45.100 -0.031 0.000 0.670 278 G HN 0.673 nan 8.290 nan 0.000 0.528 279 K N -0.191 120.237 120.400 0.046 0.000 2.358 279 K HA 0.692 5.012 4.320 0.000 0.000 0.260 279 K C -0.782 175.944 176.600 0.211 0.000 0.956 279 K CA -0.776 55.590 56.287 0.131 0.000 0.834 279 K CB 3.116 35.701 32.500 0.143 0.000 1.102 279 K HN 0.239 nan 8.250 nan 0.000 0.431 280 V N 2.530 122.582 119.914 0.230 0.000 2.876 280 V HA 0.386 4.506 4.120 0.000 0.000 0.312 280 V C -1.317 174.892 176.094 0.192 0.000 1.085 280 V CA -0.920 61.530 62.300 0.251 0.000 0.945 280 V CB 2.039 33.934 31.823 0.119 0.000 1.017 280 V HN 0.732 nan 8.190 nan 0.000 0.428 281 K N 4.274 124.742 120.400 0.114 0.000 2.227 281 K HA 0.672 4.992 4.320 0.000 0.000 0.280 281 K C -1.450 175.078 176.600 -0.121 0.000 1.041 281 K CA -0.446 55.696 56.287 -0.242 0.000 0.905 281 K CB 1.483 33.546 32.500 -0.729 0.000 1.068 281 K HN 0.565 nan 8.250 nan 0.000 0.470 282 V N 4.497 124.383 119.914 -0.048 0.000 2.417 282 V HA 0.126 4.246 4.120 0.000 0.000 0.291 282 V C -0.085 176.044 176.094 0.059 0.000 1.024 282 V CA -0.608 61.734 62.300 0.071 0.000 0.861 282 V CB 1.525 33.522 31.823 0.289 0.000 0.985 282 V HN 0.863 nan 8.190 nan 0.000 0.436 283 D N 2.904 123.282 120.400 -0.036 0.000 2.367 283 D HA 0.112 4.753 4.640 0.000 0.000 0.207 283 D C 0.411 176.555 176.300 -0.260 0.000 1.034 283 D CA 0.657 54.602 54.000 -0.092 0.000 0.861 283 D CB 0.410 41.134 40.800 -0.127 0.000 0.943 283 D HN 0.831 nan 8.370 nan 0.000 0.515 284 N N -1.832 116.580 118.700 -0.481 0.000 3.227 284 N HA 0.009 4.749 4.740 0.000 0.000 0.241 284 N C 0.326 175.307 175.510 -0.882 0.000 1.480 284 N CA -0.576 51.881 53.050 -0.987 0.000 0.886 284 N CB 1.133 39.322 38.487 -0.497 0.000 1.406 284 N HN -0.368 nan 8.380 nan 0.000 0.514 285 Q N -0.130 119.183 119.800 -0.812 0.000 2.077 285 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 285 Q C 1.129 177.170 176.000 0.068 0.000 0.989 285 Q CA 2.249 57.919 55.803 -0.221 0.000 0.853 285 Q CB -0.608 28.043 28.738 -0.146 0.000 0.907 285 Q HN 0.763 nan 8.270 nan 0.000 0.418 286 H N -0.850 118.171 119.070 -0.081 0.000 2.321 286 H HA -0.115 4.441 4.556 0.000 0.000 0.300 286 H C 1.460 176.779 175.328 -0.015 0.000 1.087 286 H CA 0.831 56.858 56.048 -0.035 0.000 1.319 286 H CB 0.161 29.890 29.762 -0.055 0.000 1.379 286 H HN 0.364 nan 8.280 nan 0.000 0.501 287 D N 0.356 120.815 120.400 0.097 0.000 2.144 287 D HA -0.152 4.488 4.640 0.000 0.000 0.199 287 D C 1.869 178.225 176.300 0.094 0.000 0.984 287 D CA 0.702 54.735 54.000 0.055 0.000 0.834 287 D CB -0.470 40.337 40.800 0.013 0.000 0.955 287 D HN 0.229 nan 8.370 nan 0.000 0.465 288 F N 1.445 121.394 119.950 -0.000 0.000 2.171 288 F HA -0.176 4.351 4.527 0.000 0.000 0.300 288 F C 2.273 178.087 175.800 0.024 0.000 1.090 288 F CA 1.429 59.464 58.000 0.059 0.000 1.293 288 F CB -0.081 39.027 39.000 0.180 0.000 1.013 288 F HN -0.068 nan 8.300 nan 0.000 0.486 289 Q N -0.330 119.549 119.800 0.133 0.000 2.167 289 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 289 Q C 1.721 177.680 176.000 -0.067 0.000 0.970 289 Q CA 1.502 57.320 55.803 0.024 0.000 0.855 289 Q CB -0.172 28.621 28.738 0.091 0.000 0.911 289 Q HN 0.371 nan 8.270 nan 0.000 0.438 290 D N 0.414 120.783 120.400 -0.051 0.000 2.103 290 D HA -0.107 4.533 4.640 0.000 0.000 0.199 290 D C 1.751 177.984 176.300 -0.112 0.000 0.978 290 D CA 0.780 54.736 54.000 -0.072 0.000 0.829 290 D CB -0.020 40.751 40.800 -0.048 0.000 0.981 290 D HN 0.120 nan 8.370 nan 0.000 0.464 291 I N 1.289 121.777 120.570 -0.137 0.000 2.361 291 I HA -0.190 3.980 4.170 0.000 0.000 0.251 291 I C 2.335 178.306 176.117 -0.242 0.000 1.133 291 I CA 0.635 61.833 61.300 -0.171 0.000 1.413 291 I CB -1.188 36.707 38.000 -0.175 0.000 1.073 291 I HN -0.119 nan 8.210 nan 0.000 0.424 292 A N 0.748 123.367 122.820 -0.334 0.000 1.969 292 A HA -0.181 4.139 4.320 0.000 0.000 0.218 292 A C 2.484 179.960 177.584 -0.179 0.000 1.169 292 A CA 1.973 53.817 52.037 -0.322 0.000 0.635 292 A CB -0.678 18.102 19.000 -0.367 0.000 0.810 292 A HN 0.555 nan 8.150 nan 0.000 0.445 293 S N -0.696 114.909 115.700 -0.157 0.000 2.453 293 S HA -0.044 4.426 4.470 0.000 0.000 0.231 293 S C 1.646 176.137 174.600 -0.182 0.000 1.005 293 S CA 1.156 59.260 58.200 -0.161 0.000 0.949 293 S CB -0.505 62.624 63.200 -0.118 0.000 0.774 293 S HN 0.211 nan 8.310 nan 0.000 0.510 294 V N 1.602 121.424 119.914 -0.153 0.000 2.379 294 V HA -0.071 4.049 4.120 0.000 0.000 0.245 294 V C 2.629 178.637 176.094 -0.144 0.000 1.044 294 V CA 1.346 63.566 62.300 -0.134 0.000 1.036 294 V CB -0.671 31.088 31.823 -0.107 0.000 0.664 294 V HN 0.448 nan 8.190 nan 0.000 0.453 295 V N 0.710 120.536 119.914 -0.147 0.000 2.392 295 V HA -0.298 3.822 4.120 0.000 0.000 0.249 295 V C 2.726 178.733 176.094 -0.145 0.000 1.059 295 V CA 2.002 64.230 62.300 -0.120 0.000 1.051 295 V CB -1.204 30.560 31.823 -0.098 0.000 0.658 295 V HN 0.566 nan 8.190 nan 0.000 0.455 296 A N -0.286 122.368 122.820 -0.276 0.000 1.978 296 A HA -0.148 4.172 4.320 0.000 0.000 0.220 296 A C 2.173 179.584 177.584 -0.288 0.000 1.170 296 A CA 1.717 53.432 52.037 -0.536 0.000 0.636 296 A CB -0.444 17.983 19.000 -0.955 0.000 0.810 296 A HN 0.539 nan 8.150 nan 0.000 0.448 297 L N -0.236 120.862 121.223 -0.208 0.000 2.240 297 L HA -0.085 4.255 4.340 0.000 0.000 0.211 297 L C 2.768 179.570 176.870 -0.113 0.000 1.106 297 L CA 1.571 56.325 54.840 -0.144 0.000 0.793 297 L CB -0.829 41.157 42.059 -0.121 0.000 0.927 297 L HN 0.637 nan 8.230 nan 0.000 0.446 298 T N -3.694 110.792 114.554 -0.112 0.000 3.072 298 T HA -0.096 4.254 4.350 0.000 0.000 0.266 298 T C 1.056 175.701 174.700 -0.092 0.000 1.127 298 T CA 0.112 62.151 62.100 -0.101 0.000 1.107 298 T CB -0.178 68.626 68.868 -0.107 0.000 0.910 298 T HN 0.219 nan 8.240 nan 0.000 0.513 299 K N 0.787 121.137 120.400 -0.083 0.000 3.016 299 K HA -0.162 4.158 4.320 0.000 0.000 0.262 299 K C 0.139 176.714 176.600 -0.042 0.000 1.043 299 K CA 0.880 57.138 56.287 -0.048 0.000 0.761 299 K CB -1.925 30.548 32.500 -0.046 0.000 1.230 299 K HN 0.603 nan 8.250 nan 0.000 0.485 300 T N -1.540 112.974 114.554 -0.067 0.000 2.654 300 T HA 0.528 4.878 4.350 0.000 0.000 0.289 300 T C -1.022 173.640 174.700 -0.064 0.000 1.062 300 T CA -0.811 61.219 62.100 -0.116 0.000 1.041 300 T CB 0.640 69.339 68.868 -0.281 0.000 1.417 300 T HN 0.208 nan 8.240 nan 0.000 0.510 301 Y N 0.507 120.835 120.300 0.047 0.000 2.260 301 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 301 Y C -0.124 175.778 175.900 0.004 0.000 1.317 301 Y CA -1.023 57.069 58.100 -0.014 0.000 1.514 301 Y CB -0.096 38.395 38.460 0.051 0.000 1.382 301 Y HN 0.774 nan 8.280 nan 0.000 0.581 302 A N 0.429 123.413 122.820 0.275 0.000 2.610 302 A HA 0.731 5.051 4.320 0.000 0.000 0.291 302 A C -0.751 176.968 177.584 0.225 0.000 1.086 302 A CA -0.326 51.859 52.037 0.247 0.000 0.677 302 A CB 0.949 20.024 19.000 0.126 0.000 1.278 302 A HN 1.308 nan 8.150 nan 0.000 0.414 303 T N -1.479 113.201 114.554 0.211 0.000 2.916 303 T HA 0.916 5.266 4.350 0.000 0.000 0.292 303 T C -0.344 174.465 174.700 0.181 0.000 1.055 303 T CA -0.130 62.047 62.100 0.128 0.000 1.009 303 T CB 1.807 70.681 68.868 0.009 0.000 1.118 303 T HN 2.270 nan 8.240 nan 0.000 0.497 304 A N 1.537 124.451 122.820 0.157 0.000 2.449 304 A HA 0.852 5.172 4.320 0.000 0.000 0.302 304 A C -0.692 176.922 177.584 0.050 0.000 1.048 304 A CA -0.916 51.245 52.037 0.207 0.000 0.708 304 A CB 1.379 20.653 19.000 0.457 0.000 1.274 304 A HN 1.138 nan 8.150 nan 0.000 0.410 305 E N 1.327 121.546 120.200 0.031 0.000 2.392 305 E HA 0.566 4.916 4.350 0.000 0.000 0.279 305 E C -3.120 173.462 176.600 -0.031 0.000 0.964 305 E CA -2.236 54.149 56.400 -0.026 0.000 0.777 305 E CB 1.735 31.410 29.700 -0.042 0.000 1.249 305 E HN 0.240 nan 8.360 nan 0.000 0.449 306 P HA -0.045 nan 4.420 nan 0.000 0.265 306 P C -0.952 176.304 177.300 -0.074 0.000 1.187 306 P CA 0.061 63.110 63.100 -0.085 0.000 0.766 306 P CB 0.081 31.712 31.700 -0.114 0.000 0.820 307 F N 4.636 124.477 119.950 -0.182 0.000 2.443 307 F HA 0.370 4.897 4.527 0.000 0.000 0.353 307 F C -0.214 175.453 175.800 -0.222 0.000 1.101 307 F CA -0.402 57.465 58.000 -0.222 0.000 1.226 307 F CB 0.092 38.939 39.000 -0.256 0.000 1.140 307 F HN 0.143 nan 8.300 nan 0.000 0.557 308 I N 5.717 125.626 120.570 -1.102 0.000 2.382 308 I HA 0.139 4.309 4.170 0.000 0.000 0.286 308 I C -0.724 174.705 176.117 -1.146 0.000 1.002 308 I CA -0.807 59.938 61.300 -0.925 0.000 1.135 308 I CB 1.261 38.844 38.000 -0.695 0.000 1.288 308 I HN 0.457 nan 8.210 nan 0.000 0.448 309 D N 6.777 126.715 120.400 -0.770 0.000 2.383 309 D HA 0.305 4.945 4.640 0.000 0.000 0.245 309 D C -0.082 176.056 176.300 -0.271 0.000 1.263 309 D CA 0.067 53.813 54.000 -0.424 0.000 0.936 309 D CB 0.738 41.467 40.800 -0.118 0.000 1.053 309 D HN 0.561 nan 8.370 nan 0.000 0.507 310 A N 4.053 126.734 122.820 -0.230 0.000 2.304 310 A HA 0.256 4.576 4.320 0.000 0.000 0.301 310 A C 1.341 178.893 177.584 -0.053 0.000 1.132 310 A CA -0.580 51.363 52.037 -0.155 0.000 0.819 310 A CB 0.968 19.898 19.000 -0.117 0.000 1.094 310 A HN 0.580 nan 8.150 nan 0.000 0.492 311 K N -0.217 120.129 120.400 -0.090 0.000 2.103 311 K HA 0.037 4.357 4.320 0.000 0.000 0.204 311 K C -0.565 176.158 176.600 0.205 0.000 1.052 311 K CA 1.513 57.832 56.287 0.053 0.000 0.945 311 K CB -0.076 32.471 32.500 0.079 0.000 0.722 311 K HN 0.810 nan 8.250 nan 0.000 0.443 312 Y N -1.602 118.799 120.300 0.169 0.000 2.765 312 Y HA 0.234 4.784 4.550 0.000 0.000 0.350 312 Y C -2.174 173.828 175.900 0.169 0.000 1.196 312 Y CA -2.377 55.813 58.100 0.151 0.000 1.119 312 Y CB 0.309 38.852 38.460 0.140 0.000 1.368 312 Y HN -0.006 nan 8.280 nan 0.000 0.463 313 D N 0.415 121.041 120.400 0.376 0.000 2.269 313 D HA 0.711 5.351 4.640 0.000 0.000 0.244 313 D C -1.292 175.226 176.300 0.363 0.000 0.992 313 D CA -0.783 53.389 54.000 0.286 0.000 0.894 313 D CB 2.472 43.382 40.800 0.182 0.000 1.248 313 D HN 0.559 nan 8.370 nan 0.000 0.468 314 V N 0.292 120.383 119.914 0.294 0.000 2.864 314 V HA 0.626 4.746 4.120 0.000 0.000 0.314 314 V C -0.427 175.756 176.094 0.147 0.000 1.073 314 V CA -0.984 61.452 62.300 0.228 0.000 0.956 314 V CB 1.886 33.845 31.823 0.226 0.000 1.023 314 V HN 0.624 nan 8.190 nan 0.000 0.435 315 R N 1.588 122.156 120.500 0.114 0.000 2.538 315 R HA 0.710 5.050 4.340 0.000 0.000 0.292 315 R C -2.059 174.292 176.300 0.085 0.000 1.008 315 R CA -0.382 55.789 56.100 0.119 0.000 0.896 315 R CB 2.158 32.547 30.300 0.148 0.000 1.187 315 R HN 0.544 nan 8.270 nan 0.000 0.440 316 V N 5.585 125.549 119.914 0.083 0.000 2.347 316 V HA 0.249 4.369 4.120 0.000 0.000 0.280 316 V C -0.094 176.094 176.094 0.157 0.000 1.021 316 V CA -0.585 61.763 62.300 0.080 0.000 0.847 316 V CB 1.348 33.220 31.823 0.082 0.000 0.990 316 V HN 0.741 nan 8.190 nan 0.000 0.444 317 Q N 4.106 124.001 119.800 0.158 0.000 2.257 317 Q HA 0.709 5.049 4.340 0.000 0.000 0.262 317 Q C -0.902 175.135 176.000 0.063 0.000 0.997 317 Q CA -1.022 54.857 55.803 0.127 0.000 0.873 317 Q CB 2.677 31.496 28.738 0.135 0.000 1.312 317 Q HN 0.586 nan 8.270 nan 0.000 0.450 318 K N 3.215 123.605 120.400 -0.016 0.000 2.613 318 K HA 0.416 4.736 4.320 0.000 0.000 0.248 318 K C -1.633 174.885 176.600 -0.137 0.000 0.959 318 K CA -0.483 55.682 56.287 -0.204 0.000 0.855 318 K CB 1.167 33.522 32.500 -0.242 0.000 1.143 318 K HN 0.777 nan 8.250 nan 0.000 0.437 319 I N 5.191 125.672 120.570 -0.148 0.000 2.388 319 I HA 0.253 4.423 4.170 0.000 0.000 0.281 319 I C 0.944 177.000 176.117 -0.102 0.000 1.046 319 I CA -0.096 61.157 61.300 -0.077 0.000 1.187 319 I CB 1.125 39.108 38.000 -0.029 0.000 1.351 319 I HN 1.099 nan 8.210 nan 0.000 0.472 320 G N 5.545 114.295 108.800 -0.084 0.000 2.889 320 G HA2 -0.290 3.670 3.960 0.000 0.000 0.308 320 G HA3 -0.290 3.670 3.960 0.000 0.000 0.308 320 G C 0.674 175.505 174.900 -0.116 0.000 1.248 320 G CA 0.120 45.179 45.100 -0.067 0.000 0.982 320 G HN 0.507 nan 8.290 nan 0.000 0.571 321 Q N 0.996 120.732 119.800 -0.106 0.000 2.127 321 Q HA 0.194 4.534 4.340 0.000 0.000 0.222 321 Q C 0.415 176.355 176.000 -0.101 0.000 0.794 321 Q CA -0.206 55.545 55.803 -0.087 0.000 1.010 321 Q CB 0.618 29.374 28.738 0.029 0.000 1.170 321 Q HN 0.580 nan 8.270 nan 0.000 0.479 322 N N 0.489 119.093 118.700 -0.160 0.000 2.426 322 N HA 0.153 4.893 4.740 0.000 0.000 0.275 322 N C -1.307 174.103 175.510 -0.166 0.000 1.019 322 N CA 0.065 53.079 53.050 -0.060 0.000 0.941 322 N CB 0.583 39.054 38.487 -0.027 0.000 1.123 322 N HN -0.147 nan 8.380 nan 0.000 0.486 323 Y N 1.884 122.197 120.300 0.021 0.000 2.528 323 Y HA 0.522 5.072 4.550 0.000 0.000 0.335 323 Y C 0.241 176.151 175.900 0.016 0.000 1.093 323 Y CA -0.565 57.554 58.100 0.031 0.000 1.134 323 Y CB 1.632 40.110 38.460 0.030 0.000 1.253 323 Y HN 0.271 nan 8.280 nan 0.000 0.478 324 K N 0.755 121.266 120.400 0.185 0.000 2.578 324 K HA 0.777 5.097 4.320 0.000 0.000 0.269 324 K C -1.799 174.818 176.600 0.029 0.000 0.941 324 K CA -0.927 55.400 56.287 0.067 0.000 0.847 324 K CB 2.513 35.082 32.500 0.115 0.000 1.397 324 K HN 0.695 nan 8.250 nan 0.000 0.422 325 A N 2.260 124.995 122.820 -0.140 0.000 2.356 325 A HA 0.747 5.067 4.320 0.000 0.000 0.310 325 A C -1.856 175.536 177.584 -0.320 0.000 1.075 325 A CA -0.487 51.463 52.037 -0.145 0.000 0.746 325 A CB 0.615 19.559 19.000 -0.093 0.000 1.221 325 A HN 0.589 nan 8.150 nan 0.000 0.443 326 Y N 0.933 121.233 120.300 -0.001 0.000 2.425 326 Y HA 0.587 5.138 4.550 0.000 0.000 0.344 326 Y C 0.083 175.989 175.900 0.009 0.000 0.969 326 Y CA -0.478 57.631 58.100 0.015 0.000 1.052 326 Y CB 2.434 40.914 38.460 0.033 0.000 1.215 326 Y HN 0.726 nan 8.280 nan 0.000 0.451 327 M N 4.990 124.669 119.600 0.131 0.000 2.149 327 M HA 0.529 5.009 4.480 0.000 0.000 0.342 327 M C -1.184 175.167 176.300 0.085 0.000 1.068 327 M CA -0.539 54.784 55.300 0.039 0.000 0.991 327 M CB 0.924 33.401 32.600 -0.206 0.000 1.596 327 M HN 0.791 nan 8.290 nan 0.000 0.439 328 R N 2.632 123.219 120.500 0.144 0.000 2.637 328 R HA 0.702 5.042 4.340 0.000 0.000 0.291 328 R C -1.057 175.346 176.300 0.172 0.000 0.963 328 R CA -0.225 55.954 56.100 0.132 0.000 0.901 328 R CB 2.120 32.494 30.300 0.124 0.000 1.160 328 R HN 0.840 nan 8.270 nan 0.000 0.457 336 K N 3.751 123.746 120.400 -0.675 0.000 2.457 336 K HA 0.335 4.655 4.320 0.000 0.000 0.226 336 K C 0.651 177.105 176.600 -0.243 0.000 1.114 336 K CA 0.283 56.237 56.287 -0.555 0.000 1.089 336 K CB 0.306 32.228 32.500 -0.963 0.000 1.739 336 K HN 0.031 nan 8.250 nan 0.000 0.473 345 E N 2.159 122.445 120.200 0.144 0.000 2.367 345 E HA 0.192 4.542 4.350 0.000 0.000 0.292 345 E C -1.471 175.176 176.600 0.080 0.000 0.900 345 E CA -0.494 55.962 56.400 0.092 0.000 0.807 345 E CB 1.922 31.624 29.700 0.002 0.000 1.337 345 E HN 0.533 nan 8.360 nan 0.000 0.394 346 Q N 5.337 125.154 119.800 0.028 0.000 2.364 346 Q HA 0.358 4.698 4.340 0.000 0.000 0.267 346 Q C -0.341 175.556 176.000 -0.171 0.000 0.999 346 Q CA -0.088 55.537 55.803 -0.297 0.000 0.886 346 Q CB 0.624 29.182 28.738 -0.300 0.000 1.243 346 Q HN 0.601 nan 8.270 nan 0.000 0.415 347 I N -0.565 119.889 120.570 -0.194 0.000 3.145 347 I HA 0.797 4.967 4.170 0.000 0.000 0.313 347 I C -0.633 175.451 176.117 -0.055 0.000 1.122 347 I CA -1.541 59.707 61.300 -0.088 0.000 0.987 347 I CB 1.631 39.605 38.000 -0.045 0.000 1.236 347 I HN 0.693 nan 8.210 nan 0.000 0.453 348 A N 3.940 126.746 122.820 -0.023 0.000 2.466 348 A HA 0.406 4.726 4.320 0.000 0.000 0.238 348 A C 0.124 177.732 177.584 0.041 0.000 1.074 348 A CA -0.032 51.994 52.037 -0.018 0.000 0.774 348 A CB 0.186 19.161 19.000 -0.042 0.000 1.015 348 A HN 0.688 nan 8.150 nan 0.000 0.498 349 M N 1.710 121.320 119.600 0.016 0.000 2.274 349 M HA 0.356 4.836 4.480 0.000 0.000 0.344 349 M C 0.348 176.603 176.300 -0.075 0.000 1.161 349 M CA 0.189 55.523 55.300 0.056 0.000 1.126 349 M CB 1.214 33.813 32.600 -0.001 0.000 1.522 349 M HN 0.897 nan 8.290 nan 0.000 0.461 350 S N 0.766 116.370 115.700 -0.160 0.000 2.568 350 S HA 0.423 4.893 4.470 0.000 0.000 0.293 350 S C 0.098 174.534 174.600 -0.273 0.000 1.089 350 S CA -0.867 57.148 58.200 -0.307 0.000 0.945 350 S CB 1.489 64.348 63.200 -0.568 0.000 1.077 350 S HN 0.599 nan 8.310 nan 0.000 0.485 351 D N 0.770 121.029 120.400 -0.235 0.000 2.228 351 D HA -0.120 4.520 4.640 0.000 0.000 0.203 351 D C 1.899 178.067 176.300 -0.219 0.000 0.988 351 D CA 1.081 54.963 54.000 -0.195 0.000 0.864 351 D CB -0.007 40.703 40.800 -0.149 0.000 0.928 351 D HN 0.522 nan 8.370 nan 0.000 0.469 352 R N -0.291 120.014 120.500 -0.324 0.000 2.055 352 R HA -0.150 4.190 4.340 0.000 0.000 0.228 352 R C 1.710 177.628 176.300 -0.637 0.000 1.143 352 R CA 1.028 56.869 56.100 -0.432 0.000 0.945 352 R CB -0.540 29.454 30.300 -0.510 0.000 0.841 352 R HN 0.195 nan 8.270 nan 0.000 0.429 353 Y N 1.452 121.326 120.300 -0.709 0.000 2.081 353 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 353 Y C 2.486 178.217 175.900 -0.283 0.000 1.163 353 Y CA 1.583 59.277 58.100 -0.677 0.000 1.135 353 Y CB -0.902 37.353 38.460 -0.342 0.000 0.970 353 Y HN 0.136 nan 8.280 nan 0.000 0.498 354 K N -0.077 120.300 120.400 -0.037 0.000 2.160 354 K HA -0.232 4.088 4.320 0.000 0.000 0.206 354 K C 2.071 178.715 176.600 0.074 0.000 1.047 354 K CA 1.384 57.650 56.287 -0.035 0.000 0.930 354 K CB -0.451 31.896 32.500 -0.255 0.000 0.720 354 K HN 0.209 nan 8.250 nan 0.000 0.450 355 L N 0.330 121.564 121.223 0.017 0.000 2.056 355 L HA -0.137 4.203 4.340 0.000 0.000 0.207 355 L C 1.710 178.790 176.870 0.349 0.000 1.078 355 L CA 1.597 56.513 54.840 0.127 0.000 0.749 355 L CB -0.669 41.443 42.059 0.088 0.000 0.901 355 L HN 0.291 nan 8.230 nan 0.000 0.433 356 W N -0.801 120.659 121.300 0.266 0.000 2.329 356 W HA -0.143 4.517 4.660 0.000 0.000 0.324 356 W C 2.780 179.478 176.519 0.299 0.000 1.222 356 W CA 1.392 58.955 57.345 0.362 0.000 1.270 356 W CB -1.605 28.013 29.460 0.263 0.000 1.167 356 W HN 0.059 nan 8.180 nan 0.000 0.467 357 V N 1.069 121.286 119.914 0.505 0.000 2.392 357 V HA -0.259 3.861 4.120 0.000 0.000 0.249 357 V C 1.938 178.205 176.094 0.288 0.000 1.059 357 V CA 2.499 65.015 62.300 0.361 0.000 1.051 357 V CB -0.584 31.441 31.823 0.337 0.000 0.658 357 V HN -0.002 nan 8.190 nan 0.000 0.455 358 D N -0.172 120.407 120.400 0.298 0.000 2.117 358 D HA -0.129 4.511 4.640 0.000 0.000 0.198 358 D C 2.306 178.694 176.300 0.147 0.000 0.982 358 D CA 2.046 56.179 54.000 0.222 0.000 0.828 358 D CB -0.307 40.618 40.800 0.208 0.000 0.967 358 D HN 0.711 nan 8.370 nan 0.000 0.464 359 T N -1.456 113.185 114.554 0.145 0.000 2.777 359 T HA -0.115 4.235 4.350 0.000 0.000 0.266 359 T C 2.434 177.143 174.700 0.015 0.000 1.040 359 T CA 0.860 62.981 62.100 0.034 0.000 1.141 359 T CB -0.831 68.000 68.868 -0.061 0.000 0.868 359 T HN 0.108 nan 8.240 nan 0.000 0.444 360 C N 2.467 121.833 119.300 0.110 0.000 2.440 360 C HA 0.031 4.492 4.460 0.000 0.000 0.278 360 C C 3.399 178.454 174.990 0.108 0.000 1.295 360 C CA 0.932 60.014 59.018 0.106 0.000 1.738 360 C CB -1.338 26.528 27.740 0.211 0.000 1.987 360 C HN 0.818 nan 8.230 nan 0.000 0.492 361 S N 1.291 117.067 115.700 0.128 0.000 2.465 361 S HA -0.190 4.280 4.470 0.000 0.000 0.241 361 S C 1.253 175.909 174.600 0.093 0.000 1.000 361 S CA 1.607 59.877 58.200 0.117 0.000 0.964 361 S CB -0.662 62.598 63.200 0.100 0.000 0.763 361 S HN 0.781 nan 8.310 nan 0.000 0.512 362 E N 1.043 121.276 120.200 0.055 0.000 2.474 362 E HA 0.255 4.605 4.350 0.000 0.000 0.194 362 E C 0.853 177.456 176.600 0.004 0.000 1.041 362 E CA -0.052 56.367 56.400 0.031 0.000 0.874 362 E CB -0.087 29.614 29.700 0.002 0.000 0.914 362 E HN 0.847 nan 8.360 nan 0.000 0.498 363 I N -1.565 118.981 120.570 -0.039 0.000 2.836 363 I HA -0.012 4.158 4.170 0.000 0.000 0.285 363 I C -0.311 175.803 176.117 -0.004 0.000 1.174 363 I CA -0.576 60.601 61.300 -0.205 0.000 1.405 363 I CB 0.045 37.761 38.000 -0.473 0.000 1.385 363 I HN -0.021 nan 8.210 nan 0.000 0.594 364 F N 3.735 123.767 119.950 0.136 0.000 3.067 364 F HA -0.149 4.378 4.527 0.000 0.000 0.279 364 F C 1.510 177.446 175.800 0.227 0.000 0.945 364 F CA 1.134 59.286 58.000 0.254 0.000 0.948 364 F CB -2.223 36.978 39.000 0.335 0.000 0.898 364 F HN 1.074 nan 8.300 nan 0.000 0.746 365 G N -1.610 107.330 108.800 0.234 0.000 2.179 365 G HA2 0.278 4.238 3.960 0.000 0.000 0.260 365 G HA3 0.278 4.238 3.960 0.000 0.000 0.260 365 G C 0.963 175.939 174.900 0.126 0.000 0.977 365 G CA 0.739 45.919 45.100 0.133 0.000 0.641 365 G HN 2.400 nan 8.290 nan 0.000 0.533 366 G N -1.269 107.628 108.800 0.162 0.000 2.931 366 G HA2 0.367 4.327 3.960 0.000 0.000 0.675 366 G HA3 0.367 4.327 3.960 0.000 0.000 0.675 366 G C -0.726 174.269 174.900 0.159 0.000 1.339 366 G CA -0.341 44.838 45.100 0.132 0.000 0.866 366 G HN 1.150 nan 8.290 nan 0.000 0.616 367 L N 2.853 124.159 121.223 0.138 0.000 2.294 367 L HA 0.379 4.719 4.340 0.000 0.000 0.283 367 L C 0.625 177.538 176.870 0.070 0.000 1.015 367 L CA -1.060 53.852 54.840 0.120 0.000 0.831 367 L CB 1.457 43.601 42.059 0.141 0.000 1.217 367 L HN 0.586 nan 8.230 nan 0.000 0.420 368 D N 3.019 123.454 120.400 0.058 0.000 2.144 368 D HA 0.032 4.672 4.640 0.000 0.000 0.200 368 D C 0.592 176.900 176.300 0.013 0.000 0.978 368 D CA 1.586 55.609 54.000 0.038 0.000 0.833 368 D CB 0.636 41.469 40.800 0.054 0.000 0.961 368 D HN 0.353 nan 8.370 nan 0.000 0.470 369 I N 0.815 121.390 120.570 0.010 0.000 2.447 369 I HA 0.292 4.462 4.170 0.000 0.000 0.287 369 I C -0.330 175.786 176.117 -0.002 0.000 1.023 369 I CA -0.668 60.631 61.300 -0.002 0.000 1.083 369 I CB 2.220 40.216 38.000 -0.007 0.000 1.245 369 I HN 0.074 nan 8.210 nan 0.000 0.434 370 C N 3.819 123.132 119.300 0.022 0.000 3.303 370 C HA 0.967 5.427 4.460 0.000 0.000 0.340 370 C C -1.066 173.978 174.990 0.091 0.000 1.274 370 C CA -0.512 58.540 59.018 0.057 0.000 1.234 370 C CB 1.012 28.811 27.740 0.098 0.000 1.532 370 C HN 1.043 nan 8.230 nan 0.000 0.483 371 A N 0.964 123.862 122.820 0.129 0.000 2.572 371 A HA 0.887 5.207 4.320 0.000 0.000 0.295 371 A C -1.469 176.221 177.584 0.177 0.000 1.072 371 A CA -0.518 51.608 52.037 0.148 0.000 0.691 371 A CB 1.541 20.619 19.000 0.131 0.000 1.291 371 A HN 1.864 nan 8.150 nan 0.000 0.404 372 V N 1.637 121.663 119.914 0.186 0.000 2.448 372 V HA 0.385 4.505 4.120 0.000 0.000 0.295 372 V C -0.205 175.967 176.094 0.130 0.000 1.025 372 V CA -0.417 61.982 62.300 0.164 0.000 0.859 372 V CB 1.466 33.413 31.823 0.207 0.000 0.988 372 V HN 0.941 nan 8.190 nan 0.000 0.431 373 E N 2.883 123.137 120.200 0.090 0.000 2.216 373 E HA 0.761 5.111 4.350 0.000 0.000 0.279 373 E C -0.350 176.260 176.600 0.017 0.000 0.997 373 E CA -0.399 56.051 56.400 0.084 0.000 0.817 373 E CB 2.042 31.804 29.700 0.104 0.000 1.096 373 E HN 0.835 nan 8.360 nan 0.000 0.393 374 A N 3.326 126.179 122.820 0.054 0.000 2.498 374 A HA 0.631 4.951 4.320 0.000 0.000 0.298 374 A C -1.261 176.387 177.584 0.106 0.000 1.075 374 A CA -0.704 51.342 52.037 0.015 0.000 0.714 374 A CB 1.016 20.013 19.000 -0.004 0.000 1.299 374 A HN 0.532 nan 8.150 nan 0.000 0.407 375 L N 1.526 122.805 121.223 0.092 0.000 2.307 375 L HA 0.438 4.778 4.340 0.000 0.000 0.284 375 L C -0.514 176.429 176.870 0.122 0.000 1.023 375 L CA -0.716 54.175 54.840 0.085 0.000 0.810 375 L CB 1.723 43.779 42.059 -0.005 0.000 1.231 375 L HN 0.911 nan 8.230 nan 0.000 0.423 376 H N 2.085 121.091 119.070 -0.107 0.000 2.661 376 H HA 0.440 4.997 4.556 0.000 0.000 0.290 376 H C 0.312 175.497 175.328 -0.238 0.000 1.082 376 H CA -0.414 55.499 56.048 -0.224 0.000 1.234 376 H CB 1.057 30.426 29.762 -0.656 0.000 1.387 376 H HN 0.689 nan 8.280 nan 0.000 0.476 377 G N 3.016 111.565 108.800 -0.419 0.000 2.699 377 G HA2 -0.026 3.934 3.960 0.000 0.000 0.246 377 G HA3 -0.026 3.934 3.960 0.000 0.000 0.246 377 G C 0.405 175.054 174.900 -0.419 0.000 1.219 377 G CA -0.638 44.255 45.100 -0.346 0.000 0.866 377 G HN 0.764 nan 8.290 nan 0.000 0.572 378 K N -0.322 119.945 120.400 -0.222 0.000 2.486 378 K HA -0.013 4.308 4.320 0.000 0.000 0.194 378 K C 0.827 177.363 176.600 -0.108 0.000 1.033 378 K CA 0.862 57.072 56.287 -0.128 0.000 1.004 378 K CB 0.279 32.745 32.500 -0.058 0.000 0.798 378 K HN 0.611 nan 8.250 nan 0.000 0.495 379 D N -0.617 119.702 120.400 -0.135 0.000 2.427 379 D HA 0.071 4.712 4.640 0.000 0.000 0.224 379 D C 0.974 177.215 176.300 -0.098 0.000 1.157 379 D CA 0.135 54.085 54.000 -0.083 0.000 0.828 379 D CB 0.175 40.942 40.800 -0.055 0.000 0.974 379 D HN 0.160 nan 8.370 nan 0.000 0.498 380 G N 0.681 109.370 108.800 -0.186 0.000 2.189 380 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 380 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 380 G C 0.309 175.137 174.900 -0.120 0.000 0.975 380 G CA 0.195 45.219 45.100 -0.126 0.000 0.644 380 G HN 0.490 nan 8.290 nan 0.000 0.537 381 R N 0.798 121.186 120.500 -0.187 0.000 2.457 381 R HA 0.556 4.896 4.340 0.000 0.000 0.284 381 R C -0.551 175.640 176.300 -0.182 0.000 1.024 381 R CA -0.596 55.410 56.100 -0.157 0.000 1.025 381 R CB 0.877 31.076 30.300 -0.169 0.000 1.063 381 R HN 0.180 nan 8.270 nan 0.000 0.493 382 D N 0.972 121.273 120.400 -0.164 0.000 2.228 382 D HA 0.309 4.949 4.640 0.000 0.000 0.247 382 D C -0.701 175.365 176.300 -0.390 0.000 0.995 382 D CA -0.330 53.658 54.000 -0.021 0.000 0.903 382 D CB 1.693 42.633 40.800 0.233 0.000 1.205 382 D HN 0.484 nan 8.370 nan 0.000 0.459 383 H N -0.070 118.942 119.070 -0.096 0.000 3.096 383 H HA 0.362 4.918 4.556 0.000 0.000 0.335 383 H C -0.393 174.788 175.328 -0.245 0.000 0.990 383 H CA -0.438 55.503 56.048 -0.178 0.000 1.393 383 H CB 0.890 30.572 29.762 -0.134 0.000 1.742 383 H HN 0.144 nan 8.280 nan 0.000 0.501 384 I N 4.722 125.086 120.570 -0.344 0.000 2.452 384 I HA 0.045 4.215 4.170 0.000 0.000 0.287 384 I C 1.280 177.289 176.117 -0.181 0.000 1.079 384 I CA 0.229 61.264 61.300 -0.442 0.000 1.387 384 I CB 0.611 38.072 38.000 -0.898 0.000 1.404 384 I HN 0.733 nan 8.210 nan 0.000 0.522 385 I N 1.997 122.540 120.570 -0.045 0.000 4.035 385 I HA 0.435 4.605 4.170 0.000 0.000 0.321 385 I C 0.470 176.714 176.117 0.211 0.000 1.289 385 I CA 0.184 61.556 61.300 0.120 0.000 1.236 385 I CB 0.502 38.564 38.000 0.104 0.000 1.076 385 I HN 0.599 nan 8.210 nan 0.000 0.418 386 E N 0.652 120.919 120.200 0.112 0.000 2.389 386 E HA 0.372 4.722 4.350 0.000 0.000 0.281 386 E C -1.909 174.777 176.600 0.143 0.000 1.072 386 E CA -0.633 55.871 56.400 0.172 0.000 0.845 386 E CB 3.198 33.024 29.700 0.210 0.000 1.239 386 E HN -0.033 nan 8.360 nan 0.000 0.434 387 V N 3.838 123.874 119.914 0.204 0.000 2.448 387 V HA 0.721 4.841 4.120 0.000 0.000 0.295 387 V C -0.742 175.608 176.094 0.427 0.000 1.025 387 V CA -0.237 62.222 62.300 0.266 0.000 0.859 387 V CB 1.296 33.276 31.823 0.260 0.000 0.988 387 V HN 0.511 nan 8.190 nan 0.000 0.431 388 V N 4.438 124.557 119.914 0.343 0.000 2.881 388 V HA 1.030 5.150 4.120 0.000 0.000 0.316 388 V C 0.617 176.761 176.094 0.083 0.000 1.070 388 V CA 0.235 62.723 62.300 0.313 0.000 0.976 388 V CB 1.136 33.092 31.823 0.221 0.000 1.038 388 V HN 1.003 nan 8.190 nan 0.000 0.446 389 G N 0.873 109.548 108.800 -0.208 0.000 2.695 389 G HA2 0.367 4.327 3.960 0.000 0.000 0.213 389 G HA3 0.367 4.327 3.960 0.000 0.000 0.213 389 G C 0.967 175.761 174.900 -0.176 0.000 1.406 389 G CA 0.149 44.988 45.100 -0.435 0.000 1.049 389 G HN 1.479 nan 8.290 nan 0.000 0.573 390 S N -0.851 114.747 115.700 -0.169 0.000 2.595 390 S HA -0.065 4.405 4.470 0.000 0.000 0.235 390 S C 1.824 176.371 174.600 -0.087 0.000 0.974 390 S CA 1.318 59.465 58.200 -0.089 0.000 0.942 390 S CB -0.276 62.882 63.200 -0.070 0.000 0.766 390 S HN 0.810 nan 8.310 nan 0.000 0.536 391 S N 1.329 116.959 115.700 -0.117 0.000 2.556 391 S HA 0.259 4.729 4.470 0.000 0.000 0.216 391 S C 0.828 175.339 174.600 -0.147 0.000 0.970 391 S CA -0.543 57.539 58.200 -0.196 0.000 0.912 391 S CB -0.859 62.098 63.200 -0.406 0.000 0.790 391 S HN 0.763 nan 8.310 nan 0.000 0.504 392 M N 2.552 122.127 119.600 -0.043 0.000 2.338 392 M HA 0.255 4.735 4.480 0.000 0.000 0.360 392 M C -2.384 173.921 176.300 0.008 0.000 1.547 392 M CA -1.110 54.201 55.300 0.018 0.000 1.001 392 M CB -0.488 32.139 32.600 0.044 0.000 2.008 392 M HN -0.079 nan 8.290 nan 0.000 0.464 393 P HA 0.083 nan 4.420 nan 0.000 0.267 393 P C -1.039 176.256 177.300 -0.008 0.000 1.200 393 P CA 0.050 63.148 63.100 -0.003 0.000 0.772 393 P CB 0.614 32.310 31.700 -0.006 0.000 0.855 394 L N 3.694 124.910 121.223 -0.012 0.000 2.265 394 L HA 0.433 4.773 4.340 0.000 0.000 0.288 394 L C 0.903 177.717 176.870 -0.093 0.000 1.058 394 L CA -0.653 54.169 54.840 -0.029 0.000 0.809 394 L CB 0.340 42.398 42.059 -0.001 0.000 1.179 394 L HN 0.361 nan 8.230 nan 0.000 0.429 395 I N -0.394 120.059 120.570 -0.194 0.000 3.237 395 I HA 0.967 5.137 4.170 0.000 0.000 0.308 395 I C 0.664 176.483 176.117 -0.497 0.000 1.093 395 I CA -0.746 60.366 61.300 -0.314 0.000 1.001 395 I CB 1.651 39.435 38.000 -0.360 0.000 1.245 395 I HN 0.658 nan 8.210 nan 0.000 0.485 396 G N 2.227 110.753 108.800 -0.458 0.000 2.752 396 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 396 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 396 G C 0.139 174.956 174.900 -0.138 0.000 1.367 396 G CA 0.329 45.229 45.100 -0.334 0.000 0.879 396 G HN 1.129 nan 8.290 nan 0.000 0.563 397 D N -0.556 119.784 120.400 -0.100 0.000 2.378 397 D HA -0.039 4.601 4.640 0.000 0.000 0.227 397 D C 0.762 176.816 176.300 -0.411 0.000 1.012 397 D CA 1.175 55.017 54.000 -0.263 0.000 0.905 397 D CB -0.180 40.411 40.800 -0.348 0.000 0.895 397 D HN 0.587 nan 8.370 nan 0.000 0.532 398 H N 0.560 119.696 119.070 0.111 0.000 2.549 398 H HA 0.197 4.753 4.556 0.000 0.000 0.253 398 H C 1.258 176.612 175.328 0.043 0.000 1.170 398 H CA -0.252 55.851 56.048 0.091 0.000 0.943 398 H CB 0.535 30.381 29.762 0.140 0.000 1.849 398 H HN 0.235 nan 8.280 nan 0.000 0.603 399 Q N 0.438 120.276 119.800 0.063 0.000 2.030 399 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 399 Q C 0.840 176.823 176.000 -0.028 0.000 0.986 399 Q CA 1.963 57.768 55.803 0.004 0.000 0.843 399 Q CB 0.037 28.760 28.738 -0.025 0.000 0.904 399 Q HN 0.429 nan 8.270 nan 0.000 0.420 400 D N 0.616 121.014 120.400 -0.005 0.000 2.182 400 D HA -0.177 4.463 4.640 0.000 0.000 0.201 400 D C 1.736 178.040 176.300 0.008 0.000 0.986 400 D CA 1.190 55.187 54.000 -0.004 0.000 0.847 400 D CB -0.093 40.774 40.800 0.112 0.000 0.942 400 D HN 0.348 nan 8.370 nan 0.000 0.467 401 E N 0.470 120.707 120.200 0.062 0.000 2.106 401 E HA -0.197 4.153 4.350 0.000 0.000 0.192 401 E C 1.141 177.750 176.600 0.015 0.000 0.984 401 E CA 0.982 57.413 56.400 0.052 0.000 0.806 401 E CB 0.161 29.907 29.700 0.077 0.000 0.750 401 E HN 0.182 nan 8.360 nan 0.000 0.458 402 D N 0.701 121.114 120.400 0.022 0.000 2.117 402 D HA -0.141 4.499 4.640 0.000 0.000 0.197 402 D C 1.848 178.133 176.300 -0.025 0.000 0.987 402 D CA 1.043 55.052 54.000 0.015 0.000 0.829 402 D CB -0.022 40.803 40.800 0.041 0.000 0.961 402 D HN 0.201 nan 8.370 nan 0.000 0.460 403 K N 0.602 120.916 120.400 -0.144 0.000 2.032 403 K HA -0.163 4.157 4.320 0.000 0.000 0.209 403 K C 2.314 178.813 176.600 -0.169 0.000 1.048 403 K CA 1.074 57.186 56.287 -0.291 0.000 0.927 403 K CB -0.136 31.745 32.500 -1.032 0.000 0.712 403 K HN 0.167 nan 8.250 nan 0.000 0.441 404 Q N 0.695 120.411 119.800 -0.141 0.000 2.124 404 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 404 Q C 2.202 178.166 176.000 -0.060 0.000 0.977 404 Q CA 1.215 56.985 55.803 -0.055 0.000 0.850 404 Q CB -0.149 28.596 28.738 0.012 0.000 0.901 404 Q HN 0.261 nan 8.270 nan 0.000 0.429 405 L N 0.129 121.331 121.223 -0.034 0.000 2.017 405 L HA -0.226 4.114 4.340 0.000 0.000 0.208 405 L C 2.246 179.101 176.870 -0.024 0.000 1.073 405 L CA 1.144 55.968 54.840 -0.026 0.000 0.745 405 L CB -0.321 41.732 42.059 -0.010 0.000 0.894 405 L HN 0.261 nan 8.230 nan 0.000 0.432 406 I N -1.277 119.299 120.570 0.010 0.000 2.226 406 I HA -0.283 3.887 4.170 0.000 0.000 0.245 406 I C 2.416 178.527 176.117 -0.011 0.000 1.100 406 I CA 0.964 62.287 61.300 0.039 0.000 1.374 406 I CB -0.257 37.828 38.000 0.141 0.000 1.057 406 I HN 0.019 nan 8.210 nan 0.000 0.413 407 V N 0.852 120.697 119.914 -0.115 0.000 2.233 407 V HA -0.334 3.786 4.120 0.000 0.000 0.247 407 V C 2.376 178.316 176.094 -0.257 0.000 1.050 407 V CA 2.172 64.187 62.300 -0.476 0.000 1.010 407 V CB -0.717 30.716 31.823 -0.651 0.000 0.637 407 V HN 0.445 nan 8.190 nan 0.000 0.444 408 E N -0.354 119.749 120.200 -0.161 0.000 2.086 408 E HA -0.311 4.039 4.350 0.000 0.000 0.200 408 E C 2.120 178.679 176.600 -0.069 0.000 1.012 408 E CA 1.806 58.148 56.400 -0.097 0.000 0.812 408 E CB -0.362 29.299 29.700 -0.065 0.000 0.743 408 E HN 0.411 nan 8.360 nan 0.000 0.453 409 L N 0.795 121.987 121.223 -0.051 0.000 1.989 409 L HA -0.178 4.163 4.340 0.000 0.000 0.211 409 L C 2.277 179.119 176.870 -0.047 0.000 1.071 409 L CA 1.575 56.396 54.840 -0.033 0.000 0.749 409 L CB -0.662 41.390 42.059 -0.012 0.000 0.890 409 L HN -0.028 nan 8.230 nan 0.000 0.431 410 V N -0.987 118.907 119.914 -0.034 0.000 2.287 410 V HA -0.296 3.824 4.120 0.000 0.000 0.248 410 V C 2.600 178.575 176.094 -0.200 0.000 1.053 410 V CA 1.663 63.893 62.300 -0.117 0.000 1.027 410 V CB -0.646 31.222 31.823 0.076 0.000 0.646 410 V HN 0.369 nan 8.190 nan 0.000 0.447 411 V N 0.508 120.396 119.914 -0.044 0.000 2.278 411 V HA -0.341 3.779 4.120 0.000 0.000 0.251 411 V C 2.348 178.365 176.094 -0.129 0.000 1.062 411 V CA 2.467 64.734 62.300 -0.055 0.000 1.038 411 V CB -0.855 30.952 31.823 -0.026 0.000 0.646 411 V HN 0.603 nan 8.190 nan 0.000 0.447 412 N N -0.328 118.308 118.700 -0.107 0.000 2.142 412 N HA -0.148 4.592 4.740 0.000 0.000 0.186 412 N C 1.914 177.367 175.510 -0.096 0.000 1.023 412 N CA 1.080 54.074 53.050 -0.093 0.000 0.852 412 N CB -0.108 38.346 38.487 -0.056 0.000 0.998 412 N HN 0.386 nan 8.380 nan 0.000 0.424 413 K N 1.058 121.387 120.400 -0.118 0.000 2.057 413 K HA -0.040 4.280 4.320 0.000 0.000 0.207 413 K C 2.098 178.637 176.600 -0.100 0.000 1.049 413 K CA 0.857 57.107 56.287 -0.060 0.000 0.931 413 K CB -0.388 32.103 32.500 -0.014 0.000 0.714 413 K HN 0.312 nan 8.250 nan 0.000 0.440 414 M N 0.312 119.690 119.600 -0.370 0.000 2.086 414 M HA -0.142 4.338 4.480 0.000 0.000 0.261 414 M C 2.120 178.372 176.300 -0.080 0.000 1.067 414 M CA 1.737 56.882 55.300 -0.259 0.000 1.116 414 M CB -0.767 31.621 32.600 -0.353 0.000 1.348 414 M HN 0.070 nan 8.290 nan 0.000 0.407 415 T N 0.555 115.023 114.554 -0.143 0.000 2.685 415 T HA -0.219 4.131 4.350 0.000 0.000 0.268 415 T C 0.837 175.502 174.700 -0.059 0.000 1.034 415 T CA 1.197 63.170 62.100 -0.211 0.000 1.149 415 T CB -0.395 68.291 68.868 -0.302 0.000 0.860 415 T HN 0.501 nan 8.240 nan 0.000 0.449 416 Q N 1.399 121.196 119.800 -0.006 0.000 2.837 416 Q HA 0.566 4.906 4.340 0.000 0.000 0.235 416 Q C -0.200 175.856 176.000 0.093 0.000 1.348 416 Q CA -0.467 55.369 55.803 0.055 0.000 0.990 416 Q CB 0.134 28.902 28.738 0.050 0.000 1.570 416 Q HN 0.503 nan 8.270 nan 0.000 0.575 417 A N 0.000 122.885 122.820 0.108 0.000 2.254 417 A HA 0.000 4.320 4.320 0.000 0.000 0.244 417 A CA 0.000 52.106 52.037 0.115 0.000 0.836 417 A CB 0.000 19.091 19.000 0.151 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486