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 2qpa_1_B DATA FIRST_RESID 119 DATA SEQUENCE LSSAILSEKP NVKWEDVAGL EGAKEALKEA VILPVKFPHL FKGNRKPTSG DATA SEQUENCE ILLYGPPGTG KSYLAKAVAT EANSTFFSVS SSDLVSKWMG ESEKLVKQLF DATA SEQUENCE AMARENKPSI IFIDQVDALT XXXXXXXXXA SRRIKTELLV QMNGVXXXXX DATA SEQUENCE GVLVLGATNI PWQLDSAIRR RFERRIYIPL PDLAARTTMF EINVGDTPSV DATA SEQUENCE LTKEDYRTLG AMTEGYSGSD IAVVVKDALM QPIRKIQSAT HFKDVSTEDD DATA SEQUENCE ETRKLTPSSP GDDGAIEMSW TDIEADELKE PDLTIKDFLK AIKSTRPTVN DATA SEQUENCE EDDLLKQEQF TRDFGQE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L C 0.000 176.868 176.870 -0.004 0.000 1.165 119 L CA 0.000 54.845 54.840 0.008 0.000 0.813 119 L CB 0.000 42.062 42.059 0.005 0.000 0.961 120 S N 0.674 116.362 115.700 -0.020 0.000 2.481 120 S HA 0.958 5.428 4.470 0.000 0.000 0.267 120 S C 1.746 176.299 174.600 -0.078 0.000 1.174 120 S CA 0.981 59.144 58.200 -0.061 0.000 1.027 120 S CB 0.106 63.248 63.200 -0.097 0.000 1.117 120 S HN 2.508 nan 8.310 nan 0.000 0.495 121 S N -1.299 114.295 115.700 -0.178 0.000 2.412 121 S HA 0.576 5.046 4.470 0.000 0.000 0.223 121 S C 1.746 176.230 174.600 -0.192 0.000 1.048 121 S CA 1.691 59.776 58.200 -0.191 0.000 0.954 121 S CB -0.368 62.581 63.200 -0.418 0.000 0.840 121 S HN 1.485 nan 8.310 nan 0.000 0.503 122 A N -0.236 122.329 122.820 -0.425 0.000 2.141 122 A HA 0.620 4.940 4.320 0.000 0.000 0.196 122 A C 1.224 178.708 177.584 -0.167 0.000 1.502 122 A CA 0.598 52.486 52.037 -0.250 0.000 1.075 122 A CB -0.486 18.194 19.000 -0.534 0.000 1.217 122 A HN 1.115 nan 8.150 nan 0.000 0.477 123 I N 1.384 121.825 120.570 -0.215 0.000 2.906 123 I HA 0.449 4.619 4.170 0.000 0.000 0.312 123 I C 0.611 176.708 176.117 -0.034 0.000 1.169 123 I CA -0.015 61.216 61.300 -0.116 0.000 2.267 123 I CB -2.085 35.846 38.000 -0.116 0.000 1.624 123 I HN 0.453 nan 8.210 nan 0.000 1.067 124 L N 4.680 125.897 121.223 -0.009 0.000 2.554 124 L HA 0.394 4.734 4.340 0.000 0.000 0.293 124 L C 0.850 177.717 176.870 -0.004 0.000 1.252 124 L CA 1.204 56.055 54.840 0.017 0.000 0.862 124 L CB 0.834 42.931 42.059 0.064 0.000 1.113 124 L HN 0.977 nan 8.230 nan 0.000 0.510 125 S N 3.088 118.754 115.700 -0.056 0.000 2.550 125 S HA 0.880 5.350 4.470 0.000 0.000 0.270 125 S C -1.085 173.402 174.600 -0.188 0.000 1.145 125 S CA -0.300 57.763 58.200 -0.230 0.000 0.852 125 S CB 2.061 65.098 63.200 -0.271 0.000 1.119 125 S HN 0.934 nan 8.310 nan 0.000 0.465 126 E N -1.127 118.914 120.200 -0.265 0.000 2.368 126 E HA 0.580 4.930 4.350 0.000 0.000 0.267 126 E C -1.469 175.031 176.600 -0.167 0.000 1.216 126 E CA -1.374 54.929 56.400 -0.162 0.000 0.891 126 E CB 0.434 30.079 29.700 -0.091 0.000 1.524 126 E HN 0.927 nan 8.360 nan 0.000 0.445 127 K N 1.456 121.781 120.400 -0.125 0.000 2.579 127 K HA 0.441 4.761 4.320 0.000 0.000 0.225 127 K C -2.488 174.031 176.600 -0.134 0.000 0.992 127 K CA -1.447 54.775 56.287 -0.108 0.000 1.018 127 K CB 0.475 32.923 32.500 -0.087 0.000 1.249 127 K HN 0.444 nan 8.250 nan 0.000 0.489 128 P HA 0.120 nan 4.420 nan 0.000 0.266 128 P C 0.061 177.220 177.300 -0.235 0.000 1.193 128 P CA 0.324 63.255 63.100 -0.281 0.000 0.770 128 P CB 0.607 32.039 31.700 -0.446 0.000 0.836 129 N N 0.780 119.336 118.700 -0.240 0.000 2.599 129 N HA 0.416 5.156 4.740 0.000 0.000 0.309 129 N C -0.192 175.175 175.510 -0.238 0.000 1.743 129 N CA -0.397 52.534 53.050 -0.198 0.000 0.918 129 N CB 0.421 38.827 38.487 -0.135 0.000 1.339 129 N HN 0.456 nan 8.380 nan 0.000 0.493 130 V N -2.782 116.920 119.914 -0.353 0.000 2.334 130 V HA 0.931 5.051 4.120 0.000 0.000 0.281 130 V C 0.258 176.074 176.094 -0.463 0.000 1.016 130 V CA -1.131 60.907 62.300 -0.436 0.000 0.832 130 V CB 0.070 31.450 31.823 -0.739 0.000 0.999 130 V HN 0.591 nan 8.190 nan 0.000 0.439 131 K N 2.925 123.129 120.400 -0.327 0.000 2.126 131 K HA 0.410 4.730 4.320 0.000 0.000 0.257 131 K C 0.165 176.595 176.600 -0.284 0.000 1.007 131 K CA -0.025 56.075 56.287 -0.312 0.000 0.928 131 K CB 0.186 32.607 32.500 -0.132 0.000 1.013 131 K HN 0.903 nan 8.250 nan 0.000 0.473 132 W N 0.488 121.735 121.300 -0.089 0.000 2.387 132 W HA -0.065 4.595 4.660 0.000 0.000 0.272 132 W C 2.589 179.079 176.519 -0.048 0.000 1.224 132 W CA 1.395 58.697 57.345 -0.071 0.000 1.210 132 W CB -0.140 29.288 29.460 -0.052 0.000 1.125 132 W HN 0.938 nan 8.180 nan 0.000 0.572 133 E N 0.341 120.623 120.200 0.137 0.000 2.427 133 E HA -0.107 4.243 4.350 0.000 0.000 0.196 133 E C 1.096 177.723 176.600 0.044 0.000 1.028 133 E CA 1.436 57.886 56.400 0.082 0.000 0.864 133 E CB -0.602 29.131 29.700 0.054 0.000 0.813 133 E HN 0.343 nan 8.360 nan 0.000 0.514 134 D N -0.470 119.939 120.400 0.016 0.000 2.363 134 D HA 0.138 4.778 4.640 0.000 0.000 0.214 134 D C -0.217 176.149 176.300 0.110 0.000 1.093 134 D CA 0.123 54.142 54.000 0.032 0.000 0.837 134 D CB 1.151 41.942 40.800 -0.015 0.000 0.948 134 D HN 0.249 nan 8.370 nan 0.000 0.507 135 V N 1.320 121.292 119.914 0.096 0.000 2.435 135 V HA 0.412 4.532 4.120 0.000 0.000 0.290 135 V C 1.257 177.410 176.094 0.098 0.000 1.030 135 V CA -0.723 61.663 62.300 0.143 0.000 0.881 135 V CB 1.490 33.386 31.823 0.122 0.000 0.983 135 V HN 0.117 nan 8.190 nan 0.000 0.445 136 A N 4.909 127.773 122.820 0.074 0.000 2.816 136 A HA -0.196 4.124 4.320 0.000 0.000 0.346 136 A C 1.799 179.402 177.584 0.032 0.000 0.763 136 A CA 2.707 54.762 52.037 0.030 0.000 1.372 136 A CB -1.449 17.559 19.000 0.013 0.000 0.674 136 A HN 1.212 nan 8.150 nan 0.000 0.477 137 G N -2.859 105.955 108.800 0.023 0.000 2.598 137 G HA2 0.405 4.365 3.960 0.000 0.000 0.225 137 G HA3 0.405 4.365 3.960 0.000 0.000 0.225 137 G C 0.462 175.374 174.900 0.020 0.000 1.631 137 G CA -0.013 45.099 45.100 0.020 0.000 0.821 137 G HN 1.268 nan 8.290 nan 0.000 0.610 138 L N 1.573 122.797 121.223 0.001 0.000 4.105 138 L HA -0.232 4.108 4.340 0.000 0.000 0.484 138 L C 1.367 178.232 176.870 -0.007 0.000 1.129 138 L CA 0.092 54.925 54.840 -0.012 0.000 0.657 138 L CB -1.187 40.870 42.059 -0.004 0.000 1.409 138 L HN 0.400 nan 8.230 nan 0.000 0.770 139 E N 0.726 120.919 120.200 -0.011 0.000 2.085 139 E HA -0.147 4.203 4.350 0.000 0.000 0.194 139 E C 2.099 178.668 176.600 -0.052 0.000 0.994 139 E CA 1.417 57.803 56.400 -0.024 0.000 0.801 139 E CB -0.154 29.537 29.700 -0.016 0.000 0.743 139 E HN 0.688 nan 8.360 nan 0.000 0.453 140 G N 0.836 109.613 108.800 -0.039 0.000 2.404 140 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 140 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 140 G C 1.738 176.602 174.900 -0.060 0.000 1.189 140 G CA 0.744 45.818 45.100 -0.043 0.000 0.789 140 G HN 0.388 nan 8.290 nan 0.000 0.533 141 A N 0.951 123.741 122.820 -0.050 0.000 1.917 141 A HA -0.117 4.203 4.320 0.000 0.000 0.219 141 A C 2.272 179.807 177.584 -0.081 0.000 1.182 141 A CA 2.196 54.206 52.037 -0.045 0.000 0.633 141 A CB -0.436 18.542 19.000 -0.037 0.000 0.819 141 A HN 0.391 nan 8.150 nan 0.000 0.448 142 K N -0.887 119.439 120.400 -0.123 0.000 2.001 142 K HA -0.242 4.078 4.320 0.000 0.000 0.214 142 K C 2.151 178.437 176.600 -0.523 0.000 1.050 142 K CA 1.737 57.808 56.287 -0.360 0.000 0.934 142 K CB -0.218 32.106 32.500 -0.293 0.000 0.718 142 K HN 0.530 nan 8.250 nan 0.000 0.443 143 E N 0.998 121.001 120.200 -0.327 0.000 2.068 143 E HA -0.270 4.080 4.350 0.000 0.000 0.207 143 E C 1.747 178.223 176.600 -0.207 0.000 1.032 143 E CA 2.066 58.309 56.400 -0.261 0.000 0.839 143 E CB -0.443 29.173 29.700 -0.140 0.000 0.758 143 E HN 0.302 nan 8.360 nan 0.000 0.457 144 A N 0.683 123.428 122.820 -0.126 0.000 1.881 144 A HA -0.262 4.058 4.320 0.000 0.000 0.219 144 A C 2.506 180.058 177.584 -0.054 0.000 1.215 144 A CA 2.217 54.220 52.037 -0.057 0.000 0.648 144 A CB -1.222 17.768 19.000 -0.017 0.000 0.832 144 A HN 0.392 nan 8.150 nan 0.000 0.455 145 L N -0.931 120.249 121.223 -0.072 0.000 2.013 145 L HA -0.294 4.046 4.340 0.000 0.000 0.212 145 L C 2.702 179.568 176.870 -0.007 0.000 1.073 145 L CA 2.224 57.077 54.840 0.020 0.000 0.753 145 L CB -0.607 41.556 42.059 0.174 0.000 0.890 145 L HN 0.440 nan 8.230 nan 0.000 0.432 146 K N 0.163 120.443 120.400 -0.201 0.000 2.001 146 K HA -0.228 4.092 4.320 0.000 0.000 0.214 146 K C 1.854 178.428 176.600 -0.044 0.000 1.050 146 K CA 1.804 58.012 56.287 -0.131 0.000 0.934 146 K CB -0.300 32.023 32.500 -0.295 0.000 0.718 146 K HN 0.348 nan 8.250 nan 0.000 0.443 147 E N -0.206 119.963 120.200 -0.052 0.000 2.393 147 E HA -0.177 4.173 4.350 0.000 0.000 0.201 147 E C 1.367 177.999 176.600 0.053 0.000 1.025 147 E CA 0.831 57.238 56.400 0.012 0.000 0.856 147 E CB 0.026 29.732 29.700 0.010 0.000 0.771 147 E HN 0.378 nan 8.360 nan 0.000 0.526 148 A N -0.366 122.482 122.820 0.046 0.000 2.287 148 A HA 0.190 4.510 4.320 0.000 0.000 0.214 148 A C 1.769 179.380 177.584 0.045 0.000 1.228 148 A CA -0.074 52.003 52.037 0.067 0.000 0.939 148 A CB 0.854 19.901 19.000 0.079 0.000 0.992 148 A HN 0.086 nan 8.150 nan 0.000 0.502 149 V N -1.044 118.892 119.914 0.037 0.000 3.102 149 V HA 0.091 4.211 4.120 0.000 0.000 0.225 149 V C 1.939 178.022 176.094 -0.019 0.000 1.301 149 V CA 0.592 62.902 62.300 0.017 0.000 1.308 149 V CB -0.493 31.372 31.823 0.071 0.000 1.129 149 V HN 0.303 nan 8.190 nan 0.000 0.502 150 I N 0.678 121.255 120.570 0.011 0.000 2.163 150 I HA -0.246 3.925 4.170 0.000 0.000 0.243 150 I C 2.264 178.303 176.117 -0.130 0.000 1.085 150 I CA 1.763 63.045 61.300 -0.030 0.000 1.347 150 I CB -0.563 37.447 38.000 0.016 0.000 1.044 150 I HN 0.237 nan 8.210 nan 0.000 0.408 151 L N 0.431 121.598 121.223 -0.094 0.000 2.027 151 L HA -0.114 4.226 4.340 0.000 0.000 0.206 151 L C -0.426 176.370 176.870 -0.123 0.000 1.074 151 L CA 1.645 56.419 54.840 -0.109 0.000 0.745 151 L CB -1.223 40.883 42.059 0.078 0.000 0.898 151 L HN 0.162 nan 8.230 nan 0.000 0.433 152 P HA -0.131 nan 4.420 nan 0.000 0.220 152 P C 1.676 178.765 177.300 -0.353 0.000 1.148 152 P CA 1.667 64.498 63.100 -0.447 0.000 0.803 152 P CB -0.048 31.289 31.700 -0.604 0.000 0.782 153 V N -2.536 117.228 119.914 -0.250 0.000 2.788 153 V HA 0.020 4.140 4.120 0.000 0.000 0.251 153 V C 2.254 178.215 176.094 -0.221 0.000 1.068 153 V CA 1.467 63.646 62.300 -0.201 0.000 1.090 153 V CB -1.161 30.577 31.823 -0.142 0.000 0.710 153 V HN -0.101 nan 8.190 nan 0.000 0.467 154 K N 0.857 121.044 120.400 -0.354 0.000 2.103 154 K HA 0.069 4.389 4.320 0.000 0.000 0.204 154 K C 0.326 176.612 176.600 -0.523 0.000 1.052 154 K CA 1.407 57.344 56.287 -0.583 0.000 0.945 154 K CB -0.157 31.714 32.500 -1.048 0.000 0.722 154 K HN 0.572 nan 8.250 nan 0.000 0.443 155 F N -0.178 119.784 119.950 0.021 0.000 2.622 155 F HA 0.372 4.899 4.527 0.000 0.000 0.338 155 F C -2.217 173.626 175.800 0.071 0.000 1.334 155 F CA -2.856 55.185 58.000 0.069 0.000 1.179 155 F CB 1.312 40.396 39.000 0.140 0.000 1.471 155 F HN -0.078 nan 8.300 nan 0.000 0.576 156 P HA -0.169 nan 4.420 nan 0.000 0.218 156 P C 1.679 179.049 177.300 0.116 0.000 1.148 156 P CA 1.595 64.675 63.100 -0.034 0.000 0.822 156 P CB 0.097 31.697 31.700 -0.166 0.000 0.784 157 H N -0.786 118.409 119.070 0.209 0.000 2.353 157 H HA -0.030 4.526 4.556 0.000 0.000 0.300 157 H C 1.947 177.403 175.328 0.213 0.000 1.090 157 H CA 0.975 57.127 56.048 0.174 0.000 1.327 157 H CB -1.074 28.761 29.762 0.121 0.000 1.383 157 H HN 0.155 nan 8.280 nan 0.000 0.508 158 L N 0.233 121.703 121.223 0.412 0.000 2.450 158 L HA -0.185 4.155 4.340 0.000 0.000 0.225 158 L C 0.227 177.166 176.870 0.116 0.000 1.145 158 L CA 0.739 55.740 54.840 0.268 0.000 0.801 158 L CB -0.224 42.029 42.059 0.323 0.000 0.924 158 L HN 0.064 nan 8.230 nan 0.000 0.447 159 F N -0.454 119.552 119.950 0.095 0.000 2.532 159 F HA 0.273 4.800 4.527 0.000 0.000 0.313 159 F C 0.907 176.743 175.800 0.059 0.000 1.301 159 F CA -0.912 57.127 58.000 0.066 0.000 1.154 159 F CB -0.183 38.849 39.000 0.053 0.000 1.335 159 F HN -0.238 nan 8.300 nan 0.000 0.542 160 K N 0.346 120.838 120.400 0.153 0.000 2.545 160 K HA 0.288 4.608 4.320 0.000 0.000 0.269 160 K C 1.123 177.775 176.600 0.087 0.000 1.071 160 K CA 0.063 56.418 56.287 0.114 0.000 0.919 160 K CB 0.058 32.602 32.500 0.074 0.000 1.169 160 K HN 0.495 nan 8.250 nan 0.000 0.493 161 G N 0.391 109.227 108.800 0.060 0.000 2.760 161 G HA2 -0.146 3.814 3.960 0.000 0.000 0.236 161 G HA3 -0.146 3.814 3.960 0.000 0.000 0.236 161 G C 0.013 174.935 174.900 0.038 0.000 1.243 161 G CA 0.079 45.207 45.100 0.046 0.000 0.850 161 G HN 0.684 nan 8.290 nan 0.000 0.595 162 N N -1.196 117.525 118.700 0.034 0.000 2.639 162 N HA -0.219 4.521 4.740 0.000 0.000 0.247 162 N C 0.745 176.270 175.510 0.025 0.000 1.113 162 N CA 1.562 54.629 53.050 0.027 0.000 0.740 162 N CB -0.337 38.159 38.487 0.015 0.000 1.032 162 N HN 0.619 nan 8.380 nan 0.000 0.547 163 R N -1.233 119.292 120.500 0.042 0.000 2.570 163 R HA 0.234 4.574 4.340 0.000 0.000 0.246 163 R C -0.437 175.943 176.300 0.134 0.000 1.417 163 R CA -0.026 56.086 56.100 0.021 0.000 1.525 163 R CB 0.036 30.298 30.300 -0.064 0.000 1.403 163 R HN 0.204 nan 8.270 nan 0.000 0.754 164 K N 1.478 121.985 120.400 0.178 0.000 2.154 164 K HA 0.453 4.773 4.320 0.000 0.000 0.264 164 K C -2.293 174.537 176.600 0.383 0.000 1.008 164 K CA -1.219 55.230 56.287 0.270 0.000 0.937 164 K CB -0.049 32.530 32.500 0.131 0.000 1.002 164 K HN 0.254 nan 8.250 nan 0.000 0.469 165 P HA 0.173 nan 4.420 nan 0.000 0.276 165 P C 0.029 177.398 177.300 0.116 0.000 1.261 165 P CA -0.191 63.052 63.100 0.239 0.000 0.800 165 P CB 0.228 31.738 31.700 -0.317 0.000 1.066 166 T N -2.095 112.524 114.554 0.108 0.000 2.856 166 T HA 0.087 4.437 4.350 0.000 0.000 0.329 166 T C 1.177 175.890 174.700 0.021 0.000 1.094 166 T CA 0.322 62.465 62.100 0.072 0.000 1.112 166 T CB -0.338 68.582 68.868 0.086 0.000 1.009 166 T HN 0.548 nan 8.240 nan 0.000 0.550 167 S N -0.127 115.571 115.700 -0.004 0.000 2.593 167 S HA 0.421 4.891 4.470 0.000 0.000 0.235 167 S C 0.840 175.371 174.600 -0.114 0.000 1.059 167 S CA -0.106 58.062 58.200 -0.054 0.000 0.953 167 S CB 0.222 63.377 63.200 -0.074 0.000 0.897 167 S HN 1.246 nan 8.310 nan 0.000 0.507 168 G N 1.402 110.131 108.800 -0.118 0.000 2.683 168 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 168 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 168 G C -1.107 173.951 174.900 0.264 0.000 1.432 168 G CA -0.707 44.247 45.100 -0.243 0.000 0.978 168 G HN 0.355 nan 8.290 nan 0.000 0.513 169 I N 3.373 124.243 120.570 0.499 0.000 2.371 169 I HA 0.213 4.383 4.170 0.000 0.000 0.282 169 I C -0.408 175.971 176.117 0.436 0.000 1.031 169 I CA -0.689 60.864 61.300 0.422 0.000 1.180 169 I CB 1.617 39.777 38.000 0.267 0.000 1.336 169 I HN 0.269 nan 8.210 nan 0.000 0.467 170 L N 7.987 129.391 121.223 0.301 0.000 2.319 170 L HA 0.401 4.741 4.340 0.000 0.000 0.280 170 L C -0.710 176.266 176.870 0.177 0.000 1.099 170 L CA 0.218 55.089 54.840 0.052 0.000 0.828 170 L CB 0.607 42.662 42.059 -0.007 0.000 1.150 170 L HN 0.447 nan 8.230 nan 0.000 0.442 171 L N 7.449 128.757 121.223 0.142 0.000 2.283 171 L HA 0.387 4.727 4.340 0.000 0.000 0.281 171 L C -0.880 176.079 176.870 0.149 0.000 1.033 171 L CA -0.744 54.170 54.840 0.124 0.000 0.848 171 L CB 0.260 42.402 42.059 0.138 0.000 1.226 171 L HN 0.657 nan 8.230 nan 0.000 0.429 172 Y N 1.075 121.455 120.300 0.134 0.000 2.528 172 Y HA 0.980 5.530 4.550 -0.000 0.000 0.335 172 Y C 0.282 176.318 175.900 0.227 0.000 1.093 172 Y CA -1.125 57.056 58.100 0.134 0.000 1.134 172 Y CB 2.046 40.577 38.460 0.119 0.000 1.253 172 Y HN 0.536 nan 8.280 nan 0.000 0.478 173 G N 1.013 110.001 108.800 0.315 0.000 2.352 173 G HA2 0.262 4.222 3.960 0.000 0.000 0.305 173 G HA3 0.262 4.222 3.960 0.000 0.000 0.305 173 G C -3.519 171.497 174.900 0.195 0.000 1.537 173 G CA -1.280 43.980 45.100 0.265 0.000 0.959 173 G HN 0.566 nan 8.290 nan 0.000 0.668 174 P HA 0.178 nan 4.420 nan 0.000 0.266 174 P C -2.480 174.865 177.300 0.075 0.000 1.193 174 P CA -0.566 62.619 63.100 0.143 0.000 0.770 174 P CB 0.154 31.936 31.700 0.137 0.000 0.836 175 P HA 0.067 nan 4.420 nan 0.000 0.271 175 P C 0.794 178.102 177.300 0.013 0.000 1.220 175 P CA 0.734 63.853 63.100 0.033 0.000 0.768 175 P CB 0.277 31.991 31.700 0.025 0.000 0.848 176 G N 2.646 111.450 108.800 0.006 0.000 2.229 176 G HA2 -0.231 3.729 3.960 0.000 0.000 0.189 176 G HA3 -0.231 3.729 3.960 0.000 0.000 0.189 176 G C 0.804 175.695 174.900 -0.015 0.000 1.000 176 G CA 0.340 45.433 45.100 -0.010 0.000 0.663 176 G HN 0.638 nan 8.290 nan 0.000 0.493 177 T N -0.835 113.715 114.554 -0.007 0.000 3.085 177 T HA 0.402 4.752 4.350 0.000 0.000 0.263 177 T C 2.072 176.769 174.700 -0.004 0.000 1.127 177 T CA 1.448 63.538 62.100 -0.018 0.000 1.103 177 T CB -0.019 68.824 68.868 -0.040 0.000 0.921 177 T HN 2.207 nan 8.240 nan 0.000 0.510 178 G N 2.114 110.920 108.800 0.010 0.000 2.324 178 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 178 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 178 G C 0.536 175.479 174.900 0.071 0.000 1.079 178 G CA 0.353 45.470 45.100 0.029 0.000 1.026 178 G HN 0.566 nan 8.290 nan 0.000 0.506 179 K N 0.133 120.588 120.400 0.091 0.000 2.103 179 K HA -0.119 4.201 4.320 0.000 0.000 0.207 179 K C 2.762 179.392 176.600 0.049 0.000 1.048 179 K CA 1.486 57.839 56.287 0.108 0.000 0.930 179 K CB -0.208 32.407 32.500 0.192 0.000 0.716 179 K HN 0.457 nan 8.250 nan 0.000 0.444 180 S N 0.475 116.258 115.700 0.138 0.000 2.365 180 S HA -0.241 4.229 4.470 0.000 0.000 0.225 180 S C 1.923 176.405 174.600 -0.197 0.000 1.039 180 S CA 1.259 59.457 58.200 -0.004 0.000 1.033 180 S CB -0.361 62.994 63.200 0.258 0.000 0.887 180 S HN 0.378 nan 8.310 nan 0.000 0.447 181 Y N 1.459 121.635 120.300 -0.207 0.000 2.224 181 Y HA 0.049 4.599 4.550 0.000 0.000 0.289 181 Y C 2.198 177.932 175.900 -0.278 0.000 1.146 181 Y CA 1.273 59.220 58.100 -0.256 0.000 1.182 181 Y CB -0.421 37.940 38.460 -0.167 0.000 0.983 181 Y HN 0.268 nan 8.280 nan 0.000 0.524 182 L N -1.024 120.134 121.223 -0.109 0.000 1.994 182 L HA -0.231 4.109 4.340 0.000 0.000 0.208 182 L C 2.566 179.305 176.870 -0.219 0.000 1.071 182 L CA 1.533 56.301 54.840 -0.120 0.000 0.745 182 L CB -0.899 41.166 42.059 0.011 0.000 0.892 182 L HN 0.309 nan 8.230 nan 0.000 0.431 183 A N 0.360 123.018 122.820 -0.269 0.000 1.903 183 A HA -0.363 3.957 4.320 0.000 0.000 0.219 183 A C 2.548 180.050 177.584 -0.135 0.000 1.191 183 A CA 3.129 55.019 52.037 -0.246 0.000 0.638 183 A CB -1.014 17.522 19.000 -0.773 0.000 0.823 183 A HN 0.465 nan 8.150 nan 0.000 0.451 184 K N -0.809 119.303 120.400 -0.480 0.000 2.026 184 K HA 0.144 4.464 4.320 0.000 0.000 0.208 184 K C 2.400 178.623 176.600 -0.627 0.000 1.048 184 K CA 2.064 57.845 56.287 -0.844 0.000 0.929 184 K CB -1.605 30.152 32.500 -1.240 0.000 0.713 184 K HN 1.213 nan 8.250 nan 0.000 0.439 185 A N 0.501 122.892 122.820 -0.716 0.000 2.139 185 A HA 0.036 4.356 4.320 0.000 0.000 0.221 185 A C 2.435 179.309 177.584 -1.183 0.000 1.159 185 A CA 1.895 53.385 52.037 -0.911 0.000 0.662 185 A CB -0.566 17.925 19.000 -0.847 0.000 0.796 185 A HN 0.346 nan 8.150 nan 0.000 0.463 186 V N -0.973 118.528 119.914 -0.688 0.000 2.398 186 V HA -0.017 4.103 4.120 0.000 0.000 0.236 186 V C 2.927 178.907 176.094 -0.190 0.000 1.054 186 V CA 1.249 63.340 62.300 -0.350 0.000 1.060 186 V CB -1.414 30.424 31.823 0.025 0.000 0.707 186 V HN 0.534 nan 8.190 nan 0.000 0.480 187 A N 0.392 123.172 122.820 -0.067 0.000 1.985 187 A HA -0.337 3.983 4.320 0.000 0.000 0.223 187 A C 2.261 179.796 177.584 -0.082 0.000 1.189 187 A CA 3.101 55.153 52.037 0.026 0.000 0.658 187 A CB -1.195 17.970 19.000 0.274 0.000 0.820 187 A HN 0.589 nan 8.150 nan 0.000 0.464 188 T N -0.058 114.362 114.554 -0.224 0.000 2.623 188 T HA -0.073 4.277 4.350 0.000 0.000 0.254 188 T C 1.402 175.979 174.700 -0.204 0.000 1.075 188 T CA 1.074 63.026 62.100 -0.246 0.000 1.177 188 T CB -0.364 68.284 68.868 -0.367 0.000 0.869 188 T HN 0.518 nan 8.240 nan 0.000 0.403 189 E N 1.456 121.479 120.200 -0.296 0.000 2.499 189 E HA 0.067 4.417 4.350 0.000 0.000 0.207 189 E C 0.748 177.351 176.600 0.006 0.000 1.175 189 E CA 0.101 56.421 56.400 -0.133 0.000 0.932 189 E CB -0.267 29.353 29.700 -0.133 0.000 0.906 189 E HN 0.468 nan 8.360 nan 0.000 0.556 190 A N -0.423 122.379 122.820 -0.029 0.000 2.594 190 A HA 0.304 4.624 4.320 0.000 0.000 0.292 190 A C 0.943 178.516 177.584 -0.017 0.000 1.026 190 A CA 0.374 52.412 52.037 0.001 0.000 0.983 190 A CB -0.873 18.142 19.000 0.025 0.000 1.233 190 A HN 0.273 nan 8.150 nan 0.000 0.519 191 N N -0.206 118.475 118.700 -0.031 0.000 2.654 191 N HA -0.221 4.519 4.740 0.000 0.000 0.248 191 N C 0.578 176.080 175.510 -0.013 0.000 1.116 191 N CA 1.484 54.517 53.050 -0.027 0.000 0.730 191 N CB -2.110 36.364 38.487 -0.021 0.000 1.040 191 N HN 0.678 nan 8.380 nan 0.000 0.548 192 S N -1.343 114.355 115.700 -0.004 0.000 2.647 192 S HA 0.835 5.305 4.470 0.000 0.000 0.284 192 S C 0.780 175.406 174.600 0.043 0.000 1.134 192 S CA 0.194 58.412 58.200 0.030 0.000 1.027 192 S CB 1.283 64.512 63.200 0.048 0.000 1.180 192 S HN 1.151 nan 8.310 nan 0.000 0.521 193 T N -0.611 114.005 114.554 0.103 0.000 2.893 193 T HA 0.671 5.021 4.350 0.000 0.000 0.291 193 T C -1.128 173.611 174.700 0.064 0.000 1.028 193 T CA -0.503 61.635 62.100 0.063 0.000 0.995 193 T CB 0.826 69.755 68.868 0.101 0.000 1.051 193 T HN 0.283 nan 8.240 nan 0.000 0.470 194 F N 2.261 122.021 119.950 -0.316 0.000 2.408 194 F HA 0.666 5.193 4.527 -0.000 0.000 0.344 194 F C -1.260 174.173 175.800 -0.612 0.000 1.112 194 F CA -1.503 56.324 58.000 -0.287 0.000 1.096 194 F CB 0.839 39.704 39.000 -0.226 0.000 1.129 194 F HN 0.556 nan 8.300 nan 0.000 0.486 195 F N 3.997 123.676 119.950 -0.451 0.000 2.676 195 F HA 0.281 4.808 4.527 0.000 0.000 0.371 195 F C 0.121 175.707 175.800 -0.356 0.000 1.141 195 F CA -0.569 57.261 58.000 -0.283 0.000 1.133 195 F CB 1.252 40.102 39.000 -0.251 0.000 1.376 195 F HN 0.299 nan 8.300 nan 0.000 0.491 196 S N 1.894 117.560 115.700 -0.056 0.000 2.672 196 S HA 0.870 5.340 4.470 0.000 0.000 0.276 196 S C -0.933 173.675 174.600 0.014 0.000 1.207 196 S CA -0.462 57.783 58.200 0.074 0.000 1.002 196 S CB 1.685 65.131 63.200 0.410 0.000 0.998 196 S HN 0.599 nan 8.310 nan 0.000 0.542 197 V N 1.987 121.878 119.914 -0.038 0.000 2.915 197 V HA 0.514 4.634 4.120 0.000 0.000 0.282 197 V C -0.878 175.154 176.094 -0.103 0.000 1.445 197 V CA -0.485 61.770 62.300 -0.075 0.000 0.953 197 V CB 1.706 33.454 31.823 -0.124 0.000 1.140 197 V HN 0.889 nan 8.190 nan 0.000 0.440 198 S N 3.816 119.494 115.700 -0.037 0.000 2.457 198 S HA 0.354 4.824 4.470 0.000 0.000 0.289 198 S C 1.133 175.722 174.600 -0.020 0.000 1.163 198 S CA 0.473 58.651 58.200 -0.036 0.000 1.078 198 S CB 1.483 64.698 63.200 0.026 0.000 0.987 198 S HN 1.360 nan 8.310 nan 0.000 0.482 199 S N 3.559 119.226 115.700 -0.055 0.000 2.603 199 S HA -0.012 4.458 4.470 0.000 0.000 0.229 199 S C 1.471 176.070 174.600 -0.002 0.000 0.972 199 S CA 0.891 59.073 58.200 -0.030 0.000 0.935 199 S CB -0.304 62.862 63.200 -0.056 0.000 0.769 199 S HN 0.683 nan 8.310 nan 0.000 0.536 200 S N -0.210 115.496 115.700 0.010 0.000 2.597 200 S HA 0.206 4.676 4.470 0.000 0.000 0.224 200 S C 0.417 175.048 174.600 0.053 0.000 0.955 200 S CA -0.110 58.100 58.200 0.017 0.000 0.933 200 S CB -0.038 63.164 63.200 0.004 0.000 0.788 200 S HN 0.512 nan 8.310 nan 0.000 0.488 201 D N 0.398 120.864 120.400 0.111 0.000 2.753 201 D HA 0.201 4.841 4.640 0.000 0.000 0.291 201 D C 1.516 177.984 176.300 0.280 0.000 1.075 201 D CA 0.146 54.279 54.000 0.223 0.000 0.946 201 D CB -0.396 40.659 40.800 0.425 0.000 1.376 201 D HN 0.207 nan 8.370 nan 0.000 0.482 202 L N 1.071 122.420 121.223 0.210 0.000 2.129 202 L HA -0.115 4.225 4.340 0.000 0.000 0.212 202 L C 2.221 179.168 176.870 0.128 0.000 1.087 202 L CA 1.300 56.237 54.840 0.162 0.000 0.757 202 L CB -0.799 41.297 42.059 0.062 0.000 0.896 202 L HN -0.006 nan 8.230 nan 0.000 0.434 203 V N -1.970 117.995 119.914 0.084 0.000 2.992 203 V HA 0.107 4.227 4.120 0.000 0.000 0.250 203 V C 2.049 178.170 176.094 0.044 0.000 1.090 203 V CA 1.056 63.387 62.300 0.052 0.000 1.101 203 V CB -0.689 31.149 31.823 0.024 0.000 0.743 203 V HN 0.522 nan 8.190 nan 0.000 0.468 204 S N 1.105 116.833 115.700 0.047 0.000 3.320 204 S HA 0.339 4.809 4.470 0.000 0.000 0.185 204 S C 1.927 176.510 174.600 -0.028 0.000 1.028 204 S CA 0.631 58.833 58.200 0.004 0.000 1.641 204 S CB -0.640 62.552 63.200 -0.014 0.000 0.630 204 S HN 0.258 nan 8.310 nan 0.000 0.555 205 K N -0.424 119.899 120.400 -0.127 0.000 2.589 205 K HA -0.035 4.285 4.320 0.000 0.000 0.195 205 K C 0.360 176.697 176.600 -0.438 0.000 1.042 205 K CA 1.337 57.428 56.287 -0.327 0.000 0.940 205 K CB -1.240 30.968 32.500 -0.487 0.000 0.776 205 K HN 0.685 nan 8.250 nan 0.000 0.487 206 W N -1.540 119.757 121.300 -0.006 0.000 1.433 206 W HA 0.391 5.052 4.660 0.000 0.000 0.307 206 W C 1.039 177.557 176.519 -0.003 0.000 0.846 206 W CA -0.840 56.503 57.345 -0.003 0.000 2.535 206 W CB 0.629 30.087 29.460 -0.003 0.000 1.570 206 W HN 0.117 nan 8.180 nan 0.000 0.544 207 M N 0.042 119.743 119.600 0.168 0.000 2.541 207 M HA 0.300 4.780 4.480 0.000 0.000 0.252 207 M C 1.842 178.200 176.300 0.097 0.000 1.125 207 M CA 1.342 56.708 55.300 0.110 0.000 1.091 207 M CB -0.412 32.223 32.600 0.058 0.000 1.420 207 M HN 0.135 nan 8.290 nan 0.000 0.486 208 G N -0.374 108.494 108.800 0.114 0.000 2.394 208 G HA2 -0.038 3.922 3.960 0.000 0.000 0.215 208 G HA3 -0.038 3.922 3.960 0.000 0.000 0.215 208 G C 0.835 175.795 174.900 0.100 0.000 1.165 208 G CA 0.791 45.947 45.100 0.092 0.000 0.784 208 G HN 0.561 nan 8.290 nan 0.000 0.535 209 E N 0.326 120.613 120.200 0.146 0.000 2.947 209 E HA 0.726 5.076 4.350 0.000 0.000 0.229 209 E C 1.398 178.040 176.600 0.070 0.000 1.158 209 E CA 0.888 57.346 56.400 0.098 0.000 1.441 209 E CB -0.591 29.168 29.700 0.099 0.000 1.414 209 E HN 0.535 nan 8.360 nan 0.000 0.432 210 S N 0.623 116.368 115.700 0.074 0.000 2.341 210 S HA 0.185 4.655 4.470 0.000 0.000 0.204 210 S C 2.162 176.778 174.600 0.027 0.000 1.038 210 S CA 1.227 59.461 58.200 0.057 0.000 1.013 210 S CB -0.629 62.608 63.200 0.062 0.000 0.994 210 S HN 0.988 nan 8.310 nan 0.000 0.430 211 E N 0.544 120.761 120.200 0.028 0.000 2.499 211 E HA 0.235 4.585 4.350 0.000 0.000 0.207 211 E C 1.473 178.081 176.600 0.014 0.000 1.175 211 E CA 1.763 58.176 56.400 0.021 0.000 0.932 211 E CB -1.714 27.996 29.700 0.018 0.000 0.906 211 E HN 0.859 nan 8.360 nan 0.000 0.556 212 K N -1.700 118.704 120.400 0.007 0.000 2.424 212 K HA 0.607 4.927 4.320 0.000 0.000 0.200 212 K C 2.423 179.010 176.600 -0.020 0.000 1.279 212 K CA 0.899 57.184 56.287 -0.003 0.000 0.918 212 K CB -0.932 31.567 32.500 -0.002 0.000 1.287 212 K HN 0.955 nan 8.250 nan 0.000 0.502 213 L N 1.169 122.361 121.223 -0.051 0.000 2.353 213 L HA 0.077 4.417 4.340 0.000 0.000 0.220 213 L C 2.649 179.480 176.870 -0.065 0.000 1.133 213 L CA 2.142 56.921 54.840 -0.102 0.000 0.798 213 L CB -1.443 40.495 42.059 -0.201 0.000 0.922 213 L HN 0.288 nan 8.230 nan 0.000 0.445 214 V N -0.352 119.557 119.914 -0.009 0.000 2.223 214 V HA -0.340 3.780 4.120 0.000 0.000 0.244 214 V C 2.716 178.906 176.094 0.159 0.000 1.045 214 V CA 2.429 64.771 62.300 0.069 0.000 1.000 214 V CB -0.928 30.958 31.823 0.106 0.000 0.635 214 V HN 0.737 nan 8.190 nan 0.000 0.445 215 K N -0.274 120.196 120.400 0.118 0.000 2.103 215 K HA -0.241 4.079 4.320 0.000 0.000 0.207 215 K C 2.276 178.924 176.600 0.079 0.000 1.048 215 K CA 1.662 58.019 56.287 0.118 0.000 0.930 215 K CB -0.307 32.214 32.500 0.034 0.000 0.716 215 K HN 0.543 nan 8.250 nan 0.000 0.444 216 Q N 0.626 120.434 119.800 0.014 0.000 2.112 216 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 216 Q C 2.257 178.222 176.000 -0.059 0.000 0.987 216 Q CA 1.381 57.167 55.803 -0.027 0.000 0.858 216 Q CB -0.309 28.397 28.738 -0.054 0.000 0.905 216 Q HN 0.232 nan 8.270 nan 0.000 0.420 217 L N 0.058 121.223 121.223 -0.095 0.000 1.961 217 L HA -0.161 4.179 4.340 0.000 0.000 0.210 217 L C 2.095 178.779 176.870 -0.310 0.000 1.072 217 L CA 1.750 56.461 54.840 -0.215 0.000 0.749 217 L CB -0.872 40.989 42.059 -0.330 0.000 0.889 217 L HN 0.076 nan 8.230 nan 0.000 0.432 218 F N 0.028 119.875 119.950 -0.172 0.000 2.087 218 F HA -0.315 4.212 4.527 0.000 0.000 0.299 218 F C 2.492 178.159 175.800 -0.222 0.000 1.100 218 F CA 1.678 59.558 58.000 -0.200 0.000 1.226 218 F CB -1.189 37.730 39.000 -0.136 0.000 0.983 218 F HN 0.286 nan 8.300 nan 0.000 0.479 219 A N 0.479 123.312 122.820 0.022 0.000 1.852 219 A HA -0.309 4.011 4.320 0.000 0.000 0.217 219 A C 2.225 179.735 177.584 -0.123 0.000 1.215 219 A CA 2.320 54.334 52.037 -0.038 0.000 0.641 219 A CB -1.061 17.925 19.000 -0.024 0.000 0.838 219 A HN 0.365 nan 8.150 nan 0.000 0.450 220 M N -0.744 118.758 119.600 -0.163 0.000 2.226 220 M HA -0.307 4.173 4.480 0.000 0.000 0.257 220 M C 2.554 178.605 176.300 -0.414 0.000 1.070 220 M CA 2.134 57.321 55.300 -0.189 0.000 1.087 220 M CB -0.667 31.888 32.600 -0.075 0.000 1.278 220 M HN 0.534 nan 8.290 nan 0.000 0.426 221 A N -0.068 122.168 122.820 -0.974 0.000 1.883 221 A HA -0.232 4.088 4.320 0.000 0.000 0.217 221 A C 2.123 179.482 177.584 -0.374 0.000 1.186 221 A CA 2.163 53.559 52.037 -1.069 0.000 0.624 221 A CB -0.910 17.377 19.000 -1.187 0.000 0.822 221 A HN 0.520 nan 8.150 nan 0.000 0.444 222 R N 0.727 121.076 120.500 -0.251 0.000 2.112 222 R HA -0.213 4.127 4.340 0.000 0.000 0.242 222 R C 1.403 177.650 176.300 -0.088 0.000 1.137 222 R CA 2.056 58.088 56.100 -0.113 0.000 0.944 222 R CB -0.355 29.907 30.300 -0.062 0.000 0.857 222 R HN 0.782 nan 8.270 nan 0.000 0.435 223 E N -0.849 119.298 120.200 -0.089 0.000 2.311 223 E HA 0.036 4.386 4.350 0.000 0.000 0.198 223 E C -0.352 176.235 176.600 -0.022 0.000 1.115 223 E CA -0.083 56.290 56.400 -0.045 0.000 1.140 223 E CB 0.177 29.858 29.700 -0.032 0.000 1.204 223 E HN 0.182 nan 8.360 nan 0.000 0.446 224 N N 1.586 120.269 118.700 -0.028 0.000 2.605 224 N HA 0.076 4.816 4.740 0.000 0.000 0.265 224 N C -1.202 174.342 175.510 0.057 0.000 1.625 224 N CA -0.124 52.956 53.050 0.050 0.000 0.862 224 N CB 0.704 39.294 38.487 0.172 0.000 1.415 224 N HN 0.092 nan 8.380 nan 0.000 0.513 225 K N 1.206 121.615 120.400 0.014 0.000 2.202 225 K HA 0.375 4.695 4.320 0.000 0.000 0.264 225 K C -1.950 174.666 176.600 0.026 0.000 1.010 225 K CA -1.058 55.236 56.287 0.013 0.000 0.940 225 K CB 0.631 33.123 32.500 -0.013 0.000 0.983 225 K HN 0.170 nan 8.250 nan 0.000 0.475 226 P HA 0.106 nan 4.420 nan 0.000 0.278 226 P C -0.939 176.401 177.300 0.066 0.000 1.238 226 P CA -0.346 62.766 63.100 0.021 0.000 0.794 226 P CB 1.346 33.049 31.700 0.004 0.000 0.955 227 S N 0.858 116.595 115.700 0.062 0.000 2.790 227 S HA 0.777 5.247 4.470 0.000 0.000 0.292 227 S C -0.785 173.865 174.600 0.084 0.000 1.197 227 S CA -0.831 57.454 58.200 0.142 0.000 0.851 227 S CB 1.057 64.381 63.200 0.208 0.000 1.217 227 S HN 0.390 nan 8.310 nan 0.000 0.526 228 I N 0.800 121.443 120.570 0.121 0.000 2.644 228 I HA 0.344 4.514 4.170 0.000 0.000 0.291 228 I C -1.431 174.654 176.117 -0.054 0.000 1.180 228 I CA -0.765 60.544 61.300 0.016 0.000 1.040 228 I CB 2.090 40.087 38.000 -0.005 0.000 1.255 228 I HN 0.541 nan 8.210 nan 0.000 0.422 229 I N 5.899 126.411 120.570 -0.096 0.000 2.316 229 I HA 0.162 4.332 4.170 0.000 0.000 0.286 229 I C -0.396 175.671 176.117 -0.082 0.000 1.107 229 I CA -0.266 60.919 61.300 -0.192 0.000 1.219 229 I CB 0.172 37.938 38.000 -0.391 0.000 1.455 229 I HN 0.374 nan 8.210 nan 0.000 0.498 230 F N 7.698 127.458 119.950 -0.316 0.000 2.439 230 F HA 0.383 4.910 4.527 0.000 0.000 0.356 230 F C 0.197 175.936 175.800 -0.102 0.000 1.161 230 F CA -0.784 57.096 58.000 -0.200 0.000 1.151 230 F CB 0.343 39.157 39.000 -0.310 0.000 1.222 230 F HN 0.242 nan 8.300 nan 0.000 0.558 231 I N 6.083 126.404 120.570 -0.415 0.000 2.310 231 I HA 0.123 4.293 4.170 0.000 0.000 0.287 231 I C 0.263 176.000 176.117 -0.633 0.000 1.073 231 I CA -0.351 60.697 61.300 -0.420 0.000 1.216 231 I CB 0.010 37.925 38.000 -0.142 0.000 1.415 231 I HN 0.419 nan 8.210 nan 0.000 0.480 232 D N 4.437 124.354 120.400 -0.805 0.000 2.362 232 D HA 0.007 4.647 4.640 0.000 0.000 0.238 232 D C 0.450 176.588 176.300 -0.269 0.000 1.212 232 D CA 0.344 53.988 54.000 -0.594 0.000 0.902 232 D CB 0.540 41.124 40.800 -0.360 0.000 1.180 232 D HN 0.344 nan 8.370 nan 0.000 0.445 233 Q N -0.598 119.102 119.800 -0.166 0.000 2.388 233 Q HA -0.190 4.150 4.340 0.000 0.000 0.346 233 Q C 1.132 177.062 176.000 -0.116 0.000 1.319 233 Q CA 0.640 56.376 55.803 -0.111 0.000 1.023 233 Q CB -1.931 26.760 28.738 -0.078 0.000 1.247 233 Q HN 0.376 nan 8.270 nan 0.000 0.411 234 V N -2.412 117.418 119.914 -0.141 0.000 3.026 234 V HA -0.226 3.894 4.120 0.000 0.000 0.265 234 V C 1.581 177.620 176.094 -0.092 0.000 1.121 234 V CA 1.916 64.147 62.300 -0.115 0.000 1.142 234 V CB -0.344 31.380 31.823 -0.166 0.000 0.730 234 V HN 0.652 nan 8.190 nan 0.000 0.503 235 D N 1.560 121.895 120.400 -0.108 0.000 2.349 235 D HA 0.088 4.728 4.640 0.000 0.000 0.224 235 D C 1.328 177.574 176.300 -0.091 0.000 1.029 235 D CA 0.826 54.760 54.000 -0.110 0.000 0.879 235 D CB 0.266 40.972 40.800 -0.157 0.000 0.906 235 D HN 0.609 nan 8.370 nan 0.000 0.528 236 A N 0.800 123.575 122.820 -0.074 0.000 2.840 236 A HA 0.371 4.691 4.320 0.000 0.000 0.269 236 A C 0.600 178.164 177.584 -0.033 0.000 1.439 236 A CA -0.348 51.656 52.037 -0.055 0.000 1.083 236 A CB -0.862 18.109 19.000 -0.048 0.000 1.019 236 A HN 0.311 nan 8.150 nan 0.000 0.607 237 L N -0.277 120.929 121.223 -0.029 0.000 3.025 237 L HA 0.343 4.683 4.340 0.000 0.000 0.307 237 L C 0.039 176.903 176.870 -0.009 0.000 1.303 237 L CA -0.060 54.775 54.840 -0.009 0.000 0.817 237 L CB 0.638 42.701 42.059 0.007 0.000 1.227 237 L HN 0.350 nan 8.230 nan 0.000 0.571 249 S N -1.066 114.638 115.700 0.006 0.000 2.387 249 S HA 0.302 4.772 4.470 0.000 0.000 0.226 249 S C 1.672 176.276 174.600 0.008 0.000 1.026 249 S CA 2.443 60.645 58.200 0.005 0.000 0.972 249 S CB -0.358 62.843 63.200 0.001 0.000 0.814 249 S HN 1.950 nan 8.310 nan 0.000 0.477 250 R N 0.970 121.475 120.500 0.009 0.000 3.039 250 R HA 0.690 5.030 4.340 0.000 0.000 0.336 250 R C 1.517 177.825 176.300 0.014 0.000 1.258 250 R CA 0.787 56.895 56.100 0.012 0.000 1.125 250 R CB -1.943 28.364 30.300 0.013 0.000 1.427 250 R HN 0.751 nan 8.270 nan 0.000 0.588 251 R N 0.338 120.847 120.500 0.015 0.000 2.340 251 R HA 0.139 4.479 4.340 0.000 0.000 0.199 251 R C 2.481 178.791 176.300 0.017 0.000 0.998 251 R CA 2.150 58.259 56.100 0.015 0.000 0.874 251 R CB -1.399 28.912 30.300 0.018 0.000 0.721 251 R HN 1.259 nan 8.270 nan 0.000 0.473 252 I N 0.645 121.228 120.570 0.021 0.000 3.555 252 I HA 0.446 4.616 4.170 0.000 0.000 0.304 252 I C 2.157 178.290 176.117 0.026 0.000 1.246 252 I CA 1.688 63.001 61.300 0.022 0.000 1.220 252 I CB -2.300 35.717 38.000 0.027 0.000 1.001 252 I HN 0.794 nan 8.210 nan 0.000 0.513 253 K N 0.049 120.464 120.400 0.025 0.000 3.077 253 K HA 0.344 4.664 4.320 0.000 0.000 0.269 253 K C 1.082 177.698 176.600 0.027 0.000 0.973 253 K CA 0.970 57.275 56.287 0.030 0.000 1.162 253 K CB -1.191 31.324 32.500 0.026 0.000 1.079 253 K HN 0.728 nan 8.250 nan 0.000 0.456 254 T N -1.792 112.774 114.554 0.020 0.000 3.211 254 T HA 0.007 4.358 4.350 0.000 0.000 0.261 254 T C 1.558 176.254 174.700 -0.008 0.000 0.880 254 T CA 0.329 62.433 62.100 0.007 0.000 0.903 254 T CB 0.012 68.881 68.868 0.002 0.000 1.264 254 T HN 0.548 nan 8.240 nan 0.000 0.532 255 E N 2.215 122.414 120.200 -0.003 0.000 2.147 255 E HA -0.107 4.243 4.350 0.000 0.000 0.199 255 E C 1.854 178.425 176.600 -0.048 0.000 1.005 255 E CA 1.308 57.696 56.400 -0.019 0.000 0.810 255 E CB -0.520 29.184 29.700 0.006 0.000 0.736 255 E HN 0.513 nan 8.360 nan 0.000 0.460 256 L N -0.319 120.903 121.223 -0.002 0.000 2.072 256 L HA -0.068 4.272 4.340 0.000 0.000 0.205 256 L C 2.261 179.077 176.870 -0.090 0.000 1.079 256 L CA 0.892 55.729 54.840 -0.006 0.000 0.752 256 L CB -0.176 41.959 42.059 0.127 0.000 0.906 256 L HN 0.243 nan 8.230 nan 0.000 0.436 257 L N -0.861 120.335 121.223 -0.044 0.000 2.197 257 L HA -0.263 4.077 4.340 0.000 0.000 0.215 257 L C 2.268 179.075 176.870 -0.105 0.000 1.095 257 L CA 0.975 55.781 54.840 -0.056 0.000 0.764 257 L CB -0.705 41.340 42.059 -0.024 0.000 0.897 257 L HN 0.209 nan 8.230 nan 0.000 0.436 258 V N -1.589 118.245 119.914 -0.133 0.000 2.426 258 V HA -0.138 3.982 4.120 0.000 0.000 0.242 258 V C 2.365 178.303 176.094 -0.260 0.000 1.036 258 V CA 0.990 63.195 62.300 -0.159 0.000 1.044 258 V CB -0.471 31.272 31.823 -0.132 0.000 0.688 258 V HN 0.372 nan 8.190 nan 0.000 0.462 259 Q N -0.554 118.995 119.800 -0.418 0.000 2.234 259 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 259 Q C 1.962 177.584 176.000 -0.630 0.000 0.980 259 Q CA 1.675 57.020 55.803 -0.764 0.000 0.869 259 Q CB -0.191 27.540 28.738 -1.679 0.000 0.912 259 Q HN 0.613 nan 8.270 nan 0.000 0.436 260 M N -0.161 119.202 119.600 -0.394 0.000 2.508 260 M HA -0.004 4.476 4.480 0.000 0.000 0.238 260 M C 1.482 177.678 176.300 -0.173 0.000 1.210 260 M CA 0.498 55.655 55.300 -0.239 0.000 1.231 260 M CB -0.140 32.342 32.600 -0.197 0.000 1.201 260 M HN 0.045 nan 8.290 nan 0.000 0.491 261 N N 0.630 119.243 118.700 -0.145 0.000 2.453 261 N HA -0.062 4.678 4.740 0.000 0.000 0.183 261 N C 1.501 176.954 175.510 -0.095 0.000 1.041 261 N CA 1.411 54.400 53.050 -0.101 0.000 0.900 261 N CB -0.402 38.041 38.487 -0.074 0.000 0.961 261 N HN 0.462 nan 8.380 nan 0.000 0.443 262 G N -0.273 108.452 108.800 -0.124 0.000 2.744 262 G HA2 0.405 4.365 3.960 0.000 0.000 0.211 262 G HA3 0.405 4.365 3.960 0.000 0.000 0.211 262 G C 0.605 175.435 174.900 -0.116 0.000 1.146 262 G CA 0.925 45.959 45.100 -0.111 0.000 0.787 262 G HN 0.378 nan 8.290 nan 0.000 0.534 270 V N 2.635 122.531 119.914 -0.030 0.000 2.443 270 V HA 0.391 4.511 4.120 0.000 0.000 0.272 270 V C 0.087 176.181 176.094 0.000 0.000 1.002 270 V CA -0.618 61.671 62.300 -0.019 0.000 0.840 270 V CB 1.229 33.035 31.823 -0.027 0.000 1.042 270 V HN 0.282 nan 8.190 nan 0.000 0.446 271 L N 4.370 125.594 121.223 0.002 0.000 2.380 271 L HA 0.510 4.850 4.340 0.000 0.000 0.273 271 L C -0.014 176.883 176.870 0.045 0.000 1.138 271 L CA -0.437 54.413 54.840 0.017 0.000 0.832 271 L CB 1.227 43.296 42.059 0.016 0.000 1.124 271 L HN 0.272 nan 8.230 nan 0.000 0.454 272 V N 4.769 124.718 119.914 0.060 0.000 2.539 272 V HA 0.405 4.525 4.120 0.000 0.000 0.292 272 V C 0.158 176.380 176.094 0.214 0.000 1.045 272 V CA -0.469 61.893 62.300 0.104 0.000 0.945 272 V CB 1.865 33.735 31.823 0.079 0.000 0.993 272 V HN 0.505 nan 8.190 nan 0.000 0.464 273 L N 3.614 125.008 121.223 0.286 0.000 2.376 273 L HA 0.740 5.080 4.340 0.000 0.000 0.275 273 L C 0.331 177.449 176.870 0.414 0.000 0.987 273 L CA -0.275 54.805 54.840 0.400 0.000 0.828 273 L CB 1.923 44.210 42.059 0.381 0.000 1.249 273 L HN 0.801 nan 8.230 nan 0.000 0.409 274 G N 2.092 111.094 108.800 0.337 0.000 2.416 274 G HA2 0.781 4.741 3.960 0.000 0.000 0.329 274 G HA3 0.781 4.741 3.960 0.000 0.000 0.329 274 G C -1.247 173.608 174.900 -0.075 0.000 1.173 274 G CA -0.390 44.666 45.100 -0.075 0.000 0.929 274 G HN 0.672 nan 8.290 nan 0.000 0.475 275 A N 0.955 123.720 122.820 -0.093 0.000 2.393 275 A HA 0.902 5.222 4.320 0.000 0.000 0.306 275 A C -0.326 177.232 177.584 -0.043 0.000 1.050 275 A CA -0.587 51.467 52.037 0.029 0.000 0.724 275 A CB 2.226 21.365 19.000 0.232 0.000 1.248 275 A HN 1.264 nan 8.150 nan 0.000 0.424 276 T N 0.213 114.772 114.554 0.008 0.000 2.923 276 T HA 0.441 4.791 4.350 0.000 0.000 0.311 276 T C -0.400 174.322 174.700 0.037 0.000 1.183 276 T CA -0.578 61.510 62.100 -0.020 0.000 1.020 276 T CB 1.131 69.951 68.868 -0.080 0.000 1.165 276 T HN 0.440 nan 8.240 nan 0.000 0.482 277 N N 1.987 120.688 118.700 0.002 0.000 2.254 277 N HA 0.307 5.048 4.740 0.000 0.000 0.190 277 N C -0.114 175.412 175.510 0.027 0.000 1.107 277 N CA 0.333 53.411 53.050 0.047 0.000 0.869 277 N CB 0.315 38.816 38.487 0.024 0.000 0.983 277 N HN 0.662 nan 8.380 nan 0.000 0.487 278 I N -0.055 120.440 120.570 -0.125 0.000 2.623 278 I HA 0.297 4.467 4.170 0.000 0.000 0.275 278 I C -2.178 173.695 176.117 -0.406 0.000 1.108 278 I CA -1.697 59.365 61.300 -0.396 0.000 1.120 278 I CB 2.432 40.042 38.000 -0.650 0.000 1.249 278 I HN -0.313 nan 8.210 nan 0.000 0.500 279 P HA -0.101 nan 4.420 nan 0.000 0.215 279 P C 1.475 178.535 177.300 -0.400 0.000 1.157 279 P CA 1.204 63.937 63.100 -0.612 0.000 0.859 279 P CB -0.044 30.592 31.700 -1.774 0.000 0.786 280 W N 0.046 121.043 121.300 -0.505 0.000 2.336 280 W HA -0.120 4.540 4.660 -0.000 0.000 0.277 280 W C 1.081 177.548 176.519 -0.086 0.000 1.211 280 W CA 1.511 58.753 57.345 -0.172 0.000 1.187 280 W CB -2.598 26.808 29.460 -0.089 0.000 1.132 280 W HN 0.078 nan 8.180 nan 0.000 0.562 281 Q N 0.756 120.386 119.800 -0.284 0.000 2.302 281 Q HA 0.571 4.911 4.340 0.000 0.000 0.332 281 Q C -0.463 175.438 176.000 -0.165 0.000 0.913 281 Q CA -0.239 55.417 55.803 -0.244 0.000 1.098 281 Q CB -0.533 27.955 28.738 -0.417 0.000 1.236 281 Q HN 0.281 nan 8.270 nan 0.000 0.436 282 L N -0.430 120.737 121.223 -0.093 0.000 2.331 282 L HA 0.668 5.008 4.340 0.000 0.000 0.268 282 L C -0.563 176.314 176.870 0.011 0.000 1.015 282 L CA -0.818 53.991 54.840 -0.053 0.000 0.807 282 L CB 2.326 44.355 42.059 -0.050 0.000 1.293 282 L HN 0.343 nan 8.230 nan 0.000 0.451 283 D N -0.249 120.167 120.400 0.028 0.000 2.371 283 D HA 0.125 4.765 4.640 0.000 0.000 0.256 283 D C 0.675 177.025 176.300 0.084 0.000 1.193 283 D CA 0.528 54.560 54.000 0.053 0.000 0.881 283 D CB 1.043 41.878 40.800 0.058 0.000 1.143 283 D HN 0.554 nan 8.370 nan 0.000 0.473 284 S N 2.537 118.283 115.700 0.077 0.000 2.442 284 S HA -0.132 4.338 4.470 0.000 0.000 0.236 284 S C 1.647 176.299 174.600 0.086 0.000 1.007 284 S CA 0.899 59.151 58.200 0.087 0.000 0.965 284 S CB 0.041 63.283 63.200 0.070 0.000 0.773 284 S HN 0.639 nan 8.310 nan 0.000 0.504 285 A N 1.154 124.021 122.820 0.077 0.000 1.901 285 A HA 0.364 4.684 4.320 0.000 0.000 0.210 285 A C 2.383 180.025 177.584 0.096 0.000 1.208 285 A CA 0.854 52.934 52.037 0.072 0.000 0.644 285 A CB -0.992 18.040 19.000 0.052 0.000 0.863 285 A HN 0.468 nan 8.150 nan 0.000 0.454 286 I N 0.141 120.781 120.570 0.116 0.000 2.394 286 I HA -0.066 4.104 4.170 0.000 0.000 0.251 286 I C 2.484 178.763 176.117 0.270 0.000 1.136 286 I CA 2.390 63.796 61.300 0.177 0.000 1.425 286 I CB -1.394 36.713 38.000 0.178 0.000 1.079 286 I HN 0.523 nan 8.210 nan 0.000 0.425 287 R N 0.887 121.515 120.500 0.214 0.000 2.112 287 R HA -0.239 4.101 4.340 0.000 0.000 0.242 287 R C 2.585 179.047 176.300 0.271 0.000 1.137 287 R CA 2.864 59.110 56.100 0.243 0.000 0.944 287 R CB -0.634 29.781 30.300 0.191 0.000 0.857 287 R HN 0.560 nan 8.270 nan 0.000 0.435 288 R N -0.066 120.545 120.500 0.184 0.000 2.303 288 R HA -0.064 4.276 4.340 0.000 0.000 0.225 288 R C 2.309 178.675 176.300 0.111 0.000 1.114 288 R CA 1.932 58.116 56.100 0.139 0.000 1.007 288 R CB -1.660 28.695 30.300 0.092 0.000 0.861 288 R HN 0.618 nan 8.270 nan 0.000 0.471 289 R N -0.539 120.032 120.500 0.117 0.000 2.299 289 R HA 0.333 4.673 4.340 0.000 0.000 0.197 289 R C 0.110 176.255 176.300 -0.259 0.000 0.971 289 R CA 0.754 56.810 56.100 -0.074 0.000 1.030 289 R CB -0.497 29.718 30.300 -0.141 0.000 0.932 289 R HN 0.525 nan 8.270 nan 0.000 0.477 290 F N 0.845 120.839 119.950 0.075 0.000 2.359 290 F HA 0.345 4.872 4.527 0.000 0.000 0.370 290 F C 0.598 176.443 175.800 0.075 0.000 1.077 290 F CA -1.246 56.803 58.000 0.082 0.000 1.136 290 F CB 1.938 40.997 39.000 0.098 0.000 1.387 290 F HN 0.127 nan 8.300 nan 0.000 0.468 291 E N 0.491 120.789 120.200 0.163 0.000 2.051 291 E HA -0.154 4.196 4.350 0.000 0.000 0.192 291 E C 0.927 177.603 176.600 0.127 0.000 0.991 291 E CA 0.946 57.426 56.400 0.133 0.000 0.799 291 E CB 0.065 29.823 29.700 0.097 0.000 0.748 291 E HN 0.238 nan 8.360 nan 0.000 0.449 292 R N 1.021 121.605 120.500 0.140 0.000 2.308 292 R HA 0.277 4.617 4.340 0.000 0.000 0.305 292 R C -0.925 175.449 176.300 0.124 0.000 1.053 292 R CA -0.001 56.166 56.100 0.112 0.000 0.957 292 R CB 0.551 30.924 30.300 0.121 0.000 1.022 292 R HN -0.104 nan 8.270 nan 0.000 0.461 293 R N 4.450 124.975 120.500 0.041 0.000 2.468 293 R HA 0.362 4.702 4.340 0.000 0.000 0.302 293 R C -0.963 175.454 176.300 0.195 0.000 1.041 293 R CA -0.559 55.613 56.100 0.121 0.000 0.899 293 R CB 1.123 31.404 30.300 -0.032 0.000 1.167 293 R HN 0.445 nan 8.270 nan 0.000 0.483 294 I N 2.682 123.349 120.570 0.162 0.000 2.440 294 I HA 0.184 4.354 4.170 0.000 0.000 0.294 294 I C -0.385 175.563 176.117 -0.281 0.000 0.995 294 I CA -0.686 60.631 61.300 0.029 0.000 1.306 294 I CB 0.496 38.507 38.000 0.018 0.000 1.407 294 I HN 0.410 nan 8.210 nan 0.000 0.501 295 Y N 6.805 126.801 120.300 -0.507 0.000 2.330 295 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 295 Y C -0.755 174.934 175.900 -0.351 0.000 1.036 295 Y CA -1.301 56.294 58.100 -0.842 0.000 1.125 295 Y CB 0.851 39.054 38.460 -0.429 0.000 1.194 295 Y HN 0.289 nan 8.280 nan 0.000 0.469 296 I N 9.659 129.810 120.570 -0.699 0.000 2.388 296 I HA 0.270 4.440 4.170 0.000 0.000 0.281 296 I C -2.418 173.262 176.117 -0.728 0.000 1.046 296 I CA -2.758 58.220 61.300 -0.536 0.000 1.187 296 I CB 0.769 38.625 38.000 -0.240 0.000 1.351 296 I HN 0.491 nan 8.210 nan 0.000 0.472 297 P HA 0.222 nan 4.420 nan 0.000 0.274 297 P C -0.226 176.950 177.300 -0.206 0.000 1.246 297 P CA -0.540 62.229 63.100 -0.552 0.000 0.795 297 P CB 1.358 32.831 31.700 -0.379 0.000 1.006 298 L N 2.432 123.607 121.223 -0.080 0.000 2.461 298 L HA 0.191 4.531 4.340 0.000 0.000 0.272 298 L C -1.401 175.465 176.870 -0.006 0.000 1.197 298 L CA -1.448 53.383 54.840 -0.016 0.000 0.836 298 L CB -0.738 41.344 42.059 0.038 0.000 1.105 298 L HN 0.363 nan 8.230 nan 0.000 0.477 299 P HA -0.033 nan 4.420 nan 0.000 0.262 299 P C -1.123 176.199 177.300 0.036 0.000 1.182 299 P CA -0.308 62.802 63.100 0.017 0.000 0.761 299 P CB 0.280 31.993 31.700 0.022 0.000 0.795 300 D N 3.039 123.456 120.400 0.029 0.000 2.377 300 D HA -0.032 4.608 4.640 0.000 0.000 0.245 300 D C 1.437 177.765 176.300 0.046 0.000 1.196 300 D CA -0.644 53.379 54.000 0.038 0.000 0.962 300 D CB 0.553 41.371 40.800 0.029 0.000 1.127 300 D HN 0.135 nan 8.370 nan 0.000 0.471 301 L N 1.396 122.647 121.223 0.046 0.000 2.010 301 L HA -0.255 4.085 4.340 0.000 0.000 0.219 301 L C 2.427 179.327 176.870 0.049 0.000 1.077 301 L CA 3.065 57.934 54.840 0.048 0.000 0.773 301 L CB -1.083 40.998 42.059 0.036 0.000 0.892 301 L HN 0.640 nan 8.230 nan 0.000 0.436 302 A N -0.859 121.983 122.820 0.037 0.000 1.883 302 A HA -0.181 4.139 4.320 0.000 0.000 0.217 302 A C 2.433 180.039 177.584 0.036 0.000 1.186 302 A CA 2.327 54.383 52.037 0.032 0.000 0.624 302 A CB -1.326 17.687 19.000 0.023 0.000 0.822 302 A HN 0.637 nan 8.150 nan 0.000 0.444 303 A N -0.025 122.815 122.820 0.034 0.000 1.841 303 A HA -0.224 4.096 4.320 0.000 0.000 0.216 303 A C 2.179 179.790 177.584 0.044 0.000 1.199 303 A CA 1.731 53.785 52.037 0.029 0.000 0.621 303 A CB -0.697 18.316 19.000 0.022 0.000 0.835 303 A HN 0.549 nan 8.150 nan 0.000 0.445 304 R N -0.794 119.747 120.500 0.069 0.000 2.174 304 R HA -0.156 4.184 4.340 0.000 0.000 0.253 304 R C 2.162 178.599 176.300 0.228 0.000 1.165 304 R CA 1.900 58.072 56.100 0.121 0.000 0.984 304 R CB -1.040 29.352 30.300 0.153 0.000 0.873 304 R HN 0.655 nan 8.270 nan 0.000 0.456 305 T N 0.153 114.806 114.554 0.166 0.000 2.770 305 T HA -0.094 4.256 4.350 0.000 0.000 0.263 305 T C 1.982 176.739 174.700 0.095 0.000 1.039 305 T CA 1.829 64.033 62.100 0.174 0.000 1.142 305 T CB -0.418 68.504 68.868 0.090 0.000 0.868 305 T HN 0.387 nan 8.240 nan 0.000 0.435 306 T N 2.770 117.340 114.554 0.027 0.000 2.684 306 T HA -0.112 4.238 4.350 0.000 0.000 0.267 306 T C 2.070 176.741 174.700 -0.049 0.000 1.036 306 T CA 1.295 63.374 62.100 -0.036 0.000 1.148 306 T CB -0.605 68.249 68.868 -0.022 0.000 0.863 306 T HN 0.256 nan 8.240 nan 0.000 0.436 307 M N 0.009 119.592 119.600 -0.028 0.000 2.144 307 M HA -0.038 4.442 4.480 0.000 0.000 0.260 307 M C 2.055 178.285 176.300 -0.116 0.000 1.067 307 M CA 1.751 56.997 55.300 -0.090 0.000 1.095 307 M CB -0.659 31.867 32.600 -0.123 0.000 1.365 307 M HN 0.156 nan 8.290 nan 0.000 0.406 308 F N 0.667 120.580 119.950 -0.060 0.000 2.146 308 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 308 F C 2.392 178.074 175.800 -0.197 0.000 1.096 308 F CA 1.492 59.477 58.000 -0.026 0.000 1.275 308 F CB -0.172 38.873 39.000 0.074 0.000 1.008 308 F HN 0.176 nan 8.300 nan 0.000 0.480 309 E N 0.362 120.379 120.200 -0.306 0.000 2.028 309 E HA -0.210 4.140 4.350 0.000 0.000 0.191 309 E C 2.310 178.774 176.600 -0.228 0.000 0.988 309 E CA 1.536 57.564 56.400 -0.621 0.000 0.799 309 E CB -0.368 28.923 29.700 -0.682 0.000 0.755 309 E HN 0.400 nan 8.360 nan 0.000 0.447 310 I N 1.672 122.153 120.570 -0.148 0.000 2.118 310 I HA -0.348 3.822 4.170 0.000 0.000 0.241 310 I C 2.041 178.124 176.117 -0.057 0.000 1.070 310 I CA 1.443 62.689 61.300 -0.090 0.000 1.327 310 I CB -0.428 37.523 38.000 -0.081 0.000 1.034 310 I HN 0.103 nan 8.210 nan 0.000 0.405 311 N N 0.289 118.960 118.700 -0.049 0.000 2.018 311 N HA -0.189 4.551 4.740 0.000 0.000 0.196 311 N C 1.720 177.260 175.510 0.050 0.000 1.043 311 N CA 1.685 54.725 53.050 -0.016 0.000 0.856 311 N CB -0.519 37.952 38.487 -0.026 0.000 1.042 311 N HN 0.089 nan 8.380 nan 0.000 0.423 312 V N 0.198 120.190 119.914 0.131 0.000 2.568 312 V HA -0.135 3.985 4.120 0.000 0.000 0.253 312 V C 1.701 177.862 176.094 0.112 0.000 1.072 312 V CA 1.359 63.781 62.300 0.202 0.000 1.084 312 V CB -1.675 30.355 31.823 0.345 0.000 0.676 312 V HN 0.614 nan 8.190 nan 0.000 0.469 313 G N 0.263 109.090 108.800 0.045 0.000 2.582 313 G HA2 -0.443 3.517 3.960 0.000 0.000 0.300 313 G HA3 -0.443 3.517 3.960 0.000 0.000 0.300 313 G C 0.563 175.488 174.900 0.043 0.000 1.300 313 G CA 0.831 45.943 45.100 0.021 0.000 0.959 313 G HN 0.691 nan 8.290 nan 0.000 0.548 314 D N -0.203 120.217 120.400 0.033 0.000 2.332 314 D HA 0.433 5.073 4.640 0.000 0.000 0.244 314 D C 1.268 177.598 176.300 0.051 0.000 1.136 314 D CA 1.470 55.493 54.000 0.038 0.000 0.884 314 D CB -0.602 40.211 40.800 0.022 0.000 0.906 314 D HN 0.774 nan 8.370 nan 0.000 0.520 315 T N 3.096 117.692 114.554 0.069 0.000 2.817 315 T HA 0.330 4.680 4.350 0.000 0.000 0.295 315 T C -2.019 172.731 174.700 0.085 0.000 0.958 315 T CA -0.824 61.321 62.100 0.074 0.000 1.157 315 T CB 1.244 70.171 68.868 0.097 0.000 0.898 315 T HN 0.301 nan 8.240 nan 0.000 0.536 316 P HA 0.065 nan 4.420 nan 0.000 0.260 316 P C -0.378 176.966 177.300 0.075 0.000 1.172 316 P CA 0.199 63.333 63.100 0.057 0.000 0.760 316 P CB 0.481 32.205 31.700 0.039 0.000 0.773 317 S N 1.657 117.398 115.700 0.068 0.000 2.643 317 S HA 0.327 4.797 4.470 0.000 0.000 0.270 317 S C -0.019 174.594 174.600 0.021 0.000 1.166 317 S CA -0.702 57.538 58.200 0.067 0.000 0.815 317 S CB 1.196 64.459 63.200 0.106 0.000 1.139 317 S HN 0.040 nan 8.310 nan 0.000 0.472 318 V N 1.454 121.362 119.914 -0.010 0.000 3.528 318 V HA 0.330 4.450 4.120 0.000 0.000 0.294 318 V C -0.121 175.908 176.094 -0.109 0.000 1.404 318 V CA -0.198 62.077 62.300 -0.042 0.000 1.065 318 V CB 0.010 31.814 31.823 -0.032 0.000 0.904 318 V HN 0.677 nan 8.190 nan 0.000 0.435 319 L N 1.811 122.919 121.223 -0.191 0.000 2.499 319 L HA 0.212 4.552 4.340 0.000 0.000 0.281 319 L C 0.871 177.584 176.870 -0.262 0.000 1.234 319 L CA 1.244 55.861 54.840 -0.371 0.000 0.839 319 L CB -0.031 41.543 42.059 -0.808 0.000 1.104 319 L HN 0.457 nan 8.230 nan 0.000 0.500 320 T N -2.258 112.133 114.554 -0.272 0.000 2.942 320 T HA 0.583 4.933 4.350 0.000 0.000 0.289 320 T C 1.058 175.689 174.700 -0.116 0.000 1.044 320 T CA -0.198 61.818 62.100 -0.141 0.000 1.023 320 T CB 1.473 70.274 68.868 -0.111 0.000 1.123 320 T HN 0.594 nan 8.240 nan 0.000 0.512 321 K N 0.089 120.481 120.400 -0.015 0.000 2.113 321 K HA -0.057 4.263 4.320 0.000 0.000 0.208 321 K C 2.511 179.109 176.600 -0.004 0.000 1.047 321 K CA 2.674 58.988 56.287 0.045 0.000 0.928 321 K CB -2.022 30.498 32.500 0.034 0.000 0.716 321 K HN 0.993 nan 8.250 nan 0.000 0.446 322 E N 1.939 122.106 120.200 -0.054 0.000 2.077 322 E HA -0.229 4.121 4.350 0.000 0.000 0.193 322 E C 2.025 178.549 176.600 -0.127 0.000 0.989 322 E CA 1.412 57.768 56.400 -0.072 0.000 0.800 322 E CB -0.699 28.958 29.700 -0.071 0.000 0.746 322 E HN 0.756 nan 8.360 nan 0.000 0.452 323 D N -0.784 119.487 120.400 -0.215 0.000 2.117 323 D HA -0.114 4.527 4.640 0.000 0.000 0.197 323 D C 1.873 177.931 176.300 -0.404 0.000 0.987 323 D CA 1.312 55.107 54.000 -0.342 0.000 0.829 323 D CB -0.382 40.131 40.800 -0.479 0.000 0.961 323 D HN 0.665 nan 8.370 nan 0.000 0.460 324 Y N 0.949 121.109 120.300 -0.234 0.000 2.181 324 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 324 Y C 3.089 178.862 175.900 -0.212 0.000 1.146 324 Y CA 1.826 59.772 58.100 -0.256 0.000 1.164 324 Y CB -0.267 38.105 38.460 -0.146 0.000 0.982 324 Y HN -0.046 nan 8.280 nan 0.000 0.515 325 R N 0.238 120.740 120.500 0.003 0.000 2.083 325 R HA -0.162 4.178 4.340 0.000 0.000 0.237 325 R C 2.095 178.348 176.300 -0.078 0.000 1.137 325 R CA 2.186 58.275 56.100 -0.019 0.000 0.951 325 R CB -2.061 28.230 30.300 -0.015 0.000 0.851 325 R HN 0.367 nan 8.270 nan 0.000 0.434 326 T N 1.541 116.020 114.554 -0.126 0.000 2.720 326 T HA -0.091 4.259 4.350 0.000 0.000 0.268 326 T C 2.117 176.701 174.700 -0.193 0.000 1.037 326 T CA 1.479 63.494 62.100 -0.142 0.000 1.144 326 T CB -0.307 68.466 68.868 -0.158 0.000 0.864 326 T HN 0.348 nan 8.240 nan 0.000 0.444 327 L N 0.704 121.735 121.223 -0.319 0.000 2.083 327 L HA -0.035 4.305 4.340 0.000 0.000 0.209 327 L C 3.007 179.667 176.870 -0.350 0.000 1.083 327 L CA 1.266 55.787 54.840 -0.531 0.000 0.752 327 L CB -1.074 40.336 42.059 -1.082 0.000 0.899 327 L HN 0.376 nan 8.230 nan 0.000 0.433 328 G N -0.230 108.472 108.800 -0.162 0.000 2.459 328 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 328 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 328 G C 1.692 176.599 174.900 0.012 0.000 1.183 328 G CA 0.855 45.971 45.100 0.028 0.000 0.776 328 G HN 0.480 nan 8.290 nan 0.000 0.552 329 A N -0.145 122.659 122.820 -0.026 0.000 2.066 329 A HA 0.216 4.536 4.320 0.000 0.000 0.218 329 A C 2.141 179.707 177.584 -0.029 0.000 1.157 329 A CA 1.201 53.229 52.037 -0.015 0.000 0.670 329 A CB -0.201 18.788 19.000 -0.019 0.000 0.804 329 A HN 0.305 nan 8.150 nan 0.000 0.453 330 M N 0.723 120.281 119.600 -0.070 0.000 2.682 330 M HA 0.010 4.490 4.480 0.000 0.000 0.235 330 M C 0.855 177.086 176.300 -0.115 0.000 1.114 330 M CA 1.316 56.569 55.300 -0.079 0.000 1.053 330 M CB -1.031 31.504 32.600 -0.108 0.000 1.599 330 M HN 0.565 nan 8.290 nan 0.000 0.520 331 T N -3.833 110.656 114.554 -0.108 0.000 3.460 331 T HA 0.204 4.554 4.350 0.000 0.000 0.304 331 T C 0.139 174.844 174.700 0.008 0.000 0.991 331 T CA -0.506 61.436 62.100 -0.263 0.000 0.975 331 T CB 0.261 68.894 68.868 -0.391 0.000 1.196 331 T HN 0.329 nan 8.240 nan 0.000 0.490 332 E N 1.068 121.314 120.200 0.076 0.000 2.493 332 E HA 0.339 4.689 4.350 0.000 0.000 0.255 332 E C 1.297 178.019 176.600 0.205 0.000 0.999 332 E CA 1.379 57.854 56.400 0.125 0.000 0.934 332 E CB -0.401 29.352 29.700 0.087 0.000 0.940 332 E HN 0.692 nan 8.360 nan 0.000 0.473 333 G N 3.657 112.581 108.800 0.207 0.000 2.231 333 G HA2 -0.265 3.695 3.960 0.000 0.000 0.206 333 G HA3 -0.265 3.695 3.960 0.000 0.000 0.206 333 G C -0.357 174.671 174.900 0.214 0.000 0.996 333 G CA -0.059 45.156 45.100 0.191 0.000 0.645 333 G HN 0.525 nan 8.290 nan 0.000 0.498 334 Y N 2.243 122.572 120.300 0.049 0.000 2.357 334 Y HA 0.518 5.068 4.550 -0.000 0.000 0.340 334 Y C 1.274 177.181 175.900 0.011 0.000 1.260 334 Y CA -0.063 58.057 58.100 0.034 0.000 1.425 334 Y CB 1.152 39.639 38.460 0.045 0.000 1.326 334 Y HN 0.427 nan 8.280 nan 0.000 0.580 335 S N -0.396 115.357 115.700 0.088 0.000 2.681 335 S HA 0.505 4.975 4.470 0.000 0.000 0.299 335 S C 1.193 175.803 174.600 0.017 0.000 1.113 335 S CA -0.395 57.825 58.200 0.032 0.000 1.013 335 S CB 1.442 64.636 63.200 -0.009 0.000 1.076 335 S HN 0.880 nan 8.310 nan 0.000 0.534 336 G N 1.428 110.218 108.800 -0.016 0.000 2.505 336 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 336 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 336 G C 1.453 176.311 174.900 -0.070 0.000 1.145 336 G CA 1.245 46.312 45.100 -0.054 0.000 0.761 336 G HN 0.693 nan 8.290 nan 0.000 0.571 337 S N 0.746 116.414 115.700 -0.054 0.000 2.354 337 S HA -0.132 4.338 4.470 0.000 0.000 0.219 337 S C 2.157 176.730 174.600 -0.045 0.000 1.035 337 S CA 1.612 59.778 58.200 -0.057 0.000 1.037 337 S CB -0.402 62.771 63.200 -0.046 0.000 0.956 337 S HN 0.476 nan 8.310 nan 0.000 0.428 338 D N 1.464 121.847 120.400 -0.027 0.000 2.133 338 D HA -0.142 4.498 4.640 0.000 0.000 0.192 338 D C 1.812 178.166 176.300 0.089 0.000 1.001 338 D CA 1.091 55.095 54.000 0.006 0.000 0.844 338 D CB -0.630 40.117 40.800 -0.087 0.000 0.944 338 D HN 0.385 nan 8.370 nan 0.000 0.447 339 I N 1.023 121.622 120.570 0.048 0.000 2.264 339 I HA -0.295 3.875 4.170 0.000 0.000 0.248 339 I C 2.457 178.443 176.117 -0.218 0.000 1.111 339 I CA 1.111 62.297 61.300 -0.190 0.000 1.382 339 I CB -0.283 37.446 38.000 -0.453 0.000 1.060 339 I HN -0.038 nan 8.210 nan 0.000 0.418 340 A N 0.535 123.270 122.820 -0.141 0.000 1.902 340 A HA -0.143 4.177 4.320 0.000 0.000 0.217 340 A C 2.383 179.932 177.584 -0.058 0.000 1.181 340 A CA 1.856 53.829 52.037 -0.107 0.000 0.623 340 A CB -0.853 18.089 19.000 -0.097 0.000 0.818 340 A HN 0.274 nan 8.150 nan 0.000 0.443 341 V N -0.522 119.373 119.914 -0.031 0.000 2.270 341 V HA -0.225 3.895 4.120 0.000 0.000 0.245 341 V C 2.481 178.583 176.094 0.014 0.000 1.043 341 V CA 1.826 64.121 62.300 -0.009 0.000 1.014 341 V CB -1.290 30.534 31.823 0.001 0.000 0.645 341 V HN 0.320 nan 8.190 nan 0.000 0.447 342 V N 0.363 120.312 119.914 0.059 0.000 2.231 342 V HA -0.285 3.836 4.120 0.000 0.000 0.250 342 V C 2.493 178.630 176.094 0.072 0.000 1.058 342 V CA 2.455 64.824 62.300 0.115 0.000 1.022 342 V CB -0.633 31.320 31.823 0.217 0.000 0.640 342 V HN 0.444 nan 8.190 nan 0.000 0.445 343 V N 0.031 119.984 119.914 0.065 0.000 2.515 343 V HA -0.219 3.901 4.120 0.000 0.000 0.250 343 V C 2.855 178.925 176.094 -0.039 0.000 1.058 343 V CA 2.321 64.668 62.300 0.078 0.000 1.064 343 V CB -1.369 30.548 31.823 0.156 0.000 0.675 343 V HN 0.710 nan 8.190 nan 0.000 0.461 344 K N 0.336 120.714 120.400 -0.036 0.000 2.057 344 K HA -0.285 4.035 4.320 0.000 0.000 0.207 344 K C 1.892 178.445 176.600 -0.079 0.000 1.049 344 K CA 1.991 58.248 56.287 -0.050 0.000 0.931 344 K CB -1.023 31.454 32.500 -0.039 0.000 0.714 344 K HN 0.555 nan 8.250 nan 0.000 0.440 345 D N 0.085 120.440 120.400 -0.075 0.000 2.097 345 D HA -0.034 4.606 4.640 0.000 0.000 0.195 345 D C 2.120 178.324 176.300 -0.160 0.000 0.989 345 D CA 1.769 55.717 54.000 -0.087 0.000 0.827 345 D CB -0.241 40.530 40.800 -0.049 0.000 0.966 345 D HN 0.420 nan 8.370 nan 0.000 0.456 346 A N 0.381 123.037 122.820 -0.273 0.000 1.877 346 A HA -0.107 4.213 4.320 0.000 0.000 0.216 346 A C 2.519 179.832 177.584 -0.453 0.000 1.186 346 A CA 1.292 53.013 52.037 -0.527 0.000 0.620 346 A CB -0.960 17.292 19.000 -1.248 0.000 0.822 346 A HN 0.380 nan 8.150 nan 0.000 0.443 347 L N -1.831 119.188 121.223 -0.340 0.000 2.349 347 L HA -0.144 4.196 4.340 0.000 0.000 0.220 347 L C 2.413 179.213 176.870 -0.116 0.000 1.130 347 L CA 0.996 55.736 54.840 -0.168 0.000 0.791 347 L CB -0.356 41.658 42.059 -0.074 0.000 0.918 347 L HN 0.337 nan 8.230 nan 0.000 0.444 348 M N -1.302 118.222 119.600 -0.127 0.000 2.502 348 M HA -0.012 4.468 4.480 0.000 0.000 0.243 348 M C 1.929 178.172 176.300 -0.095 0.000 1.130 348 M CA 0.769 56.011 55.300 -0.096 0.000 1.055 348 M CB -0.140 32.409 32.600 -0.085 0.000 1.457 348 M HN 0.033 nan 8.290 nan 0.000 0.488 349 Q N 1.034 120.767 119.800 -0.111 0.000 1.985 349 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 349 Q C -0.684 175.274 176.000 -0.072 0.000 0.996 349 Q CA 2.317 58.066 55.803 -0.090 0.000 0.851 349 Q CB -2.093 26.588 28.738 -0.095 0.000 0.921 349 Q HN 0.287 nan 8.270 nan 0.000 0.418 350 P HA -0.185 nan 4.420 nan 0.000 0.217 350 P C 1.499 178.760 177.300 -0.065 0.000 1.151 350 P CA 1.500 64.569 63.100 -0.051 0.000 0.849 350 P CB -0.235 31.446 31.700 -0.032 0.000 0.787 351 I N -0.450 120.074 120.570 -0.078 0.000 2.193 351 I HA -0.222 3.948 4.170 0.000 0.000 0.240 351 I C 3.182 179.233 176.117 -0.110 0.000 1.084 351 I CA 1.840 63.077 61.300 -0.105 0.000 1.365 351 I CB -1.254 36.679 38.000 -0.113 0.000 1.064 351 I HN -0.142 nan 8.210 nan 0.000 0.410 352 R N 1.544 121.991 120.500 -0.089 0.000 2.117 352 R HA -0.218 4.122 4.340 0.000 0.000 0.243 352 R C 2.453 178.714 176.300 -0.064 0.000 1.143 352 R CA 2.309 58.366 56.100 -0.072 0.000 0.968 352 R CB -1.913 28.352 30.300 -0.059 0.000 0.863 352 R HN 0.538 nan 8.270 nan 0.000 0.444 353 K N 0.800 121.157 120.400 -0.070 0.000 2.057 353 K HA 0.093 4.413 4.320 0.000 0.000 0.207 353 K C 2.261 178.809 176.600 -0.086 0.000 1.049 353 K CA 1.607 57.848 56.287 -0.077 0.000 0.931 353 K CB -0.618 31.834 32.500 -0.082 0.000 0.714 353 K HN 0.596 nan 8.250 nan 0.000 0.440 354 I N 0.963 121.488 120.570 -0.075 0.000 2.439 354 I HA -0.253 3.917 4.170 0.000 0.000 0.251 354 I C 2.846 178.988 176.117 0.040 0.000 1.139 354 I CA 1.038 62.329 61.300 -0.015 0.000 1.438 354 I CB -0.110 37.887 38.000 -0.005 0.000 1.085 354 I HN 0.435 nan 8.210 nan 0.000 0.427 355 Q N 0.321 120.078 119.800 -0.070 0.000 2.124 355 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 355 Q C 1.834 177.929 176.000 0.158 0.000 0.977 355 Q CA 1.849 57.639 55.803 -0.022 0.000 0.850 355 Q CB -0.107 28.594 28.738 -0.062 0.000 0.901 355 Q HN 0.560 nan 8.270 nan 0.000 0.429 356 S N -1.115 114.629 115.700 0.072 0.000 2.575 356 S HA 0.505 4.975 4.470 0.000 0.000 0.237 356 S C 0.279 174.895 174.600 0.026 0.000 0.975 356 S CA -0.463 57.773 58.200 0.061 0.000 0.960 356 S CB 0.674 63.882 63.200 0.013 0.000 0.822 356 S HN 0.249 nan 8.310 nan 0.000 0.472 357 A N 1.549 124.391 122.820 0.037 0.000 2.322 357 A HA 0.623 4.943 4.320 0.000 0.000 0.269 357 A C 1.235 178.848 177.584 0.048 0.000 1.094 357 A CA 0.013 52.001 52.037 -0.081 0.000 0.807 357 A CB 0.607 19.354 19.000 -0.422 0.000 1.047 357 A HN 0.511 nan 8.150 nan 0.000 0.487 358 T N -1.657 112.851 114.554 -0.077 0.000 2.999 358 T HA 0.252 4.602 4.350 0.000 0.000 0.247 358 T C 0.385 175.095 174.700 0.017 0.000 1.012 358 T CA 0.413 62.448 62.100 -0.108 0.000 1.048 358 T CB -0.115 68.508 68.868 -0.408 0.000 1.020 358 T HN 0.659 nan 8.240 nan 0.000 0.478 359 H N -0.022 119.121 119.070 0.123 0.000 2.572 359 H HA 0.712 5.268 4.556 -0.000 0.000 0.359 359 H C -1.444 173.969 175.328 0.142 0.000 1.134 359 H CA -1.829 54.321 56.048 0.169 0.000 1.187 359 H CB 1.175 30.980 29.762 0.072 0.000 1.597 359 H HN 0.143 nan 8.280 nan 0.000 0.524 360 F N 0.256 120.300 119.950 0.157 0.000 2.618 360 F HA 0.624 5.151 4.527 -0.000 0.000 0.332 360 F C 0.546 176.387 175.800 0.069 0.000 1.061 360 F CA -0.735 57.323 58.000 0.097 0.000 0.974 360 F CB 1.169 40.218 39.000 0.082 0.000 1.310 360 F HN 0.550 nan 8.300 nan 0.000 0.491 361 K N -0.293 120.248 120.400 0.234 0.000 2.385 361 K HA 0.592 4.912 4.320 0.000 0.000 0.248 361 K C -1.653 175.022 176.600 0.124 0.000 0.955 361 K CA -0.884 55.483 56.287 0.133 0.000 0.816 361 K CB 1.335 33.881 32.500 0.077 0.000 1.250 361 K HN 0.642 nan 8.250 nan 0.000 0.434 362 D N 1.629 122.079 120.400 0.082 0.000 2.500 362 D HA 0.239 4.879 4.640 0.000 0.000 0.219 362 D C -0.188 176.142 176.300 0.049 0.000 1.137 362 D CA -0.325 53.714 54.000 0.066 0.000 0.946 362 D CB 0.469 41.297 40.800 0.047 0.000 1.022 362 D HN 0.189 nan 8.370 nan 0.000 0.518 363 V N 2.847 122.793 119.914 0.053 0.000 3.273 363 V HA 0.092 4.212 4.120 0.000 0.000 0.379 363 V C 0.712 176.826 176.094 0.032 0.000 1.256 363 V CA -0.088 62.235 62.300 0.039 0.000 1.455 363 V CB -1.380 30.466 31.823 0.038 0.000 1.247 363 V HN 0.555 nan 8.190 nan 0.000 0.469 364 S N -0.320 115.398 115.700 0.030 0.000 2.509 364 S HA 0.832 5.302 4.470 0.000 0.000 0.297 364 S C 0.092 174.703 174.600 0.018 0.000 1.118 364 S CA 0.122 58.336 58.200 0.024 0.000 1.074 364 S CB 1.745 64.960 63.200 0.024 0.000 1.038 364 S HN 0.536 nan 8.310 nan 0.000 0.498 365 T N 0.120 114.683 114.554 0.015 0.000 2.893 365 T HA 0.714 5.064 4.350 0.000 0.000 0.279 365 T C 1.175 175.881 174.700 0.010 0.000 0.991 365 T CA -0.201 61.906 62.100 0.012 0.000 0.950 365 T CB -0.285 68.589 68.868 0.011 0.000 1.223 365 T HN 0.934 nan 8.240 nan 0.000 0.585 366 E N -0.657 119.548 120.200 0.008 0.000 2.478 366 E HA 0.244 4.594 4.350 0.000 0.000 0.198 366 E C 1.375 177.979 176.600 0.007 0.000 1.046 366 E CA 1.325 57.729 56.400 0.007 0.000 0.870 366 E CB -1.420 28.284 29.700 0.006 0.000 0.818 366 E HN 0.883 nan 8.360 nan 0.000 0.527 367 D N 0.641 121.045 120.400 0.008 0.000 2.336 367 D HA 0.189 4.829 4.640 0.000 0.000 0.228 367 D C -0.019 176.286 176.300 0.009 0.000 1.120 367 D CA 0.025 54.029 54.000 0.008 0.000 0.839 367 D CB -0.015 40.789 40.800 0.007 0.000 0.932 367 D HN 0.360 nan 8.370 nan 0.000 0.509 368 D N -1.465 118.941 120.400 0.010 0.000 2.646 368 D HA 0.476 5.116 4.640 0.000 0.000 0.245 368 D C 1.334 177.639 176.300 0.009 0.000 1.099 368 D CA 0.077 54.083 54.000 0.011 0.000 0.849 368 D CB 1.869 42.677 40.800 0.014 0.000 1.448 368 D HN 0.257 nan 8.370 nan 0.000 0.489 369 E N 1.140 121.345 120.200 0.009 0.000 2.072 369 E HA 0.105 4.455 4.350 0.000 0.000 0.190 369 E C 1.044 177.648 176.600 0.007 0.000 0.982 369 E CA 1.535 57.939 56.400 0.007 0.000 0.803 369 E CB -0.490 29.214 29.700 0.007 0.000 0.755 369 E HN 0.699 nan 8.360 nan 0.000 0.453 370 T N -1.257 113.302 114.554 0.009 0.000 2.912 370 T HA 0.649 4.999 4.350 0.000 0.000 0.288 370 T C 0.444 175.151 174.700 0.012 0.000 1.030 370 T CA -0.052 62.053 62.100 0.008 0.000 1.020 370 T CB 0.867 69.739 68.868 0.007 0.000 1.056 370 T HN 0.726 nan 8.240 nan 0.000 0.480 371 R N 1.209 121.715 120.500 0.010 0.000 2.513 371 R HA 0.538 4.878 4.340 0.000 0.000 0.333 371 R C 0.511 176.826 176.300 0.025 0.000 0.925 371 R CA 0.456 56.566 56.100 0.016 0.000 1.072 371 R CB -2.016 28.291 30.300 0.011 0.000 0.914 371 R HN 1.307 nan 8.270 nan 0.000 0.408 372 K N 1.976 122.395 120.400 0.033 0.000 2.220 372 K HA 0.663 4.983 4.320 0.000 0.000 0.283 372 K C 0.342 176.983 176.600 0.069 0.000 1.098 372 K CA 0.412 56.726 56.287 0.045 0.000 0.928 372 K CB -0.063 32.461 32.500 0.040 0.000 1.214 372 K HN 1.590 nan 8.250 nan 0.000 0.442 373 L N 0.832 122.108 121.223 0.089 0.000 2.360 373 L HA 0.972 5.312 4.340 0.000 0.000 0.271 373 L C 0.539 177.567 176.870 0.265 0.000 1.057 373 L CA -0.642 54.293 54.840 0.159 0.000 0.803 373 L CB 1.206 43.335 42.059 0.117 0.000 1.207 373 L HN 0.733 nan 8.230 nan 0.000 0.445 374 T N 2.199 116.949 114.554 0.328 0.000 2.916 374 T HA 0.627 4.977 4.350 0.000 0.000 0.305 374 T C -2.982 171.736 174.700 0.029 0.000 1.119 374 T CA -0.891 61.354 62.100 0.240 0.000 1.008 374 T CB 2.141 71.064 68.868 0.093 0.000 1.129 374 T HN 0.792 nan 8.240 nan 0.000 0.480 375 P HA 0.408 nan 4.420 nan 0.000 0.269 375 P C -0.290 176.820 177.300 -0.317 0.000 1.209 375 P CA -0.089 62.520 63.100 -0.818 0.000 0.776 375 P CB 0.528 31.794 31.700 -0.724 0.000 0.876 376 S N -0.508 115.049 115.700 -0.238 0.000 2.814 376 S HA 0.364 4.834 4.470 0.000 0.000 0.193 376 S C 0.649 175.242 174.600 -0.011 0.000 0.786 376 S CA -0.001 58.148 58.200 -0.085 0.000 0.913 376 S CB -1.222 61.959 63.200 -0.032 0.000 1.543 376 S HN 0.602 nan 8.310 nan 0.000 0.552 377 S N 1.686 117.371 115.700 -0.026 0.000 2.973 377 S HA 0.553 5.023 4.470 0.000 0.000 0.357 377 S C -0.219 174.454 174.600 0.123 0.000 1.159 377 S CA 0.406 58.654 58.200 0.081 0.000 1.423 377 S CB -0.959 62.158 63.200 -0.138 0.000 1.115 377 S HN 1.511 nan 8.310 nan 0.000 0.563 378 P HA 0.502 nan 4.420 nan 0.000 0.535 378 P C 0.846 178.187 177.300 0.069 0.000 0.877 378 P CA 0.663 63.831 63.100 0.113 0.000 2.508 378 P CB -0.733 30.997 31.700 0.050 0.000 1.143 379 G N -0.343 108.483 108.800 0.044 0.000 2.343 379 G HA2 -0.122 3.838 3.960 0.000 0.000 0.264 379 G HA3 -0.122 3.838 3.960 0.000 0.000 0.264 379 G C 0.614 175.511 174.900 -0.005 0.000 0.989 379 G CA 1.247 46.333 45.100 -0.024 0.000 0.627 379 G HN 1.447 nan 8.290 nan 0.000 0.549 380 D N 0.810 121.217 120.400 0.012 0.000 2.661 380 D HA 0.467 5.107 4.640 0.000 0.000 0.283 380 D C 0.977 177.281 176.300 0.006 0.000 1.470 380 D CA 1.829 55.834 54.000 0.009 0.000 1.126 380 D CB -1.842 38.965 40.800 0.011 0.000 1.145 380 D HN 2.343 nan 8.370 nan 0.000 0.572 381 D N 0.705 121.106 120.400 0.002 0.000 4.028 381 D HA 0.470 5.110 4.640 0.000 0.000 0.233 381 D C 1.515 177.817 176.300 0.004 0.000 1.080 381 D CA 1.343 55.344 54.000 0.002 0.000 1.181 381 D CB -1.497 39.305 40.800 0.004 0.000 0.815 381 D HN 2.501 nan 8.370 nan 0.000 0.401 382 G N -0.616 108.183 108.800 -0.002 0.000 2.725 382 G HA2 0.550 4.510 3.960 0.000 0.000 0.220 382 G HA3 0.550 4.510 3.960 0.000 0.000 0.220 382 G C 0.351 175.247 174.900 -0.006 0.000 1.357 382 G CA 1.446 46.546 45.100 0.000 0.000 0.866 382 G HN 3.226 nan 8.290 nan 0.000 0.548 383 A N -3.106 119.716 122.820 0.004 0.000 2.554 383 A HA 0.747 5.067 4.320 0.000 0.000 0.353 383 A C -0.040 177.541 177.584 -0.006 0.000 0.824 383 A CA 1.022 53.061 52.037 0.003 0.000 0.517 383 A CB -0.903 18.055 19.000 -0.071 0.000 1.723 383 A HN 3.156 nan 8.150 nan 0.000 0.491 384 I N -1.846 118.736 120.570 0.021 0.000 2.741 384 I HA 0.926 5.096 4.170 0.000 0.000 0.288 384 I C -0.229 175.977 176.117 0.149 0.000 1.482 384 I CA 0.738 62.061 61.300 0.039 0.000 1.050 384 I CB 0.600 38.641 38.000 0.068 0.000 1.388 384 I HN 2.331 nan 8.210 nan 0.000 0.428 385 E N 3.440 123.717 120.200 0.128 0.000 1.791 385 E HA 0.835 5.185 4.350 0.000 0.000 0.263 385 E C -0.159 176.557 176.600 0.194 0.000 1.213 385 E CA 0.330 56.920 56.400 0.317 0.000 0.991 385 E CB 0.451 30.284 29.700 0.221 0.000 1.068 385 E HN 2.660 nan 8.360 nan 0.000 0.417 386 M N 0.485 120.220 119.600 0.225 0.000 2.271 386 M HA 0.815 5.295 4.480 0.000 0.000 0.285 386 M C 0.208 176.573 176.300 0.108 0.000 1.059 386 M CA -0.254 55.093 55.300 0.078 0.000 0.940 386 M CB 0.751 33.328 32.600 -0.039 0.000 1.636 386 M HN 1.083 nan 8.290 nan 0.000 0.460 387 S N 1.749 117.466 115.700 0.029 0.000 2.632 387 S HA 0.666 5.136 4.470 0.000 0.000 0.271 387 S C 0.912 175.473 174.600 -0.065 0.000 1.260 387 S CA -0.198 58.055 58.200 0.089 0.000 1.010 387 S CB 0.129 63.301 63.200 -0.048 0.000 0.965 387 S HN 1.975 nan 8.310 nan 0.000 0.534 388 W N 0.992 122.320 121.300 0.046 0.000 2.389 388 W HA -0.143 4.517 4.660 0.000 0.000 0.267 388 W C 1.222 177.698 176.519 -0.072 0.000 1.219 388 W CA 1.628 58.937 57.345 -0.060 0.000 1.189 388 W CB -1.787 27.741 29.460 0.113 0.000 1.129 388 W HN 0.765 nan 8.180 nan 0.000 0.581 389 T N 2.348 116.413 114.554 -0.815 0.000 2.737 389 T HA -0.267 4.083 4.350 0.000 0.000 0.269 389 T C 1.234 175.726 174.700 -0.346 0.000 1.040 389 T CA 2.224 63.818 62.100 -0.844 0.000 1.142 389 T CB -0.732 67.721 68.868 -0.692 0.000 0.861 389 T HN 0.348 nan 8.240 nan 0.000 0.456 390 D N 0.087 120.340 120.400 -0.244 0.000 2.615 390 D HA 0.436 5.076 4.640 0.000 0.000 0.236 390 D C 0.152 176.371 176.300 -0.136 0.000 1.233 390 D CA -0.062 53.842 54.000 -0.159 0.000 0.829 390 D CB -0.470 40.245 40.800 -0.141 0.000 1.024 390 D HN 0.568 nan 8.370 nan 0.000 0.490 391 I N 0.171 120.675 120.570 -0.109 0.000 2.441 391 I HA 0.473 4.643 4.170 0.000 0.000 0.295 391 I C 0.109 176.217 176.117 -0.015 0.000 0.994 391 I CA -1.109 60.128 61.300 -0.105 0.000 1.144 391 I CB 1.563 39.450 38.000 -0.188 0.000 1.314 391 I HN -0.262 nan 8.210 nan 0.000 0.445 392 E N 3.292 123.483 120.200 -0.014 0.000 2.349 392 E HA 0.710 5.060 4.350 0.000 0.000 0.262 392 E C 1.440 178.056 176.600 0.025 0.000 1.088 392 E CA 0.698 57.105 56.400 0.011 0.000 0.899 392 E CB 1.798 31.499 29.700 0.002 0.000 1.044 392 E HN 0.903 nan 8.360 nan 0.000 0.420 393 A N 2.745 125.586 122.820 0.035 0.000 1.892 393 A HA -0.266 4.054 4.320 0.000 0.000 0.218 393 A C 1.783 179.383 177.584 0.027 0.000 1.188 393 A CA 2.462 54.520 52.037 0.035 0.000 0.631 393 A CB -1.507 17.511 19.000 0.030 0.000 0.822 393 A HN 0.795 nan 8.150 nan 0.000 0.447 394 D N -0.685 119.727 120.400 0.020 0.000 2.370 394 D HA 0.237 4.877 4.640 0.000 0.000 0.256 394 D C 1.195 177.505 176.300 0.018 0.000 1.197 394 D CA 1.001 55.012 54.000 0.017 0.000 0.922 394 D CB -0.479 40.328 40.800 0.013 0.000 0.911 394 D HN 0.796 nan 8.370 nan 0.000 0.517 395 E N -2.078 118.136 120.200 0.022 0.000 2.550 395 E HA 0.302 4.652 4.350 0.000 0.000 0.206 395 E C 1.424 178.051 176.600 0.045 0.000 0.845 395 E CA 0.121 56.535 56.400 0.023 0.000 1.461 395 E CB 0.801 30.501 29.700 0.001 0.000 1.452 395 E HN 0.533 nan 8.360 nan 0.000 0.780 396 L N 2.095 123.351 121.223 0.055 0.000 2.453 396 L HA 0.643 4.983 4.340 0.000 0.000 0.272 396 L C 0.396 177.317 176.870 0.085 0.000 1.182 396 L CA 0.528 55.427 54.840 0.097 0.000 0.858 396 L CB -1.101 41.019 42.059 0.101 0.000 1.120 396 L HN 0.138 nan 8.230 nan 0.000 0.474 397 K N 3.155 123.619 120.400 0.107 0.000 2.478 397 K HA 0.501 4.821 4.320 0.000 0.000 0.236 397 K C 0.155 176.795 176.600 0.067 0.000 1.021 397 K CA -0.095 56.236 56.287 0.073 0.000 1.010 397 K CB 0.519 33.061 32.500 0.070 0.000 1.331 397 K HN 1.070 nan 8.250 nan 0.000 0.470 398 E N 5.004 125.232 120.200 0.047 0.000 2.603 398 E HA 0.005 4.355 4.350 0.000 0.000 0.242 398 E C -1.544 175.067 176.600 0.018 0.000 1.083 398 E CA -1.266 55.150 56.400 0.028 0.000 0.950 398 E CB 0.193 29.901 29.700 0.014 0.000 0.952 398 E HN 0.491 nan 8.360 nan 0.000 0.498 399 P HA -0.109 nan 4.420 nan 0.000 0.269 399 P C -0.552 176.750 177.300 0.004 0.000 1.200 399 P CA 0.260 63.360 63.100 -0.001 0.000 0.779 399 P CB 0.522 32.209 31.700 -0.022 0.000 0.841 400 D N 0.755 121.160 120.400 0.007 0.000 2.344 400 D HA 0.137 4.777 4.640 0.000 0.000 0.244 400 D C 0.371 176.689 176.300 0.029 0.000 1.134 400 D CA -0.116 53.894 54.000 0.017 0.000 0.930 400 D CB 0.643 41.450 40.800 0.012 0.000 1.175 400 D HN 0.295 nan 8.370 nan 0.000 0.437 401 L N 2.136 123.391 121.223 0.055 0.000 2.358 401 L HA 0.099 4.439 4.340 0.000 0.000 0.274 401 L C 0.178 177.123 176.870 0.125 0.000 1.136 401 L CA -0.144 54.763 54.840 0.113 0.000 0.970 401 L CB -0.234 41.928 42.059 0.173 0.000 1.314 401 L HN 0.279 nan 8.230 nan 0.000 0.427 402 T N 1.197 115.809 114.554 0.096 0.000 2.726 402 T HA 0.097 4.447 4.350 0.000 0.000 0.294 402 T C 1.645 176.395 174.700 0.085 0.000 1.013 402 T CA 0.113 62.245 62.100 0.054 0.000 0.996 402 T CB 1.240 70.126 68.868 0.030 0.000 1.016 402 T HN 0.371 nan 8.240 nan 0.000 0.529 403 I N -0.312 120.239 120.570 -0.031 0.000 3.111 403 I HA 0.231 4.401 4.170 0.000 0.000 0.272 403 I C 2.547 178.682 176.117 0.030 0.000 1.268 403 I CA 1.455 62.700 61.300 -0.093 0.000 1.467 403 I CB -2.392 35.497 38.000 -0.185 0.000 1.087 403 I HN 0.851 nan 8.210 nan 0.000 0.467 404 K N 0.311 120.737 120.400 0.043 0.000 2.057 404 K HA -0.209 4.111 4.320 0.000 0.000 0.206 404 K C 1.859 178.500 176.600 0.069 0.000 1.050 404 K CA 1.628 57.938 56.287 0.037 0.000 0.935 404 K CB -1.167 31.341 32.500 0.013 0.000 0.715 404 K HN 0.712 nan 8.250 nan 0.000 0.439 405 D N -0.126 120.333 120.400 0.099 0.000 2.123 405 D HA -0.100 4.540 4.640 0.000 0.000 0.196 405 D C 1.698 178.002 176.300 0.006 0.000 0.992 405 D CA 1.233 55.251 54.000 0.030 0.000 0.833 405 D CB -0.344 40.450 40.800 -0.012 0.000 0.954 405 D HN 0.478 nan 8.370 nan 0.000 0.455 406 F N 0.491 120.430 119.950 -0.018 0.000 2.259 406 F HA 0.040 4.567 4.527 0.000 0.000 0.298 406 F C 2.390 178.185 175.800 -0.009 0.000 1.088 406 F CA 0.383 58.388 58.000 0.007 0.000 1.358 406 F CB -0.464 38.515 39.000 -0.034 0.000 1.040 406 F HN -0.085 nan 8.300 nan 0.000 0.505 407 L N 0.202 121.511 121.223 0.143 0.000 2.056 407 L HA -0.184 4.156 4.340 0.000 0.000 0.207 407 L C 2.843 179.742 176.870 0.049 0.000 1.078 407 L CA 1.584 56.459 54.840 0.058 0.000 0.749 407 L CB -1.185 40.884 42.059 0.017 0.000 0.901 407 L HN 0.129 nan 8.230 nan 0.000 0.433 408 K N 0.569 120.992 120.400 0.038 0.000 2.063 408 K HA -0.145 4.175 4.320 0.000 0.000 0.208 408 K C 2.197 178.814 176.600 0.029 0.000 1.048 408 K CA 1.681 57.981 56.287 0.021 0.000 0.928 408 K CB -1.318 31.183 32.500 0.002 0.000 0.713 408 K HN 0.441 nan 8.250 nan 0.000 0.442 409 A N 1.280 124.118 122.820 0.030 0.000 1.835 409 A HA -0.045 4.275 4.320 0.000 0.000 0.215 409 A C 2.404 180.046 177.584 0.096 0.000 1.199 409 A CA 1.725 53.789 52.037 0.044 0.000 0.615 409 A CB -0.463 18.554 19.000 0.029 0.000 0.838 409 A HN 0.516 nan 8.150 nan 0.000 0.444 410 I N -0.456 120.186 120.570 0.121 0.000 2.185 410 I HA -0.351 3.819 4.170 0.000 0.000 0.246 410 I C 2.621 178.818 176.117 0.134 0.000 1.088 410 I CA 2.019 63.398 61.300 0.132 0.000 1.347 410 I CB -0.499 37.531 38.000 0.051 0.000 1.041 410 I HN 0.393 nan 8.210 nan 0.000 0.415 411 K N 1.099 121.550 120.400 0.086 0.000 2.002 411 K HA -0.202 4.118 4.320 0.000 0.000 0.209 411 K C 2.450 179.098 176.600 0.079 0.000 1.048 411 K CA 1.927 58.258 56.287 0.073 0.000 0.930 411 K CB -0.315 32.212 32.500 0.045 0.000 0.714 411 K HN 0.383 nan 8.250 nan 0.000 0.438 412 S N 0.612 116.352 115.700 0.066 0.000 2.402 412 S HA -0.112 4.358 4.470 0.000 0.000 0.233 412 S C 1.327 175.968 174.600 0.068 0.000 1.030 412 S CA 1.877 60.110 58.200 0.054 0.000 1.003 412 S CB -0.474 62.749 63.200 0.038 0.000 0.813 412 S HN 0.379 nan 8.310 nan 0.000 0.477 413 T N 0.281 114.903 114.554 0.113 0.000 2.852 413 T HA 0.739 5.089 4.350 0.000 0.000 0.281 413 T C 0.220 174.994 174.700 0.123 0.000 0.993 413 T CA 0.136 62.311 62.100 0.124 0.000 0.933 413 T CB 1.197 70.189 68.868 0.208 0.000 1.187 413 T HN 0.848 nan 8.240 nan 0.000 0.559 414 R N -0.120 120.388 120.500 0.014 0.000 2.634 414 R HA 0.666 5.006 4.340 0.000 0.000 0.263 414 R C -3.374 172.720 176.300 -0.342 0.000 1.060 414 R CA -1.578 54.480 56.100 -0.071 0.000 0.898 414 R CB -0.990 29.295 30.300 -0.026 0.000 1.253 414 R HN 0.601 nan 8.270 nan 0.000 0.461 415 P HA 0.175 nan 4.420 nan 0.000 0.270 415 P C 0.711 177.869 177.300 -0.237 0.000 1.223 415 P CA 0.676 63.479 63.100 -0.495 0.000 0.785 415 P CB 1.025 32.563 31.700 -0.271 0.000 0.923 416 T N -3.024 111.417 114.554 -0.188 0.000 3.044 416 T HA 0.210 4.560 4.350 0.000 0.000 0.250 416 T C 0.467 175.143 174.700 -0.040 0.000 1.081 416 T CA -0.007 62.036 62.100 -0.095 0.000 1.040 416 T CB -0.417 68.403 68.868 -0.080 0.000 0.962 416 T HN 0.266 nan 8.240 nan 0.000 0.506 417 V N 1.042 120.938 119.914 -0.030 0.000 2.656 417 V HA 0.814 4.934 4.120 0.000 0.000 0.307 417 V C -1.071 175.037 176.094 0.024 0.000 1.051 417 V CA -1.502 60.810 62.300 0.019 0.000 0.893 417 V CB 1.359 33.210 31.823 0.047 0.000 0.999 417 V HN 0.500 nan 8.190 nan 0.000 0.426 418 N N 2.133 120.857 118.700 0.040 0.000 2.525 418 N HA 0.720 5.460 4.740 0.000 0.000 0.288 418 N C 1.016 176.553 175.510 0.046 0.000 1.242 418 N CA -0.254 52.819 53.050 0.039 0.000 0.905 418 N CB 1.027 39.534 38.487 0.033 0.000 1.258 418 N HN 0.720 nan 8.380 nan 0.000 0.551 419 E N -0.183 120.040 120.200 0.038 0.000 2.058 419 E HA -0.278 4.072 4.350 0.000 0.000 0.194 419 E C 1.330 177.938 176.600 0.015 0.000 0.997 419 E CA 1.955 58.373 56.400 0.031 0.000 0.801 419 E CB -1.262 28.452 29.700 0.024 0.000 0.746 419 E HN 0.806 nan 8.360 nan 0.000 0.450 420 D N 1.043 121.452 120.400 0.015 0.000 2.156 420 D HA -0.188 4.452 4.640 0.000 0.000 0.190 420 D C 1.316 177.612 176.300 -0.007 0.000 0.998 420 D CA 1.790 55.791 54.000 0.001 0.000 0.842 420 D CB -0.784 40.031 40.800 0.025 0.000 0.974 420 D HN 0.413 nan 8.370 nan 0.000 0.447 421 D N -1.510 118.926 120.400 0.061 0.000 2.494 421 D HA 0.053 4.693 4.640 0.000 0.000 0.249 421 D C 1.130 177.498 176.300 0.114 0.000 1.223 421 D CA 0.022 54.105 54.000 0.139 0.000 0.865 421 D CB -0.182 40.746 40.800 0.212 0.000 0.974 421 D HN 0.191 nan 8.370 nan 0.000 0.491 422 L N -1.085 120.158 121.223 0.034 0.000 2.713 422 L HA 0.324 4.664 4.340 0.000 0.000 0.223 422 L C 1.312 178.177 176.870 -0.009 0.000 1.040 422 L CA 0.112 54.987 54.840 0.059 0.000 0.894 422 L CB -0.173 41.929 42.059 0.072 0.000 1.361 422 L HN 0.093 nan 8.230 nan 0.000 0.490 423 L N 0.899 122.082 121.223 -0.066 0.000 2.201 423 L HA -0.122 4.218 4.340 0.000 0.000 0.212 423 L C 2.441 179.178 176.870 -0.222 0.000 1.105 423 L CA 1.510 56.287 54.840 -0.103 0.000 0.775 423 L CB -0.353 41.651 42.059 -0.093 0.000 0.913 423 L HN 0.360 nan 8.230 nan 0.000 0.440 424 K N -0.425 119.741 120.400 -0.390 0.000 2.589 424 K HA -0.162 4.158 4.320 0.000 0.000 0.195 424 K C 1.503 177.652 176.600 -0.751 0.000 1.040 424 K CA 1.510 57.268 56.287 -0.882 0.000 0.950 424 K CB -0.454 31.032 32.500 -1.689 0.000 0.781 424 K HN 0.649 nan 8.250 nan 0.000 0.486 425 Q N -2.551 117.092 119.800 -0.261 0.000 2.620 425 Q HA 0.051 4.391 4.340 0.000 0.000 0.232 425 Q C 2.612 178.596 176.000 -0.027 0.000 0.836 425 Q CA 0.583 56.368 55.803 -0.030 0.000 0.938 425 Q CB 0.213 29.052 28.738 0.168 0.000 1.242 425 Q HN 0.614 nan 8.270 nan 0.000 0.624 426 E N 1.693 121.842 120.200 -0.085 0.000 2.086 426 E HA -0.336 4.014 4.350 0.000 0.000 0.200 426 E C 1.966 178.532 176.600 -0.056 0.000 1.012 426 E CA 2.594 58.935 56.400 -0.098 0.000 0.812 426 E CB -1.519 28.151 29.700 -0.051 0.000 0.743 426 E HN 0.496 nan 8.360 nan 0.000 0.453 427 Q N -0.670 119.094 119.800 -0.060 0.000 1.956 427 Q HA -0.047 4.293 4.340 0.000 0.000 0.208 427 Q C 2.302 178.302 176.000 0.001 0.000 0.998 427 Q CA 2.135 57.908 55.803 -0.049 0.000 0.855 427 Q CB -1.232 27.456 28.738 -0.083 0.000 0.928 427 Q HN 0.867 nan 8.270 nan 0.000 0.418 428 F N 1.871 121.744 119.950 -0.128 0.000 2.053 428 F HA -0.321 4.206 4.527 0.000 0.000 0.295 428 F C 2.429 178.246 175.800 0.028 0.000 1.102 428 F CA 3.174 61.127 58.000 -0.078 0.000 1.225 428 F CB -0.850 38.069 39.000 -0.136 0.000 0.961 428 F HN 0.348 nan 8.300 nan 0.000 0.495 429 T N -0.158 114.468 114.554 0.119 0.000 2.653 429 T HA -0.296 4.054 4.350 0.000 0.000 0.267 429 T C 1.514 176.338 174.700 0.206 0.000 1.037 429 T CA 2.217 64.416 62.100 0.166 0.000 1.159 429 T CB -0.852 68.043 68.868 0.045 0.000 0.859 429 T HN 0.453 nan 8.240 nan 0.000 0.449 430 R N 1.078 121.590 120.500 0.020 0.000 3.256 430 R HA 0.558 4.898 4.340 0.000 0.000 0.263 430 R C 0.039 176.181 176.300 -0.263 0.000 1.388 430 R CA -0.007 56.042 56.100 -0.084 0.000 1.580 430 R CB -0.528 29.738 30.300 -0.056 0.000 1.255 430 R HN 0.366 nan 8.270 nan 0.000 0.640 431 D N -0.260 119.793 120.400 -0.577 0.000 1.790 431 D HA -0.081 4.559 4.640 0.000 0.000 0.086 431 D C -0.384 175.330 176.300 -0.976 0.000 1.464 431 D CA 0.918 54.549 54.000 -0.615 0.000 0.623 431 D CB -0.859 39.762 40.800 -0.298 0.000 3.228 431 D HN 0.718 nan 8.370 nan 0.000 0.192 432 F N 1.422 120.997 119.950 -0.624 0.000 2.068 432 F HA -0.008 4.519 4.527 -0.000 0.000 0.146 432 F C 1.064 176.703 175.800 -0.268 0.000 1.001 432 F CA 0.529 58.089 58.000 -0.734 0.000 0.708 432 F CB -1.984 36.402 39.000 -1.023 0.000 0.761 432 F HN 0.205 nan 8.300 nan 0.000 0.770 433 G N 3.119 111.895 108.800 -0.040 0.000 3.901 433 G HA2 -0.350 3.610 3.960 0.000 0.000 0.234 433 G HA3 -0.350 3.610 3.960 0.000 0.000 0.234 433 G C 0.460 175.376 174.900 0.026 0.000 0.906 433 G CA 1.069 46.169 45.100 0.000 0.000 0.722 433 G HN 0.903 nan 8.290 nan 0.000 1.399 434 Q N 2.513 122.366 119.800 0.088 0.000 2.465 434 Q HA 0.459 4.799 4.340 0.000 0.000 0.237 434 Q C 0.840 176.939 176.000 0.165 0.000 1.288 434 Q CA 0.150 56.013 55.803 0.099 0.000 0.888 434 Q CB -0.306 28.492 28.738 0.101 0.000 1.570 434 Q HN 0.693 nan 8.270 nan 0.000 0.532 435 E N 0.000 120.306 120.200 0.176 0.000 2.725 435 E HA 0.000 4.350 4.350 0.000 0.000 0.291 435 E CA 0.000 56.596 56.400 0.327 0.000 0.976 435 E CB 0.000 29.883 29.700 0.304 0.000 0.812 435 E HN 0.000 nan 8.360 nan 0.000 0.440