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 2zxm_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.610 176.600 0.017 0.000 0.988 123 K CA 0.000 56.291 56.287 0.006 0.000 0.838 123 K CB 0.000 32.501 32.500 0.002 0.000 1.064 124 L N 3.111 124.348 121.223 0.024 0.000 2.380 124 L HA 0.216 4.562 4.340 0.009 0.000 0.273 124 L C 0.773 177.668 176.870 0.042 0.000 1.138 124 L CA -0.268 54.598 54.840 0.045 0.000 0.832 124 L CB 1.269 43.367 42.059 0.065 0.000 1.124 124 L HN 0.234 nan 8.230 nan 0.000 0.454 125 S N 1.672 117.399 115.700 0.044 0.000 2.661 125 S HA 0.185 4.660 4.470 0.009 0.000 0.265 125 S C 0.771 175.403 174.600 0.053 0.000 1.225 125 S CA -0.751 57.472 58.200 0.039 0.000 0.986 125 S CB 1.191 64.409 63.200 0.031 0.000 1.008 125 S HN 0.572 nan 8.310 nan 0.000 0.565 126 E N 0.412 120.641 120.200 0.047 0.000 2.216 126 E HA -0.080 4.276 4.350 0.009 0.000 0.192 126 E C 1.854 178.506 176.600 0.087 0.000 0.988 126 E CA 0.833 57.271 56.400 0.063 0.000 0.834 126 E CB -0.342 29.385 29.700 0.046 0.000 0.772 126 E HN 0.885 nan 8.360 nan 0.000 0.479 127 E N 0.947 121.181 120.200 0.056 0.000 2.106 127 E HA -0.192 4.163 4.350 0.009 0.000 0.192 127 E C 1.896 178.566 176.600 0.117 0.000 0.984 127 E CA 0.929 57.362 56.400 0.055 0.000 0.806 127 E CB 0.175 29.881 29.700 0.010 0.000 0.750 127 E HN 0.262 nan 8.360 nan 0.000 0.458 128 Q N -0.291 119.566 119.800 0.096 0.000 2.083 128 Q HA -0.143 4.202 4.340 0.009 0.000 0.198 128 Q C 2.341 178.415 176.000 0.123 0.000 0.969 128 Q CA 0.903 56.768 55.803 0.104 0.000 0.838 128 Q CB -0.008 28.785 28.738 0.092 0.000 0.900 128 Q HN 0.262 nan 8.270 nan 0.000 0.436 129 Q N 0.028 119.902 119.800 0.123 0.000 2.152 129 Q HA -0.233 4.113 4.340 0.009 0.000 0.206 129 Q C 1.849 177.920 176.000 0.118 0.000 0.985 129 Q CA 1.719 57.593 55.803 0.119 0.000 0.863 129 Q CB -0.356 28.443 28.738 0.103 0.000 0.904 129 Q HN 0.553 nan 8.270 nan 0.000 0.422 130 H N 0.378 119.474 119.070 0.043 0.000 2.326 130 H HA -0.007 4.555 4.556 0.010 0.000 0.301 130 H C 2.033 177.379 175.328 0.029 0.000 1.081 130 H CA 1.548 57.617 56.048 0.034 0.000 1.334 130 H CB -0.104 29.673 29.762 0.025 0.000 1.385 130 H HN 0.131 nan 8.280 nan 0.000 0.504 131 I N 0.289 120.947 120.570 0.148 0.000 2.264 131 I HA -0.258 3.918 4.170 0.009 0.000 0.248 131 I C 1.768 177.885 176.117 0.000 0.000 1.111 131 I CA 0.688 62.030 61.300 0.071 0.000 1.382 131 I CB -0.209 37.840 38.000 0.081 0.000 1.060 131 I HN 0.369 nan 8.210 nan 0.000 0.418 132 I N 1.107 121.689 120.570 0.020 0.000 2.202 132 I HA -0.222 3.954 4.170 0.009 0.000 0.242 132 I C 2.894 179.008 176.117 -0.005 0.000 1.091 132 I CA 1.630 62.935 61.300 0.008 0.000 1.368 132 I CB -1.572 36.461 38.000 0.056 0.000 1.058 132 I HN 0.168 nan 8.210 nan 0.000 0.410 133 A N 1.310 124.113 122.820 -0.029 0.000 1.902 133 A HA -0.159 4.166 4.320 0.009 0.000 0.217 133 A C 2.237 179.777 177.584 -0.074 0.000 1.181 133 A CA 1.244 53.254 52.037 -0.044 0.000 0.623 133 A CB -0.516 18.432 19.000 -0.087 0.000 0.818 133 A HN 0.258 nan 8.150 nan 0.000 0.443 134 I N 0.050 120.526 120.570 -0.157 0.000 2.113 134 I HA -0.221 3.954 4.170 0.009 0.000 0.238 134 I C 2.509 178.590 176.117 -0.060 0.000 1.070 134 I CA 1.342 62.557 61.300 -0.140 0.000 1.332 134 I CB -1.554 36.346 38.000 -0.166 0.000 1.044 134 I HN 0.288 nan 8.210 nan 0.000 0.402 135 L N -0.117 121.077 121.223 -0.048 0.000 2.141 135 L HA -0.173 4.173 4.340 0.009 0.000 0.209 135 L C 2.647 179.588 176.870 0.119 0.000 1.094 135 L CA 0.866 55.712 54.840 0.011 0.000 0.763 135 L CB -0.544 41.524 42.059 0.015 0.000 0.908 135 L HN 0.210 nan 8.230 nan 0.000 0.437 136 L N -0.168 121.079 121.223 0.040 0.000 1.994 136 L HA -0.252 4.094 4.340 0.009 0.000 0.208 136 L C 2.280 179.123 176.870 -0.045 0.000 1.071 136 L CA 1.728 56.553 54.840 -0.025 0.000 0.745 136 L CB -0.559 41.553 42.059 0.088 0.000 0.892 136 L HN 0.272 nan 8.230 nan 0.000 0.431 137 D N -0.104 120.383 120.400 0.145 0.000 2.117 137 D HA -0.190 4.456 4.640 0.009 0.000 0.197 137 D C 2.148 178.542 176.300 0.156 0.000 0.987 137 D CA 1.336 55.472 54.000 0.226 0.000 0.829 137 D CB 0.103 40.977 40.800 0.124 0.000 0.961 137 D HN 0.264 nan 8.370 nan 0.000 0.460 138 A N -0.696 122.195 122.820 0.118 0.000 1.940 138 A HA -0.234 4.092 4.320 0.009 0.000 0.219 138 A C 2.094 179.881 177.584 0.338 0.000 1.176 138 A CA 2.098 54.226 52.037 0.152 0.000 0.631 138 A CB -1.044 17.954 19.000 -0.003 0.000 0.814 138 A HN 0.518 nan 8.150 nan 0.000 0.446 139 H N -0.922 118.275 119.070 0.213 0.000 2.333 139 H HA -0.080 4.483 4.556 0.012 0.000 0.302 139 H C 1.843 177.187 175.328 0.026 0.000 1.075 139 H CA 2.087 58.163 56.048 0.046 0.000 1.348 139 H CB -0.469 29.174 29.762 -0.198 0.000 1.393 139 H HN 0.708 nan 8.280 nan 0.000 0.509 140 H N -0.159 118.942 119.070 0.052 0.000 2.457 140 H HA -0.066 4.494 4.556 0.008 0.000 0.297 140 H C 1.690 177.009 175.328 -0.014 0.000 1.092 140 H CA 1.106 57.143 56.048 -0.019 0.000 1.309 140 H CB 0.356 30.144 29.762 0.044 0.000 1.382 140 H HN 0.173 nan 8.280 nan 0.000 0.535 141 K N 0.100 120.574 120.400 0.123 0.000 2.296 141 K HA -0.005 4.321 4.320 0.009 0.000 0.200 141 K C 1.847 178.471 176.600 0.040 0.000 1.048 141 K CA 1.402 57.736 56.287 0.079 0.000 0.966 141 K CB 0.012 32.559 32.500 0.078 0.000 0.754 141 K HN 0.487 nan 8.250 nan 0.000 0.466 142 T N -3.394 111.175 114.554 0.024 0.000 3.023 142 T HA 0.113 4.468 4.350 0.009 0.000 0.253 142 T C 0.042 174.719 174.700 -0.039 0.000 1.038 142 T CA -0.360 61.740 62.100 -0.001 0.000 0.962 142 T CB -0.139 68.773 68.868 0.074 0.000 1.018 142 T HN -0.013 nan 8.240 nan 0.000 0.521 143 Y N 1.703 121.851 120.300 -0.255 0.000 2.361 143 Y HA 0.559 5.115 4.550 0.011 0.000 0.337 143 Y C -1.577 174.224 175.900 -0.164 0.000 0.965 143 Y CA -1.823 56.129 58.100 -0.247 0.000 1.091 143 Y CB 1.838 39.940 38.460 -0.597 0.000 1.182 143 Y HN 0.003 nan 8.280 nan 0.000 0.450 144 D N 7.915 128.139 120.400 -0.293 0.000 2.427 144 D HA 0.342 4.988 4.640 0.009 0.000 0.226 144 D C -2.010 173.961 176.300 -0.549 0.000 1.076 144 D CA -2.591 51.264 54.000 -0.241 0.000 0.849 144 D CB 1.897 42.598 40.800 -0.164 0.000 1.052 144 D HN 0.289 nan 8.370 nan 0.000 0.515 145 P HA -0.081 nan 4.420 nan 0.000 0.230 145 P C 0.970 178.024 177.300 -0.410 0.000 1.158 145 P CA 0.823 63.728 63.100 -0.323 0.000 0.769 145 P CB 0.105 31.808 31.700 0.005 0.000 0.807 146 T N -5.605 108.759 114.554 -0.316 0.000 3.051 146 T HA -0.051 4.304 4.350 0.009 0.000 0.255 146 T C 0.705 175.395 174.700 -0.018 0.000 1.085 146 T CA -0.020 62.033 62.100 -0.079 0.000 1.109 146 T CB -1.127 67.719 68.868 -0.037 0.000 0.921 146 T HN -0.007 nan 8.240 nan 0.000 0.488 147 Y N 0.219 120.416 120.300 -0.172 0.000 3.929 147 Y HA -0.259 4.297 4.550 0.011 0.000 0.225 147 Y C 1.731 177.488 175.900 -0.238 0.000 1.200 147 Y CA -0.139 57.721 58.100 -0.401 0.000 1.791 147 Y CB -2.364 35.520 38.460 -0.960 0.000 1.561 147 Y HN 0.435 nan 8.280 nan 0.000 0.657 148 A N -0.266 122.542 122.820 -0.019 0.000 1.972 148 A HA -0.202 4.124 4.320 0.009 0.000 0.219 148 A C 2.009 179.553 177.584 -0.066 0.000 1.169 148 A CA 1.886 53.918 52.037 -0.008 0.000 0.635 148 A CB -0.256 18.740 19.000 -0.006 0.000 0.810 148 A HN 0.519 nan 8.150 nan 0.000 0.446 149 D N -0.757 119.580 120.400 -0.104 0.000 2.263 149 D HA -0.102 4.544 4.640 0.009 0.000 0.208 149 D C 1.165 177.004 176.300 -0.768 0.000 0.971 149 D CA 0.727 54.534 54.000 -0.322 0.000 0.867 149 D CB -0.381 40.226 40.800 -0.321 0.000 0.929 149 D HN 0.448 nan 8.370 nan 0.000 0.492 150 F N 1.159 120.518 119.950 -0.985 0.000 2.449 150 F HA -0.085 4.446 4.527 0.007 0.000 0.299 150 F C 2.116 177.274 175.800 -1.071 0.000 1.092 150 F CA 0.712 57.895 58.000 -1.361 0.000 1.446 150 F CB -0.309 38.071 39.000 -1.033 0.000 1.084 150 F HN -0.062 nan 8.300 nan 0.000 0.567 151 R N -0.444 119.808 120.500 -0.412 0.000 2.299 151 R HA -0.029 4.316 4.340 0.009 0.000 0.197 151 R C 1.022 177.251 176.300 -0.119 0.000 0.971 151 R CA 0.638 56.697 56.100 -0.070 0.000 1.030 151 R CB -0.163 30.172 30.300 0.058 0.000 0.932 151 R HN 0.195 nan 8.270 nan 0.000 0.477 152 D N 0.267 120.466 120.400 -0.334 0.000 2.305 152 D HA 0.014 4.659 4.640 0.009 0.000 0.206 152 D C 0.460 176.749 176.300 -0.018 0.000 0.974 152 D CA 0.433 54.330 54.000 -0.173 0.000 0.871 152 D CB 0.111 40.801 40.800 -0.183 0.000 0.947 152 D HN 0.051 nan 8.370 nan 0.000 0.516 153 F N 1.362 121.289 119.950 -0.039 0.000 2.539 153 F HA 0.135 4.667 4.527 0.008 0.000 0.340 153 F C 1.463 177.329 175.800 0.110 0.000 1.185 153 F CA -0.805 57.181 58.000 -0.023 0.000 1.333 153 F CB 0.510 39.422 39.000 -0.146 0.000 1.152 153 F HN -0.500 nan 8.300 nan 0.000 0.602 154 R N 2.437 123.128 120.500 0.318 0.000 2.585 154 R HA 0.049 4.395 4.340 0.009 0.000 0.275 154 R C -2.286 174.213 176.300 0.332 0.000 1.018 154 R CA -1.343 54.904 56.100 0.244 0.000 1.072 154 R CB -0.357 30.041 30.300 0.163 0.000 0.953 154 R HN 0.229 nan 8.270 nan 0.000 0.419 155 P HA -0.015 nan 4.420 nan 0.000 0.262 155 P C -2.413 174.934 177.300 0.078 0.000 1.182 155 P CA -0.869 62.314 63.100 0.138 0.000 0.761 155 P CB 0.097 31.850 31.700 0.088 0.000 0.795 156 P HA 0.152 nan 4.420 nan 0.000 0.279 156 P C -0.771 176.524 177.300 -0.008 0.000 1.239 156 P CA -0.173 62.870 63.100 -0.094 0.000 0.789 156 P CB 0.829 32.304 31.700 -0.374 0.000 0.933 157 V N 4.933 124.873 119.914 0.043 0.000 2.407 157 V HA 0.391 4.517 4.120 0.009 0.000 0.291 157 V C 0.393 176.514 176.094 0.044 0.000 1.018 157 V CA -0.564 61.757 62.300 0.035 0.000 0.842 157 V CB 1.363 33.211 31.823 0.041 0.000 0.996 157 V HN 0.459 nan 8.190 nan 0.000 0.426 158 R N 5.274 125.791 120.500 0.029 0.000 2.320 158 R HA 0.686 5.031 4.340 0.009 0.000 0.319 158 R C -0.567 175.747 176.300 0.023 0.000 0.969 158 R CA -0.418 55.703 56.100 0.035 0.000 0.857 158 R CB 1.788 32.107 30.300 0.031 0.000 1.160 158 R HN 0.620 nan 8.270 nan 0.000 0.491 219 P HA 0.410 nan 4.420 nan 0.000 0.279 219 P C 0.707 178.017 177.300 0.016 0.000 1.318 219 P CA 0.010 63.119 63.100 0.015 0.000 0.819 219 P CB 0.195 31.900 31.700 0.009 0.000 0.927 220 L N 1.823 123.057 121.223 0.019 0.000 4.040 220 L HA -0.265 4.081 4.340 0.009 0.000 0.410 220 L C 1.415 178.307 176.870 0.036 0.000 1.187 220 L CA 0.857 55.709 54.840 0.020 0.000 0.956 220 L CB -2.766 39.292 42.059 -0.000 0.000 2.022 220 L HN 0.450 nan 8.230 nan 0.000 0.897 221 S N -1.848 113.879 115.700 0.045 0.000 2.595 221 S HA 0.040 4.516 4.470 0.009 0.000 0.235 221 S C 1.394 176.041 174.600 0.079 0.000 0.974 221 S CA 0.700 58.932 58.200 0.053 0.000 0.942 221 S CB 0.135 63.364 63.200 0.048 0.000 0.766 221 S HN 0.509 nan 8.310 nan 0.000 0.536 222 M N -0.059 119.596 119.600 0.091 0.000 2.292 222 M HA 0.399 4.884 4.480 0.009 0.000 0.286 222 M C 1.310 177.678 176.300 0.113 0.000 1.002 222 M CA -0.015 55.365 55.300 0.134 0.000 1.029 222 M CB -0.340 32.354 32.600 0.157 0.000 1.537 222 M HN 0.402 nan 8.290 nan 0.000 0.543 223 L N 2.280 123.545 121.223 0.070 0.000 2.012 223 L HA -0.066 4.280 4.340 0.009 0.000 0.210 223 L C -0.918 175.973 176.870 0.035 0.000 1.073 223 L CA 2.530 57.395 54.840 0.042 0.000 0.748 223 L CB -1.667 40.403 42.059 0.019 0.000 0.891 223 L HN 0.062 nan 8.230 nan 0.000 0.431 224 P HA -0.196 nan 4.420 nan 0.000 0.215 224 P C 1.266 178.599 177.300 0.055 0.000 1.157 224 P CA 1.864 64.997 63.100 0.055 0.000 0.868 224 P CB -0.122 31.625 31.700 0.078 0.000 0.788 225 H N -0.598 118.481 119.070 0.014 0.000 2.333 225 H HA 0.024 4.586 4.556 0.009 0.000 0.302 225 H C 1.793 177.039 175.328 -0.137 0.000 1.075 225 H CA 1.378 57.434 56.048 0.013 0.000 1.348 225 H CB -0.934 28.908 29.762 0.134 0.000 1.393 225 H HN -0.062 nan 8.280 nan 0.000 0.509 226 L N -0.279 120.828 121.223 -0.194 0.000 2.217 226 L HA 0.007 4.352 4.340 0.009 0.000 0.211 226 L C 2.722 179.383 176.870 -0.349 0.000 1.107 226 L CA 0.718 55.338 54.840 -0.367 0.000 0.783 226 L CB -0.572 41.371 42.059 -0.193 0.000 0.919 226 L HN 0.398 nan 8.230 nan 0.000 0.442 227 A N 0.022 122.718 122.820 -0.206 0.000 1.972 227 A HA -0.211 4.114 4.320 0.009 0.000 0.219 227 A C 1.843 179.272 177.584 -0.258 0.000 1.169 227 A CA 1.874 53.825 52.037 -0.144 0.000 0.635 227 A CB -0.338 18.632 19.000 -0.050 0.000 0.810 227 A HN 0.337 nan 8.150 nan 0.000 0.446 228 D N -0.504 119.638 120.400 -0.429 0.000 2.194 228 D HA -0.029 4.616 4.640 0.009 0.000 0.204 228 D C 1.890 177.512 176.300 -1.129 0.000 0.964 228 D CA 0.401 54.025 54.000 -0.626 0.000 0.846 228 D CB -0.257 40.193 40.800 -0.584 0.000 0.962 228 D HN 0.400 nan 8.370 nan 0.000 0.490 229 L N 0.631 121.063 121.223 -1.317 0.000 2.056 229 L HA -0.142 4.204 4.340 0.009 0.000 0.207 229 L C 2.186 178.712 176.870 -0.573 0.000 1.078 229 L CA 0.861 54.936 54.840 -1.275 0.000 0.749 229 L CB -0.017 41.417 42.059 -1.041 0.000 0.901 229 L HN -0.082 nan 8.230 nan 0.000 0.433 230 V N -1.209 118.458 119.914 -0.411 0.000 2.261 230 V HA -0.293 3.833 4.120 0.009 0.000 0.246 230 V C 2.653 178.664 176.094 -0.140 0.000 1.047 230 V CA 2.006 64.189 62.300 -0.194 0.000 1.015 230 V CB -0.553 31.223 31.823 -0.079 0.000 0.642 230 V HN 0.470 nan 8.190 nan 0.000 0.446 231 S N -1.282 114.321 115.700 -0.162 0.000 2.383 231 S HA -0.261 4.215 4.470 0.009 0.000 0.229 231 S C 1.990 176.528 174.600 -0.102 0.000 1.030 231 S CA 1.947 60.070 58.200 -0.128 0.000 1.002 231 S CB -0.481 62.651 63.200 -0.113 0.000 0.829 231 S HN 0.682 nan 8.310 nan 0.000 0.467 232 Y N 1.968 122.120 120.300 -0.247 0.000 2.145 232 Y HA -0.112 4.440 4.550 0.005 0.000 0.286 232 Y C 2.497 178.337 175.900 -0.099 0.000 1.145 232 Y CA 2.042 60.063 58.100 -0.131 0.000 1.148 232 Y CB -0.742 37.661 38.460 -0.094 0.000 0.981 232 Y HN 0.279 nan 8.280 nan 0.000 0.507 233 S N 0.762 116.428 115.700 -0.056 0.000 2.368 233 S HA -0.177 4.299 4.470 0.009 0.000 0.225 233 S C 2.017 176.531 174.600 -0.144 0.000 1.030 233 S CA 1.626 59.772 58.200 -0.091 0.000 0.999 233 S CB -0.533 62.662 63.200 -0.009 0.000 0.844 233 S HN 0.515 nan 8.310 nan 0.000 0.459 234 I N 1.808 122.295 120.570 -0.138 0.000 2.208 234 I HA -0.284 3.892 4.170 0.009 0.000 0.245 234 I C 2.673 178.697 176.117 -0.155 0.000 1.097 234 I CA 1.314 62.525 61.300 -0.150 0.000 1.363 234 I CB -0.511 37.366 38.000 -0.205 0.000 1.051 234 I HN 0.371 nan 8.210 nan 0.000 0.413 235 Q N 0.589 120.277 119.800 -0.186 0.000 2.084 235 Q HA -0.189 4.156 4.340 0.009 0.000 0.202 235 Q C 2.148 178.040 176.000 -0.180 0.000 0.978 235 Q CA 1.162 56.858 55.803 -0.178 0.000 0.844 235 Q CB -0.082 28.534 28.738 -0.203 0.000 0.898 235 Q HN 0.403 nan 8.270 nan 0.000 0.426 236 K N 0.169 120.418 120.400 -0.252 0.000 2.288 236 K HA -0.026 4.300 4.320 0.009 0.000 0.201 236 K C 1.992 178.561 176.600 -0.053 0.000 1.048 236 K CA 0.620 56.794 56.287 -0.188 0.000 0.956 236 K CB 0.056 32.389 32.500 -0.278 0.000 0.746 236 K HN 0.099 nan 8.250 nan 0.000 0.461 237 V N 1.514 121.396 119.914 -0.054 0.000 2.591 237 V HA -0.134 3.992 4.120 0.009 0.000 0.249 237 V C 2.207 178.308 176.094 0.011 0.000 1.053 237 V CA 1.075 63.380 62.300 0.009 0.000 1.068 237 V CB -0.366 31.442 31.823 -0.025 0.000 0.689 237 V HN 0.166 nan 8.190 nan 0.000 0.462 238 I N 0.970 121.514 120.570 -0.044 0.000 2.252 238 I HA -0.114 4.061 4.170 0.009 0.000 0.245 238 I C 2.593 178.678 176.117 -0.053 0.000 1.102 238 I CA 1.676 62.942 61.300 -0.058 0.000 1.385 238 I CB -0.869 37.098 38.000 -0.054 0.000 1.064 238 I HN 0.397 nan 8.210 nan 0.000 0.414 239 G N 0.554 109.339 108.800 -0.026 0.000 2.408 239 G HA2 -0.293 3.673 3.960 0.009 0.000 0.217 239 G HA3 -0.293 3.673 3.960 0.009 0.000 0.217 239 G C 1.598 176.504 174.900 0.009 0.000 1.150 239 G CA 0.331 45.424 45.100 -0.011 0.000 0.776 239 G HN 0.339 nan 8.290 nan 0.000 0.542 240 F N 2.316 122.203 119.950 -0.105 0.000 2.206 240 F HA 0.200 4.731 4.527 0.006 0.000 0.298 240 F C 2.681 178.363 175.800 -0.196 0.000 1.090 240 F CA 1.062 59.001 58.000 -0.103 0.000 1.323 240 F CB -0.160 38.805 39.000 -0.057 0.000 1.028 240 F HN 0.207 nan 8.300 nan 0.000 0.492 241 A N 0.640 123.285 122.820 -0.291 0.000 1.902 241 A HA -0.187 4.138 4.320 0.009 0.000 0.217 241 A C 2.257 179.338 177.584 -0.838 0.000 1.181 241 A CA 1.717 53.315 52.037 -0.731 0.000 0.623 241 A CB -0.659 17.890 19.000 -0.751 0.000 0.818 241 A HN 0.436 nan 8.150 nan 0.000 0.443 242 K N -0.788 119.391 120.400 -0.369 0.000 2.147 242 K HA -0.038 4.288 4.320 0.009 0.000 0.205 242 K C 1.553 178.111 176.600 -0.069 0.000 1.049 242 K CA 1.493 57.741 56.287 -0.064 0.000 0.936 242 K CB -0.252 32.253 32.500 0.008 0.000 0.722 242 K HN 0.530 nan 8.250 nan 0.000 0.446 243 M N 0.971 120.452 119.600 -0.199 0.000 2.561 243 M HA 0.073 4.559 4.480 0.009 0.000 0.238 243 M C -0.069 176.085 176.300 -0.242 0.000 1.131 243 M CA 0.110 55.306 55.300 -0.173 0.000 1.046 243 M CB 0.217 32.717 32.600 -0.167 0.000 1.532 243 M HN -0.080 nan 8.290 nan 0.000 0.497 244 I N 2.941 123.314 120.570 -0.328 0.000 2.581 244 I HA 0.092 4.267 4.170 0.009 0.000 0.285 244 I C -2.063 174.030 176.117 -0.040 0.000 1.129 244 I CA -2.335 58.806 61.300 -0.266 0.000 1.397 244 I CB -0.500 37.314 38.000 -0.309 0.000 1.399 244 I HN -0.191 nan 8.210 nan 0.000 0.537 245 P HA 0.078 nan 4.420 nan 0.000 0.257 245 P C 0.940 178.276 177.300 0.060 0.000 1.189 245 P CA 0.780 63.905 63.100 0.042 0.000 0.780 245 P CB 0.286 32.025 31.700 0.066 0.000 0.772 246 G N 3.042 111.881 108.800 0.066 0.000 2.213 246 G HA2 -0.364 3.602 3.960 0.009 0.000 0.236 246 G HA3 -0.364 3.602 3.960 0.009 0.000 0.236 246 G C 0.754 175.694 174.900 0.065 0.000 0.991 246 G CA 0.065 45.196 45.100 0.050 0.000 0.629 246 G HN 0.486 nan 8.290 nan 0.000 0.517 247 F N 2.799 122.723 119.950 -0.044 0.000 2.234 247 F HA 0.013 4.545 4.527 0.008 0.000 0.299 247 F C 2.723 178.501 175.800 -0.038 0.000 1.087 247 F CA 2.044 60.016 58.000 -0.047 0.000 1.340 247 F CB -0.066 38.891 39.000 -0.072 0.000 1.031 247 F HN 0.376 nan 8.300 nan 0.000 0.500 248 R N -0.271 120.250 120.500 0.035 0.000 2.115 248 R HA -0.123 4.222 4.340 0.009 0.000 0.230 248 R C 1.277 177.510 176.300 -0.112 0.000 1.111 248 R CA 1.697 57.775 56.100 -0.038 0.000 0.976 248 R CB -1.048 29.269 30.300 0.027 0.000 0.870 248 R HN 0.165 nan 8.270 nan 0.000 0.445 249 D N 1.331 121.674 120.400 -0.095 0.000 2.264 249 D HA 0.011 4.657 4.640 0.009 0.000 0.208 249 D C 0.767 176.987 176.300 -0.133 0.000 0.966 249 D CA 0.617 54.564 54.000 -0.089 0.000 0.864 249 D CB -0.095 40.672 40.800 -0.056 0.000 0.933 249 D HN 0.211 nan 8.370 nan 0.000 0.499 250 L N 0.481 121.568 121.223 -0.226 0.000 2.483 250 L HA 0.034 4.380 4.340 0.009 0.000 0.275 250 L C 1.192 177.936 176.870 -0.211 0.000 1.220 250 L CA 0.034 54.722 54.840 -0.254 0.000 0.833 250 L CB 0.303 42.098 42.059 -0.440 0.000 1.102 250 L HN -0.098 nan 8.230 nan 0.000 0.490 251 T N 0.243 114.705 114.554 -0.155 0.000 2.918 251 T HA -0.034 4.321 4.350 0.009 0.000 0.302 251 T C 1.295 175.918 174.700 -0.128 0.000 1.045 251 T CA 0.183 62.214 62.100 -0.115 0.000 1.114 251 T CB 1.183 70.004 68.868 -0.079 0.000 0.965 251 T HN 0.726 nan 8.240 nan 0.000 0.540 252 S N 2.686 118.329 115.700 -0.095 0.000 2.392 252 S HA -0.173 4.302 4.470 0.009 0.000 0.232 252 S C 1.389 175.950 174.600 -0.066 0.000 1.041 252 S CA 2.399 60.552 58.200 -0.078 0.000 1.026 252 S CB -0.655 62.516 63.200 -0.049 0.000 0.845 252 S HN 0.850 nan 8.310 nan 0.000 0.465 253 D N 0.995 121.361 120.400 -0.057 0.000 2.097 253 D HA -0.052 4.594 4.640 0.009 0.000 0.197 253 D C 1.765 178.039 176.300 -0.043 0.000 0.984 253 D CA 1.379 55.355 54.000 -0.040 0.000 0.826 253 D CB -0.401 40.379 40.800 -0.033 0.000 0.973 253 D HN 0.380 nan 8.370 nan 0.000 0.460 254 D N 0.430 120.791 120.400 -0.066 0.000 2.123 254 D HA -0.144 4.502 4.640 0.009 0.000 0.196 254 D C 2.034 178.297 176.300 -0.063 0.000 0.992 254 D CA 0.802 54.763 54.000 -0.065 0.000 0.833 254 D CB -0.299 40.446 40.800 -0.092 0.000 0.954 254 D HN 0.350 nan 8.370 nan 0.000 0.455 255 Q N -0.169 119.554 119.800 -0.128 0.000 2.181 255 Q HA -0.117 4.229 4.340 0.009 0.000 0.205 255 Q C 2.116 178.159 176.000 0.072 0.000 0.980 255 Q CA 0.653 56.410 55.803 -0.076 0.000 0.862 255 Q CB 0.095 28.724 28.738 -0.183 0.000 0.905 255 Q HN 0.317 nan 8.270 nan 0.000 0.429 256 I N -0.041 120.539 120.570 0.017 0.000 2.315 256 I HA -0.173 4.003 4.170 0.009 0.000 0.248 256 I C 2.208 178.340 176.117 0.024 0.000 1.117 256 I CA 1.006 62.318 61.300 0.020 0.000 1.404 256 I CB -0.907 37.092 38.000 -0.001 0.000 1.071 256 I HN 0.063 nan 8.210 nan 0.000 0.419 257 V N 0.958 120.885 119.914 0.020 0.000 2.323 257 V HA -0.198 3.928 4.120 0.009 0.000 0.244 257 V C 2.580 178.699 176.094 0.042 0.000 1.041 257 V CA 1.220 63.533 62.300 0.023 0.000 1.025 257 V CB -0.525 31.305 31.823 0.013 0.000 0.656 257 V HN 0.264 nan 8.190 nan 0.000 0.451 258 L N -0.588 120.676 121.223 0.069 0.000 1.994 258 L HA -0.183 4.162 4.340 0.009 0.000 0.208 258 L C 2.456 179.376 176.870 0.083 0.000 1.071 258 L CA 1.655 56.553 54.840 0.096 0.000 0.745 258 L CB -0.604 41.563 42.059 0.179 0.000 0.892 258 L HN 0.272 nan 8.230 nan 0.000 0.431 259 L N -0.210 121.070 121.223 0.096 0.000 2.141 259 L HA -0.196 4.150 4.340 0.009 0.000 0.209 259 L C 2.648 179.518 176.870 -0.000 0.000 1.094 259 L CA 1.085 55.950 54.840 0.042 0.000 0.763 259 L CB -0.360 41.725 42.059 0.043 0.000 0.908 259 L HN 0.259 nan 8.230 nan 0.000 0.437 260 K N -0.151 120.250 120.400 0.003 0.000 2.283 260 K HA -0.139 4.187 4.320 0.009 0.000 0.202 260 K C 2.062 178.680 176.600 0.031 0.000 1.048 260 K CA 1.532 57.810 56.287 -0.016 0.000 0.948 260 K CB 0.159 32.656 32.500 -0.005 0.000 0.742 260 K HN 0.366 nan 8.250 nan 0.000 0.458 261 S N -1.178 114.544 115.700 0.038 0.000 2.497 261 S HA -0.023 4.453 4.470 0.009 0.000 0.221 261 S C 1.789 176.407 174.600 0.031 0.000 1.037 261 S CA 0.377 58.604 58.200 0.045 0.000 0.920 261 S CB 0.454 63.675 63.200 0.035 0.000 0.800 261 S HN 0.293 nan 8.310 nan 0.000 0.505 262 S N 1.899 117.612 115.700 0.023 0.000 2.470 262 S HA 0.415 4.890 4.470 0.009 0.000 0.222 262 S C 2.081 176.679 174.600 -0.003 0.000 1.024 262 S CA 0.387 58.591 58.200 0.006 0.000 0.931 262 S CB -0.538 62.670 63.200 0.014 0.000 0.791 262 S HN 0.644 nan 8.310 nan 0.000 0.513 263 A N 2.459 125.284 122.820 0.007 0.000 1.896 263 A HA -0.161 4.165 4.320 0.009 0.000 0.220 263 A C 2.158 179.754 177.584 0.019 0.000 1.206 263 A CA 2.072 54.108 52.037 -0.002 0.000 0.647 263 A CB -1.067 17.901 19.000 -0.054 0.000 0.828 263 A HN 0.601 nan 8.150 nan 0.000 0.455 264 I N -0.068 120.529 120.570 0.046 0.000 2.252 264 I HA -0.166 4.010 4.170 0.009 0.000 0.245 264 I C 2.137 178.150 176.117 -0.174 0.000 1.102 264 I CA 1.963 63.191 61.300 -0.120 0.000 1.385 264 I CB -0.466 37.292 38.000 -0.404 0.000 1.064 264 I HN 0.489 nan 8.210 nan 0.000 0.414 265 E N -0.348 119.771 120.200 -0.135 0.000 2.106 265 E HA -0.158 4.198 4.350 0.009 0.000 0.192 265 E C 2.247 178.796 176.600 -0.084 0.000 0.984 265 E CA 1.517 57.830 56.400 -0.144 0.000 0.806 265 E CB -0.164 29.469 29.700 -0.112 0.000 0.750 265 E HN 0.395 nan 8.360 nan 0.000 0.458 266 V N 1.559 121.443 119.914 -0.051 0.000 2.427 266 V HA -0.236 3.890 4.120 0.009 0.000 0.248 266 V C 2.229 178.316 176.094 -0.010 0.000 1.051 266 V CA 1.326 63.606 62.300 -0.034 0.000 1.048 266 V CB -0.406 31.399 31.823 -0.029 0.000 0.666 266 V HN 0.253 nan 8.190 nan 0.000 0.456 267 I N -0.468 120.090 120.570 -0.019 0.000 2.127 267 I HA -0.336 3.840 4.170 0.009 0.000 0.241 267 I C 2.570 178.709 176.117 0.036 0.000 1.075 267 I CA 2.050 63.350 61.300 0.000 0.000 1.334 267 I CB -0.354 37.614 38.000 -0.052 0.000 1.040 267 I HN 0.259 nan 8.210 nan 0.000 0.405 268 M N 0.032 119.621 119.600 -0.019 0.000 2.202 268 M HA -0.229 4.256 4.480 0.009 0.000 0.262 268 M C 2.255 178.698 176.300 0.238 0.000 1.063 268 M CA 1.741 57.071 55.300 0.049 0.000 1.097 268 M CB -0.319 32.197 32.600 -0.140 0.000 1.382 268 M HN 0.281 nan 8.290 nan 0.000 0.413 269 L N -0.249 121.087 121.223 0.189 0.000 2.007 269 L HA -0.161 4.185 4.340 0.009 0.000 0.205 269 L C 2.577 179.625 176.870 0.297 0.000 1.073 269 L CA 1.304 56.299 54.840 0.259 0.000 0.744 269 L CB -0.609 41.515 42.059 0.109 0.000 0.898 269 L HN 0.328 nan 8.230 nan 0.000 0.435 270 R N 0.152 120.785 120.500 0.223 0.000 2.237 270 R HA -0.089 4.257 4.340 0.009 0.000 0.219 270 R C 2.158 178.731 176.300 0.456 0.000 1.080 270 R CA 1.273 57.572 56.100 0.332 0.000 0.995 270 R CB -0.759 29.720 30.300 0.299 0.000 0.875 270 R HN 0.372 nan 8.270 nan 0.000 0.462 271 S N 0.837 116.785 115.700 0.414 0.000 2.406 271 S HA -0.192 4.284 4.470 0.009 0.000 0.228 271 S C 1.865 176.850 174.600 0.641 0.000 1.020 271 S CA 0.886 59.408 58.200 0.537 0.000 0.965 271 S CB -0.646 62.813 63.200 0.432 0.000 0.798 271 S HN 0.544 nan 8.310 nan 0.000 0.488 272 N N 1.586 120.551 118.700 0.442 0.000 2.192 272 N HA -0.275 4.471 4.740 0.009 0.000 0.188 272 N C 1.997 177.639 175.510 0.221 0.000 1.013 272 N CA 1.511 54.721 53.050 0.267 0.000 0.863 272 N CB -0.333 38.214 38.487 0.099 0.000 0.990 272 N HN 0.724 nan 8.380 nan 0.000 0.430 273 Q N 0.367 120.270 119.800 0.171 0.000 2.226 273 Q HA -0.099 4.246 4.340 0.009 0.000 0.204 273 Q C 1.413 177.557 176.000 0.240 0.000 0.975 273 Q CA 1.632 57.469 55.803 0.056 0.000 0.866 273 Q CB 0.019 28.690 28.738 -0.112 0.000 0.915 273 Q HN 0.459 nan 8.270 nan 0.000 0.440 274 S N -1.300 114.655 115.700 0.424 0.000 2.539 274 S HA 0.141 4.617 4.470 0.009 0.000 0.221 274 S C 0.002 174.785 174.600 0.305 0.000 0.987 274 S CA -0.843 57.603 58.200 0.410 0.000 0.929 274 S CB 0.038 63.536 63.200 0.497 0.000 0.832 274 S HN 0.312 nan 8.310 nan 0.000 0.492 275 F N 2.925 122.925 119.950 0.083 0.000 2.412 275 F HA 0.582 5.114 4.527 0.009 0.000 0.348 275 F C 0.227 175.933 175.800 -0.157 0.000 1.102 275 F CA 0.085 57.949 58.000 -0.227 0.000 1.196 275 F CB 1.469 40.226 39.000 -0.405 0.000 1.144 275 F HN 0.070 nan 8.300 nan 0.000 0.541 276 T N 6.564 120.606 114.554 -0.854 0.000 2.863 276 T HA 0.335 4.690 4.350 0.009 0.000 0.285 276 T C 0.639 174.923 174.700 -0.693 0.000 1.009 276 T CA -0.750 61.033 62.100 -0.529 0.000 0.989 276 T CB 1.252 69.929 68.868 -0.319 0.000 1.004 276 T HN 0.777 nan 8.240 nan 0.000 0.455 277 M N 2.189 121.609 119.600 -0.299 0.000 2.495 277 M HA 0.111 4.597 4.480 0.009 0.000 0.237 277 M C 0.890 177.097 176.300 -0.154 0.000 1.131 277 M CA 0.189 55.381 55.300 -0.180 0.000 1.032 277 M CB 0.052 32.631 32.600 -0.034 0.000 1.513 277 M HN 0.587 nan 8.290 nan 0.000 0.488 278 D N 1.932 122.232 120.400 -0.167 0.000 2.144 278 D HA -0.152 4.493 4.640 0.009 0.000 0.199 278 D C 0.885 177.114 176.300 -0.119 0.000 0.984 278 D CA 1.547 55.476 54.000 -0.118 0.000 0.834 278 D CB -0.114 40.623 40.800 -0.107 0.000 0.955 278 D HN 0.561 nan 8.370 nan 0.000 0.465 279 D N -2.082 118.215 120.400 -0.172 0.000 2.530 279 D HA 0.030 4.676 4.640 0.009 0.000 0.253 279 D C 0.316 176.508 176.300 -0.180 0.000 1.338 279 D CA -0.169 53.748 54.000 -0.138 0.000 0.806 279 D CB 0.016 40.751 40.800 -0.109 0.000 1.160 279 D HN -0.155 nan 8.370 nan 0.000 0.514 280 M N 0.499 119.905 119.600 -0.323 0.000 2.417 280 M HA -0.150 4.335 4.480 0.009 0.000 0.205 280 M C -0.692 175.328 176.300 -0.467 0.000 0.452 280 M CA 0.770 55.832 55.300 -0.396 0.000 0.512 280 M CB -2.895 29.662 32.600 -0.071 0.000 1.774 280 M HN 0.456 nan 8.290 nan 0.000 0.874 281 S N -1.665 113.634 115.700 -0.668 0.000 2.595 281 S HA 0.759 5.234 4.470 0.009 0.000 0.281 281 S C -0.661 173.694 174.600 -0.408 0.000 1.117 281 S CA -0.883 57.117 58.200 -0.334 0.000 0.873 281 S CB 2.151 65.314 63.200 -0.062 0.000 1.108 281 S HN 0.435 nan 8.310 nan 0.000 0.477 282 W N 2.203 123.561 121.300 0.097 0.000 2.437 282 W HA 0.284 4.951 4.660 0.010 0.000 0.312 282 W C -0.079 176.494 176.519 0.090 0.000 1.242 282 W CA -0.132 57.324 57.345 0.185 0.000 1.340 282 W CB 0.645 30.331 29.460 0.377 0.000 1.327 282 W HN 0.720 nan 8.180 nan 0.000 0.476 283 D N 3.641 124.120 120.400 0.133 0.000 2.373 283 D HA 0.223 4.869 4.640 0.009 0.000 0.227 283 D C -0.656 175.574 176.300 -0.116 0.000 1.091 283 D CA -0.257 53.742 54.000 -0.002 0.000 0.840 283 D CB 0.991 41.761 40.800 -0.050 0.000 1.060 283 D HN 0.193 nan 8.370 nan 0.000 0.502 284 C N 4.144 123.282 119.300 -0.270 0.000 2.792 284 C HA 0.647 5.113 4.460 0.009 0.000 0.306 284 C C 1.168 175.909 174.990 -0.414 0.000 1.462 284 C CA 0.020 58.541 59.018 -0.828 0.000 1.640 284 C CB -0.814 26.213 27.740 -1.187 0.000 2.434 284 C HN 0.917 nan 8.230 nan 0.000 0.538 285 G N 2.113 110.823 108.800 -0.150 0.000 2.742 285 G HA2 -0.215 3.751 3.960 0.009 0.000 0.255 285 G HA3 -0.215 3.751 3.960 0.009 0.000 0.255 285 G C 0.252 175.118 174.900 -0.056 0.000 1.322 285 G CA 0.049 45.132 45.100 -0.028 0.000 0.967 285 G HN 1.129 nan 8.290 nan 0.000 0.556 286 S N 0.630 116.294 115.700 -0.060 0.000 2.573 286 S HA 0.354 4.830 4.470 0.009 0.000 0.277 286 S C 1.171 175.671 174.600 -0.166 0.000 1.346 286 S CA 1.143 59.270 58.200 -0.123 0.000 1.034 286 S CB 1.594 64.681 63.200 -0.187 0.000 0.879 286 S HN 1.209 nan 8.310 nan 0.000 0.528 287 Q N 1.070 120.775 119.800 -0.159 0.000 2.291 287 Q HA -0.130 4.216 4.340 0.009 0.000 0.206 287 Q C 0.944 176.810 176.000 -0.224 0.000 0.976 287 Q CA 2.148 57.856 55.803 -0.159 0.000 0.875 287 Q CB -0.649 28.017 28.738 -0.120 0.000 0.927 287 Q HN 0.891 nan 8.270 nan 0.000 0.450 288 D N -1.081 119.130 120.400 -0.315 0.000 2.117 288 D HA -0.180 4.466 4.640 0.009 0.000 0.197 288 D C 0.154 176.191 176.300 -0.438 0.000 0.987 288 D CA 1.341 55.080 54.000 -0.437 0.000 0.829 288 D CB -0.104 40.292 40.800 -0.673 0.000 0.961 288 D HN 0.466 nan 8.370 nan 0.000 0.460 289 Y N -0.070 120.104 120.300 -0.210 0.000 2.867 289 Y HA 0.283 4.840 4.550 0.011 0.000 0.351 289 Y C 0.254 175.783 175.900 -0.620 0.000 1.046 289 Y CA -0.770 57.139 58.100 -0.318 0.000 1.520 289 Y CB 0.189 38.663 38.460 0.023 0.000 1.337 289 Y HN -0.264 nan 8.280 nan 0.000 0.525 290 K N 1.259 121.357 120.400 -0.504 0.000 2.339 290 K HA 0.373 4.699 4.320 0.009 0.000 0.264 290 K C -1.714 174.684 176.600 -0.337 0.000 0.986 290 K CA -0.529 55.556 56.287 -0.337 0.000 0.866 290 K CB 0.723 33.129 32.500 -0.157 0.000 1.103 290 K HN 0.147 nan 8.250 nan 0.000 0.441 291 Y N 3.081 123.540 120.300 0.265 0.000 2.352 291 Y HA 0.256 4.811 4.550 0.008 0.000 0.339 291 Y C 0.266 176.400 175.900 0.390 0.000 0.992 291 Y CA -0.812 57.472 58.100 0.307 0.000 1.100 291 Y CB 1.227 39.868 38.460 0.302 0.000 1.192 291 Y HN 0.682 nan 8.280 nan 0.000 0.458 292 D N -0.013 120.636 120.400 0.416 0.000 2.727 292 D HA 0.215 4.860 4.640 0.009 0.000 0.264 292 D C 0.694 177.200 176.300 0.345 0.000 1.101 292 D CA -0.759 53.445 54.000 0.340 0.000 1.122 292 D CB 0.779 41.681 40.800 0.170 0.000 1.390 292 D HN 0.270 nan 8.370 nan 0.000 0.606 293 V N -0.191 119.882 119.914 0.265 0.000 2.324 293 V HA -0.248 3.878 4.120 0.009 0.000 0.250 293 V C 2.531 178.742 176.094 0.194 0.000 1.060 293 V CA 2.687 65.130 62.300 0.239 0.000 1.042 293 V CB -1.058 30.866 31.823 0.169 0.000 0.650 293 V HN 0.854 nan 8.190 nan 0.000 0.450 294 T N -1.128 113.521 114.554 0.160 0.000 2.995 294 T HA -0.150 4.206 4.350 0.009 0.000 0.269 294 T C 1.496 176.282 174.700 0.144 0.000 1.091 294 T CA 1.436 63.613 62.100 0.129 0.000 1.128 294 T CB -0.370 68.556 68.868 0.098 0.000 0.891 294 T HN 0.543 nan 8.240 nan 0.000 0.492 295 D N 0.500 121.012 120.400 0.188 0.000 2.162 295 D HA 0.014 4.660 4.640 0.009 0.000 0.203 295 D C 2.200 178.613 176.300 0.189 0.000 0.967 295 D CA 0.735 54.860 54.000 0.209 0.000 0.840 295 D CB -0.246 40.739 40.800 0.307 0.000 0.972 295 D HN 0.328 nan 8.370 nan 0.000 0.482 296 V N 0.672 120.702 119.914 0.194 0.000 2.548 296 V HA -0.142 3.984 4.120 0.009 0.000 0.249 296 V C 2.485 178.682 176.094 0.172 0.000 1.055 296 V CA 1.523 63.915 62.300 0.154 0.000 1.065 296 V CB -0.347 31.567 31.823 0.152 0.000 0.681 296 V HN 0.164 nan 8.190 nan 0.000 0.462 297 S N -0.535 115.260 115.700 0.157 0.000 2.428 297 S HA -0.148 4.328 4.470 0.009 0.000 0.230 297 S C 1.875 176.535 174.600 0.100 0.000 1.014 297 S CA 1.198 59.476 58.200 0.131 0.000 0.957 297 S CB -0.207 63.060 63.200 0.112 0.000 0.784 297 S HN 0.577 nan 8.310 nan 0.000 0.499 298 K N 0.069 120.532 120.400 0.104 0.000 2.458 298 K HA 0.328 4.653 4.320 0.009 0.000 0.194 298 K C 1.054 177.700 176.600 0.076 0.000 1.024 298 K CA 0.446 56.782 56.287 0.082 0.000 1.108 298 K CB -0.062 32.492 32.500 0.090 0.000 0.846 298 K HN 0.366 nan 8.250 nan 0.000 0.518 299 A N -0.345 122.529 122.820 0.090 0.000 2.390 299 A HA 0.318 4.643 4.320 0.009 0.000 0.232 299 A C 1.035 178.612 177.584 -0.011 0.000 1.233 299 A CA 0.432 52.514 52.037 0.076 0.000 0.907 299 A CB 0.294 19.374 19.000 0.134 0.000 0.967 299 A HN 0.351 nan 8.150 nan 0.000 0.512 300 G N -0.712 108.059 108.800 -0.049 0.000 2.143 300 G HA2 -0.112 3.854 3.960 0.009 0.000 0.175 300 G HA3 -0.112 3.854 3.960 0.009 0.000 0.175 300 G C -0.308 174.381 174.900 -0.352 0.000 1.004 300 G CA -0.093 44.895 45.100 -0.188 0.000 0.671 300 G HN 0.581 nan 8.290 nan 0.000 0.512 301 H N 1.114 120.195 119.070 0.018 0.000 2.529 301 H HA 0.545 5.106 4.556 0.009 0.000 0.348 301 H C 0.874 176.219 175.328 0.029 0.000 1.079 301 H CA 0.329 56.388 56.048 0.019 0.000 1.198 301 H CB 1.664 31.441 29.762 0.026 0.000 1.521 301 H HN 0.413 nan 8.280 nan 0.000 0.514 302 T N -0.624 114.007 114.554 0.128 0.000 2.726 302 T HA 0.038 4.393 4.350 0.009 0.000 0.294 302 T C 1.353 176.113 174.700 0.099 0.000 1.013 302 T CA -0.731 61.422 62.100 0.087 0.000 0.996 302 T CB 0.879 69.779 68.868 0.054 0.000 1.016 302 T HN 0.322 nan 8.240 nan 0.000 0.529 303 L N 0.086 121.355 121.223 0.078 0.000 2.465 303 L HA 0.179 4.525 4.340 0.009 0.000 0.224 303 L C 2.503 179.413 176.870 0.067 0.000 1.145 303 L CA 1.393 56.280 54.840 0.078 0.000 0.834 303 L CB -1.132 40.967 42.059 0.067 0.000 0.944 303 L HN 0.935 nan 8.230 nan 0.000 0.451 304 E N -0.978 119.256 120.200 0.057 0.000 2.153 304 E HA -0.240 4.115 4.350 0.009 0.000 0.194 304 E C 1.817 178.445 176.600 0.045 0.000 0.988 304 E CA 1.252 57.678 56.400 0.045 0.000 0.811 304 E CB 0.056 29.777 29.700 0.036 0.000 0.746 304 E HN 0.444 nan 8.360 nan 0.000 0.466 305 L N -0.010 121.247 121.223 0.056 0.000 2.537 305 L HA 0.215 4.561 4.340 0.009 0.000 0.224 305 L C 1.713 178.609 176.870 0.043 0.000 1.065 305 L CA 0.603 55.467 54.840 0.040 0.000 0.860 305 L CB 0.140 42.223 42.059 0.040 0.000 1.086 305 L HN 0.131 nan 8.230 nan 0.000 0.482 306 I N -0.455 120.159 120.570 0.073 0.000 2.252 306 I HA -0.192 3.983 4.170 0.009 0.000 0.245 306 I C 2.428 178.615 176.117 0.115 0.000 1.102 306 I CA 1.118 62.483 61.300 0.109 0.000 1.385 306 I CB -0.310 37.772 38.000 0.137 0.000 1.064 306 I HN 0.351 nan 8.210 nan 0.000 0.414 307 E N 2.152 122.406 120.200 0.089 0.000 2.031 307 E HA -0.203 4.153 4.350 0.009 0.000 0.193 307 E C -0.588 176.056 176.600 0.073 0.000 0.994 307 E CA 1.775 58.223 56.400 0.079 0.000 0.800 307 E CB -1.092 28.645 29.700 0.061 0.000 0.752 307 E HN 0.284 nan 8.360 nan 0.000 0.447 308 P HA -0.112 nan 4.420 nan 0.000 0.223 308 P C 1.870 179.218 177.300 0.080 0.000 1.151 308 P CA 0.716 63.851 63.100 0.058 0.000 0.787 308 P CB -0.134 31.586 31.700 0.033 0.000 0.788 309 L N -0.062 121.208 121.223 0.078 0.000 2.027 309 L HA -0.060 4.285 4.340 0.009 0.000 0.206 309 L C 2.479 179.436 176.870 0.145 0.000 1.074 309 L CA 1.683 56.588 54.840 0.109 0.000 0.745 309 L CB -1.215 40.916 42.059 0.119 0.000 0.898 309 L HN -0.218 nan 8.230 nan 0.000 0.433 310 I N -0.769 119.869 120.570 0.114 0.000 2.252 310 I HA -0.252 3.924 4.170 0.009 0.000 0.245 310 I C 2.405 178.492 176.117 -0.049 0.000 1.102 310 I CA 0.861 62.166 61.300 0.008 0.000 1.385 310 I CB -0.410 37.654 38.000 0.107 0.000 1.064 310 I HN 0.199 nan 8.210 nan 0.000 0.414 311 K N 1.076 121.494 120.400 0.030 0.000 2.044 311 K HA -0.226 4.100 4.320 0.009 0.000 0.210 311 K C 1.968 178.565 176.600 -0.006 0.000 1.049 311 K CA 1.742 58.041 56.287 0.019 0.000 0.927 311 K CB -0.795 31.734 32.500 0.048 0.000 0.713 311 K HN 0.233 nan 8.250 nan 0.000 0.443 312 F N 1.465 121.355 119.950 -0.100 0.000 2.161 312 F HA -0.258 4.274 4.527 0.009 0.000 0.300 312 F C 1.925 177.609 175.800 -0.192 0.000 1.089 312 F CA 1.539 59.472 58.000 -0.111 0.000 1.282 312 F CB -0.044 38.907 39.000 -0.080 0.000 1.010 312 F HN 0.086 nan 8.300 nan 0.000 0.485 313 Q N 0.094 119.728 119.800 -0.277 0.000 2.167 313 Q HA -0.105 4.240 4.340 0.009 0.000 0.202 313 Q C 2.544 178.151 176.000 -0.655 0.000 0.970 313 Q CA 1.592 56.961 55.803 -0.724 0.000 0.855 313 Q CB -0.807 26.968 28.738 -1.605 0.000 0.911 313 Q HN 0.431 nan 8.270 nan 0.000 0.438 314 V N 0.104 119.790 119.914 -0.379 0.000 2.323 314 V HA -0.105 4.020 4.120 0.009 0.000 0.244 314 V C 2.315 178.319 176.094 -0.150 0.000 1.041 314 V CA 1.848 64.076 62.300 -0.121 0.000 1.025 314 V CB -1.113 30.700 31.823 -0.017 0.000 0.656 314 V HN 0.395 nan 8.190 nan 0.000 0.451 315 G N -0.146 108.533 108.800 -0.202 0.000 2.422 315 G HA2 -0.220 3.746 3.960 0.009 0.000 0.218 315 G HA3 -0.220 3.746 3.960 0.009 0.000 0.218 315 G C 1.564 176.309 174.900 -0.258 0.000 1.140 315 G CA 1.006 45.991 45.100 -0.191 0.000 0.775 315 G HN 0.438 nan 8.290 nan 0.000 0.545 316 L N 0.271 121.240 121.223 -0.424 0.000 2.217 316 L HA 0.262 4.608 4.340 0.009 0.000 0.211 316 L C 2.456 179.190 176.870 -0.227 0.000 1.107 316 L CA 1.791 56.385 54.840 -0.411 0.000 0.783 316 L CB -0.242 41.416 42.059 -0.668 0.000 0.919 316 L HN 0.150 nan 8.230 nan 0.000 0.442 317 K N -0.331 119.960 120.400 -0.181 0.000 2.103 317 K HA -0.079 4.247 4.320 0.009 0.000 0.204 317 K C 1.958 178.527 176.600 -0.051 0.000 1.052 317 K CA 1.158 57.401 56.287 -0.074 0.000 0.945 317 K CB -0.043 32.466 32.500 0.015 0.000 0.722 317 K HN 0.114 nan 8.250 nan 0.000 0.443 318 K N 0.686 121.048 120.400 -0.063 0.000 2.103 318 K HA -0.103 4.223 4.320 0.009 0.000 0.207 318 K C 2.022 178.603 176.600 -0.032 0.000 1.048 318 K CA 1.228 57.493 56.287 -0.038 0.000 0.930 318 K CB -0.392 32.083 32.500 -0.043 0.000 0.716 318 K HN 0.246 nan 8.250 nan 0.000 0.444 319 L N 0.574 121.761 121.223 -0.060 0.000 2.127 319 L HA -0.190 4.156 4.340 0.009 0.000 0.211 319 L C 0.048 176.910 176.870 -0.012 0.000 1.089 319 L CA 0.891 55.700 54.840 -0.052 0.000 0.757 319 L CB -0.885 41.120 42.059 -0.089 0.000 0.899 319 L HN 0.387 nan 8.230 nan 0.000 0.434 320 N N -0.438 118.256 118.700 -0.009 0.000 2.740 320 N HA -0.176 4.570 4.740 0.009 0.000 0.248 320 N C -0.423 175.118 175.510 0.052 0.000 1.062 320 N CA -0.161 52.904 53.050 0.026 0.000 0.704 320 N CB -1.425 37.094 38.487 0.053 0.000 0.968 320 N HN 0.214 nan 8.380 nan 0.000 0.547 321 L N 0.830 122.059 121.223 0.010 0.000 2.506 321 L HA 0.003 4.348 4.340 0.009 0.000 0.281 321 L C 1.335 178.266 176.870 0.101 0.000 1.228 321 L CA 0.363 55.212 54.840 0.015 0.000 0.850 321 L CB 0.148 42.211 42.059 0.007 0.000 1.110 321 L HN 0.307 nan 8.230 nan 0.000 0.496 322 H N 0.895 120.070 119.070 0.175 0.000 2.745 322 H HA -0.049 4.513 4.556 0.009 0.000 0.373 322 H C 0.750 176.110 175.328 0.053 0.000 1.226 322 H CA -0.314 55.812 56.048 0.130 0.000 1.435 322 H CB 1.008 30.916 29.762 0.243 0.000 1.461 322 H HN 0.652 nan 8.280 nan 0.000 0.616 323 E N 1.314 121.617 120.200 0.171 0.000 2.110 323 E HA -0.223 4.132 4.350 0.009 0.000 0.193 323 E C 1.191 177.802 176.600 0.018 0.000 0.988 323 E CA 1.291 57.738 56.400 0.078 0.000 0.804 323 E CB 0.185 29.934 29.700 0.081 0.000 0.745 323 E HN 0.609 nan 8.360 nan 0.000 0.458 324 E N 0.666 120.854 120.200 -0.021 0.000 2.110 324 E HA -0.188 4.168 4.350 0.009 0.000 0.193 324 E C 1.845 178.270 176.600 -0.291 0.000 0.988 324 E CA 1.531 57.798 56.400 -0.221 0.000 0.804 324 E CB -0.008 29.393 29.700 -0.499 0.000 0.745 324 E HN 0.386 nan 8.360 nan 0.000 0.458 325 E N -0.712 119.366 120.200 -0.202 0.000 2.112 325 E HA -0.168 4.188 4.350 0.009 0.000 0.190 325 E C 1.899 178.469 176.600 -0.049 0.000 0.979 325 E CA 0.935 57.260 56.400 -0.125 0.000 0.814 325 E CB -0.119 29.570 29.700 -0.019 0.000 0.762 325 E HN 0.317 nan 8.360 nan 0.000 0.460 326 H N 0.970 119.967 119.070 -0.122 0.000 2.353 326 H HA -0.107 4.454 4.556 0.009 0.000 0.300 326 H C 2.060 177.272 175.328 -0.194 0.000 1.090 326 H CA 1.910 57.865 56.048 -0.155 0.000 1.327 326 H CB -0.126 29.524 29.762 -0.186 0.000 1.383 326 H HN 0.103 nan 8.280 nan 0.000 0.508 327 V N -1.243 118.515 119.914 -0.259 0.000 2.548 327 V HA -0.099 4.027 4.120 0.009 0.000 0.249 327 V C 2.403 178.460 176.094 -0.062 0.000 1.055 327 V CA 1.540 63.689 62.300 -0.252 0.000 1.065 327 V CB -0.820 30.939 31.823 -0.107 0.000 0.681 327 V HN 0.349 nan 8.190 nan 0.000 0.462 328 L N -0.670 120.505 121.223 -0.080 0.000 2.044 328 L HA -0.039 4.307 4.340 0.009 0.000 0.205 328 L C 2.572 179.423 176.870 -0.030 0.000 1.075 328 L CA 1.609 56.428 54.840 -0.034 0.000 0.747 328 L CB -0.600 41.431 42.059 -0.047 0.000 0.903 328 L HN 0.374 nan 8.230 nan 0.000 0.435 329 L N -0.238 120.940 121.223 -0.074 0.000 2.042 329 L HA -0.250 4.095 4.340 0.009 0.000 0.210 329 L C 2.482 179.312 176.870 -0.067 0.000 1.076 329 L CA 1.860 56.659 54.840 -0.070 0.000 0.749 329 L CB -0.353 41.656 42.059 -0.083 0.000 0.893 329 L HN 0.179 nan 8.230 nan 0.000 0.432 330 M N -1.378 118.145 119.600 -0.128 0.000 2.117 330 M HA -0.194 4.291 4.480 0.009 0.000 0.262 330 M C 2.275 178.624 176.300 0.082 0.000 1.065 330 M CA 1.793 57.040 55.300 -0.087 0.000 1.114 330 M CB -0.576 31.854 32.600 -0.283 0.000 1.361 330 M HN 0.445 nan 8.290 nan 0.000 0.408 331 A N 0.802 123.711 122.820 0.148 0.000 1.855 331 A HA -0.129 4.197 4.320 0.009 0.000 0.215 331 A C 2.038 179.645 177.584 0.037 0.000 1.191 331 A CA 1.446 53.536 52.037 0.089 0.000 0.613 331 A CB -0.960 18.047 19.000 0.013 0.000 0.829 331 A HN 0.457 nan 8.150 nan 0.000 0.442 332 I N -0.545 120.043 120.570 0.030 0.000 2.315 332 I HA -0.321 3.855 4.170 0.009 0.000 0.251 332 I C 2.625 178.757 176.117 0.025 0.000 1.125 332 I CA 1.252 62.570 61.300 0.030 0.000 1.392 332 I CB -0.457 37.558 38.000 0.026 0.000 1.065 332 I HN 0.576 nan 8.210 nan 0.000 0.424 333 C N 0.980 120.290 119.300 0.016 0.000 2.446 333 C HA -0.057 4.409 4.460 0.009 0.000 0.279 333 C C 2.636 177.639 174.990 0.022 0.000 1.366 333 C CA 0.408 59.432 59.018 0.010 0.000 1.763 333 C CB -0.848 26.890 27.740 -0.003 0.000 1.929 333 C HN 0.387 nan 8.230 nan 0.000 0.509 334 I N 1.519 122.109 120.570 0.032 0.000 2.162 334 I HA -0.058 4.118 4.170 0.009 0.000 0.238 334 I C 1.283 177.453 176.117 0.088 0.000 1.076 334 I CA 1.323 62.647 61.300 0.040 0.000 1.353 334 I CB -0.539 37.450 38.000 -0.017 0.000 1.063 334 I HN 0.241 nan 8.210 nan 0.000 0.408 335 V N -0.211 119.763 119.914 0.100 0.000 2.153 335 V HA 0.279 4.404 4.120 0.009 0.000 0.250 335 V C -0.068 176.069 176.094 0.071 0.000 1.334 335 V CA -0.328 62.045 62.300 0.121 0.000 1.249 335 V CB -0.780 31.127 31.823 0.140 0.000 1.371 335 V HN 0.141 nan 8.190 nan 0.000 0.498 336 S N 5.756 121.490 115.700 0.058 0.000 2.437 336 S HA 0.506 4.982 4.470 0.009 0.000 0.305 336 S C -1.664 172.955 174.600 0.032 0.000 1.109 336 S CA -0.867 57.356 58.200 0.039 0.000 1.099 336 S CB 2.012 65.229 63.200 0.028 0.000 1.004 336 S HN 0.480 nan 8.310 nan 0.000 0.475 337 P HA -0.134 nan 4.420 nan 0.000 0.216 337 P C 0.974 178.283 177.300 0.015 0.000 1.150 337 P CA 0.976 64.087 63.100 0.018 0.000 0.837 337 P CB 0.029 31.738 31.700 0.016 0.000 0.786 338 D N -1.694 118.715 120.400 0.015 0.000 2.363 338 D HA -0.070 4.576 4.640 0.009 0.000 0.226 338 D C 0.390 176.698 176.300 0.013 0.000 1.020 338 D CA 0.249 54.256 54.000 0.012 0.000 0.892 338 D CB -0.458 40.348 40.800 0.011 0.000 0.900 338 D HN -0.007 nan 8.370 nan 0.000 0.531 339 R N 2.299 122.809 120.500 0.016 0.000 2.538 339 R HA 0.106 4.451 4.340 0.009 0.000 0.282 339 R C -2.079 174.230 176.300 0.015 0.000 1.009 339 R CA -1.232 54.878 56.100 0.018 0.000 1.063 339 R CB -0.680 29.635 30.300 0.025 0.000 0.945 339 R HN 0.224 nan 8.270 nan 0.000 0.414 340 P HA 0.042 nan 4.420 nan 0.000 0.266 340 P C 0.570 177.878 177.300 0.013 0.000 1.215 340 P CA 0.446 63.554 63.100 0.014 0.000 0.763 340 P CB 0.673 32.383 31.700 0.016 0.000 0.806 341 G N 1.917 110.722 108.800 0.009 0.000 2.231 341 G HA2 -0.181 3.785 3.960 0.009 0.000 0.206 341 G HA3 -0.181 3.785 3.960 0.009 0.000 0.206 341 G C -0.077 174.824 174.900 0.002 0.000 0.996 341 G CA -0.291 44.813 45.100 0.006 0.000 0.645 341 G HN 0.497 nan 8.290 nan 0.000 0.498 342 V N 2.137 122.053 119.914 0.003 0.000 2.585 342 V HA 0.277 4.402 4.120 0.009 0.000 0.296 342 V C 1.308 177.398 176.094 -0.006 0.000 1.035 342 V CA 0.558 62.857 62.300 -0.003 0.000 1.084 342 V CB 1.605 33.429 31.823 0.002 0.000 0.953 342 V HN 0.362 nan 8.190 nan 0.000 0.483 343 Q N 1.857 121.648 119.800 -0.013 0.000 2.481 343 Q HA 0.078 4.424 4.340 0.009 0.000 0.219 343 Q C 0.891 176.881 176.000 -0.016 0.000 0.920 343 Q CA 0.368 56.163 55.803 -0.014 0.000 0.915 343 Q CB 0.086 28.814 28.738 -0.018 0.000 1.057 343 Q HN 0.809 nan 8.270 nan 0.000 0.581 344 D N 0.985 121.371 120.400 -0.023 0.000 3.134 344 D HA 0.255 4.901 4.640 0.009 0.000 0.248 344 D C 0.812 177.100 176.300 -0.020 0.000 1.273 344 D CA -0.103 53.882 54.000 -0.025 0.000 0.904 344 D CB 0.213 40.990 40.800 -0.038 0.000 1.089 344 D HN 0.127 nan 8.370 nan 0.000 0.478 345 A N 1.295 124.108 122.820 -0.011 0.000 1.978 345 A HA -0.185 4.141 4.320 0.009 0.000 0.220 345 A C 2.179 179.762 177.584 -0.002 0.000 1.170 345 A CA 1.015 53.050 52.037 -0.004 0.000 0.636 345 A CB -0.131 18.869 19.000 0.000 0.000 0.810 345 A HN 0.232 nan 8.150 nan 0.000 0.448 346 K N -0.640 119.757 120.400 -0.005 0.000 2.057 346 K HA -0.063 4.262 4.320 0.009 0.000 0.207 346 K C 1.903 178.500 176.600 -0.004 0.000 1.049 346 K CA 1.009 57.294 56.287 -0.003 0.000 0.931 346 K CB -0.443 32.054 32.500 -0.005 0.000 0.714 346 K HN 0.469 nan 8.250 nan 0.000 0.440 347 L N 1.458 122.674 121.223 -0.012 0.000 2.109 347 L HA -0.088 4.258 4.340 0.009 0.000 0.207 347 L C 2.117 178.980 176.870 -0.011 0.000 1.086 347 L CA 1.182 56.013 54.840 -0.016 0.000 0.760 347 L CB -0.497 41.545 42.059 -0.029 0.000 0.910 347 L HN -0.118 nan 8.230 nan 0.000 0.437 348 V N 0.223 120.130 119.914 -0.011 0.000 2.407 348 V HA -0.270 3.855 4.120 0.009 0.000 0.248 348 V C 2.544 178.650 176.094 0.019 0.000 1.055 348 V CA 1.910 64.213 62.300 0.004 0.000 1.049 348 V CB -0.532 31.294 31.823 0.005 0.000 0.662 348 V HN 0.506 nan 8.190 nan 0.000 0.455 349 E N 0.348 120.556 120.200 0.014 0.000 2.107 349 E HA -0.135 4.221 4.350 0.009 0.000 0.191 349 E C 2.234 178.846 176.600 0.020 0.000 0.982 349 E CA 1.021 57.433 56.400 0.020 0.000 0.809 349 E CB -0.198 29.511 29.700 0.015 0.000 0.756 349 E HN 0.549 nan 8.360 nan 0.000 0.459 350 A N 0.886 123.714 122.820 0.013 0.000 2.019 350 A HA -0.130 4.196 4.320 0.009 0.000 0.219 350 A C 2.048 179.643 177.584 0.019 0.000 1.164 350 A CA 1.051 53.095 52.037 0.012 0.000 0.644 350 A CB -0.452 18.550 19.000 0.005 0.000 0.805 350 A HN 0.334 nan 8.150 nan 0.000 0.449 351 I N -1.331 119.253 120.570 0.023 0.000 2.480 351 I HA -0.180 3.996 4.170 0.009 0.000 0.251 351 I C 2.684 178.826 176.117 0.042 0.000 1.124 351 I CA 1.282 62.602 61.300 0.034 0.000 1.444 351 I CB -0.305 37.721 38.000 0.044 0.000 1.098 351 I HN 0.471 nan 8.210 nan 0.000 0.428 352 Q N 1.030 120.857 119.800 0.044 0.000 2.119 352 Q HA -0.216 4.130 4.340 0.009 0.000 0.201 352 Q C 1.541 177.572 176.000 0.052 0.000 0.972 352 Q CA 1.582 57.414 55.803 0.050 0.000 0.847 352 Q CB 0.165 28.932 28.738 0.049 0.000 0.903 352 Q HN 0.401 nan 8.270 nan 0.000 0.433 353 D N 0.047 120.472 120.400 0.043 0.000 2.117 353 D HA -0.158 4.487 4.640 0.009 0.000 0.198 353 D C 1.819 178.141 176.300 0.036 0.000 0.982 353 D CA 0.985 55.009 54.000 0.040 0.000 0.828 353 D CB -0.152 40.665 40.800 0.028 0.000 0.967 353 D HN 0.217 nan 8.370 nan 0.000 0.464 354 R N 0.182 120.702 120.500 0.033 0.000 2.092 354 R HA -0.019 4.327 4.340 0.009 0.000 0.231 354 R C 2.297 178.621 176.300 0.040 0.000 1.119 354 R CA 0.718 56.836 56.100 0.031 0.000 0.970 354 R CB -0.136 30.181 30.300 0.028 0.000 0.864 354 R HN 0.161 nan 8.270 nan 0.000 0.440 355 L N -0.507 120.743 121.223 0.045 0.000 2.044 355 L HA -0.100 4.245 4.340 0.009 0.000 0.205 355 L C 2.616 179.526 176.870 0.067 0.000 1.075 355 L CA 1.296 56.165 54.840 0.048 0.000 0.747 355 L CB -0.585 41.499 42.059 0.041 0.000 0.903 355 L HN 0.245 nan 8.230 nan 0.000 0.435 356 S N 0.458 116.208 115.700 0.083 0.000 2.353 356 S HA -0.181 4.295 4.470 0.009 0.000 0.222 356 S C 1.805 176.455 174.600 0.084 0.000 1.035 356 S CA 1.711 59.994 58.200 0.139 0.000 1.025 356 S CB -0.260 63.035 63.200 0.159 0.000 0.902 356 S HN 0.428 nan 8.310 nan 0.000 0.440 357 N N 0.708 119.427 118.700 0.031 0.000 2.443 357 N HA -0.029 4.717 4.740 0.009 0.000 0.184 357 N C 1.528 177.047 175.510 0.015 0.000 1.037 357 N CA 1.315 54.357 53.050 -0.013 0.000 0.896 357 N CB -0.812 37.670 38.487 -0.008 0.000 0.959 357 N HN 0.472 nan 8.380 nan 0.000 0.442 358 T N 0.822 115.405 114.554 0.049 0.000 2.896 358 T HA 0.003 4.358 4.350 0.009 0.000 0.263 358 T C 1.906 176.672 174.700 0.110 0.000 1.050 358 T CA 0.183 62.328 62.100 0.075 0.000 1.140 358 T CB -0.099 68.811 68.868 0.070 0.000 0.877 358 T HN 0.076 nan 8.240 nan 0.000 0.457 359 L N 1.443 122.730 121.223 0.106 0.000 2.056 359 L HA -0.034 4.311 4.340 0.009 0.000 0.207 359 L C 2.411 179.379 176.870 0.163 0.000 1.078 359 L CA 1.726 56.655 54.840 0.149 0.000 0.749 359 L CB -0.738 41.437 42.059 0.192 0.000 0.901 359 L HN 0.220 nan 8.230 nan 0.000 0.433 360 Q N -1.164 118.652 119.800 0.026 0.000 2.061 360 Q HA -0.202 4.144 4.340 0.009 0.000 0.204 360 Q C 1.968 177.962 176.000 -0.010 0.000 0.984 360 Q CA 2.302 58.027 55.803 -0.130 0.000 0.846 360 Q CB -0.515 28.006 28.738 -0.361 0.000 0.902 360 Q HN 0.526 nan 8.270 nan 0.000 0.421 361 T N 0.210 114.780 114.554 0.028 0.000 2.867 361 T HA -0.170 4.185 4.350 0.009 0.000 0.268 361 T C 1.448 176.208 174.700 0.101 0.000 1.057 361 T CA 1.104 63.233 62.100 0.047 0.000 1.136 361 T CB -0.367 68.530 68.868 0.049 0.000 0.874 361 T HN 0.345 nan 8.240 nan 0.000 0.466 362 Y N 1.710 122.037 120.300 0.046 0.000 2.200 362 Y HA -0.037 4.519 4.550 0.010 0.000 0.290 362 Y C 1.959 177.926 175.900 0.112 0.000 1.137 362 Y CA 0.930 59.080 58.100 0.084 0.000 1.163 362 Y CB -0.420 38.102 38.460 0.102 0.000 0.988 362 Y HN 0.158 nan 8.280 nan 0.000 0.518 363 I N -0.070 120.671 120.570 0.285 0.000 2.361 363 I HA -0.305 3.871 4.170 0.009 0.000 0.251 363 I C 2.301 178.473 176.117 0.092 0.000 1.133 363 I CA 0.936 62.352 61.300 0.195 0.000 1.413 363 I CB -0.387 37.678 38.000 0.109 0.000 1.073 363 I HN 0.200 nan 8.210 nan 0.000 0.424 364 R N 0.449 120.977 120.500 0.046 0.000 2.062 364 R HA -0.097 4.249 4.340 0.009 0.000 0.231 364 R C 2.360 178.659 176.300 -0.002 0.000 1.136 364 R CA 1.734 57.845 56.100 0.019 0.000 0.948 364 R CB -1.073 29.229 30.300 0.004 0.000 0.845 364 R HN 0.398 nan 8.270 nan 0.000 0.430 365 C N 0.303 119.575 119.300 -0.046 0.000 2.522 365 C HA 0.137 4.603 4.460 0.009 0.000 0.280 365 C C 2.586 177.496 174.990 -0.133 0.000 1.303 365 C CA 0.109 59.080 59.018 -0.077 0.000 1.709 365 C CB -0.418 27.273 27.740 -0.082 0.000 2.071 365 C HN 0.394 nan 8.230 nan 0.000 0.492 366 R N -0.175 120.153 120.500 -0.288 0.000 2.189 366 R HA 0.096 4.442 4.340 0.009 0.000 0.203 366 R C 0.381 176.620 176.300 -0.102 0.000 1.012 366 R CA 0.445 56.307 56.100 -0.395 0.000 1.015 366 R CB -0.550 29.049 30.300 -1.169 0.000 0.938 366 R HN 0.635 nan 8.270 nan 0.000 0.472 367 H N 3.014 122.056 119.070 -0.046 0.000 2.641 367 H HA 0.233 4.795 4.556 0.009 0.000 0.295 367 H C -2.195 173.173 175.328 0.066 0.000 1.070 367 H CA -1.952 54.182 56.048 0.143 0.000 1.257 367 H CB 1.190 31.000 29.762 0.080 0.000 1.393 367 H HN -0.077 nan 8.280 nan 0.000 0.464 368 P HA 0.160 nan 4.420 nan 0.000 0.276 368 P C -2.796 174.594 177.300 0.150 0.000 1.244 368 P CA -1.779 61.375 63.100 0.090 0.000 0.801 368 P CB 1.059 32.772 31.700 0.022 0.000 1.006 369 P HA 0.181 nan 4.420 nan 0.000 0.274 369 P C -1.547 175.802 177.300 0.081 0.000 1.246 369 P CA -1.196 61.972 63.100 0.114 0.000 0.795 369 P CB -0.578 31.170 31.700 0.079 0.000 1.006 370 P HA 0.010 nan 4.420 nan 0.000 0.231 370 P C 1.550 178.935 177.300 0.141 0.000 1.168 370 P CA 0.773 63.922 63.100 0.082 0.000 0.779 370 P CB -0.509 31.211 31.700 0.034 0.000 0.844 371 G N 1.268 110.178 108.800 0.182 0.000 2.586 371 G HA2 -0.192 3.774 3.960 0.009 0.000 0.215 371 G HA3 -0.192 3.774 3.960 0.009 0.000 0.215 371 G C 1.485 176.495 174.900 0.184 0.000 1.128 371 G CA 0.949 46.207 45.100 0.263 0.000 0.774 371 G HN 0.489 nan 8.290 nan 0.000 0.543 372 S N -0.822 115.002 115.700 0.206 0.000 2.548 372 S HA 0.077 4.553 4.470 0.009 0.000 0.215 372 S C 0.879 175.492 174.600 0.023 0.000 0.976 372 S CA -0.412 57.805 58.200 0.029 0.000 0.908 372 S CB -0.163 63.141 63.200 0.174 0.000 0.781 372 S HN 0.463 nan 8.310 nan 0.000 0.519 373 H N 2.924 121.992 119.070 -0.004 0.000 3.091 373 H HA 0.180 4.741 4.556 0.009 0.000 0.289 373 H C 0.638 175.958 175.328 -0.014 0.000 0.995 373 H CA 0.986 57.034 56.048 -0.001 0.000 1.461 373 H CB -0.321 29.447 29.762 0.008 0.000 1.510 373 H HN 0.361 nan 8.280 nan 0.000 0.546 374 Q N 2.321 121.866 119.800 -0.425 0.000 2.439 374 Q HA -0.283 4.062 4.340 0.009 0.000 0.247 374 Q C 1.288 177.195 176.000 -0.156 0.000 0.899 374 Q CA 0.677 56.279 55.803 -0.335 0.000 1.201 374 Q CB -1.116 27.320 28.738 -0.504 0.000 1.608 374 Q HN 0.667 nan 8.270 nan 0.000 0.563 375 L N -0.299 120.849 121.223 -0.125 0.000 2.081 375 L HA -0.208 4.137 4.340 0.009 0.000 0.212 375 L C 1.889 178.717 176.870 -0.071 0.000 1.080 375 L CA 2.589 57.348 54.840 -0.135 0.000 0.754 375 L CB -0.512 41.392 42.059 -0.258 0.000 0.893 375 L HN 0.450 nan 8.230 nan 0.000 0.433 376 Y N -0.083 120.146 120.300 -0.119 0.000 2.163 376 Y HA -0.139 4.416 4.550 0.009 0.000 0.288 376 Y C 2.401 178.260 175.900 -0.068 0.000 1.136 376 Y CA 1.805 59.858 58.100 -0.078 0.000 1.147 376 Y CB -0.585 37.843 38.460 -0.053 0.000 0.987 376 Y HN 0.215 nan 8.280 nan 0.000 0.509 377 A N 0.506 123.320 122.820 -0.010 0.000 1.978 377 A HA -0.212 4.114 4.320 0.009 0.000 0.220 377 A C 2.156 179.649 177.584 -0.151 0.000 1.170 377 A CA 2.030 54.016 52.037 -0.085 0.000 0.636 377 A CB -0.551 18.438 19.000 -0.018 0.000 0.810 377 A HN 0.565 nan 8.150 nan 0.000 0.448 378 K N -1.037 119.281 120.400 -0.137 0.000 2.155 378 K HA 0.053 4.378 4.320 0.009 0.000 0.203 378 K C 1.986 178.498 176.600 -0.146 0.000 1.052 378 K CA 1.314 57.528 56.287 -0.122 0.000 0.948 378 K CB -0.211 32.225 32.500 -0.105 0.000 0.728 378 K HN 0.516 nan 8.250 nan 0.000 0.448 379 M N 0.485 119.967 119.600 -0.198 0.000 2.156 379 M HA -0.092 4.393 4.480 0.009 0.000 0.264 379 M C 1.905 178.078 176.300 -0.212 0.000 1.067 379 M CA 1.097 56.279 55.300 -0.196 0.000 1.131 379 M CB -0.140 32.333 32.600 -0.212 0.000 1.368 379 M HN 0.045 nan 8.290 nan 0.000 0.416 380 I N 0.348 120.716 120.570 -0.337 0.000 2.315 380 I HA -0.234 3.942 4.170 0.009 0.000 0.248 380 I C 2.434 178.473 176.117 -0.131 0.000 1.117 380 I CA 1.472 62.606 61.300 -0.277 0.000 1.404 380 I CB -1.365 36.412 38.000 -0.371 0.000 1.071 380 I HN 0.345 nan 8.210 nan 0.000 0.419 381 Q N 1.541 121.275 119.800 -0.111 0.000 2.226 381 Q HA -0.173 4.173 4.340 0.009 0.000 0.204 381 Q C 1.973 177.976 176.000 0.005 0.000 0.975 381 Q CA 1.561 57.335 55.803 -0.048 0.000 0.866 381 Q CB -0.038 28.672 28.738 -0.047 0.000 0.915 381 Q HN 0.216 nan 8.270 nan 0.000 0.440 382 K N -0.168 120.241 120.400 0.014 0.000 2.217 382 K HA 0.024 4.350 4.320 0.009 0.000 0.202 382 K C 1.907 178.624 176.600 0.195 0.000 1.051 382 K CA 0.624 57.006 56.287 0.159 0.000 0.952 382 K CB -0.124 32.426 32.500 0.084 0.000 0.736 382 K HN 0.333 nan 8.250 nan 0.000 0.453 383 L N 0.285 121.543 121.223 0.058 0.000 2.217 383 L HA -0.059 4.287 4.340 0.009 0.000 0.211 383 L C 2.328 179.197 176.870 -0.001 0.000 1.107 383 L CA 0.783 55.634 54.840 0.019 0.000 0.783 383 L CB -0.469 41.580 42.059 -0.018 0.000 0.919 383 L HN 0.041 nan 8.230 nan 0.000 0.442 384 A N -0.320 122.503 122.820 0.005 0.000 2.016 384 A HA -0.147 4.179 4.320 0.009 0.000 0.217 384 A C 1.812 179.395 177.584 -0.002 0.000 1.162 384 A CA 1.300 53.335 52.037 -0.003 0.000 0.662 384 A CB -0.227 18.771 19.000 -0.003 0.000 0.812 384 A HN 0.300 nan 8.150 nan 0.000 0.450 385 D N 0.223 120.641 120.400 0.029 0.000 2.149 385 D HA -0.051 4.594 4.640 0.009 0.000 0.201 385 D C 1.895 178.120 176.300 -0.124 0.000 0.972 385 D CA 0.769 54.779 54.000 0.017 0.000 0.835 385 D CB -0.275 40.638 40.800 0.187 0.000 0.966 385 D HN 0.436 nan 8.370 nan 0.000 0.476 386 L N 0.624 121.741 121.223 -0.176 0.000 2.093 386 L HA -0.094 4.251 4.340 0.009 0.000 0.208 386 L C 2.419 179.190 176.870 -0.165 0.000 1.085 386 L CA 0.733 55.402 54.840 -0.285 0.000 0.755 386 L CB -0.183 41.735 42.059 -0.235 0.000 0.904 386 L HN -0.096 nan 8.230 nan 0.000 0.435 387 R N -0.576 119.868 120.500 -0.093 0.000 2.120 387 R HA -0.128 4.218 4.340 0.009 0.000 0.234 387 R C 2.481 178.748 176.300 -0.055 0.000 1.123 387 R CA 1.430 57.495 56.100 -0.058 0.000 0.975 387 R CB -0.982 29.298 30.300 -0.033 0.000 0.866 387 R HN 0.287 nan 8.270 nan 0.000 0.446 388 S N 0.546 116.209 115.700 -0.063 0.000 2.362 388 S HA 0.046 4.522 4.470 0.009 0.000 0.221 388 S C 2.049 176.611 174.600 -0.065 0.000 1.032 388 S CA 0.391 58.562 58.200 -0.049 0.000 0.973 388 S CB -0.033 63.146 63.200 -0.035 0.000 0.849 388 S HN 0.190 nan 8.310 nan 0.000 0.465 389 L N 2.006 123.157 121.223 -0.119 0.000 2.083 389 L HA -0.105 4.241 4.340 0.009 0.000 0.209 389 L C 2.661 179.470 176.870 -0.102 0.000 1.083 389 L CA 1.328 56.084 54.840 -0.139 0.000 0.752 389 L CB -0.707 41.190 42.059 -0.270 0.000 0.899 389 L HN 0.403 nan 8.230 nan 0.000 0.433 390 N N 0.555 119.189 118.700 -0.111 0.000 2.188 390 N HA -0.234 4.512 4.740 0.009 0.000 0.184 390 N C 1.783 177.300 175.510 0.012 0.000 1.018 390 N CA 1.528 54.538 53.050 -0.067 0.000 0.858 390 N CB 0.139 38.581 38.487 -0.075 0.000 0.989 390 N HN 0.381 nan 8.380 nan 0.000 0.426 391 E N -0.029 120.167 120.200 -0.006 0.000 2.150 391 E HA -0.154 4.202 4.350 0.009 0.000 0.193 391 E C 1.401 178.009 176.600 0.013 0.000 0.985 391 E CA 0.931 57.335 56.400 0.006 0.000 0.814 391 E CB -0.023 29.675 29.700 -0.003 0.000 0.752 391 E HN 0.230 nan 8.360 nan 0.000 0.466 392 E N -0.594 119.613 120.200 0.011 0.000 2.371 392 E HA -0.132 4.224 4.350 0.009 0.000 0.194 392 E C 1.583 178.202 176.600 0.032 0.000 1.012 392 E CA 0.679 57.088 56.400 0.015 0.000 0.860 392 E CB -0.089 29.616 29.700 0.009 0.000 0.811 392 E HN 0.417 nan 8.360 nan 0.000 0.502 393 H N -0.337 118.693 119.070 -0.067 0.000 2.276 393 H HA -0.030 4.532 4.556 0.009 0.000 0.307 393 H C 1.888 177.192 175.328 -0.041 0.000 1.061 393 H CA 1.913 57.908 56.048 -0.089 0.000 1.336 393 H CB -0.257 29.383 29.762 -0.204 0.000 1.396 393 H HN 0.257 nan 8.280 nan 0.000 0.503 394 S N 0.334 115.977 115.700 -0.095 0.000 2.465 394 S HA -0.155 4.321 4.470 0.009 0.000 0.241 394 S C 2.098 176.686 174.600 -0.020 0.000 1.000 394 S CA 1.508 59.653 58.200 -0.092 0.000 0.964 394 S CB -0.240 62.983 63.200 0.039 0.000 0.763 394 S HN 0.455 nan 8.310 nan 0.000 0.512 395 K N 1.059 121.444 120.400 -0.025 0.000 2.044 395 K HA 0.046 4.372 4.320 0.009 0.000 0.204 395 K C 2.449 179.036 176.600 -0.022 0.000 1.045 395 K CA 0.894 57.176 56.287 -0.009 0.000 0.951 395 K CB -0.293 32.205 32.500 -0.005 0.000 0.738 395 K HN 0.450 nan 8.250 nan 0.000 0.443 396 Q N -0.551 119.233 119.800 -0.027 0.000 2.488 396 Q HA -0.159 4.187 4.340 0.009 0.000 0.211 396 Q C 1.459 177.437 176.000 -0.036 0.000 0.967 396 Q CA 0.822 56.617 55.803 -0.013 0.000 0.926 396 Q CB 0.050 28.824 28.738 0.059 0.000 0.992 396 Q HN 0.431 nan 8.270 nan 0.000 0.506 397 Y N -0.087 120.076 120.300 -0.229 0.000 2.269 397 Y HA 0.040 4.596 4.550 0.009 0.000 0.294 397 Y C 1.788 177.613 175.900 -0.126 0.000 1.120 397 Y CA 1.050 58.998 58.100 -0.252 0.000 1.159 397 Y CB 0.202 38.371 38.460 -0.485 0.000 1.024 397 Y HN -0.061 nan 8.280 nan 0.000 0.532 398 R N -0.756 119.698 120.500 -0.076 0.000 2.152 398 R HA -0.143 4.203 4.340 0.009 0.000 0.232 398 R C 2.478 178.718 176.300 -0.099 0.000 1.117 398 R CA 1.336 57.383 56.100 -0.089 0.000 0.981 398 R CB -0.376 29.933 30.300 0.015 0.000 0.870 398 R HN 0.254 nan 8.270 nan 0.000 0.451 399 S N 0.396 116.033 115.700 -0.106 0.000 2.470 399 S HA -0.006 4.469 4.470 0.009 0.000 0.225 399 S C 1.614 176.155 174.600 -0.098 0.000 1.006 399 S CA 0.190 58.337 58.200 -0.089 0.000 0.934 399 S CB 0.122 63.261 63.200 -0.100 0.000 0.778 399 S HN 0.185 nan 8.310 nan 0.000 0.517 400 L N 1.964 123.067 121.223 -0.200 0.000 2.418 400 L HA 0.266 4.612 4.340 0.009 0.000 0.218 400 L C 1.959 178.665 176.870 -0.274 0.000 1.125 400 L CA 1.604 56.300 54.840 -0.239 0.000 0.835 400 L CB -0.250 41.626 42.059 -0.305 0.000 0.953 400 L HN 0.447 nan 8.230 nan 0.000 0.454 401 S N -2.468 113.017 115.700 -0.357 0.000 2.511 401 S HA -0.024 4.451 4.470 0.009 0.000 0.214 401 S C 1.836 176.356 174.600 -0.135 0.000 0.997 401 S CA -0.034 57.964 58.200 -0.337 0.000 0.908 401 S CB -0.955 61.902 63.200 -0.572 0.000 0.803 401 S HN 0.378 nan 8.310 nan 0.000 0.504 402 F N 2.521 122.360 119.950 -0.184 0.000 2.202 402 F HA 0.068 4.600 4.527 0.010 0.000 0.301 402 F C 1.219 176.963 175.800 -0.093 0.000 1.082 402 F CA 1.026 58.957 58.000 -0.116 0.000 1.313 402 F CB -0.095 38.847 39.000 -0.097 0.000 1.024 402 F HN 0.267 nan 8.300 nan 0.000 0.495 403 Q N 1.647 121.411 119.800 -0.061 0.000 2.361 403 Q HA 0.139 4.485 4.340 0.009 0.000 0.250 403 Q C -1.966 173.946 176.000 -0.147 0.000 1.023 403 Q CA -1.986 53.742 55.803 -0.126 0.000 0.915 403 Q CB 1.304 30.035 28.738 -0.011 0.000 1.238 403 Q HN 0.048 nan 8.270 nan 0.000 0.451 404 P HA -0.185 nan 4.420 nan 0.000 0.226 404 P C 0.291 177.541 177.300 -0.085 0.000 1.146 404 P CA 1.091 64.112 63.100 -0.132 0.000 0.773 404 P CB 0.256 31.873 31.700 -0.138 0.000 0.772 405 E N -0.872 119.284 120.200 -0.074 0.000 2.230 405 E HA -0.104 4.251 4.350 0.009 0.000 0.192 405 E C 1.527 178.102 176.600 -0.041 0.000 0.987 405 E CA 0.538 56.910 56.400 -0.048 0.000 0.841 405 E CB -0.064 29.614 29.700 -0.038 0.000 0.783 405 E HN 0.122 nan 8.360 nan 0.000 0.481 406 N N 0.346 119.013 118.700 -0.054 0.000 2.220 406 N HA -0.105 4.640 4.740 0.009 0.000 0.182 406 N C 1.865 177.344 175.510 -0.051 0.000 1.023 406 N CA 1.422 54.439 53.050 -0.054 0.000 0.856 406 N CB -0.304 38.136 38.487 -0.077 0.000 0.997 406 N HN 0.132 nan 8.380 nan 0.000 0.429 407 S N 0.128 115.785 115.700 -0.071 0.000 2.595 407 S HA -0.017 4.459 4.470 0.009 0.000 0.235 407 S C 1.655 176.242 174.600 -0.021 0.000 0.974 407 S CA 0.421 58.591 58.200 -0.050 0.000 0.942 407 S CB -0.227 62.928 63.200 -0.075 0.000 0.766 407 S HN 0.273 nan 8.310 nan 0.000 0.536 408 M N 0.145 119.729 119.600 -0.025 0.000 2.509 408 M HA 0.228 4.714 4.480 0.009 0.000 0.250 408 M C 0.966 177.265 176.300 -0.003 0.000 1.132 408 M CA 0.478 55.769 55.300 -0.015 0.000 1.080 408 M CB 0.186 32.773 32.600 -0.022 0.000 1.408 408 M HN 0.062 nan 8.290 nan 0.000 0.484 409 K N 0.485 120.884 120.400 -0.001 0.000 2.356 409 K HA 0.260 4.586 4.320 0.009 0.000 0.195 409 K C 0.818 177.427 176.600 0.015 0.000 1.037 409 K CA 0.259 56.551 56.287 0.008 0.000 1.014 409 K CB 0.075 32.579 32.500 0.007 0.000 0.815 409 K HN 0.356 nan 8.250 nan 0.000 0.507 410 L N 1.312 122.551 121.223 0.026 0.000 2.464 410 L HA 0.085 4.431 4.340 0.009 0.000 0.224 410 L C 1.023 177.910 176.870 0.027 0.000 1.219 410 L CA -0.238 54.629 54.840 0.045 0.000 0.831 410 L CB 0.100 42.219 42.059 0.101 0.000 1.284 410 L HN 0.077 nan 8.230 nan 0.000 0.522 411 T N -4.016 110.552 114.554 0.024 0.000 2.945 411 T HA 0.346 4.702 4.350 0.009 0.000 0.286 411 T C -2.120 172.586 174.700 0.009 0.000 1.025 411 T CA -1.960 60.143 62.100 0.005 0.000 1.039 411 T CB 1.687 70.543 68.868 -0.020 0.000 1.068 411 T HN 0.264 nan 8.240 nan 0.000 0.497 412 P HA -0.058 nan 4.420 nan 0.000 0.217 412 P C 1.505 178.791 177.300 -0.024 0.000 1.148 412 P CA 0.322 63.419 63.100 -0.004 0.000 0.828 412 P CB 0.020 31.715 31.700 -0.007 0.000 0.783 413 L N -0.710 120.486 121.223 -0.045 0.000 2.044 413 L HA -0.095 4.250 4.340 0.009 0.000 0.205 413 L C 2.195 178.979 176.870 -0.143 0.000 1.075 413 L CA 1.689 56.474 54.840 -0.093 0.000 0.747 413 L CB -1.131 40.867 42.059 -0.102 0.000 0.903 413 L HN -0.213 nan 8.230 nan 0.000 0.435 414 V N -0.136 119.720 119.914 -0.097 0.000 2.392 414 V HA -0.319 3.807 4.120 0.009 0.000 0.249 414 V C 2.530 178.639 176.094 0.025 0.000 1.059 414 V CA 2.071 64.329 62.300 -0.070 0.000 1.051 414 V CB -0.643 31.255 31.823 0.124 0.000 0.658 414 V HN 0.427 nan 8.190 nan 0.000 0.455 415 L N -0.268 121.001 121.223 0.077 0.000 2.027 415 L HA -0.167 4.179 4.340 0.009 0.000 0.206 415 L C 2.603 179.509 176.870 0.061 0.000 1.074 415 L CA 2.009 56.930 54.840 0.136 0.000 0.745 415 L CB -0.619 41.496 42.059 0.095 0.000 0.898 415 L HN 0.389 nan 8.230 nan 0.000 0.433 416 E N 0.087 120.279 120.200 -0.015 0.000 2.204 416 E HA -0.160 4.196 4.350 0.009 0.000 0.194 416 E C 2.035 178.586 176.600 -0.082 0.000 0.989 416 E CA 1.067 57.446 56.400 -0.036 0.000 0.824 416 E CB 0.287 29.958 29.700 -0.049 0.000 0.756 416 E HN 0.290 nan 8.360 nan 0.000 0.477 417 V N -0.155 119.640 119.914 -0.198 0.000 2.575 417 V HA -0.043 4.082 4.120 0.009 0.000 0.242 417 V C 1.268 177.192 176.094 -0.284 0.000 1.045 417 V CA 0.947 63.050 62.300 -0.327 0.000 1.065 417 V CB -0.213 31.249 31.823 -0.602 0.000 0.717 417 V HN 0.242 nan 8.190 nan 0.000 0.467 418 F N 1.087 120.976 119.950 -0.102 0.000 2.701 418 F HA 0.549 5.083 4.527 0.011 0.000 0.295 418 F C 1.293 177.064 175.800 -0.048 0.000 1.165 418 F CA 0.279 58.154 58.000 -0.207 0.000 1.399 418 F CB -0.165 38.453 39.000 -0.638 0.000 0.996 418 F HN 0.283 nan 8.300 nan 0.000 0.513 419 G N 1.255 110.149 108.800 0.156 0.000 2.731 419 G HA2 -0.223 3.742 3.960 0.009 0.000 0.686 419 G HA3 -0.223 3.742 3.960 0.009 0.000 0.686 419 G C -1.041 173.980 174.900 0.202 0.000 1.395 419 G CA -1.026 44.172 45.100 0.163 0.000 0.870 419 G HN 0.276 nan 8.290 nan 0.000 0.591 420 N N 0.000 118.776 118.700 0.127 0.000 1.763 420 N HA 0.000 4.746 4.740 0.009 0.000 0.220 420 N CA 0.000 53.110 53.050 0.100 0.000 0.885 420 N CB 0.000 38.523 38.487 0.059 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667