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 3opg_1_A DATA FIRST_RESID 148 DATA SEQUENCE DYVDHSETLQ KLVLLGVDLS KIEKHPEAAN LLLRLDFEKD IKQMLLFLKD DATA SEQUENCE VGIEDNQLGA FLTKNHAIFS EDLENLKTRV AYLHSKNFSK ADVAQMVRKA DATA SEQUENCE PFLLNFSVER LDNRLGFFQK ELELSVKKTR DLVVRLPRLL TGSLEPVKEN DATA SEQUENCE MKVYRLELGF KHNEIQHMIT RIPKMLTANK MKLTETFDFV HNVMSIPHHI DATA SEQUENCE IVKFPQVFNT RLFKVKERHL FLTYL 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 148 D HA 0.000 nan 4.640 nan 0.000 0.175 148 D C 0.000 176.365 176.300 0.108 0.000 2.045 148 D CA 0.000 54.042 54.000 0.071 0.000 0.868 148 D CB 0.000 40.845 40.800 0.075 0.000 0.688 149 Y N 1.805 122.108 120.300 0.005 0.000 2.224 149 Y HA 0.013 4.563 4.550 0.001 0.000 0.289 149 Y C 1.962 177.857 175.900 -0.007 0.000 1.146 149 Y CA 1.560 59.666 58.100 0.009 0.000 1.182 149 Y CB -0.361 38.105 38.460 0.010 0.000 0.983 149 Y HN 0.035 nan 8.280 nan 0.000 0.524 150 V N 0.409 120.445 119.914 0.203 0.000 2.407 150 V HA -0.226 3.894 4.120 0.001 0.000 0.248 150 V C 0.233 176.310 176.094 -0.028 0.000 1.055 150 V CA 1.727 64.069 62.300 0.070 0.000 1.049 150 V CB -0.670 31.157 31.823 0.008 0.000 0.662 150 V HN 0.299 nan 8.190 nan 0.000 0.455 151 D N -0.425 119.952 120.400 -0.039 0.000 2.312 151 D HA 0.365 5.006 4.640 0.001 0.000 0.248 151 D C -0.042 176.197 176.300 -0.103 0.000 1.086 151 D CA -0.218 53.696 54.000 -0.145 0.000 0.948 151 D CB 0.247 41.008 40.800 -0.066 0.000 1.162 151 D HN 0.617 nan 8.370 nan 0.000 0.446 152 H N -2.639 116.448 119.070 0.029 0.000 2.744 152 H HA 0.497 5.054 4.556 0.001 0.000 0.339 152 H C -0.953 174.380 175.328 0.008 0.000 1.004 152 H CA -0.875 55.182 56.048 0.015 0.000 1.257 152 H CB 0.988 30.759 29.762 0.014 0.000 1.552 152 H HN 0.194 nan 8.280 nan 0.000 0.522 153 S N 2.547 118.339 115.700 0.152 0.000 2.568 153 S HA 0.036 4.507 4.470 0.001 0.000 0.232 153 S C 0.931 175.567 174.600 0.062 0.000 0.975 153 S CA -0.087 58.170 58.200 0.096 0.000 0.949 153 S CB 0.231 63.466 63.200 0.058 0.000 0.829 153 S HN 0.836 nan 8.310 nan 0.000 0.479 154 E N 0.222 120.447 120.200 0.041 0.000 4.540 154 E HA -0.282 4.069 4.350 0.001 0.000 0.175 154 E C 1.122 177.710 176.600 -0.020 0.000 1.236 154 E CA 2.164 58.551 56.400 -0.021 0.000 2.396 154 E CB -1.851 27.837 29.700 -0.022 0.000 1.797 154 E HN 0.502 nan 8.360 nan 0.000 0.437 155 T N 1.184 115.760 114.554 0.038 0.000 2.708 155 T HA -0.109 4.242 4.350 0.001 0.000 0.266 155 T C 1.685 176.445 174.700 0.099 0.000 1.037 155 T CA 1.521 63.688 62.100 0.111 0.000 1.146 155 T CB -0.177 68.765 68.868 0.124 0.000 0.865 155 T HN 0.018 nan 8.240 nan 0.000 0.435 156 L N 1.775 123.037 121.223 0.065 0.000 2.093 156 L HA -0.066 4.274 4.340 0.001 0.000 0.208 156 L C 2.700 179.593 176.870 0.039 0.000 1.085 156 L CA 1.586 56.458 54.840 0.052 0.000 0.755 156 L CB -1.042 41.048 42.059 0.052 0.000 0.904 156 L HN 0.382 nan 8.230 nan 0.000 0.435 157 Q N -0.717 119.101 119.800 0.029 0.000 2.124 157 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 157 Q C 2.091 178.076 176.000 -0.025 0.000 0.977 157 Q CA 1.319 57.120 55.803 -0.004 0.000 0.850 157 Q CB -0.462 28.255 28.738 -0.035 0.000 0.901 157 Q HN 0.464 nan 8.270 nan 0.000 0.429 158 K N 0.817 121.189 120.400 -0.046 0.000 2.057 158 K HA -0.029 4.292 4.320 0.001 0.000 0.207 158 K C 2.260 178.886 176.600 0.043 0.000 1.049 158 K CA 0.863 57.100 56.287 -0.083 0.000 0.931 158 K CB -0.089 32.222 32.500 -0.316 0.000 0.714 158 K HN 0.147 nan 8.250 nan 0.000 0.440 159 L N 0.593 121.879 121.223 0.104 0.000 2.083 159 L HA -0.189 4.152 4.340 0.001 0.000 0.209 159 L C 2.270 179.179 176.870 0.065 0.000 1.083 159 L CA 1.040 55.955 54.840 0.124 0.000 0.752 159 L CB -0.506 41.622 42.059 0.115 0.000 0.899 159 L HN 0.036 nan 8.230 nan 0.000 0.433 160 V N 0.160 120.088 119.914 0.022 0.000 2.407 160 V HA -0.281 3.840 4.120 0.001 0.000 0.248 160 V C 2.426 178.523 176.094 0.005 0.000 1.055 160 V CA 1.445 63.741 62.300 -0.007 0.000 1.049 160 V CB -0.396 31.405 31.823 -0.037 0.000 0.662 160 V HN 0.366 nan 8.190 nan 0.000 0.455 161 L N -0.804 120.422 121.223 0.006 0.000 2.083 161 L HA -0.163 4.177 4.340 0.001 0.000 0.209 161 L C 2.358 179.243 176.870 0.025 0.000 1.083 161 L CA 1.376 56.218 54.840 0.005 0.000 0.752 161 L CB -0.476 41.575 42.059 -0.014 0.000 0.899 161 L HN 0.306 nan 8.230 nan 0.000 0.433 162 L N -0.407 120.845 121.223 0.049 0.000 2.275 162 L HA -0.078 4.263 4.340 0.001 0.000 0.215 162 L C 1.506 178.411 176.870 0.059 0.000 1.119 162 L CA 0.985 55.867 54.840 0.070 0.000 0.790 162 L CB -0.394 41.734 42.059 0.115 0.000 0.919 162 L HN 0.567 nan 8.230 nan 0.000 0.443 163 G N -0.843 107.984 108.800 0.046 0.000 2.148 163 G HA2 -0.213 3.747 3.960 0.001 0.000 0.203 163 G HA3 -0.213 3.747 3.960 0.001 0.000 0.203 163 G C 0.149 175.074 174.900 0.041 0.000 0.993 163 G CA -0.098 45.025 45.100 0.039 0.000 0.661 163 G HN 0.046 nan 8.290 nan 0.000 0.518 164 V N 1.351 121.295 119.914 0.049 0.000 2.572 164 V HA 0.367 4.487 4.120 0.001 0.000 0.291 164 V C 0.529 176.632 176.094 0.015 0.000 1.039 164 V CA 0.124 62.454 62.300 0.050 0.000 1.055 164 V CB 1.581 33.450 31.823 0.075 0.000 0.969 164 V HN 0.358 nan 8.190 nan 0.000 0.482 165 D N 4.161 124.574 120.400 0.021 0.000 2.380 165 D HA 0.222 4.862 4.640 0.001 0.000 0.230 165 D C 0.946 177.246 176.300 -0.000 0.000 1.154 165 D CA -0.129 53.872 54.000 0.001 0.000 0.859 165 D CB 0.982 41.800 40.800 0.030 0.000 1.045 165 D HN 0.437 nan 8.370 nan 0.000 0.495 166 L N 2.517 123.699 121.223 -0.068 0.000 2.265 166 L HA -0.170 4.170 4.340 0.001 0.000 0.215 166 L C 2.225 179.111 176.870 0.026 0.000 1.117 166 L CA 0.910 55.719 54.840 -0.052 0.000 0.782 166 L CB -0.486 41.470 42.059 -0.171 0.000 0.914 166 L HN 0.399 nan 8.230 nan 0.000 0.441 167 S N -0.589 115.147 115.700 0.059 0.000 2.382 167 S HA -0.149 4.321 4.470 0.001 0.000 0.228 167 S C 1.924 176.574 174.600 0.083 0.000 1.027 167 S CA 0.623 58.904 58.200 0.135 0.000 0.991 167 S CB -0.186 63.119 63.200 0.174 0.000 0.823 167 S HN 0.295 nan 8.310 nan 0.000 0.469 168 K N 1.290 121.734 120.400 0.073 0.000 2.057 168 K HA 0.130 4.451 4.320 0.001 0.000 0.206 168 K C 2.033 178.694 176.600 0.102 0.000 1.050 168 K CA 0.698 57.032 56.287 0.078 0.000 0.935 168 K CB -0.754 31.800 32.500 0.090 0.000 0.715 168 K HN 0.369 nan 8.250 nan 0.000 0.439 169 I N 1.927 122.562 120.570 0.108 0.000 2.361 169 I HA -0.188 3.983 4.170 0.001 0.000 0.251 169 I C 1.891 178.076 176.117 0.114 0.000 1.133 169 I CA 1.174 62.557 61.300 0.138 0.000 1.413 169 I CB -1.140 36.934 38.000 0.123 0.000 1.073 169 I HN 0.263 nan 8.210 nan 0.000 0.424 170 E N 0.925 121.167 120.200 0.070 0.000 2.204 170 E HA -0.204 4.146 4.350 0.001 0.000 0.195 170 E C 1.876 178.456 176.600 -0.032 0.000 0.990 170 E CA 0.715 57.138 56.400 0.039 0.000 0.821 170 E CB -0.141 29.593 29.700 0.055 0.000 0.750 170 E HN 0.541 nan 8.360 nan 0.000 0.477 171 K N 0.463 120.795 120.400 -0.112 0.000 2.362 171 K HA -0.069 4.252 4.320 0.001 0.000 0.200 171 K C 0.047 176.322 176.600 -0.541 0.000 1.046 171 K CA 0.726 56.816 56.287 -0.327 0.000 0.952 171 K CB -0.076 32.182 32.500 -0.403 0.000 0.753 171 K HN 0.273 nan 8.250 nan 0.000 0.466 172 H N -0.273 118.736 119.070 -0.102 0.000 2.718 172 H HA 0.142 4.698 4.556 0.001 0.000 0.295 172 H C -2.041 173.277 175.328 -0.016 0.000 1.051 172 H CA -2.033 53.965 56.048 -0.083 0.000 1.260 172 H CB 1.491 31.142 29.762 -0.184 0.000 1.403 172 H HN -0.122 nan 8.280 nan 0.000 0.488 173 P HA -0.168 nan 4.420 nan 0.000 0.216 173 P C 1.413 178.752 177.300 0.064 0.000 1.153 173 P CA 1.042 64.170 63.100 0.047 0.000 0.848 173 P CB 0.606 32.318 31.700 0.020 0.000 0.787 174 E N -0.463 119.784 120.200 0.077 0.000 2.072 174 E HA -0.097 4.254 4.350 0.001 0.000 0.191 174 E C 2.097 178.749 176.600 0.087 0.000 0.985 174 E CA 1.422 57.864 56.400 0.070 0.000 0.801 174 E CB -1.084 28.655 29.700 0.066 0.000 0.750 174 E HN 0.099 nan 8.360 nan 0.000 0.452 175 A N 1.237 124.135 122.820 0.130 0.000 1.933 175 A HA -0.082 4.238 4.320 0.001 0.000 0.218 175 A C 2.380 180.041 177.584 0.128 0.000 1.175 175 A CA 2.075 54.203 52.037 0.151 0.000 0.628 175 A CB -0.550 18.589 19.000 0.232 0.000 0.814 175 A HN 0.258 nan 8.150 nan 0.000 0.444 176 A N -0.011 122.879 122.820 0.116 0.000 1.930 176 A HA -0.170 4.151 4.320 0.001 0.000 0.217 176 A C 1.998 179.616 177.584 0.056 0.000 1.175 176 A CA 1.495 53.584 52.037 0.086 0.000 0.627 176 A CB -0.629 18.416 19.000 0.076 0.000 0.815 176 A HN 0.615 nan 8.150 nan 0.000 0.443 177 N N -0.439 118.290 118.700 0.049 0.000 2.188 177 N HA -0.137 4.604 4.740 0.001 0.000 0.184 177 N C 1.715 177.237 175.510 0.020 0.000 1.018 177 N CA 1.539 54.607 53.050 0.031 0.000 0.858 177 N CB -0.213 38.291 38.487 0.028 0.000 0.989 177 N HN 0.426 nan 8.380 nan 0.000 0.426 178 L N 1.152 122.391 121.223 0.027 0.000 2.056 178 L HA -0.070 4.270 4.340 0.001 0.000 0.207 178 L C 2.112 178.965 176.870 -0.027 0.000 1.078 178 L CA 1.096 55.941 54.840 0.009 0.000 0.749 178 L CB -0.555 41.521 42.059 0.030 0.000 0.901 178 L HN 0.052 nan 8.230 nan 0.000 0.433 179 L N -0.753 120.458 121.223 -0.020 0.000 2.083 179 L HA -0.190 4.151 4.340 0.001 0.000 0.209 179 L C 2.277 179.115 176.870 -0.055 0.000 1.083 179 L CA 1.674 56.469 54.840 -0.074 0.000 0.752 179 L CB -0.847 41.206 42.059 -0.010 0.000 0.899 179 L HN 0.365 nan 8.230 nan 0.000 0.433 180 L N -0.370 120.844 121.223 -0.015 0.000 2.131 180 L HA -0.173 4.167 4.340 0.001 0.000 0.210 180 L C 1.849 178.713 176.870 -0.011 0.000 1.092 180 L CA 1.527 56.364 54.840 -0.005 0.000 0.759 180 L CB -0.408 41.655 42.059 0.007 0.000 0.903 180 L HN 0.416 nan 8.230 nan 0.000 0.435 181 R N -0.641 119.847 120.500 -0.020 0.000 2.427 181 R HA 0.291 4.631 4.340 0.001 0.000 0.262 181 R C -0.061 176.218 176.300 -0.034 0.000 0.943 181 R CA -0.260 55.828 56.100 -0.019 0.000 1.081 181 R CB 0.392 30.684 30.300 -0.012 0.000 1.166 181 R HN 0.271 nan 8.270 nan 0.000 0.534 182 L N 1.315 122.501 121.223 -0.061 0.000 2.325 182 L HA 0.240 4.580 4.340 0.001 0.000 0.279 182 L C -0.157 176.680 176.870 -0.055 0.000 1.054 182 L CA -0.771 54.016 54.840 -0.090 0.000 0.804 182 L CB 1.278 43.221 42.059 -0.194 0.000 1.200 182 L HN -0.070 nan 8.230 nan 0.000 0.436 183 D N 0.732 121.111 120.400 -0.036 0.000 2.256 183 D HA 0.069 4.710 4.640 0.001 0.000 0.250 183 D C 0.565 176.884 176.300 0.032 0.000 1.093 183 D CA -0.156 53.854 54.000 0.017 0.000 0.882 183 D CB 1.018 41.830 40.800 0.021 0.000 1.185 183 D HN 0.348 nan 8.370 nan 0.000 0.437 184 F N 2.912 122.832 119.950 -0.050 0.000 2.102 184 F HA -0.100 4.428 4.527 0.001 0.000 0.298 184 F C 2.012 177.798 175.800 -0.022 0.000 1.105 184 F CA 1.476 59.449 58.000 -0.045 0.000 1.239 184 F CB 0.196 39.179 39.000 -0.028 0.000 0.991 184 F HN 0.504 nan 8.300 nan 0.000 0.474 185 E N 0.604 121.003 120.200 0.332 0.000 2.047 185 E HA -0.226 4.125 4.350 0.001 0.000 0.191 185 E C 2.225 178.852 176.600 0.045 0.000 0.987 185 E CA 1.518 58.040 56.400 0.204 0.000 0.799 185 E CB -0.257 29.541 29.700 0.163 0.000 0.752 185 E HN 0.324 nan 8.360 nan 0.000 0.449 186 K N -0.457 119.959 120.400 0.027 0.000 2.057 186 K HA -0.141 4.179 4.320 0.001 0.000 0.206 186 K C 0.872 177.447 176.600 -0.042 0.000 1.050 186 K CA 1.801 58.084 56.287 -0.006 0.000 0.935 186 K CB 0.149 32.649 32.500 -0.000 0.000 0.715 186 K HN 0.213 nan 8.250 nan 0.000 0.439 187 D N -0.757 119.591 120.400 -0.087 0.000 2.929 187 D HA 0.029 4.670 4.640 0.001 0.000 0.291 187 D C 2.011 178.217 176.300 -0.156 0.000 1.086 187 D CA 0.277 54.211 54.000 -0.110 0.000 0.971 187 D CB -0.059 40.668 40.800 -0.122 0.000 1.275 187 D HN 0.104 nan 8.370 nan 0.000 0.469 188 I N 1.842 122.228 120.570 -0.307 0.000 2.315 188 I HA -0.188 3.983 4.170 0.001 0.000 0.248 188 I C 2.574 178.474 176.117 -0.362 0.000 1.117 188 I CA 0.991 62.062 61.300 -0.382 0.000 1.404 188 I CB -0.029 37.583 38.000 -0.646 0.000 1.071 188 I HN -0.089 nan 8.210 nan 0.000 0.419 189 K N 1.216 121.300 120.400 -0.526 0.000 2.103 189 K HA -0.261 4.059 4.320 0.001 0.000 0.207 189 K C 2.180 178.723 176.600 -0.096 0.000 1.048 189 K CA 1.770 57.853 56.287 -0.341 0.000 0.930 189 K CB -0.107 32.294 32.500 -0.165 0.000 0.716 189 K HN 0.497 nan 8.250 nan 0.000 0.444 190 Q N 0.085 119.850 119.800 -0.058 0.000 2.084 190 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 190 Q C 2.115 178.142 176.000 0.044 0.000 0.978 190 Q CA 1.494 57.298 55.803 0.002 0.000 0.844 190 Q CB -0.462 28.272 28.738 -0.006 0.000 0.898 190 Q HN 0.272 nan 8.270 nan 0.000 0.426 191 M N 1.430 121.064 119.600 0.058 0.000 2.159 191 M HA -0.048 4.433 4.480 0.001 0.000 0.263 191 M C 1.901 178.280 176.300 0.132 0.000 1.063 191 M CA 1.490 56.852 55.300 0.102 0.000 1.110 191 M CB -0.176 32.520 32.600 0.160 0.000 1.374 191 M HN 0.256 nan 8.290 nan 0.000 0.411 192 L N -0.849 120.425 121.223 0.085 0.000 2.083 192 L HA -0.209 4.131 4.340 0.001 0.000 0.209 192 L C 2.346 179.244 176.870 0.047 0.000 1.083 192 L CA 1.141 56.018 54.840 0.060 0.000 0.752 192 L CB -0.995 41.093 42.059 0.048 0.000 0.899 192 L HN 0.363 nan 8.230 nan 0.000 0.433 193 L N -1.050 120.211 121.223 0.063 0.000 2.083 193 L HA -0.235 4.105 4.340 0.001 0.000 0.209 193 L C 2.582 179.489 176.870 0.060 0.000 1.083 193 L CA 1.254 56.126 54.840 0.053 0.000 0.752 193 L CB -0.533 41.562 42.059 0.061 0.000 0.899 193 L HN 0.174 nan 8.230 nan 0.000 0.433 194 F N 0.529 120.456 119.950 -0.039 0.000 2.146 194 F HA -0.193 4.335 4.527 0.001 0.000 0.298 194 F C 2.150 177.899 175.800 -0.083 0.000 1.096 194 F CA 1.430 59.401 58.000 -0.048 0.000 1.275 194 F CB -0.118 38.856 39.000 -0.043 0.000 1.008 194 F HN -0.133 nan 8.300 nan 0.000 0.480 195 L N 0.474 121.634 121.223 -0.105 0.000 2.046 195 L HA -0.223 4.118 4.340 0.001 0.000 0.208 195 L C 2.638 179.326 176.870 -0.304 0.000 1.077 195 L CA 1.764 56.426 54.840 -0.297 0.000 0.747 195 L CB -0.773 41.149 42.059 -0.228 0.000 0.896 195 L HN 0.149 nan 8.230 nan 0.000 0.432 196 K N 0.333 120.627 120.400 -0.177 0.000 2.097 196 K HA -0.254 4.067 4.320 0.001 0.000 0.206 196 K C 1.672 178.179 176.600 -0.155 0.000 1.049 196 K CA 2.014 58.220 56.287 -0.135 0.000 0.933 196 K CB -0.045 32.417 32.500 -0.063 0.000 0.717 196 K HN 0.178 nan 8.250 nan 0.000 0.442 197 D N -0.008 120.283 120.400 -0.182 0.000 2.178 197 D HA -0.132 4.508 4.640 0.001 0.000 0.201 197 D C 1.560 177.725 176.300 -0.225 0.000 0.980 197 D CA 1.318 55.213 54.000 -0.175 0.000 0.842 197 D CB 0.255 40.963 40.800 -0.153 0.000 0.948 197 D HN 0.166 nan 8.370 nan 0.000 0.472 198 V N -3.276 116.421 119.914 -0.362 0.000 3.646 198 V HA 0.464 4.585 4.120 0.001 0.000 0.277 198 V C 1.357 177.316 176.094 -0.224 0.000 1.274 198 V CA 0.610 62.713 62.300 -0.327 0.000 1.164 198 V CB -0.270 31.252 31.823 -0.502 0.000 0.926 198 V HN 0.281 nan 8.190 nan 0.000 0.442 199 G N 0.501 109.185 108.800 -0.192 0.000 2.163 199 G HA2 -0.164 3.797 3.960 0.001 0.000 0.213 199 G HA3 -0.164 3.797 3.960 0.001 0.000 0.213 199 G C -0.168 174.639 174.900 -0.154 0.000 0.991 199 G CA -0.032 44.982 45.100 -0.143 0.000 0.653 199 G HN 0.480 nan 8.290 nan 0.000 0.518 200 I N 2.154 122.599 120.570 -0.209 0.000 2.337 200 I HA 0.273 4.443 4.170 0.001 0.000 0.291 200 I C 0.659 176.701 176.117 -0.126 0.000 1.046 200 I CA -0.473 60.705 61.300 -0.203 0.000 1.324 200 I CB 0.565 38.364 38.000 -0.335 0.000 1.409 200 I HN 0.134 nan 8.210 nan 0.000 0.494 201 E N 4.751 124.902 120.200 -0.081 0.000 2.392 201 E HA 0.034 4.384 4.350 0.001 0.000 0.256 201 E C 0.286 176.870 176.600 -0.027 0.000 1.145 201 E CA -0.383 55.990 56.400 -0.046 0.000 0.929 201 E CB 1.097 30.779 29.700 -0.030 0.000 0.998 201 E HN 0.412 nan 8.360 nan 0.000 0.442 202 D N 0.911 121.306 120.400 -0.009 0.000 2.144 202 D HA -0.159 4.481 4.640 0.001 0.000 0.199 202 D C 1.435 177.748 176.300 0.021 0.000 0.984 202 D CA 1.031 55.038 54.000 0.012 0.000 0.834 202 D CB -0.152 40.659 40.800 0.018 0.000 0.955 202 D HN 0.475 nan 8.370 nan 0.000 0.465 203 N N 0.658 119.367 118.700 0.015 0.000 2.512 203 N HA -0.147 4.593 4.740 0.001 0.000 0.183 203 N C 1.094 176.621 175.510 0.027 0.000 1.073 203 N CA 0.513 53.575 53.050 0.021 0.000 0.911 203 N CB -0.213 38.283 38.487 0.015 0.000 0.964 203 N HN 0.339 nan 8.380 nan 0.000 0.447 204 Q N 0.018 119.830 119.800 0.021 0.000 2.408 204 Q HA 0.266 4.607 4.340 0.001 0.000 0.205 204 Q C 2.016 178.052 176.000 0.060 0.000 0.919 204 Q CA -0.140 55.682 55.803 0.031 0.000 0.932 204 Q CB 0.356 29.097 28.738 0.006 0.000 1.058 204 Q HN 0.270 nan 8.270 nan 0.000 0.517 205 L N 0.433 121.689 121.223 0.055 0.000 2.046 205 L HA -0.128 4.213 4.340 0.001 0.000 0.208 205 L C 2.291 179.243 176.870 0.136 0.000 1.077 205 L CA 1.350 56.244 54.840 0.091 0.000 0.747 205 L CB -0.563 41.540 42.059 0.074 0.000 0.896 205 L HN 0.368 nan 8.230 nan 0.000 0.432 206 G N -0.853 108.008 108.800 0.103 0.000 2.418 206 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 206 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 206 G C 1.719 176.674 174.900 0.092 0.000 1.158 206 G CA 0.765 45.922 45.100 0.095 0.000 0.771 206 G HN 0.488 nan 8.290 nan 0.000 0.545 207 A N 0.372 123.249 122.820 0.094 0.000 1.902 207 A HA 0.076 4.397 4.320 0.001 0.000 0.217 207 A C 2.180 179.820 177.584 0.094 0.000 1.181 207 A CA 1.581 53.669 52.037 0.086 0.000 0.623 207 A CB -0.558 18.492 19.000 0.083 0.000 0.818 207 A HN 0.412 nan 8.150 nan 0.000 0.443 208 F N 0.493 120.434 119.950 -0.016 0.000 2.102 208 F HA -0.110 4.418 4.527 0.000 0.000 0.298 208 F C 1.923 177.673 175.800 -0.084 0.000 1.105 208 F CA 1.663 59.630 58.000 -0.054 0.000 1.239 208 F CB -0.227 38.730 39.000 -0.071 0.000 0.991 208 F HN 0.128 nan 8.300 nan 0.000 0.474 209 L N -0.440 120.814 121.223 0.053 0.000 2.083 209 L HA -0.224 4.117 4.340 0.001 0.000 0.209 209 L C 2.314 179.137 176.870 -0.078 0.000 1.083 209 L CA 1.812 56.625 54.840 -0.045 0.000 0.752 209 L CB -1.056 41.077 42.059 0.124 0.000 0.899 209 L HN 0.191 nan 8.230 nan 0.000 0.433 210 T N -0.832 113.715 114.554 -0.012 0.000 2.777 210 T HA -0.205 4.145 4.350 0.001 0.000 0.266 210 T C 1.867 176.576 174.700 0.016 0.000 1.040 210 T CA 1.476 63.590 62.100 0.023 0.000 1.141 210 T CB -0.077 68.818 68.868 0.044 0.000 0.868 210 T HN 0.101 nan 8.240 nan 0.000 0.444 211 K N 1.862 122.232 120.400 -0.049 0.000 2.025 211 K HA -0.007 4.314 4.320 0.001 0.000 0.207 211 K C 0.814 177.352 176.600 -0.103 0.000 1.049 211 K CA 0.998 57.278 56.287 -0.011 0.000 0.933 211 K CB -0.213 32.260 32.500 -0.044 0.000 0.714 211 K HN 0.089 nan 8.250 nan 0.000 0.438 212 N N 1.002 119.357 118.700 -0.575 0.000 2.500 212 N HA 0.001 4.741 4.740 0.001 0.000 0.236 212 N C -0.086 175.039 175.510 -0.642 0.000 1.022 212 N CA -0.185 52.232 53.050 -1.056 0.000 0.935 212 N CB 0.335 37.902 38.487 -1.533 0.000 1.147 212 N HN 0.394 nan 8.380 nan 0.000 0.512 213 H N 1.655 120.508 119.070 -0.362 0.000 2.563 213 H HA 0.229 4.786 4.556 0.001 0.000 0.264 213 H C 0.701 175.936 175.328 -0.155 0.000 0.957 213 H CA 0.203 56.140 56.048 -0.186 0.000 1.173 213 H CB 0.259 29.932 29.762 -0.149 0.000 1.420 213 H HN 0.412 nan 8.280 nan 0.000 0.551 214 A N 1.250 123.659 122.820 -0.686 0.000 2.275 214 A HA 0.147 4.467 4.320 0.001 0.000 0.212 214 A C 2.066 179.468 177.584 -0.303 0.000 1.201 214 A CA -0.148 51.667 52.037 -0.369 0.000 0.843 214 A CB -0.401 18.391 19.000 -0.347 0.000 0.873 214 A HN 0.254 nan 8.150 nan 0.000 0.492 215 I N -1.032 119.276 120.570 -0.437 0.000 2.286 215 I HA -0.165 4.006 4.170 0.001 0.000 0.248 215 I C 1.562 177.464 176.117 -0.358 0.000 1.115 215 I CA 1.365 62.405 61.300 -0.433 0.000 1.392 215 I CB -0.458 37.202 38.000 -0.566 0.000 1.065 215 I HN 0.349 nan 8.210 nan 0.000 0.418 216 F N 0.133 120.032 119.950 -0.086 0.000 2.661 216 F HA -0.001 4.527 4.527 0.001 0.000 0.298 216 F C 2.366 178.128 175.800 -0.062 0.000 1.137 216 F CA 0.865 58.827 58.000 -0.063 0.000 1.454 216 F CB -0.858 38.114 39.000 -0.046 0.000 1.103 216 F HN 0.056 nan 8.300 nan 0.000 0.577 217 S N -1.722 114.013 115.700 0.059 0.000 2.556 217 S HA 0.087 4.557 4.470 0.001 0.000 0.216 217 S C 0.410 174.996 174.600 -0.023 0.000 0.970 217 S CA -0.166 58.048 58.200 0.022 0.000 0.912 217 S CB -0.042 63.168 63.200 0.016 0.000 0.790 217 S HN 0.087 nan 8.310 nan 0.000 0.504 218 E N 2.413 122.581 120.200 -0.053 0.000 2.231 218 E HA 0.277 4.627 4.350 0.001 0.000 0.277 218 E C -0.775 175.780 176.600 -0.075 0.000 0.999 218 E CA -0.531 55.825 56.400 -0.074 0.000 0.827 218 E CB 0.815 30.456 29.700 -0.099 0.000 1.101 218 E HN 0.079 nan 8.360 nan 0.000 0.393 219 D N 1.731 122.085 120.400 -0.076 0.000 2.390 219 D HA -0.050 4.591 4.640 0.001 0.000 0.249 219 D C 0.918 177.135 176.300 -0.139 0.000 1.144 219 D CA -0.342 53.607 54.000 -0.084 0.000 0.880 219 D CB 0.785 41.545 40.800 -0.066 0.000 1.182 219 D HN 0.151 nan 8.370 nan 0.000 0.451 220 L N 4.033 125.156 121.223 -0.168 0.000 2.083 220 L HA -0.110 4.230 4.340 0.001 0.000 0.209 220 L C 1.834 178.535 176.870 -0.282 0.000 1.083 220 L CA 1.724 56.388 54.840 -0.294 0.000 0.752 220 L CB -0.670 41.241 42.059 -0.247 0.000 0.899 220 L HN 0.480 nan 8.230 nan 0.000 0.433 221 E N -0.274 119.832 120.200 -0.156 0.000 2.110 221 E HA -0.178 4.173 4.350 0.001 0.000 0.193 221 E C 1.984 178.533 176.600 -0.084 0.000 0.988 221 E CA 0.960 57.299 56.400 -0.101 0.000 0.804 221 E CB -0.448 29.217 29.700 -0.058 0.000 0.745 221 E HN 0.528 nan 8.360 nan 0.000 0.458 222 N N 0.635 119.283 118.700 -0.087 0.000 2.188 222 N HA -0.082 4.658 4.740 0.001 0.000 0.184 222 N C 2.065 177.546 175.510 -0.049 0.000 1.018 222 N CA 0.609 53.626 53.050 -0.057 0.000 0.858 222 N CB -0.316 38.140 38.487 -0.053 0.000 0.989 222 N HN 0.168 nan 8.380 nan 0.000 0.426 223 L N 0.942 122.098 121.223 -0.111 0.000 2.083 223 L HA -0.103 4.237 4.340 0.001 0.000 0.209 223 L C 2.224 179.142 176.870 0.079 0.000 1.083 223 L CA 1.116 55.920 54.840 -0.059 0.000 0.752 223 L CB -0.241 41.677 42.059 -0.236 0.000 0.899 223 L HN 0.094 nan 8.230 nan 0.000 0.433 224 K N -0.511 119.884 120.400 -0.008 0.000 2.057 224 K HA -0.122 4.198 4.320 0.001 0.000 0.207 224 K C 2.109 178.788 176.600 0.131 0.000 1.049 224 K CA 1.801 58.186 56.287 0.163 0.000 0.931 224 K CB -0.229 32.321 32.500 0.082 0.000 0.714 224 K HN 0.303 nan 8.250 nan 0.000 0.440 225 T N 0.863 115.461 114.554 0.074 0.000 2.746 225 T HA -0.114 4.237 4.350 0.001 0.000 0.267 225 T C 1.818 176.585 174.700 0.113 0.000 1.039 225 T CA 1.201 63.350 62.100 0.082 0.000 1.142 225 T CB -0.120 68.776 68.868 0.047 0.000 0.866 225 T HN 0.239 nan 8.240 nan 0.000 0.444 226 R N 0.445 121.005 120.500 0.099 0.000 2.092 226 R HA -0.004 4.336 4.340 0.001 0.000 0.231 226 R C 2.515 178.896 176.300 0.136 0.000 1.119 226 R CA 0.827 56.999 56.100 0.120 0.000 0.970 226 R CB -0.675 29.677 30.300 0.088 0.000 0.864 226 R HN 0.228 nan 8.270 nan 0.000 0.440 227 V N 0.976 120.947 119.914 0.095 0.000 2.343 227 V HA -0.231 3.889 4.120 0.001 0.000 0.247 227 V C 2.399 178.421 176.094 -0.120 0.000 1.051 227 V CA 1.952 64.231 62.300 -0.036 0.000 1.036 227 V CB -0.711 31.126 31.823 0.023 0.000 0.654 227 V HN 0.412 nan 8.190 nan 0.000 0.451 228 A N -0.692 122.166 122.820 0.064 0.000 1.933 228 A HA -0.268 4.052 4.320 0.001 0.000 0.218 228 A C 2.166 179.830 177.584 0.133 0.000 1.175 228 A CA 2.048 54.164 52.037 0.132 0.000 0.628 228 A CB -0.759 18.331 19.000 0.149 0.000 0.814 228 A HN 0.692 nan 8.150 nan 0.000 0.444 229 Y N 0.497 120.820 120.300 0.039 0.000 2.181 229 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 229 Y C 1.846 177.794 175.900 0.080 0.000 1.146 229 Y CA 1.802 59.937 58.100 0.059 0.000 1.164 229 Y CB -0.312 38.180 38.460 0.054 0.000 0.982 229 Y HN 0.201 nan 8.280 nan 0.000 0.515 230 L N -0.561 120.643 121.223 -0.031 0.000 2.083 230 L HA -0.254 4.086 4.340 0.001 0.000 0.209 230 L C 2.488 179.384 176.870 0.043 0.000 1.083 230 L CA 1.259 56.081 54.840 -0.030 0.000 0.752 230 L CB -0.751 41.275 42.059 -0.055 0.000 0.899 230 L HN 0.328 nan 8.230 nan 0.000 0.433 231 H N -0.551 118.542 119.070 0.039 0.000 2.389 231 H HA -0.106 4.450 4.556 0.001 0.000 0.299 231 H C 2.619 177.916 175.328 -0.052 0.000 1.081 231 H CA 1.564 57.623 56.048 0.018 0.000 1.345 231 H CB -0.398 29.376 29.762 0.021 0.000 1.393 231 H HN 0.395 nan 8.280 nan 0.000 0.520 232 S N 0.599 116.313 115.700 0.023 0.000 2.442 232 S HA -0.085 4.386 4.470 0.001 0.000 0.236 232 S C 1.622 176.138 174.600 -0.139 0.000 1.007 232 S CA 0.800 58.965 58.200 -0.057 0.000 0.965 232 S CB 0.071 63.232 63.200 -0.066 0.000 0.773 232 S HN 0.143 nan 8.310 nan 0.000 0.504 233 K N 1.368 121.636 120.400 -0.221 0.000 2.444 233 K HA 0.227 4.548 4.320 0.001 0.000 0.193 233 K C 0.213 176.633 176.600 -0.300 0.000 1.024 233 K CA 0.084 56.216 56.287 -0.259 0.000 1.077 233 K CB -0.428 31.903 32.500 -0.282 0.000 0.833 233 K HN 0.464 nan 8.250 nan 0.000 0.517 234 N N -0.245 118.349 118.700 -0.177 0.000 3.003 234 N HA -0.160 4.580 4.740 0.001 0.000 0.237 234 N C -0.751 174.653 175.510 -0.176 0.000 0.969 234 N CA 0.359 53.304 53.050 -0.174 0.000 0.941 234 N CB -1.472 36.887 38.487 -0.213 0.000 1.098 234 N HN 0.082 nan 8.380 nan 0.000 0.563 235 F N 2.327 122.286 119.950 0.015 0.000 2.495 235 F HA 0.182 4.709 4.527 0.000 0.000 0.365 235 F C 1.772 177.635 175.800 0.105 0.000 1.090 235 F CA -0.183 57.836 58.000 0.031 0.000 1.235 235 F CB 0.601 39.603 39.000 0.005 0.000 1.119 235 F HN -0.037 nan 8.300 nan 0.000 0.562 236 S N 2.648 118.479 115.700 0.218 0.000 2.624 236 S HA 0.237 4.708 4.470 0.001 0.000 0.263 236 S C 1.102 175.810 174.600 0.180 0.000 1.287 236 S CA -0.767 57.510 58.200 0.128 0.000 0.990 236 S CB 0.998 64.230 63.200 0.054 0.000 0.950 236 S HN 0.707 nan 8.310 nan 0.000 0.561 237 K N 0.488 120.941 120.400 0.088 0.000 2.097 237 K HA -0.075 4.246 4.320 0.001 0.000 0.206 237 K C 2.410 179.049 176.600 0.065 0.000 1.049 237 K CA 1.257 57.613 56.287 0.115 0.000 0.933 237 K CB -0.689 31.809 32.500 -0.003 0.000 0.717 237 K HN 0.721 nan 8.250 nan 0.000 0.442 238 A N 1.881 124.723 122.820 0.036 0.000 1.902 238 A HA -0.212 4.109 4.320 0.001 0.000 0.217 238 A C 1.624 179.225 177.584 0.029 0.000 1.181 238 A CA 1.894 53.942 52.037 0.018 0.000 0.623 238 A CB -0.397 18.610 19.000 0.012 0.000 0.818 238 A HN 0.189 nan 8.150 nan 0.000 0.443 239 D N -0.255 120.186 120.400 0.069 0.000 2.117 239 D HA -0.100 4.540 4.640 0.001 0.000 0.197 239 D C 2.088 178.397 176.300 0.015 0.000 0.987 239 D CA 1.456 55.504 54.000 0.079 0.000 0.829 239 D CB -0.472 40.453 40.800 0.209 0.000 0.961 239 D HN 0.211 nan 8.370 nan 0.000 0.460 240 V N 1.524 121.457 119.914 0.031 0.000 2.343 240 V HA -0.229 3.892 4.120 0.001 0.000 0.247 240 V C 2.539 178.585 176.094 -0.080 0.000 1.051 240 V CA 1.738 64.004 62.300 -0.056 0.000 1.036 240 V CB -0.742 31.059 31.823 -0.038 0.000 0.654 240 V HN 0.174 nan 8.190 nan 0.000 0.451 241 A N -1.056 121.731 122.820 -0.056 0.000 1.902 241 A HA -0.306 4.014 4.320 0.001 0.000 0.217 241 A C 2.243 179.780 177.584 -0.078 0.000 1.181 241 A CA 2.131 54.116 52.037 -0.087 0.000 0.623 241 A CB -0.514 18.443 19.000 -0.070 0.000 0.818 241 A HN 0.582 nan 8.150 nan 0.000 0.443 242 Q N -1.077 118.692 119.800 -0.052 0.000 2.079 242 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 242 Q C 2.160 178.130 176.000 -0.050 0.000 0.974 242 Q CA 1.691 57.469 55.803 -0.041 0.000 0.840 242 Q CB -0.163 28.559 28.738 -0.025 0.000 0.898 242 Q HN 0.740 nan 8.270 nan 0.000 0.430 243 M N -0.809 118.743 119.600 -0.079 0.000 2.086 243 M HA -0.174 4.307 4.480 0.001 0.000 0.261 243 M C 2.189 178.453 176.300 -0.060 0.000 1.067 243 M CA 1.068 56.307 55.300 -0.101 0.000 1.116 243 M CB -0.145 32.333 32.600 -0.202 0.000 1.348 243 M HN 0.069 nan 8.290 nan 0.000 0.407 244 V N 0.379 120.253 119.914 -0.067 0.000 2.343 244 V HA -0.280 3.840 4.120 0.001 0.000 0.247 244 V C 2.464 178.590 176.094 0.055 0.000 1.051 244 V CA 2.045 64.335 62.300 -0.018 0.000 1.036 244 V CB -0.757 31.002 31.823 -0.107 0.000 0.654 244 V HN 0.475 nan 8.190 nan 0.000 0.451 245 R N 0.192 120.688 120.500 -0.007 0.000 2.066 245 R HA -0.148 4.193 4.340 0.001 0.000 0.232 245 R C 2.365 178.724 176.300 0.099 0.000 1.131 245 R CA 1.574 57.707 56.100 0.055 0.000 0.955 245 R CB -0.200 30.096 30.300 -0.007 0.000 0.851 245 R HN 0.397 nan 8.270 nan 0.000 0.432 246 K N -0.196 120.232 120.400 0.047 0.000 2.097 246 K HA -0.020 4.301 4.320 0.001 0.000 0.205 246 K C 0.295 176.932 176.600 0.062 0.000 1.050 246 K CA 1.125 57.438 56.287 0.043 0.000 0.938 246 K CB 0.178 32.684 32.500 0.009 0.000 0.718 246 K HN 0.194 nan 8.250 nan 0.000 0.442 247 A N 1.800 124.661 122.820 0.068 0.000 2.536 247 A HA 0.348 4.669 4.320 0.001 0.000 0.329 247 A C -2.267 175.414 177.584 0.162 0.000 1.321 247 A CA -1.406 50.690 52.037 0.097 0.000 0.804 247 A CB 1.024 20.046 19.000 0.037 0.000 1.126 247 A HN -0.122 nan 8.150 nan 0.000 0.480 248 P HA -0.081 nan 4.420 nan 0.000 0.218 248 P C 0.687 177.965 177.300 -0.037 0.000 1.149 248 P CA 1.250 64.406 63.100 0.093 0.000 0.817 248 P CB 0.014 31.513 31.700 -0.335 0.000 0.785 249 F N -1.943 118.021 119.950 0.025 0.000 2.773 249 F HA 0.084 4.611 4.527 0.000 0.000 0.304 249 F C 1.876 177.832 175.800 0.259 0.000 1.129 249 F CA -0.147 57.899 58.000 0.076 0.000 1.378 249 F CB -0.615 38.439 39.000 0.089 0.000 1.095 249 F HN -0.157 nan 8.300 nan 0.000 0.565 250 L N 0.254 121.662 121.223 0.308 0.000 2.046 250 L HA -0.185 4.155 4.340 0.001 0.000 0.208 250 L C 1.947 178.967 176.870 0.251 0.000 1.077 250 L CA 1.913 56.877 54.840 0.206 0.000 0.747 250 L CB -0.534 41.555 42.059 0.051 0.000 0.896 250 L HN 0.184 nan 8.230 nan 0.000 0.432 251 L N -0.531 120.808 121.223 0.193 0.000 2.362 251 L HA -0.147 4.194 4.340 0.001 0.000 0.219 251 L C 1.902 178.860 176.870 0.146 0.000 1.134 251 L CA 0.507 55.441 54.840 0.156 0.000 0.807 251 L CB -0.695 41.456 42.059 0.154 0.000 0.927 251 L HN 0.368 nan 8.230 nan 0.000 0.447 252 N N -0.008 118.800 118.700 0.179 0.000 2.244 252 N HA -0.086 4.655 4.740 0.001 0.000 0.183 252 N C 0.332 175.837 175.510 -0.009 0.000 1.016 252 N CA 0.779 53.863 53.050 0.056 0.000 0.866 252 N CB -0.215 38.287 38.487 0.025 0.000 0.980 252 N HN 0.117 nan 8.380 nan 0.000 0.430 253 F N 0.834 120.792 119.950 0.014 0.000 2.418 253 F HA 0.134 4.661 4.527 0.000 0.000 0.341 253 F C 1.464 177.242 175.800 -0.037 0.000 1.120 253 F CA -1.014 56.980 58.000 -0.010 0.000 1.232 253 F CB 0.459 39.455 39.000 -0.006 0.000 1.175 253 F HN -0.124 nan 8.300 nan 0.000 0.569 254 S N 1.021 116.777 115.700 0.094 0.000 2.600 254 S HA 0.133 4.604 4.470 0.001 0.000 0.265 254 S C 0.883 175.453 174.600 -0.049 0.000 1.325 254 S CA -0.957 57.247 58.200 0.007 0.000 1.002 254 S CB 1.259 64.448 63.200 -0.018 0.000 0.921 254 S HN 0.454 nan 8.310 nan 0.000 0.554 255 V N 1.300 121.137 119.914 -0.128 0.000 2.343 255 V HA -0.157 3.963 4.120 0.001 0.000 0.247 255 V C 2.792 178.657 176.094 -0.381 0.000 1.051 255 V CA 2.370 64.465 62.300 -0.341 0.000 1.036 255 V CB -1.130 30.537 31.823 -0.259 0.000 0.654 255 V HN 1.040 nan 8.190 nan 0.000 0.451 256 E N -0.083 120.012 120.200 -0.176 0.000 2.077 256 E HA -0.232 4.118 4.350 0.001 0.000 0.193 256 E C 2.474 179.035 176.600 -0.064 0.000 0.989 256 E CA 1.213 57.550 56.400 -0.106 0.000 0.800 256 E CB -0.017 29.655 29.700 -0.047 0.000 0.746 256 E HN 0.517 nan 8.360 nan 0.000 0.452 257 R N 0.053 120.540 120.500 -0.022 0.000 2.081 257 R HA -0.081 4.260 4.340 0.001 0.000 0.235 257 R C 2.578 178.896 176.300 0.029 0.000 1.131 257 R CA 1.088 57.215 56.100 0.044 0.000 0.960 257 R CB -0.221 30.169 30.300 0.148 0.000 0.856 257 R HN 0.249 nan 8.270 nan 0.000 0.436 258 L N 0.325 121.536 121.223 -0.020 0.000 2.083 258 L HA -0.203 4.137 4.340 0.001 0.000 0.209 258 L C 2.078 178.984 176.870 0.061 0.000 1.083 258 L CA 1.307 56.139 54.840 -0.014 0.000 0.752 258 L CB -0.425 41.606 42.059 -0.048 0.000 0.899 258 L HN 0.189 nan 8.230 nan 0.000 0.433 259 D N 0.015 120.387 120.400 -0.047 0.000 2.117 259 D HA -0.183 4.457 4.640 0.001 0.000 0.197 259 D C 1.924 178.304 176.300 0.133 0.000 0.987 259 D CA 1.176 55.251 54.000 0.125 0.000 0.829 259 D CB 0.068 40.882 40.800 0.022 0.000 0.961 259 D HN 0.149 nan 8.370 nan 0.000 0.460 260 N N 0.123 118.868 118.700 0.074 0.000 2.120 260 N HA -0.085 4.655 4.740 0.001 0.000 0.188 260 N C 1.873 177.452 175.510 0.114 0.000 1.024 260 N CA 0.676 53.775 53.050 0.082 0.000 0.852 260 N CB -0.208 38.307 38.487 0.046 0.000 1.003 260 N HN 0.277 nan 8.380 nan 0.000 0.424 261 R N 0.529 121.088 120.500 0.098 0.000 2.081 261 R HA 0.038 4.379 4.340 0.001 0.000 0.235 261 R C 2.272 178.749 176.300 0.295 0.000 1.131 261 R CA 0.680 56.853 56.100 0.122 0.000 0.960 261 R CB -0.396 29.938 30.300 0.056 0.000 0.856 261 R HN 0.209 nan 8.270 nan 0.000 0.436 262 L N -0.408 120.986 121.223 0.284 0.000 2.083 262 L HA -0.105 4.236 4.340 0.001 0.000 0.209 262 L C 2.552 179.589 176.870 0.278 0.000 1.083 262 L CA 1.391 56.428 54.840 0.328 0.000 0.752 262 L CB -0.702 41.538 42.059 0.301 0.000 0.899 262 L HN 0.369 nan 8.230 nan 0.000 0.433 263 G N -0.459 108.468 108.800 0.212 0.000 2.422 263 G HA2 -0.332 3.628 3.960 0.001 0.000 0.218 263 G HA3 -0.332 3.628 3.960 0.001 0.000 0.218 263 G C 1.487 176.467 174.900 0.134 0.000 1.146 263 G CA 0.617 45.808 45.100 0.151 0.000 0.769 263 G HN 0.346 nan 8.290 nan 0.000 0.547 264 F N 0.794 120.735 119.950 -0.015 0.000 2.102 264 F HA 0.020 4.548 4.527 0.000 0.000 0.298 264 F C 2.240 177.950 175.800 -0.150 0.000 1.105 264 F CA 1.316 59.235 58.000 -0.135 0.000 1.239 264 F CB -0.186 38.645 39.000 -0.281 0.000 0.991 264 F HN 0.102 nan 8.300 nan 0.000 0.474 265 F N 0.704 120.737 119.950 0.138 0.000 2.134 265 F HA -0.167 4.361 4.527 0.001 0.000 0.299 265 F C 2.633 178.397 175.800 -0.060 0.000 1.097 265 F CA 1.700 59.706 58.000 0.010 0.000 1.264 265 F CB -1.184 37.898 39.000 0.135 0.000 1.001 265 F HN 0.090 nan 8.300 nan 0.000 0.479 266 Q N 1.015 120.909 119.800 0.156 0.000 2.050 266 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 266 Q C 2.235 178.237 176.000 0.003 0.000 0.980 266 Q CA 1.910 57.760 55.803 0.078 0.000 0.840 266 Q CB -0.337 28.448 28.738 0.078 0.000 0.898 266 Q HN 0.305 nan 8.270 nan 0.000 0.424 267 K N -0.356 120.013 120.400 -0.051 0.000 2.025 267 K HA -0.210 4.110 4.320 0.001 0.000 0.207 267 K C 1.993 178.504 176.600 -0.147 0.000 1.049 267 K CA 1.602 57.833 56.287 -0.093 0.000 0.933 267 K CB -0.091 32.350 32.500 -0.099 0.000 0.714 267 K HN 0.178 nan 8.250 nan 0.000 0.438 268 E N 0.727 120.750 120.200 -0.294 0.000 2.072 268 E HA -0.107 4.243 4.350 0.001 0.000 0.191 268 E C 1.830 178.394 176.600 -0.059 0.000 0.985 268 E CA 1.240 57.455 56.400 -0.309 0.000 0.801 268 E CB 0.021 29.284 29.700 -0.728 0.000 0.750 268 E HN 0.339 nan 8.360 nan 0.000 0.452 269 L N -0.257 120.967 121.223 0.002 0.000 2.477 269 L HA 0.184 4.524 4.340 0.001 0.000 0.220 269 L C 0.248 177.232 176.870 0.190 0.000 1.106 269 L CA 0.371 55.275 54.840 0.107 0.000 0.851 269 L CB -0.225 41.879 42.059 0.076 0.000 0.994 269 L HN 0.090 nan 8.230 nan 0.000 0.462 270 E N 0.579 120.835 120.200 0.093 0.000 2.586 270 E HA -0.208 4.143 4.350 0.001 0.000 0.259 270 E C -0.216 176.430 176.600 0.076 0.000 1.107 270 E CA 0.094 56.531 56.400 0.062 0.000 0.754 270 E CB -1.620 28.086 29.700 0.009 0.000 1.335 270 E HN 0.436 nan 8.360 nan 0.000 0.411 271 L N 0.445 121.707 121.223 0.064 0.000 2.439 271 L HA 0.308 4.648 4.340 0.001 0.000 0.259 271 L C 1.295 178.179 176.870 0.023 0.000 1.129 271 L CA -0.390 54.475 54.840 0.042 0.000 0.803 271 L CB 0.789 42.866 42.059 0.030 0.000 1.161 271 L HN 0.096 nan 8.230 nan 0.000 0.462 272 S N -0.309 115.397 115.700 0.011 0.000 2.584 272 S HA 0.103 4.574 4.470 0.001 0.000 0.270 272 S C 0.976 175.571 174.600 -0.008 0.000 1.346 272 S CA -0.865 57.334 58.200 -0.001 0.000 1.018 272 S CB 1.407 64.603 63.200 -0.007 0.000 0.899 272 S HN 0.355 nan 8.310 nan 0.000 0.542 273 V N 1.777 121.680 119.914 -0.018 0.000 2.407 273 V HA -0.156 3.965 4.120 0.001 0.000 0.248 273 V C 2.694 178.752 176.094 -0.060 0.000 1.055 273 V CA 2.443 64.723 62.300 -0.033 0.000 1.049 273 V CB -0.954 30.841 31.823 -0.046 0.000 0.662 273 V HN 1.036 nan 8.190 nan 0.000 0.455 274 K N 0.828 121.193 120.400 -0.059 0.000 2.057 274 K HA -0.189 4.131 4.320 0.001 0.000 0.207 274 K C 2.036 178.604 176.600 -0.055 0.000 1.049 274 K CA 1.750 57.994 56.287 -0.072 0.000 0.931 274 K CB -0.356 32.111 32.500 -0.056 0.000 0.714 274 K HN 0.374 nan 8.250 nan 0.000 0.440 275 K N -0.489 119.891 120.400 -0.034 0.000 2.097 275 K HA -0.070 4.250 4.320 0.001 0.000 0.206 275 K C 2.050 178.640 176.600 -0.017 0.000 1.049 275 K CA 1.738 58.010 56.287 -0.024 0.000 0.933 275 K CB -0.176 32.313 32.500 -0.017 0.000 0.717 275 K HN 0.228 nan 8.250 nan 0.000 0.442 276 T N 0.946 115.495 114.554 -0.007 0.000 2.788 276 T HA -0.102 4.248 4.350 0.001 0.000 0.268 276 T C 1.791 176.512 174.700 0.034 0.000 1.044 276 T CA 1.034 63.146 62.100 0.019 0.000 1.139 276 T CB -0.068 68.831 68.868 0.051 0.000 0.867 276 T HN 0.229 nan 8.240 nan 0.000 0.454 277 R N 0.924 121.421 120.500 -0.005 0.000 2.081 277 R HA -0.085 4.255 4.340 0.001 0.000 0.235 277 R C 2.135 178.513 176.300 0.130 0.000 1.131 277 R CA 1.476 57.595 56.100 0.031 0.000 0.960 277 R CB -0.365 29.762 30.300 -0.289 0.000 0.856 277 R HN 0.367 nan 8.270 nan 0.000 0.436 278 D N 0.847 121.265 120.400 0.031 0.000 2.117 278 D HA -0.153 4.487 4.640 0.001 0.000 0.197 278 D C 1.821 178.123 176.300 0.004 0.000 0.987 278 D CA 0.793 54.806 54.000 0.021 0.000 0.829 278 D CB -0.189 40.605 40.800 -0.011 0.000 0.961 278 D HN 0.028 nan 8.370 nan 0.000 0.460 279 L N 0.671 121.879 121.223 -0.025 0.000 2.017 279 L HA -0.160 4.180 4.340 0.001 0.000 0.208 279 L C 2.397 179.200 176.870 -0.112 0.000 1.073 279 L CA 1.243 56.032 54.840 -0.085 0.000 0.745 279 L CB -0.455 41.527 42.059 -0.127 0.000 0.894 279 L HN 0.042 nan 8.230 nan 0.000 0.432 280 V N -4.158 115.706 119.914 -0.085 0.000 2.407 280 V HA -0.189 3.931 4.120 0.001 0.000 0.248 280 V C 2.281 178.327 176.094 -0.079 0.000 1.055 280 V CA 1.619 63.849 62.300 -0.116 0.000 1.049 280 V CB -1.321 30.467 31.823 -0.059 0.000 0.662 280 V HN 0.256 nan 8.190 nan 0.000 0.455 281 V N 0.149 120.073 119.914 0.018 0.000 2.343 281 V HA -0.212 3.908 4.120 0.001 0.000 0.247 281 V C 2.877 178.956 176.094 -0.024 0.000 1.051 281 V CA 2.553 64.860 62.300 0.010 0.000 1.036 281 V CB -0.862 31.021 31.823 0.099 0.000 0.654 281 V HN 0.471 nan 8.190 nan 0.000 0.451 282 R N -0.857 119.626 120.500 -0.028 0.000 2.081 282 R HA -0.052 4.288 4.340 0.001 0.000 0.235 282 R C 0.701 176.972 176.300 -0.048 0.000 1.131 282 R CA 1.147 57.225 56.100 -0.036 0.000 0.960 282 R CB 0.013 30.288 30.300 -0.043 0.000 0.856 282 R HN 0.367 nan 8.270 nan 0.000 0.436 283 L N 0.862 122.041 121.223 -0.074 0.000 2.470 283 L HA 0.358 4.699 4.340 0.001 0.000 0.253 283 L C -2.354 174.454 176.870 -0.104 0.000 1.163 283 L CA -1.956 52.837 54.840 -0.078 0.000 0.932 283 L CB 2.010 44.019 42.059 -0.084 0.000 1.213 283 L HN -0.124 nan 8.230 nan 0.000 0.485 284 P HA -0.056 nan 4.420 nan 0.000 0.222 284 P C 1.095 178.339 177.300 -0.094 0.000 1.147 284 P CA 1.071 64.106 63.100 -0.108 0.000 0.790 284 P CB 0.098 31.746 31.700 -0.086 0.000 0.780 285 R N -0.714 119.752 120.500 -0.058 0.000 2.241 285 R HA -0.008 4.332 4.340 0.001 0.000 0.224 285 R C 2.057 178.337 176.300 -0.035 0.000 1.101 285 R CA 0.733 56.813 56.100 -0.032 0.000 0.995 285 R CB -0.895 29.404 30.300 -0.003 0.000 0.870 285 R HN 0.328 nan 8.270 nan 0.000 0.463 286 L N 0.435 121.619 121.223 -0.065 0.000 2.046 286 L HA -0.203 4.137 4.340 0.001 0.000 0.208 286 L C 2.322 179.257 176.870 0.108 0.000 1.077 286 L CA 1.292 56.133 54.840 0.001 0.000 0.747 286 L CB -0.439 41.422 42.059 -0.329 0.000 0.896 286 L HN 0.176 nan 8.230 nan 0.000 0.432 287 L N -0.626 120.581 121.223 -0.026 0.000 2.027 287 L HA -0.185 4.155 4.340 0.001 0.000 0.206 287 L C 2.867 179.527 176.870 -0.349 0.000 1.074 287 L CA 1.922 56.707 54.840 -0.091 0.000 0.745 287 L CB -1.041 40.918 42.059 -0.167 0.000 0.898 287 L HN 0.442 nan 8.230 nan 0.000 0.433 288 T N -2.361 111.991 114.554 -0.337 0.000 2.821 288 T HA -0.008 4.342 4.350 0.001 0.000 0.267 288 T C 1.178 175.846 174.700 -0.054 0.000 1.046 288 T CA 0.547 62.435 62.100 -0.353 0.000 1.139 288 T CB -0.903 67.947 68.868 -0.031 0.000 0.871 288 T HN 0.299 nan 8.240 nan 0.000 0.454 289 G N 0.959 109.742 108.800 -0.028 0.000 2.599 289 G HA2 0.406 4.366 3.960 0.001 0.000 0.264 289 G HA3 0.406 4.366 3.960 0.001 0.000 0.264 289 G C -0.274 174.626 174.900 0.000 0.000 1.200 289 G CA -0.370 44.736 45.100 0.010 0.000 0.896 289 G HN 0.435 nan 8.290 nan 0.000 0.536 290 S N -1.034 114.662 115.700 -0.007 0.000 2.549 290 S HA 0.100 4.571 4.470 0.001 0.000 0.283 290 S C 1.390 175.942 174.600 -0.081 0.000 1.320 290 S CA -0.597 57.578 58.200 -0.041 0.000 1.058 290 S CB 0.241 63.422 63.200 -0.031 0.000 0.882 290 S HN 0.398 nan 8.310 nan 0.000 0.498 291 L N 4.000 125.109 121.223 -0.191 0.000 2.567 291 L HA 0.201 4.541 4.340 0.001 0.000 0.225 291 L C 2.218 178.977 176.870 -0.185 0.000 1.119 291 L CA 0.213 54.852 54.840 -0.334 0.000 0.871 291 L CB -0.327 41.211 42.059 -0.870 0.000 1.036 291 L HN 0.679 nan 8.230 nan 0.000 0.459 292 E N 0.909 121.046 120.200 -0.106 0.000 2.077 292 E HA -0.184 4.167 4.350 0.001 0.000 0.193 292 E C -0.618 175.981 176.600 -0.002 0.000 0.989 292 E CA 1.167 57.541 56.400 -0.043 0.000 0.800 292 E CB -0.655 29.024 29.700 -0.035 0.000 0.746 292 E HN 0.391 nan 8.360 nan 0.000 0.452 293 P HA -0.129 nan 4.420 nan 0.000 0.217 293 P C 1.415 178.749 177.300 0.057 0.000 1.150 293 P CA 0.992 64.105 63.100 0.022 0.000 0.832 293 P CB 0.095 31.809 31.700 0.024 0.000 0.787 294 V N 0.276 120.247 119.914 0.096 0.000 2.407 294 V HA -0.242 3.879 4.120 0.001 0.000 0.248 294 V C 2.225 178.425 176.094 0.177 0.000 1.055 294 V CA 1.739 64.148 62.300 0.182 0.000 1.049 294 V CB -1.071 30.931 31.823 0.299 0.000 0.662 294 V HN 0.179 nan 8.190 nan 0.000 0.455 295 K N 0.596 121.096 120.400 0.165 0.000 2.026 295 K HA -0.219 4.101 4.320 0.001 0.000 0.208 295 K C 2.170 178.812 176.600 0.070 0.000 1.048 295 K CA 1.946 58.317 56.287 0.141 0.000 0.929 295 K CB -0.239 32.334 32.500 0.120 0.000 0.713 295 K HN 0.728 nan 8.250 nan 0.000 0.439 296 E N 1.044 121.268 120.200 0.039 0.000 2.072 296 E HA -0.117 4.234 4.350 0.001 0.000 0.191 296 E C 1.702 178.284 176.600 -0.029 0.000 0.985 296 E CA 0.960 57.362 56.400 0.003 0.000 0.801 296 E CB -0.295 29.399 29.700 -0.010 0.000 0.750 296 E HN 0.285 nan 8.360 nan 0.000 0.452 297 N N 0.597 119.282 118.700 -0.024 0.000 2.166 297 N HA -0.116 4.625 4.740 0.001 0.000 0.186 297 N C 1.806 177.289 175.510 -0.045 0.000 1.019 297 N CA 1.222 54.207 53.050 -0.108 0.000 0.856 297 N CB -0.134 38.333 38.487 -0.034 0.000 0.993 297 N HN 0.190 nan 8.380 nan 0.000 0.426 298 M N 1.577 121.236 119.600 0.098 0.000 2.117 298 M HA -0.066 4.414 4.480 0.001 0.000 0.262 298 M C 1.905 178.266 176.300 0.101 0.000 1.065 298 M CA 1.262 56.658 55.300 0.161 0.000 1.114 298 M CB -0.753 31.913 32.600 0.109 0.000 1.361 298 M HN 0.074 nan 8.290 nan 0.000 0.408 299 K N -0.436 119.987 120.400 0.038 0.000 2.097 299 K HA -0.087 4.233 4.320 0.001 0.000 0.206 299 K C 1.998 178.590 176.600 -0.014 0.000 1.049 299 K CA 1.112 57.411 56.287 0.019 0.000 0.933 299 K CB -0.202 32.303 32.500 0.007 0.000 0.717 299 K HN 0.167 nan 8.250 nan 0.000 0.442 300 V N 0.650 120.510 119.914 -0.090 0.000 2.343 300 V HA -0.250 3.870 4.120 0.001 0.000 0.247 300 V C 1.943 177.939 176.094 -0.163 0.000 1.051 300 V CA 1.641 63.839 62.300 -0.171 0.000 1.036 300 V CB -0.603 31.041 31.823 -0.298 0.000 0.654 300 V HN 0.209 nan 8.190 nan 0.000 0.451 301 Y N 0.468 120.737 120.300 -0.052 0.000 2.181 301 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 301 Y C 2.708 178.653 175.900 0.076 0.000 1.146 301 Y CA 2.185 60.275 58.100 -0.016 0.000 1.164 301 Y CB -0.353 38.048 38.460 -0.098 0.000 0.982 301 Y HN 0.197 nan 8.280 nan 0.000 0.515 302 R N -0.313 120.302 120.500 0.191 0.000 2.087 302 R HA 0.041 4.381 4.340 0.001 0.000 0.213 302 R C 1.963 178.297 176.300 0.058 0.000 1.137 302 R CA 0.668 56.848 56.100 0.135 0.000 1.022 302 R CB -0.506 29.869 30.300 0.124 0.000 0.920 302 R HN 0.260 nan 8.270 nan 0.000 0.451 303 L N 0.688 121.931 121.223 0.034 0.000 2.027 303 L HA -0.103 4.237 4.340 0.001 0.000 0.206 303 L C 2.170 179.033 176.870 -0.012 0.000 1.074 303 L CA 1.727 56.572 54.840 0.009 0.000 0.745 303 L CB -0.264 41.798 42.059 0.006 0.000 0.898 303 L HN 0.360 nan 8.230 nan 0.000 0.433 304 E N -0.528 119.650 120.200 -0.037 0.000 2.110 304 E HA -0.020 4.330 4.350 0.001 0.000 0.193 304 E C 2.335 178.862 176.600 -0.122 0.000 0.950 304 E CA 0.323 56.690 56.400 -0.056 0.000 0.840 304 E CB 0.091 29.753 29.700 -0.062 0.000 0.809 304 E HN 0.331 nan 8.360 nan 0.000 0.465 305 L N 0.079 121.176 121.223 -0.211 0.000 2.093 305 L HA -0.032 4.308 4.340 0.001 0.000 0.208 305 L C 1.692 178.377 176.870 -0.308 0.000 1.085 305 L CA 1.317 55.858 54.840 -0.499 0.000 0.755 305 L CB -0.592 41.246 42.059 -0.367 0.000 0.904 305 L HN 0.466 nan 8.230 nan 0.000 0.435 306 G N -0.747 108.001 108.800 -0.086 0.000 2.157 306 G HA2 -0.282 3.679 3.960 0.001 0.000 0.248 306 G HA3 -0.282 3.679 3.960 0.001 0.000 0.248 306 G C 0.089 174.941 174.900 -0.080 0.000 0.979 306 G CA -0.388 44.670 45.100 -0.069 0.000 0.650 306 G HN 0.145 nan 8.290 nan 0.000 0.529 307 F N 1.810 121.817 119.950 0.095 0.000 2.484 307 F HA 0.426 4.953 4.527 0.001 0.000 0.360 307 F C 1.413 177.245 175.800 0.052 0.000 1.101 307 F CA 0.152 58.226 58.000 0.124 0.000 1.251 307 F CB 0.690 39.758 39.000 0.112 0.000 1.132 307 F HN -0.036 nan 8.300 nan 0.000 0.570 308 K N 1.580 122.121 120.400 0.235 0.000 2.219 308 K HA 0.021 4.341 4.320 0.001 0.000 0.258 308 K C 0.892 177.588 176.600 0.160 0.000 1.008 308 K CA -0.337 56.041 56.287 0.152 0.000 0.928 308 K CB 0.525 33.088 32.500 0.105 0.000 0.983 308 K HN 0.685 nan 8.250 nan 0.000 0.484 309 H N 1.237 120.342 119.070 0.058 0.000 2.387 309 H HA -0.182 4.374 4.556 0.001 0.000 0.299 309 H C 1.825 177.166 175.328 0.023 0.000 1.099 309 H CA 2.028 58.095 56.048 0.031 0.000 1.315 309 H CB 0.158 29.928 29.762 0.013 0.000 1.380 309 H HN 0.573 nan 8.280 nan 0.000 0.513 310 N N 0.686 119.460 118.700 0.124 0.000 2.120 310 N HA -0.153 4.587 4.740 0.001 0.000 0.188 310 N C 1.526 177.050 175.510 0.023 0.000 1.024 310 N CA 1.754 54.847 53.050 0.071 0.000 0.852 310 N CB -0.064 38.471 38.487 0.080 0.000 1.003 310 N HN 0.629 nan 8.380 nan 0.000 0.424 311 E N 0.183 120.416 120.200 0.054 0.000 2.077 311 E HA -0.090 4.261 4.350 0.001 0.000 0.193 311 E C 2.145 178.708 176.600 -0.062 0.000 0.989 311 E CA 0.901 57.348 56.400 0.078 0.000 0.800 311 E CB -0.043 29.814 29.700 0.261 0.000 0.746 311 E HN 0.427 nan 8.360 nan 0.000 0.452 312 I N 1.386 121.850 120.570 -0.177 0.000 2.226 312 I HA -0.303 3.868 4.170 0.001 0.000 0.245 312 I C 2.433 178.336 176.117 -0.357 0.000 1.100 312 I CA 1.317 62.377 61.300 -0.399 0.000 1.374 312 I CB -0.449 37.304 38.000 -0.412 0.000 1.057 312 I HN 0.174 nan 8.210 nan 0.000 0.413 313 Q N -0.325 119.293 119.800 -0.302 0.000 2.084 313 Q HA -0.254 4.087 4.340 0.001 0.000 0.202 313 Q C 2.261 178.192 176.000 -0.115 0.000 0.978 313 Q CA 1.465 57.141 55.803 -0.211 0.000 0.844 313 Q CB -0.441 28.215 28.738 -0.137 0.000 0.898 313 Q HN 0.619 nan 8.270 nan 0.000 0.426 314 H N 0.778 119.761 119.070 -0.144 0.000 2.321 314 H HA -0.055 4.502 4.556 0.001 0.000 0.300 314 H C 1.983 177.235 175.328 -0.128 0.000 1.087 314 H CA 1.414 57.400 56.048 -0.104 0.000 1.319 314 H CB 0.073 29.795 29.762 -0.066 0.000 1.379 314 H HN 0.226 nan 8.280 nan 0.000 0.501 315 M N 0.257 119.772 119.600 -0.141 0.000 2.077 315 M HA -0.133 4.348 4.480 0.001 0.000 0.261 315 M C 2.698 178.842 176.300 -0.260 0.000 1.070 315 M CA 1.699 56.867 55.300 -0.221 0.000 1.125 315 M CB -0.341 32.073 32.600 -0.310 0.000 1.339 315 M HN 0.302 nan 8.290 nan 0.000 0.409 316 I N -0.652 119.739 120.570 -0.298 0.000 2.361 316 I HA -0.173 3.998 4.170 0.001 0.000 0.251 316 I C 2.420 178.433 176.117 -0.174 0.000 1.133 316 I CA 1.924 63.080 61.300 -0.241 0.000 1.413 316 I CB -1.698 36.153 38.000 -0.248 0.000 1.073 316 I HN 0.320 nan 8.210 nan 0.000 0.424 317 T N -0.621 113.827 114.554 -0.177 0.000 2.746 317 T HA -0.164 4.186 4.350 0.001 0.000 0.267 317 T C 2.076 176.689 174.700 -0.145 0.000 1.039 317 T CA 1.633 63.646 62.100 -0.144 0.000 1.142 317 T CB -0.581 68.204 68.868 -0.138 0.000 0.866 317 T HN 0.426 nan 8.240 nan 0.000 0.444 318 R N 0.662 121.047 120.500 -0.192 0.000 2.075 318 R HA 0.266 4.606 4.340 0.001 0.000 0.232 318 R C 0.578 176.819 176.300 -0.099 0.000 1.126 318 R CA 0.981 56.986 56.100 -0.158 0.000 0.963 318 R CB -0.191 29.981 30.300 -0.213 0.000 0.858 318 R HN 0.462 nan 8.270 nan 0.000 0.435 319 I N 0.994 121.503 120.570 -0.100 0.000 2.502 319 I HA 0.201 4.372 4.170 0.001 0.000 0.276 319 I C -2.086 173.987 176.117 -0.074 0.000 1.057 319 I CA -2.104 59.160 61.300 -0.060 0.000 1.163 319 I CB 2.153 40.139 38.000 -0.022 0.000 1.288 319 I HN -0.193 nan 8.210 nan 0.000 0.479 320 P HA -0.090 nan 4.420 nan 0.000 0.220 320 P C 1.312 178.588 177.300 -0.040 0.000 1.148 320 P CA 1.170 64.227 63.100 -0.070 0.000 0.803 320 P CB 0.209 31.863 31.700 -0.077 0.000 0.782 321 K N -1.108 119.279 120.400 -0.020 0.000 2.280 321 K HA -0.030 4.290 4.320 0.001 0.000 0.202 321 K C 1.949 178.563 176.600 0.023 0.000 1.047 321 K CA 1.025 57.315 56.287 0.005 0.000 0.942 321 K CB -0.394 32.115 32.500 0.014 0.000 0.739 321 K HN 0.182 nan 8.250 nan 0.000 0.457 322 M N 0.397 120.002 119.600 0.008 0.000 2.213 322 M HA -0.182 4.298 4.480 0.001 0.000 0.263 322 M C 1.841 178.196 176.300 0.091 0.000 1.062 322 M CA 1.422 56.737 55.300 0.025 0.000 1.105 322 M CB -0.202 32.344 32.600 -0.091 0.000 1.385 322 M HN 0.158 nan 8.290 nan 0.000 0.417 323 L N -0.500 120.765 121.223 0.070 0.000 2.046 323 L HA -0.175 4.166 4.340 0.001 0.000 0.208 323 L C 2.310 179.256 176.870 0.126 0.000 1.077 323 L CA 1.707 56.627 54.840 0.133 0.000 0.747 323 L CB -0.832 41.315 42.059 0.147 0.000 0.896 323 L HN 0.425 nan 8.230 nan 0.000 0.432 324 T N -3.149 111.458 114.554 0.089 0.000 3.145 324 T HA 0.449 4.799 4.350 0.001 0.000 0.255 324 T C 0.609 175.335 174.700 0.044 0.000 1.039 324 T CA -0.029 62.112 62.100 0.069 0.000 0.928 324 T CB -0.013 68.893 68.868 0.063 0.000 1.029 324 T HN 0.177 nan 8.240 nan 0.000 0.554 325 A N 1.841 124.686 122.820 0.043 0.000 2.406 325 A HA 0.314 4.634 4.320 0.001 0.000 0.243 325 A C 0.621 178.211 177.584 0.010 0.000 1.082 325 A CA -0.573 51.483 52.037 0.032 0.000 0.786 325 A CB -0.030 18.999 19.000 0.048 0.000 1.029 325 A HN 0.506 nan 8.150 nan 0.000 0.495 326 N N 0.426 119.136 118.700 0.016 0.000 2.483 326 N HA -0.046 4.695 4.740 0.001 0.000 0.264 326 N C 1.108 176.612 175.510 -0.010 0.000 1.197 326 N CA 0.211 53.265 53.050 0.007 0.000 0.927 326 N CB 0.745 39.243 38.487 0.019 0.000 1.065 326 N HN 0.778 nan 8.380 nan 0.000 0.461 327 K N 4.487 124.870 120.400 -0.030 0.000 2.057 327 K HA -0.162 4.158 4.320 0.001 0.000 0.207 327 K C 1.959 178.551 176.600 -0.014 0.000 1.049 327 K CA 1.072 57.325 56.287 -0.056 0.000 0.931 327 K CB -0.017 32.449 32.500 -0.057 0.000 0.714 327 K HN 0.625 nan 8.250 nan 0.000 0.440 328 M N 0.900 120.506 119.600 0.011 0.000 2.086 328 M HA -0.191 4.289 4.480 0.001 0.000 0.261 328 M C 1.823 178.159 176.300 0.060 0.000 1.067 328 M CA 1.797 57.117 55.300 0.034 0.000 1.116 328 M CB 0.016 32.635 32.600 0.032 0.000 1.348 328 M HN 0.094 nan 8.290 nan 0.000 0.407 329 K N 0.153 120.589 120.400 0.059 0.000 2.097 329 K HA -0.123 4.198 4.320 0.001 0.000 0.206 329 K C 1.820 178.511 176.600 0.151 0.000 1.049 329 K CA 1.275 57.611 56.287 0.082 0.000 0.933 329 K CB -0.291 32.246 32.500 0.063 0.000 0.717 329 K HN 0.381 nan 8.250 nan 0.000 0.442 330 L N 0.405 121.724 121.223 0.159 0.000 2.017 330 L HA -0.197 4.143 4.340 0.001 0.000 0.208 330 L C 2.460 179.530 176.870 0.334 0.000 1.073 330 L CA 1.313 56.325 54.840 0.288 0.000 0.745 330 L CB -0.800 41.266 42.059 0.011 0.000 0.894 330 L HN 0.198 nan 8.230 nan 0.000 0.432 331 T N -0.546 114.120 114.554 0.186 0.000 2.708 331 T HA -0.167 4.183 4.350 0.001 0.000 0.266 331 T C 1.756 176.610 174.700 0.256 0.000 1.037 331 T CA 1.466 63.694 62.100 0.214 0.000 1.146 331 T CB -0.141 68.797 68.868 0.116 0.000 0.865 331 T HN 0.417 nan 8.240 nan 0.000 0.435 332 E N 0.480 120.788 120.200 0.181 0.000 2.077 332 E HA -0.103 4.247 4.350 0.001 0.000 0.193 332 E C 2.433 179.138 176.600 0.175 0.000 0.989 332 E CA 1.356 57.850 56.400 0.156 0.000 0.800 332 E CB -0.333 29.426 29.700 0.097 0.000 0.746 332 E HN 0.368 nan 8.360 nan 0.000 0.452 333 T N 1.201 115.856 114.554 0.169 0.000 2.708 333 T HA -0.165 4.185 4.350 0.001 0.000 0.266 333 T C 1.524 176.316 174.700 0.153 0.000 1.037 333 T CA 1.234 63.398 62.100 0.108 0.000 1.146 333 T CB -0.389 68.524 68.868 0.076 0.000 0.865 333 T HN 0.186 nan 8.240 nan 0.000 0.435 334 F N 2.470 122.515 119.950 0.157 0.000 2.134 334 F HA -0.108 4.420 4.527 0.001 0.000 0.299 334 F C 2.228 178.121 175.800 0.155 0.000 1.097 334 F CA 1.632 59.739 58.000 0.178 0.000 1.264 334 F CB -0.344 38.855 39.000 0.332 0.000 1.001 334 F HN 0.074 nan 8.300 nan 0.000 0.479 335 D N -0.068 120.431 120.400 0.165 0.000 2.097 335 D HA -0.280 4.360 4.640 0.001 0.000 0.195 335 D C 2.229 178.501 176.300 -0.046 0.000 0.989 335 D CA 1.700 55.717 54.000 0.028 0.000 0.827 335 D CB -0.801 40.100 40.800 0.168 0.000 0.966 335 D HN 0.393 nan 8.370 nan 0.000 0.456 336 F N 0.808 120.705 119.950 -0.089 0.000 2.102 336 F HA -0.179 4.348 4.527 0.001 0.000 0.298 336 F C 2.299 177.972 175.800 -0.212 0.000 1.105 336 F CA 1.465 59.391 58.000 -0.123 0.000 1.239 336 F CB -0.230 38.721 39.000 -0.082 0.000 0.991 336 F HN -0.136 nan 8.300 nan 0.000 0.474 337 V N -0.040 119.933 119.914 0.098 0.000 2.295 337 V HA -0.329 3.791 4.120 0.001 0.000 0.246 337 V C 2.289 178.221 176.094 -0.270 0.000 1.049 337 V CA 2.465 64.723 62.300 -0.069 0.000 1.024 337 V CB -1.112 30.675 31.823 -0.061 0.000 0.648 337 V HN 0.491 nan 8.190 nan 0.000 0.447 338 H N 0.618 119.388 119.070 -0.499 0.000 2.326 338 H HA -0.077 4.480 4.556 0.001 0.000 0.301 338 H C 2.221 177.295 175.328 -0.424 0.000 1.081 338 H CA 2.188 57.881 56.048 -0.592 0.000 1.334 338 H CB 0.083 29.128 29.762 -1.194 0.000 1.385 338 H HN 0.371 nan 8.280 nan 0.000 0.504 339 N N -0.512 117.943 118.700 -0.408 0.000 2.333 339 N HA -0.057 4.683 4.740 0.001 0.000 0.183 339 N C 2.136 177.431 175.510 -0.359 0.000 1.030 339 N CA 1.237 54.080 53.050 -0.346 0.000 0.867 339 N CB -0.341 38.046 38.487 -0.167 0.000 1.027 339 N HN 0.193 nan 8.380 nan 0.000 0.435 340 V N 2.337 121.972 119.914 -0.465 0.000 2.270 340 V HA -0.142 3.978 4.120 0.001 0.000 0.245 340 V C 2.402 178.155 176.094 -0.569 0.000 1.043 340 V CA 1.432 63.407 62.300 -0.542 0.000 1.014 340 V CB -0.535 30.756 31.823 -0.887 0.000 0.645 340 V HN 0.224 nan 8.190 nan 0.000 0.447 341 M N -0.786 118.348 119.600 -0.776 0.000 2.175 341 M HA -0.093 4.387 4.480 0.001 0.000 0.264 341 M C 1.551 177.657 176.300 -0.323 0.000 1.063 341 M CA 1.299 56.233 55.300 -0.610 0.000 1.119 341 M CB -0.214 32.049 32.600 -0.562 0.000 1.377 341 M HN 0.444 nan 8.290 nan 0.000 0.415 342 S N -0.455 115.028 115.700 -0.360 0.000 3.091 342 S HA -0.066 4.405 4.470 0.001 0.000 0.275 342 S C 0.202 174.626 174.600 -0.293 0.000 1.306 342 S CA -0.080 57.924 58.200 -0.326 0.000 1.083 342 S CB -1.157 61.921 63.200 -0.203 0.000 1.313 342 S HN 0.350 nan 8.310 nan 0.000 0.673 343 I N 3.129 123.541 120.570 -0.264 0.000 2.648 343 I HA 0.172 4.342 4.170 0.001 0.000 0.284 343 I C -1.318 174.720 176.117 -0.132 0.000 1.153 343 I CA -1.419 59.785 61.300 -0.161 0.000 1.426 343 I CB -0.382 37.558 38.000 -0.101 0.000 1.381 343 I HN 0.059 nan 8.210 nan 0.000 0.571 344 P HA 0.158 nan 4.420 nan 0.000 0.276 344 P C 0.262 177.582 177.300 0.033 0.000 1.252 344 P CA -0.148 62.951 63.100 -0.001 0.000 0.802 344 P CB 0.720 32.341 31.700 -0.131 0.000 1.035 345 H N 0.211 119.330 119.070 0.081 0.000 2.353 345 H HA -0.190 4.366 4.556 0.001 0.000 0.300 345 H C 2.080 177.505 175.328 0.161 0.000 1.090 345 H CA 2.696 58.795 56.048 0.086 0.000 1.327 345 H CB -1.049 28.694 29.762 -0.030 0.000 1.383 345 H HN 0.692 nan 8.280 nan 0.000 0.508 346 H N -0.976 118.250 119.070 0.261 0.000 2.387 346 H HA -0.086 4.470 4.556 0.001 0.000 0.299 346 H C 1.775 177.181 175.328 0.129 0.000 1.090 346 H CA 1.538 57.684 56.048 0.164 0.000 1.332 346 H CB -0.331 29.485 29.762 0.090 0.000 1.386 346 H HN 0.184 nan 8.280 nan 0.000 0.516 347 I N 1.073 121.446 120.570 -0.328 0.000 2.252 347 I HA -0.179 3.991 4.170 0.001 0.000 0.245 347 I C 2.472 178.649 176.117 0.100 0.000 1.102 347 I CA 0.991 62.238 61.300 -0.088 0.000 1.385 347 I CB -0.894 37.035 38.000 -0.118 0.000 1.064 347 I HN 0.395 nan 8.210 nan 0.000 0.414 348 I N 0.164 120.824 120.570 0.149 0.000 2.286 348 I HA -0.233 3.937 4.170 0.001 0.000 0.248 348 I C 2.559 178.853 176.117 0.295 0.000 1.115 348 I CA 0.938 62.395 61.300 0.261 0.000 1.392 348 I CB -0.314 37.908 38.000 0.370 0.000 1.065 348 I HN -0.000 nan 8.210 nan 0.000 0.418 349 V N 1.036 121.136 119.914 0.310 0.000 2.407 349 V HA -0.262 3.858 4.120 0.001 0.000 0.248 349 V C 2.418 178.600 176.094 0.146 0.000 1.055 349 V CA 1.690 64.137 62.300 0.245 0.000 1.049 349 V CB -0.651 31.316 31.823 0.240 0.000 0.662 349 V HN 0.394 nan 8.190 nan 0.000 0.455 350 K N -0.682 119.707 120.400 -0.018 0.000 2.147 350 K HA -0.077 4.244 4.320 0.001 0.000 0.205 350 K C 0.173 176.486 176.600 -0.478 0.000 1.049 350 K CA 1.150 57.254 56.287 -0.305 0.000 0.936 350 K CB -0.054 32.102 32.500 -0.573 0.000 0.722 350 K HN 0.439 nan 8.250 nan 0.000 0.446 351 F N 0.429 120.453 119.950 0.123 0.000 2.550 351 F HA 0.261 4.789 4.527 0.001 0.000 0.348 351 F C -2.071 173.780 175.800 0.085 0.000 1.219 351 F CA -2.583 55.465 58.000 0.082 0.000 1.203 351 F CB 1.362 40.390 39.000 0.046 0.000 1.436 351 F HN -0.120 nan 8.300 nan 0.000 0.541 352 P HA -0.129 nan 4.420 nan 0.000 0.237 352 P C 1.299 178.742 177.300 0.238 0.000 1.178 352 P CA 0.807 64.055 63.100 0.247 0.000 0.766 352 P CB 0.156 31.928 31.700 0.121 0.000 0.876 353 Q N -0.341 119.563 119.800 0.174 0.000 2.291 353 Q HA -0.087 4.254 4.340 0.001 0.000 0.206 353 Q C 1.962 178.003 176.000 0.068 0.000 0.976 353 Q CA 1.016 56.888 55.803 0.116 0.000 0.875 353 Q CB -1.695 27.101 28.738 0.095 0.000 0.927 353 Q HN 0.196 nan 8.270 nan 0.000 0.450 354 V N 0.629 120.553 119.914 0.016 0.000 2.407 354 V HA -0.241 3.879 4.120 0.001 0.000 0.248 354 V C 1.788 177.811 176.094 -0.118 0.000 1.055 354 V CA 1.464 63.701 62.300 -0.104 0.000 1.049 354 V CB -0.602 31.103 31.823 -0.197 0.000 0.662 354 V HN 0.171 nan 8.190 nan 0.000 0.455 355 F N 0.824 120.814 119.950 0.067 0.000 2.171 355 F HA -0.099 4.429 4.527 0.001 0.000 0.300 355 F C 2.353 178.170 175.800 0.028 0.000 1.090 355 F CA 1.994 60.034 58.000 0.067 0.000 1.293 355 F CB -0.905 38.152 39.000 0.095 0.000 1.013 355 F HN 0.283 nan 8.300 nan 0.000 0.486 356 N N -0.296 118.515 118.700 0.184 0.000 2.188 356 N HA -0.102 4.638 4.740 0.001 0.000 0.184 356 N C 0.490 176.015 175.510 0.024 0.000 1.018 356 N CA 0.916 54.020 53.050 0.091 0.000 0.858 356 N CB -0.379 38.149 38.487 0.068 0.000 0.989 356 N HN 0.056 nan 8.380 nan 0.000 0.426 357 T N 1.727 116.274 114.554 -0.012 0.000 2.860 357 T HA 0.150 4.500 4.350 0.001 0.000 0.299 357 T C 0.137 174.751 174.700 -0.143 0.000 1.045 357 T CA -0.369 61.682 62.100 -0.081 0.000 1.071 357 T CB 0.541 69.350 68.868 -0.099 0.000 0.985 357 T HN 0.228 nan 8.240 nan 0.000 0.537 358 R N 2.156 122.503 120.500 -0.255 0.000 2.340 358 R HA 0.284 4.625 4.340 0.001 0.000 0.300 358 R C 0.807 176.798 176.300 -0.515 0.000 1.069 358 R CA -0.750 55.098 56.100 -0.420 0.000 0.984 358 R CB 0.330 30.243 30.300 -0.645 0.000 1.003 358 R HN 0.403 nan 8.270 nan 0.000 0.459 359 L N 3.581 124.568 121.223 -0.393 0.000 2.083 359 L HA -0.170 4.170 4.340 0.001 0.000 0.209 359 L C 1.947 178.625 176.870 -0.320 0.000 1.083 359 L CA 1.636 56.279 54.840 -0.328 0.000 0.752 359 L CB -0.732 41.194 42.059 -0.222 0.000 0.899 359 L HN 0.815 nan 8.230 nan 0.000 0.433 360 F N 0.049 119.918 119.950 -0.135 0.000 2.171 360 F HA -0.145 4.382 4.527 0.001 0.000 0.300 360 F C 2.318 178.055 175.800 -0.105 0.000 1.090 360 F CA 1.741 59.667 58.000 -0.123 0.000 1.293 360 F CB -1.608 37.350 39.000 -0.071 0.000 1.013 360 F HN 0.145 nan 8.300 nan 0.000 0.486 361 K N 1.302 121.733 120.400 0.050 0.000 2.057 361 K HA -0.114 4.207 4.320 0.001 0.000 0.207 361 K C 1.939 178.561 176.600 0.037 0.000 1.049 361 K CA 1.968 58.367 56.287 0.186 0.000 0.931 361 K CB -0.366 32.070 32.500 -0.108 0.000 0.714 361 K HN 0.282 nan 8.250 nan 0.000 0.440 362 V N 2.093 121.938 119.914 -0.114 0.000 2.358 362 V HA -0.221 3.900 4.120 0.001 0.000 0.246 362 V C 2.252 178.288 176.094 -0.097 0.000 1.047 362 V CA 1.838 64.072 62.300 -0.111 0.000 1.035 362 V CB -0.417 31.288 31.823 -0.197 0.000 0.658 362 V HN 0.356 nan 8.190 nan 0.000 0.452 363 K N 0.212 120.461 120.400 -0.253 0.000 2.057 363 K HA -0.195 4.126 4.320 0.001 0.000 0.207 363 K C 2.098 178.762 176.600 0.106 0.000 1.049 363 K CA 1.749 57.905 56.287 -0.220 0.000 0.931 363 K CB -0.263 32.058 32.500 -0.297 0.000 0.714 363 K HN 0.640 nan 8.250 nan 0.000 0.440 364 E N 1.025 121.282 120.200 0.095 0.000 2.038 364 E HA -0.189 4.161 4.350 0.001 0.000 0.195 364 E C 2.188 178.886 176.600 0.163 0.000 1.000 364 E CA 1.037 57.503 56.400 0.110 0.000 0.803 364 E CB -0.220 29.544 29.700 0.107 0.000 0.750 364 E HN 0.261 nan 8.360 nan 0.000 0.448 365 R N 0.157 120.758 120.500 0.169 0.000 2.081 365 R HA -0.170 4.170 4.340 0.001 0.000 0.235 365 R C 2.462 178.882 176.300 0.199 0.000 1.131 365 R CA 1.719 57.921 56.100 0.171 0.000 0.960 365 R CB -0.573 29.786 30.300 0.099 0.000 0.856 365 R HN 0.344 nan 8.270 nan 0.000 0.436 366 H N 1.137 120.299 119.070 0.154 0.000 2.353 366 H HA -0.032 4.525 4.556 0.001 0.000 0.300 366 H C 1.949 177.381 175.328 0.174 0.000 1.090 366 H CA 1.515 57.668 56.048 0.175 0.000 1.327 366 H CB -0.191 29.736 29.762 0.275 0.000 1.383 366 H HN 0.053 nan 8.280 nan 0.000 0.508 367 L N -1.008 120.253 121.223 0.064 0.000 2.046 367 L HA -0.151 4.190 4.340 0.001 0.000 0.208 367 L C 2.201 179.040 176.870 -0.052 0.000 1.077 367 L CA 1.065 55.878 54.840 -0.045 0.000 0.747 367 L CB -0.543 41.535 42.059 0.033 0.000 0.896 367 L HN 0.270 nan 8.230 nan 0.000 0.432 368 F N 0.325 120.174 119.950 -0.169 0.000 2.102 368 F HA -0.251 4.277 4.527 0.001 0.000 0.298 368 F C 2.270 178.036 175.800 -0.056 0.000 1.105 368 F CA 1.376 59.191 58.000 -0.309 0.000 1.239 368 F CB -0.416 38.450 39.000 -0.223 0.000 0.991 368 F HN -0.056 nan 8.300 nan 0.000 0.474 369 L N -0.042 121.318 121.223 0.228 0.000 2.083 369 L HA -0.161 4.179 4.340 0.001 0.000 0.209 369 L C 2.237 179.187 176.870 0.134 0.000 1.083 369 L CA 2.316 57.254 54.840 0.164 0.000 0.752 369 L CB -1.533 40.564 42.059 0.064 0.000 0.899 369 L HN 0.177 nan 8.230 nan 0.000 0.433 370 T N -0.753 113.789 114.554 -0.018 0.000 2.746 370 T HA -0.228 4.122 4.350 0.001 0.000 0.267 370 T C 1.744 176.504 174.700 0.099 0.000 1.039 370 T CA 1.705 63.769 62.100 -0.060 0.000 1.142 370 T CB -0.680 68.028 68.868 -0.267 0.000 0.866 370 T HN 0.572 nan 8.240 nan 0.000 0.444 371 Y N 2.468 122.743 120.300 -0.043 0.000 2.224 371 Y HA 0.194 4.745 4.550 0.001 0.000 0.289 371 Y C 0.869 176.778 175.900 0.015 0.000 1.146 371 Y CA -0.181 57.907 58.100 -0.019 0.000 1.182 371 Y CB -1.276 37.160 38.460 -0.039 0.000 0.983 371 Y HN 0.128 nan 8.280 nan 0.000 0.524 372 L N 0.000 121.383 121.223 0.266 0.000 2.949 372 L HA 0.000 4.340 4.340 0.001 0.000 0.249 372 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 372 L CB 0.000 42.218 42.059 0.265 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502