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 2iw6_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.836 175.900 -0.107 0.000 1.272 178 Y CA 0.000 58.000 58.100 -0.166 0.000 1.940 178 Y CB 0.000 38.371 38.460 -0.148 0.000 1.050 179 H N 0.262 119.404 119.070 0.120 0.000 2.426 179 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 179 H C 1.807 177.213 175.328 0.130 0.000 1.107 179 H CA 1.975 58.085 56.048 0.104 0.000 1.298 179 H CB 0.399 30.192 29.762 0.052 0.000 1.377 179 H HN 0.248 nan 8.280 nan 0.000 0.519 180 E N 0.280 120.604 120.200 0.207 0.000 2.075 180 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 180 E C 1.576 178.300 176.600 0.206 0.000 0.969 180 E CA 0.750 57.264 56.400 0.189 0.000 0.815 180 E CB 0.078 29.851 29.700 0.121 0.000 0.776 180 E HN 0.297 nan 8.360 nan 0.000 0.457 181 D N 0.002 120.504 120.400 0.169 0.000 2.149 181 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 181 D C 1.857 178.270 176.300 0.188 0.000 0.990 181 D CA 0.916 55.015 54.000 0.166 0.000 0.839 181 D CB -0.086 40.810 40.800 0.159 0.000 0.948 181 D HN 0.258 nan 8.370 nan 0.000 0.460 182 I N -0.292 120.393 120.570 0.193 0.000 2.163 182 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 182 I C 2.303 178.537 176.117 0.195 0.000 1.081 182 I CA 1.057 62.468 61.300 0.186 0.000 1.353 182 I CB -0.222 37.862 38.000 0.141 0.000 1.054 182 I HN 0.074 nan 8.210 nan 0.000 0.407 183 H N 0.713 119.861 119.070 0.130 0.000 2.319 183 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 183 H C 2.259 177.703 175.328 0.192 0.000 1.092 183 H CA 2.536 58.673 56.048 0.149 0.000 1.302 183 H CB -0.198 29.676 29.762 0.187 0.000 1.373 183 H HN 0.139 nan 8.280 nan 0.000 0.497 184 T N -0.274 114.423 114.554 0.237 0.000 2.635 184 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 184 T C 1.614 176.396 174.700 0.136 0.000 1.040 184 T CA 1.763 63.965 62.100 0.170 0.000 1.156 184 T CB -0.759 68.219 68.868 0.183 0.000 0.863 184 T HN 0.459 nan 8.240 nan 0.000 0.430 185 Y N 1.514 121.837 120.300 0.040 0.000 2.200 185 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 185 Y C 2.048 177.957 175.900 0.014 0.000 1.137 185 Y CA 0.948 59.063 58.100 0.026 0.000 1.163 185 Y CB -0.586 37.887 38.460 0.021 0.000 0.988 185 Y HN 0.127 nan 8.280 nan 0.000 0.518 186 L N -0.196 120.962 121.223 -0.108 0.000 2.127 186 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 186 L C 2.614 179.489 176.870 0.008 0.000 1.089 186 L CA 1.112 55.836 54.840 -0.193 0.000 0.757 186 L CB -0.449 41.397 42.059 -0.355 0.000 0.899 186 L HN 0.152 nan 8.230 nan 0.000 0.434 187 R N -0.160 120.367 120.500 0.043 0.000 2.092 187 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 187 R C 2.026 178.337 176.300 0.018 0.000 1.119 187 R CA 1.168 57.312 56.100 0.075 0.000 0.970 187 R CB -0.328 29.960 30.300 -0.020 0.000 0.864 187 R HN 0.515 nan 8.270 nan 0.000 0.440 188 E N 0.295 120.475 120.200 -0.033 0.000 2.006 188 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 188 E C 1.722 178.269 176.600 -0.088 0.000 0.993 188 E CA 1.081 57.454 56.400 -0.045 0.000 0.808 188 E CB 0.004 29.685 29.700 -0.033 0.000 0.764 188 E HN -0.051 nan 8.360 nan 0.000 0.449 189 M N 1.505 120.972 119.600 -0.220 0.000 2.195 189 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 189 M C 1.947 178.199 176.300 -0.079 0.000 1.066 189 M CA 1.962 57.130 55.300 -0.219 0.000 1.089 189 M CB -0.564 31.774 32.600 -0.436 0.000 1.377 189 M HN 0.344 nan 8.290 nan 0.000 0.411 190 E N -1.610 118.583 120.200 -0.012 0.000 2.208 190 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 190 E C 1.715 178.337 176.600 0.037 0.000 0.988 190 E CA 1.244 57.680 56.400 0.059 0.000 0.828 190 E CB -0.493 29.305 29.700 0.164 0.000 0.763 190 E HN 0.306 nan 8.360 nan 0.000 0.478 191 V N 1.345 121.271 119.914 0.020 0.000 2.488 191 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 191 V C 2.175 178.275 176.094 0.010 0.000 1.046 191 V CA 1.870 64.180 62.300 0.018 0.000 1.053 191 V CB -0.343 31.490 31.823 0.018 0.000 0.679 191 V HN 0.221 nan 8.190 nan 0.000 0.458 192 K N -0.784 119.614 120.400 -0.003 0.000 2.217 192 K HA -0.088 4.231 4.320 -0.000 0.000 0.202 192 K C 1.738 178.339 176.600 0.002 0.000 1.051 192 K CA 1.395 57.679 56.287 -0.004 0.000 0.952 192 K CB -0.213 32.279 32.500 -0.014 0.000 0.736 192 K HN 0.438 nan 8.250 nan 0.000 0.453 193 C N 1.174 120.477 119.300 0.006 0.000 2.754 193 C HA 0.170 4.630 4.460 -0.000 0.000 0.276 193 C C 0.741 175.750 174.990 0.032 0.000 1.264 193 C CA -0.803 58.226 59.018 0.019 0.000 1.700 193 C CB -0.894 26.859 27.740 0.022 0.000 1.885 193 C HN 0.256 nan 8.230 nan 0.000 0.607 194 K N 2.284 122.703 120.400 0.031 0.000 2.412 194 K HA 0.185 4.505 4.320 -0.000 0.000 0.281 194 K C -2.131 174.494 176.600 0.041 0.000 1.027 194 K CA -0.827 55.484 56.287 0.041 0.000 0.989 194 K CB 0.534 33.055 32.500 0.035 0.000 0.935 194 K HN 0.116 nan 8.250 nan 0.000 0.475 195 P HA 0.004 nan 4.420 nan 0.000 0.272 195 P C -1.019 176.332 177.300 0.085 0.000 1.254 195 P CA -0.140 63.001 63.100 0.068 0.000 0.795 195 P CB 0.420 32.194 31.700 0.125 0.000 1.022 196 K N 0.202 120.668 120.400 0.111 0.000 2.322 196 K HA 0.122 4.442 4.320 -0.000 0.000 0.283 196 K C 1.126 177.822 176.600 0.160 0.000 1.042 196 K CA -0.453 55.904 56.287 0.117 0.000 0.958 196 K CB 0.519 33.084 32.500 0.108 0.000 0.984 196 K HN 0.087 nan 8.250 nan 0.000 0.473 197 V N 2.375 122.326 119.914 0.061 0.000 2.332 197 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 197 V C 1.709 177.781 176.094 -0.037 0.000 1.055 197 V CA 2.351 64.652 62.300 0.002 0.000 1.038 197 V CB -0.363 31.433 31.823 -0.046 0.000 0.651 197 V HN 1.067 nan 8.190 nan 0.000 0.450 198 G N -1.481 107.312 108.800 -0.012 0.000 3.337 198 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.246 198 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.246 198 G C 1.042 175.923 174.900 -0.031 0.000 1.131 198 G CA 0.324 45.394 45.100 -0.050 0.000 0.773 198 G HN 0.654 nan 8.290 nan 0.000 0.544 199 Y N -0.119 120.170 120.300 -0.018 0.000 2.256 199 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 199 Y C 2.213 178.108 175.900 -0.009 0.000 1.155 199 Y CA 1.547 59.638 58.100 -0.014 0.000 1.203 199 Y CB -0.339 38.114 38.460 -0.010 0.000 0.980 199 Y HN 0.195 nan 8.280 nan 0.000 0.530 200 M N 1.287 120.632 119.600 -0.426 0.000 2.254 200 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 200 M C 2.200 178.454 176.300 -0.076 0.000 1.066 200 M CA 1.602 56.745 55.300 -0.261 0.000 1.123 200 M CB -0.522 31.822 32.600 -0.427 0.000 1.388 200 M HN 0.270 nan 8.290 nan 0.000 0.425 201 K N 0.271 120.623 120.400 -0.081 0.000 2.211 201 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 201 K C 1.354 177.951 176.600 -0.005 0.000 1.050 201 K CA 1.423 57.686 56.287 -0.041 0.000 0.945 201 K CB -0.100 32.371 32.500 -0.048 0.000 0.732 201 K HN 0.396 nan 8.250 nan 0.000 0.451 202 K N 0.332 120.745 120.400 0.022 0.000 2.379 202 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 202 K C 0.269 176.899 176.600 0.051 0.000 1.031 202 K CA -0.012 56.297 56.287 0.036 0.000 1.037 202 K CB 0.396 32.923 32.500 0.046 0.000 0.824 202 K HN 0.061 nan 8.250 nan 0.000 0.516 203 Q N 1.084 120.931 119.800 0.078 0.000 2.307 203 Q HA 0.051 4.391 4.340 -0.000 0.000 0.261 203 Q C -2.003 174.025 176.000 0.046 0.000 1.051 203 Q CA -1.249 54.603 55.803 0.082 0.000 0.911 203 Q CB 0.996 29.816 28.738 0.136 0.000 1.227 203 Q HN 0.068 nan 8.270 nan 0.000 0.418 204 P HA -0.045 nan 4.420 nan 0.000 0.225 204 P C 0.415 177.729 177.300 0.022 0.000 1.156 204 P CA 0.813 63.926 63.100 0.022 0.000 0.787 204 P CB 0.528 32.237 31.700 0.016 0.000 0.802 205 D N -1.099 119.320 120.400 0.031 0.000 2.469 205 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 205 D C 0.431 176.752 176.300 0.035 0.000 1.135 205 D CA -0.147 53.870 54.000 0.028 0.000 0.834 205 D CB 0.235 41.052 40.800 0.028 0.000 1.009 205 D HN 0.119 nan 8.370 nan 0.000 0.507 206 I N -1.355 119.243 120.570 0.047 0.000 2.797 206 I HA 0.651 4.821 4.170 -0.000 0.000 0.307 206 I C 0.030 176.170 176.117 0.039 0.000 1.033 206 I CA -0.831 60.501 61.300 0.053 0.000 1.071 206 I CB 2.054 40.103 38.000 0.082 0.000 1.255 206 I HN -0.173 nan 8.210 nan 0.000 0.445 207 T N -1.095 113.477 114.554 0.031 0.000 2.910 207 T HA 0.382 4.732 4.350 -0.000 0.000 0.287 207 T C 0.422 175.128 174.700 0.010 0.000 1.050 207 T CA -0.908 61.197 62.100 0.009 0.000 1.011 207 T CB 1.549 70.417 68.868 0.001 0.000 1.195 207 T HN 0.655 nan 8.240 nan 0.000 0.540 208 N N 0.243 118.934 118.700 -0.015 0.000 2.494 208 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 208 N C 1.654 177.180 175.510 0.026 0.000 1.076 208 N CA 0.718 53.763 53.050 -0.009 0.000 0.908 208 N CB 0.101 38.565 38.487 -0.038 0.000 0.967 208 N HN 0.615 nan 8.380 nan 0.000 0.449 209 S N 0.683 116.395 115.700 0.020 0.000 2.439 209 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 209 S C 1.979 176.604 174.600 0.041 0.000 1.029 209 S CA 0.055 58.270 58.200 0.026 0.000 0.946 209 S CB 0.158 63.359 63.200 0.002 0.000 0.797 209 S HN 0.115 nan 8.310 nan 0.000 0.504 210 M N 0.949 120.572 119.600 0.039 0.000 2.086 210 M HA -0.035 4.444 4.480 -0.000 0.000 0.261 210 M C 2.554 178.896 176.300 0.070 0.000 1.067 210 M CA 1.474 56.802 55.300 0.047 0.000 1.116 210 M CB -0.501 32.124 32.600 0.043 0.000 1.348 210 M HN 0.291 nan 8.290 nan 0.000 0.407 211 R N 0.621 121.171 120.500 0.083 0.000 2.127 211 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 211 R C 2.049 178.417 176.300 0.112 0.000 1.134 211 R CA 1.628 57.793 56.100 0.109 0.000 0.975 211 R CB -0.188 30.183 30.300 0.120 0.000 0.865 211 R HN 0.389 nan 8.270 nan 0.000 0.447 212 A N 0.750 123.633 122.820 0.106 0.000 1.929 212 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 212 A C 2.101 179.766 177.584 0.136 0.000 1.176 212 A CA 0.970 53.084 52.037 0.129 0.000 0.628 212 A CB -0.301 18.792 19.000 0.156 0.000 0.816 212 A HN 0.314 nan 8.150 nan 0.000 0.444 213 I N -0.660 119.980 120.570 0.117 0.000 2.315 213 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 213 I C 2.418 178.634 176.117 0.165 0.000 1.117 213 I CA 1.164 62.536 61.300 0.121 0.000 1.404 213 I CB -0.157 37.887 38.000 0.072 0.000 1.071 213 I HN 0.448 nan 8.210 nan 0.000 0.419 214 L N 0.263 121.578 121.223 0.154 0.000 2.027 214 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 214 L C 2.259 179.312 176.870 0.305 0.000 1.074 214 L CA 1.799 56.769 54.840 0.217 0.000 0.745 214 L CB -0.410 41.742 42.059 0.155 0.000 0.898 214 L HN -0.044 nan 8.230 nan 0.000 0.433 215 V N -0.125 119.907 119.914 0.197 0.000 2.809 215 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 215 V C 2.130 178.299 176.094 0.125 0.000 1.080 215 V CA 1.703 64.088 62.300 0.141 0.000 1.102 215 V CB -0.718 31.152 31.823 0.078 0.000 0.705 215 V HN 0.556 nan 8.190 nan 0.000 0.475 216 D N -0.981 119.515 120.400 0.160 0.000 2.103 216 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 216 D C 1.876 178.285 176.300 0.182 0.000 0.978 216 D CA 1.240 55.327 54.000 0.145 0.000 0.829 216 D CB -0.188 40.706 40.800 0.156 0.000 0.981 216 D HN 0.488 nan 8.370 nan 0.000 0.464 217 W N 1.128 122.465 121.300 0.062 0.000 2.325 217 W HA -0.180 4.480 4.660 0.000 0.000 0.299 217 W C 1.596 178.163 176.519 0.081 0.000 1.215 217 W CA 1.390 58.777 57.345 0.069 0.000 1.244 217 W CB -0.351 29.151 29.460 0.071 0.000 1.140 217 W HN 0.046 nan 8.180 nan 0.000 0.523 218 L N -0.322 120.915 121.223 0.024 0.000 2.131 218 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 218 L C 2.244 179.034 176.870 -0.134 0.000 1.092 218 L CA 1.131 55.876 54.840 -0.159 0.000 0.759 218 L CB -1.134 40.943 42.059 0.031 0.000 0.903 218 L HN -0.104 nan 8.230 nan 0.000 0.435 219 V N -0.043 119.841 119.914 -0.050 0.000 2.358 219 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 219 V C 2.337 178.403 176.094 -0.047 0.000 1.047 219 V CA 1.687 63.971 62.300 -0.025 0.000 1.035 219 V CB -0.452 31.380 31.823 0.015 0.000 0.658 219 V HN 0.490 nan 8.190 nan 0.000 0.452 220 E N 0.014 120.170 120.200 -0.073 0.000 2.110 220 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 220 E C 2.242 178.763 176.600 -0.131 0.000 0.988 220 E CA 1.467 57.818 56.400 -0.082 0.000 0.804 220 E CB -0.267 29.394 29.700 -0.065 0.000 0.745 220 E HN 0.481 nan 8.360 nan 0.000 0.458 221 V N 1.159 120.925 119.914 -0.247 0.000 2.358 221 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 221 V C 2.439 178.527 176.094 -0.010 0.000 1.047 221 V CA 1.932 64.118 62.300 -0.190 0.000 1.035 221 V CB -1.011 30.529 31.823 -0.471 0.000 0.658 221 V HN 0.403 nan 8.190 nan 0.000 0.452 222 G N -0.481 108.299 108.800 -0.033 0.000 2.442 222 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 222 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 222 G C 1.524 176.448 174.900 0.041 0.000 1.141 222 G CA 0.773 45.893 45.100 0.033 0.000 0.763 222 G HN 0.484 nan 8.290 nan 0.000 0.554 223 E N 0.317 120.519 120.200 0.002 0.000 2.033 223 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 223 E C 2.397 178.965 176.600 -0.053 0.000 0.979 223 E CA 1.089 57.485 56.400 -0.007 0.000 0.802 223 E CB -0.357 29.334 29.700 -0.014 0.000 0.763 223 E HN 0.449 nan 8.360 nan 0.000 0.449 224 E N 0.317 120.450 120.200 -0.111 0.000 2.171 224 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 224 E C 1.165 177.496 176.600 -0.449 0.000 0.997 224 E CA 1.284 57.519 56.400 -0.276 0.000 0.810 224 E CB -0.278 29.221 29.700 -0.336 0.000 0.738 224 E HN 0.327 nan 8.360 nan 0.000 0.467 225 Y N 0.342 120.597 120.300 -0.074 0.000 2.485 225 Y HA 0.263 4.813 4.550 -0.000 0.000 0.260 225 Y C 0.068 175.950 175.900 -0.031 0.000 1.173 225 Y CA -0.048 58.007 58.100 -0.074 0.000 1.252 225 Y CB 0.543 38.920 38.460 -0.138 0.000 1.123 225 Y HN -0.177 nan 8.280 nan 0.000 0.524 226 K N 0.201 120.639 120.400 0.064 0.000 3.096 226 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 226 K C -0.630 176.029 176.600 0.098 0.000 1.043 226 K CA 0.466 56.790 56.287 0.062 0.000 0.758 226 K CB -2.384 30.139 32.500 0.038 0.000 1.260 226 K HN 0.427 nan 8.250 nan 0.000 0.481 227 L N 0.898 122.188 121.223 0.112 0.000 2.439 227 L HA 0.170 4.510 4.340 -0.000 0.000 0.261 227 L C 1.419 178.361 176.870 0.120 0.000 1.153 227 L CA -0.672 54.241 54.840 0.121 0.000 0.808 227 L CB 0.385 42.519 42.059 0.125 0.000 1.126 227 L HN 0.044 nan 8.230 nan 0.000 0.460 228 Q N 1.062 120.935 119.800 0.121 0.000 2.421 228 Q HA 0.051 4.391 4.340 -0.000 0.000 0.255 228 Q C 0.474 176.558 176.000 0.139 0.000 1.013 228 Q CA -0.167 55.711 55.803 0.125 0.000 0.895 228 Q CB 0.633 29.436 28.738 0.108 0.000 1.271 228 Q HN 0.499 nan 8.270 nan 0.000 0.460 229 N N 1.705 120.501 118.700 0.160 0.000 2.166 229 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 229 N C 1.475 177.119 175.510 0.224 0.000 1.019 229 N CA 1.091 54.262 53.050 0.201 0.000 0.856 229 N CB 0.007 38.624 38.487 0.217 0.000 0.993 229 N HN 0.584 nan 8.380 nan 0.000 0.426 230 E N 0.922 121.192 120.200 0.117 0.000 2.058 230 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 230 E C 1.509 178.175 176.600 0.110 0.000 0.997 230 E CA 1.807 58.250 56.400 0.072 0.000 0.801 230 E CB -0.550 29.177 29.700 0.046 0.000 0.746 230 E HN 0.262 nan 8.360 nan 0.000 0.450 231 T N 1.468 116.089 114.554 0.112 0.000 2.665 231 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 231 T C 1.815 176.543 174.700 0.046 0.000 1.035 231 T CA 1.437 63.592 62.100 0.092 0.000 1.151 231 T CB -0.464 68.475 68.868 0.118 0.000 0.862 231 T HN 0.197 nan 8.240 nan 0.000 0.438 232 L N -0.255 121.013 121.223 0.074 0.000 2.017 232 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 232 L C 2.558 179.401 176.870 -0.046 0.000 1.073 232 L CA 1.866 56.716 54.840 0.016 0.000 0.745 232 L CB -0.356 41.719 42.059 0.027 0.000 0.894 232 L HN 0.353 nan 8.230 nan 0.000 0.432 233 H N -0.461 118.574 119.070 -0.058 0.000 2.319 233 H HA -0.199 4.357 4.556 0.000 0.000 0.299 233 H C 2.229 177.456 175.328 -0.168 0.000 1.092 233 H CA 2.072 58.073 56.048 -0.079 0.000 1.302 233 H CB -0.142 29.591 29.762 -0.048 0.000 1.373 233 H HN 0.242 nan 8.280 nan 0.000 0.497 234 L N -0.470 120.677 121.223 -0.127 0.000 1.994 234 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 234 L C 2.747 179.096 176.870 -0.868 0.000 1.071 234 L CA 1.027 55.561 54.840 -0.510 0.000 0.745 234 L CB -0.630 41.152 42.059 -0.460 0.000 0.892 234 L HN 0.350 nan 8.230 nan 0.000 0.431 235 A N -0.501 122.026 122.820 -0.489 0.000 1.948 235 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 235 A C 2.302 179.777 177.584 -0.182 0.000 1.177 235 A CA 2.030 53.889 52.037 -0.297 0.000 0.636 235 A CB -0.824 18.133 19.000 -0.072 0.000 0.815 235 A HN 0.251 nan 8.150 nan 0.000 0.449 236 V N 0.914 120.732 119.914 -0.160 0.000 2.379 236 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 236 V C 2.473 178.545 176.094 -0.036 0.000 1.044 236 V CA 1.883 64.144 62.300 -0.064 0.000 1.036 236 V CB -0.897 30.883 31.823 -0.071 0.000 0.664 236 V HN 0.792 nan 8.190 nan 0.000 0.453 237 N N -0.229 118.412 118.700 -0.099 0.000 2.205 237 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 237 N C 1.907 177.476 175.510 0.100 0.000 1.015 237 N CA 1.734 54.772 53.050 -0.019 0.000 0.862 237 N CB -0.109 38.345 38.487 -0.056 0.000 0.986 237 N HN 0.499 nan 8.380 nan 0.000 0.429 238 Y N 1.198 121.485 120.300 -0.021 0.000 2.184 238 Y HA 0.043 4.593 4.550 -0.000 0.000 0.290 238 Y C 2.460 178.364 175.900 0.006 0.000 1.129 238 Y CA 0.105 58.187 58.100 -0.030 0.000 1.144 238 Y CB -0.832 37.585 38.460 -0.071 0.000 0.995 238 Y HN -0.004 nan 8.280 nan 0.000 0.513 239 I N 0.027 120.688 120.570 0.151 0.000 2.208 239 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 239 I C 2.008 178.173 176.117 0.081 0.000 1.097 239 I CA 1.648 63.013 61.300 0.107 0.000 1.363 239 I CB -0.269 37.783 38.000 0.086 0.000 1.051 239 I HN 0.120 nan 8.210 nan 0.000 0.413 240 D N 0.419 120.855 120.400 0.060 0.000 2.097 240 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 240 D C 2.384 178.591 176.300 -0.155 0.000 0.984 240 D CA 1.119 55.109 54.000 -0.016 0.000 0.826 240 D CB -0.126 40.755 40.800 0.135 0.000 0.973 240 D HN 0.227 nan 8.370 nan 0.000 0.460 241 R N -0.357 120.132 120.500 -0.019 0.000 2.073 241 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 241 R C 2.280 178.536 176.300 -0.074 0.000 1.134 241 R CA 0.822 56.900 56.100 -0.037 0.000 0.952 241 R CB -0.543 29.777 30.300 0.033 0.000 0.850 241 R HN 0.136 nan 8.270 nan 0.000 0.433 242 F N 1.521 121.391 119.950 -0.133 0.000 2.043 242 F HA -0.256 4.270 4.527 -0.000 0.000 0.297 242 F C 1.837 177.513 175.800 -0.208 0.000 1.118 242 F CA 1.737 59.650 58.000 -0.145 0.000 1.202 242 F CB -0.217 38.720 39.000 -0.104 0.000 0.965 242 F HN -0.066 nan 8.300 nan 0.000 0.482 243 L N -0.940 120.176 121.223 -0.178 0.000 2.376 243 L HA -0.144 4.195 4.340 -0.000 0.000 0.219 243 L C 2.323 178.826 176.870 -0.611 0.000 1.133 243 L CA 0.701 55.320 54.840 -0.368 0.000 0.816 243 L CB -0.821 41.013 42.059 -0.376 0.000 0.933 243 L HN 0.086 nan 8.230 nan 0.000 0.449 244 S N 0.022 115.339 115.700 -0.638 0.000 2.370 244 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 244 S C 2.068 176.538 174.600 -0.216 0.000 1.033 244 S CA 1.868 59.850 58.200 -0.364 0.000 1.011 244 S CB -0.085 62.982 63.200 -0.222 0.000 0.852 244 S HN 0.660 nan 8.310 nan 0.000 0.457 245 S N -0.972 114.561 115.700 -0.277 0.000 2.526 245 S HA 0.359 4.829 4.470 -0.000 0.000 0.220 245 S C 0.300 174.726 174.600 -0.290 0.000 1.017 245 S CA -0.368 57.689 58.200 -0.238 0.000 0.930 245 S CB 0.180 63.252 63.200 -0.212 0.000 0.856 245 S HN 0.115 nan 8.310 nan 0.000 0.497 246 M N 2.377 121.728 119.600 -0.416 0.000 2.181 246 M HA 0.473 4.953 4.480 -0.000 0.000 0.323 246 M C -0.401 175.782 176.300 -0.195 0.000 1.004 246 M CA -0.355 54.697 55.300 -0.414 0.000 0.941 246 M CB 1.172 33.230 32.600 -0.904 0.000 1.579 246 M HN 0.123 nan 8.290 nan 0.000 0.427 247 S N 2.522 118.165 115.700 -0.096 0.000 2.528 247 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 247 S C -0.488 174.127 174.600 0.026 0.000 1.297 247 S CA -0.385 57.804 58.200 -0.018 0.000 1.052 247 S CB 0.263 63.456 63.200 -0.011 0.000 0.917 247 S HN 0.503 nan 8.310 nan 0.000 0.492 248 V N 6.623 126.574 119.914 0.061 0.000 2.638 248 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 248 V C -0.030 176.104 176.094 0.066 0.000 1.052 248 V CA -0.851 61.501 62.300 0.087 0.000 0.885 248 V CB 1.822 33.729 31.823 0.140 0.000 0.999 248 V HN 0.795 nan 8.190 nan 0.000 0.424 249 L N 4.213 125.469 121.223 0.056 0.000 2.453 249 L HA 0.377 4.717 4.340 -0.000 0.000 0.261 249 L C 1.966 178.866 176.870 0.050 0.000 1.179 249 L CA -0.267 54.601 54.840 0.047 0.000 0.813 249 L CB 0.651 42.734 42.059 0.040 0.000 1.110 249 L HN 0.850 nan 8.230 nan 0.000 0.466 250 R N 0.959 121.484 120.500 0.042 0.000 2.148 250 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 250 R C 1.554 177.879 176.300 0.042 0.000 1.103 250 R CA 1.370 57.493 56.100 0.038 0.000 0.983 250 R CB -0.608 29.707 30.300 0.026 0.000 0.874 250 R HN 0.816 nan 8.270 nan 0.000 0.451 251 G N 0.878 109.707 108.800 0.048 0.000 2.534 251 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 251 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 251 G C 1.149 176.142 174.900 0.155 0.000 1.128 251 G CA 0.140 45.283 45.100 0.071 0.000 0.784 251 G HN 0.134 nan 8.290 nan 0.000 0.542 252 K N -0.365 120.097 120.400 0.104 0.000 2.353 252 K HA 0.290 4.610 4.320 -0.000 0.000 0.195 252 K C 1.952 178.541 176.600 -0.019 0.000 1.031 252 K CA -0.351 55.968 56.287 0.053 0.000 1.079 252 K CB 0.043 32.554 32.500 0.019 0.000 0.857 252 K HN 0.284 nan 8.250 nan 0.000 0.535 253 L N 1.925 123.166 121.223 0.030 0.000 2.012 253 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 253 L C 2.485 179.343 176.870 -0.020 0.000 1.073 253 L CA 1.920 56.769 54.840 0.015 0.000 0.748 253 L CB -0.317 41.766 42.059 0.040 0.000 0.891 253 L HN 0.256 nan 8.230 nan 0.000 0.431 254 Q N -1.280 118.516 119.800 -0.007 0.000 2.226 254 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 254 Q C 2.172 178.122 176.000 -0.082 0.000 0.975 254 Q CA 1.597 57.361 55.803 -0.066 0.000 0.866 254 Q CB -0.183 28.481 28.738 -0.123 0.000 0.915 254 Q HN 0.497 nan 8.270 nan 0.000 0.440 255 L N -0.148 120.857 121.223 -0.363 0.000 2.056 255 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 255 L C 2.104 178.758 176.870 -0.359 0.000 1.078 255 L CA 1.319 55.745 54.840 -0.690 0.000 0.749 255 L CB -0.537 40.805 42.059 -1.195 0.000 0.901 255 L HN 0.098 nan 8.230 nan 0.000 0.433 256 V N 0.072 119.808 119.914 -0.297 0.000 2.287 256 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 256 V C 2.603 178.577 176.094 -0.200 0.000 1.053 256 V CA 1.929 64.022 62.300 -0.345 0.000 1.027 256 V CB -1.720 29.918 31.823 -0.309 0.000 0.646 256 V HN 0.620 nan 8.190 nan 0.000 0.447 257 G N -0.779 107.992 108.800 -0.048 0.000 2.422 257 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 257 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 257 G C 1.683 176.700 174.900 0.194 0.000 1.146 257 G CA 1.475 46.643 45.100 0.113 0.000 0.769 257 G HN 0.483 nan 8.290 nan 0.000 0.547 258 T N 1.627 116.304 114.554 0.205 0.000 2.737 258 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 258 T C 2.823 177.497 174.700 -0.043 0.000 1.038 258 T CA 1.427 63.671 62.100 0.240 0.000 1.144 258 T CB -0.362 68.689 68.868 0.305 0.000 0.866 258 T HN 0.346 nan 8.240 nan 0.000 0.434 259 A N 1.286 124.028 122.820 -0.131 0.000 1.972 259 A HA 0.218 4.538 4.320 -0.000 0.000 0.219 259 A C 2.578 180.048 177.584 -0.190 0.000 1.169 259 A CA 1.677 53.584 52.037 -0.217 0.000 0.635 259 A CB -0.927 17.928 19.000 -0.241 0.000 0.810 259 A HN 0.498 nan 8.150 nan 0.000 0.446 260 A N -1.030 121.723 122.820 -0.111 0.000 1.873 260 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 260 A C 2.131 179.744 177.584 0.048 0.000 1.186 260 A CA 2.117 54.168 52.037 0.023 0.000 0.616 260 A CB -0.469 18.566 19.000 0.059 0.000 0.823 260 A HN 0.463 nan 8.150 nan 0.000 0.442 261 M N -0.669 118.927 119.600 -0.007 0.000 2.086 261 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 261 M C 1.940 178.134 176.300 -0.176 0.000 1.067 261 M CA 1.588 56.895 55.300 0.011 0.000 1.116 261 M CB -0.770 31.928 32.600 0.164 0.000 1.348 261 M HN 0.403 nan 8.290 nan 0.000 0.407 262 L N -0.173 120.636 121.223 -0.689 0.000 1.990 262 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 262 L C 2.123 178.805 176.870 -0.314 0.000 1.072 262 L CA 1.981 56.225 54.840 -0.992 0.000 0.755 262 L CB -0.953 40.449 42.059 -1.095 0.000 0.889 262 L HN 0.409 nan 8.230 nan 0.000 0.432 263 L N -0.619 120.498 121.223 -0.177 0.000 2.042 263 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 263 L C 2.675 179.644 176.870 0.165 0.000 1.076 263 L CA 1.310 56.131 54.840 -0.033 0.000 0.749 263 L CB -0.873 41.120 42.059 -0.110 0.000 0.893 263 L HN 0.458 nan 8.230 nan 0.000 0.432 264 A N -0.880 122.087 122.820 0.245 0.000 1.902 264 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 264 A C 2.493 180.212 177.584 0.226 0.000 1.181 264 A CA 2.030 54.226 52.037 0.265 0.000 0.623 264 A CB -0.595 18.447 19.000 0.070 0.000 0.818 264 A HN 0.380 nan 8.150 nan 0.000 0.443 265 S N -0.066 115.734 115.700 0.167 0.000 2.353 265 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 265 S C 1.958 176.652 174.600 0.157 0.000 1.035 265 S CA 1.773 60.084 58.200 0.184 0.000 1.025 265 S CB -0.293 63.071 63.200 0.273 0.000 0.902 265 S HN 0.635 nan 8.310 nan 0.000 0.440 266 K N 0.167 120.643 120.400 0.126 0.000 2.103 266 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 266 K C 1.860 178.543 176.600 0.139 0.000 1.048 266 K CA 1.466 57.817 56.287 0.108 0.000 0.930 266 K CB -0.307 32.236 32.500 0.072 0.000 0.716 266 K HN 0.327 nan 8.250 nan 0.000 0.444 267 F N 1.614 121.602 119.950 0.062 0.000 2.113 267 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 267 F C 2.269 178.102 175.800 0.054 0.000 1.103 267 F CA 1.623 59.666 58.000 0.071 0.000 1.248 267 F CB 0.174 39.251 39.000 0.128 0.000 0.999 267 F HN -0.072 nan 8.300 nan 0.000 0.475 268 E N -0.074 120.250 120.200 0.207 0.000 2.290 268 E HA 0.049 4.399 4.350 -0.000 0.000 0.197 268 E C 0.190 176.809 176.600 0.032 0.000 0.948 268 E CA 0.141 56.610 56.400 0.114 0.000 0.895 268 E CB -0.025 29.833 29.700 0.262 0.000 0.865 268 E HN 0.252 nan 8.360 nan 0.000 0.486 269 E N 0.430 120.662 120.200 0.052 0.000 2.313 269 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 269 E C 1.207 177.769 176.600 -0.063 0.000 1.038 269 E CA -0.159 56.259 56.400 0.029 0.000 0.863 269 E CB 1.250 31.005 29.700 0.091 0.000 1.060 269 E HN 0.180 nan 8.360 nan 0.000 0.402 270 I N 0.891 121.374 120.570 -0.145 0.000 2.252 270 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 270 I C 0.302 176.062 176.117 -0.596 0.000 1.102 270 I CA 1.304 62.356 61.300 -0.414 0.000 1.385 270 I CB -0.056 37.602 38.000 -0.570 0.000 1.064 270 I HN 0.370 nan 8.210 nan 0.000 0.414 271 Y N 1.575 121.899 120.300 0.039 0.000 2.787 271 Y HA 0.382 4.932 4.550 -0.000 0.000 0.352 271 Y C -2.259 173.679 175.900 0.063 0.000 1.027 271 Y CA -3.280 54.846 58.100 0.044 0.000 1.219 271 Y CB -0.287 38.194 38.460 0.036 0.000 1.110 271 Y HN -0.054 nan 8.280 nan 0.000 0.614 272 P HA 0.137 nan 4.420 nan 0.000 0.270 272 P C -2.558 174.844 177.300 0.171 0.000 1.223 272 P CA -1.249 61.962 63.100 0.184 0.000 0.785 272 P CB 0.482 32.290 31.700 0.180 0.000 0.923 273 P HA 0.070 nan 4.420 nan 0.000 0.269 273 P C 0.190 177.561 177.300 0.118 0.000 1.209 273 P CA 0.002 63.077 63.100 -0.041 0.000 0.776 273 P CB 0.268 31.610 31.700 -0.597 0.000 0.876 274 E N 1.475 121.713 120.200 0.064 0.000 2.409 274 E HA 0.022 4.372 4.350 -0.000 0.000 0.257 274 E C 0.390 177.094 176.600 0.174 0.000 1.150 274 E CA -0.693 55.774 56.400 0.111 0.000 0.942 274 E CB 0.403 30.144 29.700 0.068 0.000 0.979 274 E HN 0.054 nan 8.360 nan 0.000 0.447 275 V N 2.425 122.447 119.914 0.179 0.000 2.287 275 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 275 V C 2.503 178.721 176.094 0.207 0.000 1.053 275 V CA 2.552 64.985 62.300 0.222 0.000 1.027 275 V CB -1.251 30.645 31.823 0.122 0.000 0.646 275 V HN 0.880 nan 8.190 nan 0.000 0.447 276 A N -0.295 122.603 122.820 0.130 0.000 1.954 276 A HA -0.372 3.948 4.320 -0.000 0.000 0.222 276 A C 2.135 179.794 177.584 0.125 0.000 1.199 276 A CA 2.565 54.671 52.037 0.114 0.000 0.657 276 A CB -0.614 18.427 19.000 0.069 0.000 0.823 276 A HN 0.686 nan 8.150 nan 0.000 0.463 277 E N -1.407 118.813 120.200 0.033 0.000 2.051 277 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 277 E C 1.707 178.242 176.600 -0.109 0.000 0.991 277 E CA 1.329 57.679 56.400 -0.082 0.000 0.799 277 E CB -0.319 29.167 29.700 -0.356 0.000 0.748 277 E HN 0.711 nan 8.360 nan 0.000 0.449 278 F N 0.390 120.315 119.950 -0.041 0.000 2.202 278 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 278 F C 2.232 178.126 175.800 0.158 0.000 1.082 278 F CA 0.716 58.735 58.000 0.031 0.000 1.313 278 F CB -0.430 38.574 39.000 0.008 0.000 1.024 278 F HN -0.094 nan 8.300 nan 0.000 0.495 279 V N -1.185 118.921 119.914 0.320 0.000 2.379 279 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 279 V C 2.050 178.302 176.094 0.264 0.000 1.044 279 V CA 1.640 64.103 62.300 0.272 0.000 1.036 279 V CB -0.866 31.085 31.823 0.213 0.000 0.664 279 V HN 0.388 nan 8.190 nan 0.000 0.453 280 Y N 2.069 122.455 120.300 0.142 0.000 2.165 280 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 280 Y C 2.156 178.165 175.900 0.181 0.000 1.155 280 Y CA 2.247 60.428 58.100 0.135 0.000 1.164 280 Y CB -0.315 38.216 38.460 0.118 0.000 0.978 280 Y HN 0.407 nan 8.280 nan 0.000 0.513 281 I N -1.053 119.660 120.570 0.238 0.000 2.756 281 I HA -0.083 4.087 4.170 -0.000 0.000 0.262 281 I C 1.965 178.312 176.117 0.383 0.000 1.225 281 I CA 1.580 63.036 61.300 0.260 0.000 1.472 281 I CB -1.464 36.746 38.000 0.350 0.000 1.094 281 I HN 0.279 nan 8.210 nan 0.000 0.454 282 T N -2.599 112.138 114.554 0.304 0.000 3.317 282 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 282 T C 0.940 175.619 174.700 -0.034 0.000 1.106 282 T CA 0.254 62.445 62.100 0.153 0.000 0.986 282 T CB -0.807 68.183 68.868 0.203 0.000 1.010 282 T HN 0.445 nan 8.240 nan 0.000 0.560 283 D N 2.415 122.777 120.400 -0.063 0.000 2.737 283 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 283 D C -0.337 175.902 176.300 -0.102 0.000 1.155 283 D CA 1.363 55.286 54.000 -0.128 0.000 0.667 283 D CB -1.724 39.010 40.800 -0.111 0.000 1.060 283 D HN 0.702 nan 8.370 nan 0.000 0.427 284 D N -2.544 117.820 120.400 -0.061 0.000 2.870 284 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 284 D C 1.079 177.312 176.300 -0.112 0.000 1.147 284 D CA 1.268 55.245 54.000 -0.038 0.000 0.757 284 D CB -1.739 39.054 40.800 -0.012 0.000 1.091 284 D HN 0.441 nan 8.370 nan 0.000 0.429 285 T N -1.496 112.917 114.554 -0.235 0.000 2.857 285 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 285 T C 0.723 175.098 174.700 -0.542 0.000 1.048 285 T CA 1.122 62.928 62.100 -0.490 0.000 1.139 285 T CB 0.065 68.447 68.868 -0.811 0.000 0.874 285 T HN 0.276 nan 8.240 nan 0.000 0.455 286 Y N 0.900 121.200 120.300 0.000 0.000 2.562 286 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 286 Y C 0.721 176.637 175.900 0.027 0.000 1.025 286 Y CA -1.965 56.141 58.100 0.009 0.000 1.082 286 Y CB 0.771 39.236 38.460 0.008 0.000 1.264 286 Y HN -0.089 nan 8.280 nan 0.000 0.478 287 T N -2.494 112.174 114.554 0.188 0.000 2.881 287 T HA 0.266 4.616 4.350 -0.000 0.000 0.278 287 T C 1.031 175.803 174.700 0.120 0.000 0.982 287 T CA -0.772 61.401 62.100 0.122 0.000 0.989 287 T CB 1.324 70.241 68.868 0.082 0.000 1.058 287 T HN 0.752 nan 8.240 nan 0.000 0.529 288 K N 0.211 120.669 120.400 0.097 0.000 2.147 288 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 288 K C 2.253 178.883 176.600 0.051 0.000 1.049 288 K CA 1.307 57.644 56.287 0.083 0.000 0.936 288 K CB -0.138 32.407 32.500 0.076 0.000 0.722 288 K HN 0.658 nan 8.250 nan 0.000 0.446 289 K N 0.528 120.953 120.400 0.042 0.000 2.025 289 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 289 K C 2.119 178.723 176.600 0.007 0.000 1.049 289 K CA 1.548 57.846 56.287 0.018 0.000 0.933 289 K CB 0.095 32.605 32.500 0.018 0.000 0.714 289 K HN 0.179 nan 8.250 nan 0.000 0.438 290 Q N -0.219 119.594 119.800 0.022 0.000 2.096 290 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 290 Q C 2.051 178.022 176.000 -0.049 0.000 0.982 290 Q CA 1.735 57.536 55.803 -0.004 0.000 0.850 290 Q CB 0.003 28.762 28.738 0.036 0.000 0.901 290 Q HN 0.146 nan 8.270 nan 0.000 0.422 291 V N 0.491 120.392 119.914 -0.021 0.000 2.358 291 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 291 V C 2.063 178.120 176.094 -0.062 0.000 1.047 291 V CA 1.204 63.474 62.300 -0.050 0.000 1.035 291 V CB -0.377 31.460 31.823 0.023 0.000 0.658 291 V HN 0.281 nan 8.190 nan 0.000 0.452 292 L N -0.348 120.857 121.223 -0.031 0.000 2.109 292 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 292 L C 2.518 179.369 176.870 -0.033 0.000 1.086 292 L CA 1.738 56.560 54.840 -0.029 0.000 0.760 292 L CB -0.864 41.188 42.059 -0.013 0.000 0.910 292 L HN 0.201 nan 8.230 nan 0.000 0.437 293 R N -1.856 118.618 120.500 -0.042 0.000 2.092 293 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 293 R C 2.114 178.404 176.300 -0.016 0.000 1.119 293 R CA 1.496 57.573 56.100 -0.038 0.000 0.970 293 R CB -0.282 29.993 30.300 -0.041 0.000 0.864 293 R HN 0.225 nan 8.270 nan 0.000 0.440 294 M N 1.061 120.618 119.600 -0.071 0.000 2.175 294 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 294 M C 1.919 178.131 176.300 -0.145 0.000 1.063 294 M CA 1.661 56.884 55.300 -0.129 0.000 1.119 294 M CB -0.129 32.341 32.600 -0.217 0.000 1.377 294 M HN 0.063 nan 8.290 nan 0.000 0.415 295 E N -1.160 118.966 120.200 -0.122 0.000 2.065 295 E HA -0.348 4.002 4.350 -0.000 0.000 0.201 295 E C 1.983 178.515 176.600 -0.113 0.000 1.016 295 E CA 2.125 58.444 56.400 -0.135 0.000 0.818 295 E CB -0.346 29.293 29.700 -0.102 0.000 0.749 295 E HN 0.729 nan 8.360 nan 0.000 0.453 296 H N -0.340 118.647 119.070 -0.140 0.000 2.319 296 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 296 H C 2.007 177.273 175.328 -0.103 0.000 1.092 296 H CA 1.848 57.826 56.048 -0.116 0.000 1.302 296 H CB -0.252 29.476 29.762 -0.057 0.000 1.373 296 H HN 0.221 nan 8.280 nan 0.000 0.497 297 L N -0.147 121.114 121.223 0.063 0.000 2.042 297 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 297 L C 2.293 179.198 176.870 0.059 0.000 1.076 297 L CA 1.317 56.195 54.840 0.064 0.000 0.749 297 L CB -0.769 41.356 42.059 0.110 0.000 0.893 297 L HN 0.208 nan 8.230 nan 0.000 0.432 298 V N -0.289 119.583 119.914 -0.069 0.000 2.282 298 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 298 V C 2.605 178.589 176.094 -0.183 0.000 1.057 298 V CA 2.238 64.473 62.300 -0.108 0.000 1.032 298 V CB -0.682 30.952 31.823 -0.315 0.000 0.645 298 V HN 0.456 nan 8.190 nan 0.000 0.447 299 L N -0.159 120.844 121.223 -0.366 0.000 2.012 299 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 299 L C 2.647 179.232 176.870 -0.474 0.000 1.073 299 L CA 2.205 56.659 54.840 -0.644 0.000 0.748 299 L CB -0.672 40.743 42.059 -1.074 0.000 0.891 299 L HN 0.352 nan 8.230 nan 0.000 0.431 300 K N 0.157 120.380 120.400 -0.294 0.000 2.026 300 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 300 K C 2.010 178.568 176.600 -0.070 0.000 1.048 300 K CA 1.685 57.899 56.287 -0.123 0.000 0.929 300 K CB -0.060 32.393 32.500 -0.078 0.000 0.713 300 K HN 0.101 nan 8.250 nan 0.000 0.439 301 V N 1.808 121.694 119.914 -0.047 0.000 2.343 301 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 301 V C 2.096 178.150 176.094 -0.067 0.000 1.051 301 V CA 1.429 63.695 62.300 -0.056 0.000 1.036 301 V CB -0.245 31.543 31.823 -0.058 0.000 0.654 301 V HN 0.341 nan 8.190 nan 0.000 0.451 302 L N 0.838 122.014 121.223 -0.077 0.000 2.612 302 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 302 L C 1.403 178.224 176.870 -0.080 0.000 1.140 302 L CA 0.773 55.554 54.840 -0.099 0.000 0.896 302 L CB -1.102 40.850 42.059 -0.177 0.000 1.065 302 L HN 0.684 nan 8.230 nan 0.000 0.447 303 T N -3.779 110.747 114.554 -0.047 0.000 3.799 303 T HA -0.347 4.003 4.350 -0.000 0.000 0.358 303 T C 0.447 175.261 174.700 0.191 0.000 0.759 303 T CA 0.851 62.988 62.100 0.062 0.000 1.869 303 T CB -2.626 66.272 68.868 0.050 0.000 1.837 303 T HN 0.404 nan 8.240 nan 0.000 0.762 304 F N -1.229 118.653 119.950 -0.112 0.000 2.914 304 F HA -0.147 4.380 4.527 0.000 0.000 0.304 304 F C 0.497 176.232 175.800 -0.108 0.000 0.712 304 F CA 1.149 59.081 58.000 -0.114 0.000 1.211 304 F CB -1.461 37.494 39.000 -0.074 0.000 1.515 304 F HN 0.480 nan 8.300 nan 0.000 0.350 305 D N 1.938 122.339 120.400 0.002 0.000 2.522 305 D HA 0.332 4.972 4.640 -0.000 0.000 0.218 305 D C 1.161 177.391 176.300 -0.118 0.000 1.149 305 D CA -0.018 53.972 54.000 -0.017 0.000 0.981 305 D CB 0.301 41.101 40.800 -0.001 0.000 1.041 305 D HN 0.337 nan 8.370 nan 0.000 0.518 306 L N 0.253 121.375 121.223 -0.169 0.000 2.616 306 L HA 0.216 4.556 4.340 -0.000 0.000 0.229 306 L C 1.280 177.898 176.870 -0.419 0.000 1.110 306 L CA 0.042 54.664 54.840 -0.364 0.000 0.884 306 L CB 0.402 42.173 42.059 -0.481 0.000 1.115 306 L HN 0.142 nan 8.230 nan 0.000 0.481 307 A N 1.202 123.873 122.820 -0.249 0.000 3.168 307 A HA 0.615 4.935 4.320 -0.000 0.000 0.260 307 A C 0.587 178.141 177.584 -0.050 0.000 1.598 307 A CA -0.208 51.734 52.037 -0.158 0.000 1.285 307 A CB -0.529 18.573 19.000 0.169 0.000 1.149 307 A HN 0.184 nan 8.150 nan 0.000 0.630 308 A N 1.677 124.452 122.820 -0.074 0.000 2.309 308 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 308 A C -2.693 174.874 177.584 -0.027 0.000 1.165 308 A CA -1.678 50.346 52.037 -0.021 0.000 0.821 308 A CB 0.158 19.171 19.000 0.023 0.000 1.102 308 A HN 0.392 nan 8.150 nan 0.000 0.500 309 P HA 0.266 nan 4.420 nan 0.000 0.271 309 P C 0.065 177.402 177.300 0.061 0.000 1.216 309 P CA 0.218 63.311 63.100 -0.012 0.000 0.771 309 P CB 0.932 32.666 31.700 0.056 0.000 0.864 310 T N -1.753 112.822 114.554 0.034 0.000 2.940 310 T HA 0.286 4.636 4.350 -0.000 0.000 0.288 310 T C 1.126 175.906 174.700 0.134 0.000 1.045 310 T CA -0.756 61.397 62.100 0.087 0.000 1.018 310 T CB 0.499 69.388 68.868 0.034 0.000 1.151 310 T HN -0.034 nan 8.240 nan 0.000 0.529 311 V N 1.450 121.453 119.914 0.149 0.000 2.324 311 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 311 V C 2.807 178.823 176.094 -0.129 0.000 1.060 311 V CA 2.516 64.868 62.300 0.086 0.000 1.042 311 V CB -1.344 30.574 31.823 0.159 0.000 0.650 311 V HN 0.978 nan 8.190 nan 0.000 0.450 312 N N -0.066 118.365 118.700 -0.449 0.000 2.069 312 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 312 N C 1.941 177.262 175.510 -0.315 0.000 1.031 312 N CA 1.762 54.527 53.050 -0.476 0.000 0.852 312 N CB -0.205 37.880 38.487 -0.671 0.000 1.018 312 N HN 0.554 nan 8.380 nan 0.000 0.423 313 Q N -1.541 118.098 119.800 -0.270 0.000 2.170 313 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 313 Q C 1.471 177.205 176.000 -0.443 0.000 0.976 313 Q CA 1.189 56.803 55.803 -0.315 0.000 0.858 313 Q CB -0.107 28.428 28.738 -0.339 0.000 0.907 313 Q HN 0.447 nan 8.270 nan 0.000 0.433 314 F N 0.027 119.742 119.950 -0.391 0.000 2.219 314 F HA -0.075 4.451 4.527 -0.000 0.000 0.294 314 F C 2.003 177.077 175.800 -1.209 0.000 1.086 314 F CA 0.639 58.246 58.000 -0.655 0.000 1.330 314 F CB -0.212 38.480 39.000 -0.512 0.000 1.047 314 F HN -0.018 nan 8.300 nan 0.000 0.495 315 L N -0.776 119.991 121.223 -0.760 0.000 2.013 315 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 315 L C 2.512 178.538 176.870 -1.407 0.000 1.073 315 L CA 1.875 56.115 54.840 -1.000 0.000 0.753 315 L CB -1.128 40.514 42.059 -0.696 0.000 0.890 315 L HN 0.132 nan 8.230 nan 0.000 0.432 316 T N -1.071 112.945 114.554 -0.897 0.000 2.778 316 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 316 T C 1.865 176.363 174.700 -0.337 0.000 1.050 316 T CA 1.521 63.312 62.100 -0.516 0.000 1.137 316 T CB -0.053 68.685 68.868 -0.217 0.000 0.860 316 T HN 0.391 nan 8.240 nan 0.000 0.468 317 Q N -1.095 118.487 119.800 -0.364 0.000 2.187 317 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 317 Q C 1.804 177.811 176.000 0.012 0.000 0.957 317 Q CA 0.921 56.642 55.803 -0.138 0.000 0.857 317 Q CB 0.019 28.714 28.738 -0.073 0.000 0.929 317 Q HN 0.593 nan 8.270 nan 0.000 0.453 318 Y N -1.275 118.827 120.300 -0.330 0.000 2.395 318 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 318 Y C 1.744 177.335 175.900 -0.516 0.000 1.123 318 Y CA -0.019 57.780 58.100 -0.502 0.000 1.227 318 Y CB -0.324 37.696 38.460 -0.733 0.000 1.012 318 Y HN 0.093 nan 8.280 nan 0.000 0.552 319 F N -0.349 119.424 119.950 -0.296 0.000 2.234 319 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 319 F C 2.091 177.887 175.800 -0.007 0.000 1.087 319 F CA 0.409 58.311 58.000 -0.163 0.000 1.340 319 F CB -1.349 37.607 39.000 -0.073 0.000 1.031 319 F HN 0.030 nan 8.300 nan 0.000 0.500 320 L N -0.844 120.487 121.223 0.179 0.000 2.353 320 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 320 L C 2.135 179.005 176.870 0.000 0.000 1.133 320 L CA 1.039 55.911 54.840 0.053 0.000 0.798 320 L CB -0.707 41.312 42.059 -0.066 0.000 0.922 320 L HN 0.299 nan 8.230 nan 0.000 0.445 321 H N -0.712 118.379 119.070 0.035 0.000 2.548 321 H HA 0.063 4.619 4.556 -0.000 0.000 0.265 321 H C 0.550 175.943 175.328 0.108 0.000 0.969 321 H CA -0.098 55.976 56.048 0.042 0.000 1.155 321 H CB 0.306 30.075 29.762 0.011 0.000 1.394 321 H HN 0.424 nan 8.280 nan 0.000 0.570 322 Q N 2.117 122.082 119.800 0.276 0.000 2.257 322 Q HA -0.031 4.309 4.340 -0.000 0.000 0.273 322 Q C -0.133 175.936 176.000 0.116 0.000 1.153 322 Q CA 0.212 56.156 55.803 0.235 0.000 0.922 322 Q CB 0.354 29.236 28.738 0.239 0.000 1.242 322 Q HN 0.188 nan 8.270 nan 0.000 0.409 323 Q N 4.489 124.343 119.800 0.090 0.000 2.394 323 Q HA 0.359 4.699 4.340 -0.000 0.000 0.259 323 Q C -2.407 173.615 176.000 0.037 0.000 1.021 323 Q CA -1.669 54.162 55.803 0.046 0.000 0.805 323 Q CB 1.004 29.760 28.738 0.030 0.000 1.226 323 Q HN 0.316 nan 8.270 nan 0.000 0.476 324 P HA 0.562 nan 4.420 nan 0.000 0.281 324 P C -1.187 176.133 177.300 0.033 0.000 1.281 324 P CA -0.827 62.288 63.100 0.025 0.000 0.811 324 P CB 0.691 32.398 31.700 0.013 0.000 1.154 325 A N 1.300 124.135 122.820 0.025 0.000 2.507 325 A HA 0.256 4.576 4.320 -0.000 0.000 0.235 325 A C 0.318 177.901 177.584 -0.003 0.000 1.070 325 A CA 0.214 52.262 52.037 0.019 0.000 0.768 325 A CB -0.514 18.491 19.000 0.009 0.000 1.011 325 A HN 0.673 nan 8.150 nan 0.000 0.502 326 N N 0.779 119.461 118.700 -0.030 0.000 2.699 326 N HA 0.066 4.806 4.740 -0.000 0.000 0.271 326 N C -0.109 175.313 175.510 -0.147 0.000 1.216 326 N CA 0.035 53.047 53.050 -0.063 0.000 0.844 326 N CB 1.052 39.520 38.487 -0.032 0.000 1.462 326 N HN 0.776 nan 8.380 nan 0.000 0.555 327 C N 2.094 121.276 119.300 -0.196 0.000 2.573 327 C HA 0.267 4.727 4.460 -0.000 0.000 0.273 327 C C 2.051 176.713 174.990 -0.547 0.000 1.346 327 C CA -0.372 58.443 59.018 -0.339 0.000 1.702 327 C CB -1.199 26.374 27.740 -0.278 0.000 1.751 327 C HN 0.623 nan 8.230 nan 0.000 0.583 328 K N 1.524 121.721 120.400 -0.340 0.000 2.021 328 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 328 K C 2.033 178.563 176.600 -0.118 0.000 1.047 328 K CA 1.328 57.481 56.287 -0.224 0.000 0.943 328 K CB -0.165 32.282 32.500 -0.088 0.000 0.725 328 K HN 0.321 nan 8.250 nan 0.000 0.439 329 V N 2.109 121.969 119.914 -0.089 0.000 2.287 329 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 329 V C 2.006 178.079 176.094 -0.034 0.000 1.053 329 V CA 2.040 64.328 62.300 -0.021 0.000 1.027 329 V CB -0.511 31.322 31.823 0.016 0.000 0.646 329 V HN 0.402 nan 8.190 nan 0.000 0.447 330 E N 0.265 120.305 120.200 -0.267 0.000 2.070 330 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 330 E C 2.405 178.973 176.600 -0.054 0.000 1.004 330 E CA 1.836 57.886 56.400 -0.585 0.000 0.805 330 E CB -0.294 28.892 29.700 -0.858 0.000 0.744 330 E HN 0.575 nan 8.360 nan 0.000 0.451 331 S N 0.956 116.671 115.700 0.025 0.000 2.368 331 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 331 S C 1.910 176.623 174.600 0.188 0.000 1.030 331 S CA 0.722 59.067 58.200 0.242 0.000 0.999 331 S CB -0.186 63.196 63.200 0.304 0.000 0.844 331 S HN 0.112 nan 8.310 nan 0.000 0.459 332 L N 1.616 122.903 121.223 0.107 0.000 2.156 332 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 332 L C 2.288 179.220 176.870 0.103 0.000 1.095 332 L CA 1.356 56.243 54.840 0.079 0.000 0.770 332 L CB -1.015 41.078 42.059 0.057 0.000 0.914 332 L HN 0.243 nan 8.230 nan 0.000 0.439 333 A N -0.886 122.042 122.820 0.179 0.000 1.873 333 A HA -0.239 4.080 4.320 -0.000 0.000 0.215 333 A C 2.323 180.014 177.584 0.179 0.000 1.186 333 A CA 2.045 54.237 52.037 0.259 0.000 0.616 333 A CB -0.540 18.799 19.000 0.565 0.000 0.823 333 A HN 0.448 nan 8.150 nan 0.000 0.442 334 M N -1.820 117.920 119.600 0.233 0.000 2.149 334 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 334 M C 1.988 178.207 176.300 -0.135 0.000 1.064 334 M CA 1.808 57.204 55.300 0.160 0.000 1.102 334 M CB -0.334 32.459 32.600 0.322 0.000 1.369 334 M HN 0.610 nan 8.290 nan 0.000 0.408 335 F N 0.732 120.308 119.950 -0.623 0.000 2.102 335 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 335 F C 1.678 177.131 175.800 -0.579 0.000 1.105 335 F CA 1.684 59.002 58.000 -1.137 0.000 1.239 335 F CB -0.397 37.986 39.000 -1.028 0.000 0.991 335 F HN -0.022 nan 8.300 nan 0.000 0.474 336 L N 0.171 121.044 121.223 -0.583 0.000 2.027 336 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 336 L C 2.886 179.481 176.870 -0.458 0.000 1.074 336 L CA 1.368 55.837 54.840 -0.618 0.000 0.745 336 L CB -1.600 40.248 42.059 -0.351 0.000 0.898 336 L HN 0.358 nan 8.230 nan 0.000 0.433 337 G N -0.635 108.016 108.800 -0.249 0.000 2.469 337 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 337 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 337 G C 1.483 176.270 174.900 -0.188 0.000 1.150 337 G CA 0.962 45.976 45.100 -0.143 0.000 0.763 337 G HN 0.406 nan 8.290 nan 0.000 0.561 338 E N -0.378 119.687 120.200 -0.226 0.000 2.150 338 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 338 E C 2.562 178.953 176.600 -0.349 0.000 0.985 338 E CA 0.190 56.439 56.400 -0.252 0.000 0.814 338 E CB -0.120 29.496 29.700 -0.140 0.000 0.752 338 E HN 0.457 nan 8.360 nan 0.000 0.466 339 L N 0.497 121.414 121.223 -0.509 0.000 2.056 339 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 339 L C 2.618 179.236 176.870 -0.420 0.000 1.078 339 L CA 1.314 55.851 54.840 -0.505 0.000 0.749 339 L CB -0.517 41.147 42.059 -0.658 0.000 0.901 339 L HN 0.228 nan 8.230 nan 0.000 0.433 340 S N -0.012 115.361 115.700 -0.545 0.000 2.465 340 S HA -0.149 4.321 4.470 -0.000 0.000 0.241 340 S C 1.815 176.255 174.600 -0.266 0.000 1.000 340 S CA 0.870 58.646 58.200 -0.707 0.000 0.964 340 S CB -0.584 61.980 63.200 -1.061 0.000 0.763 340 S HN 0.422 nan 8.310 nan 0.000 0.512 341 L N 0.349 121.438 121.223 -0.223 0.000 2.376 341 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 341 L C 2.217 179.062 176.870 -0.041 0.000 1.133 341 L CA 0.386 55.147 54.840 -0.131 0.000 0.816 341 L CB -0.416 41.516 42.059 -0.212 0.000 0.933 341 L HN 0.337 nan 8.230 nan 0.000 0.449 342 I N -0.509 120.033 120.570 -0.047 0.000 2.277 342 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 342 I C 0.366 176.543 176.117 0.100 0.000 1.094 342 I CA 1.067 62.377 61.300 0.017 0.000 1.393 342 I CB -0.584 37.380 38.000 -0.059 0.000 1.078 342 I HN 0.186 nan 8.210 nan 0.000 0.417 343 D N 2.088 122.573 120.400 0.141 0.000 2.485 343 D HA 0.342 4.982 4.640 -0.000 0.000 0.221 343 D C 1.236 177.639 176.300 0.171 0.000 1.112 343 D CA -0.011 54.101 54.000 0.187 0.000 0.911 343 D CB 1.674 42.629 40.800 0.258 0.000 1.019 343 D HN 0.049 nan 8.370 nan 0.000 0.516 344 A N 2.337 125.211 122.820 0.091 0.000 1.986 344 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 344 A C 1.003 178.578 177.584 -0.016 0.000 1.171 344 A CA 1.160 53.219 52.037 0.038 0.000 0.640 344 A CB -0.067 18.908 19.000 -0.042 0.000 0.811 344 A HN 0.396 nan 8.150 nan 0.000 0.451 345 D N -1.376 119.006 120.400 -0.031 0.000 2.349 345 D HA 0.417 5.057 4.640 -0.000 0.000 0.232 345 D C -1.962 174.278 176.300 -0.100 0.000 1.071 345 D CA -2.039 51.910 54.000 -0.084 0.000 0.832 345 D CB 1.520 42.270 40.800 -0.084 0.000 1.086 345 D HN 0.071 nan 8.370 nan 0.000 0.504 346 P HA 0.074 nan 4.420 nan 0.000 0.275 346 P C 0.395 177.541 177.300 -0.258 0.000 1.310 346 P CA 0.024 62.948 63.100 -0.293 0.000 0.904 346 P CB 0.154 31.661 31.700 -0.321 0.000 1.381 347 Y N -0.512 119.848 120.300 0.100 0.000 2.561 347 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 347 Y C 2.054 178.014 175.900 0.100 0.000 1.141 347 Y CA 0.305 58.522 58.100 0.196 0.000 1.303 347 Y CB -0.699 37.838 38.460 0.128 0.000 1.015 347 Y HN -0.119 nan 8.280 nan 0.000 0.547 348 L N 0.982 122.270 121.223 0.108 0.000 2.291 348 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 348 L C 2.092 178.947 176.870 -0.026 0.000 1.120 348 L CA 1.544 56.418 54.840 0.057 0.000 0.799 348 L CB -0.686 41.385 42.059 0.020 0.000 0.925 348 L HN 0.276 nan 8.230 nan 0.000 0.446 349 K N -2.363 117.932 120.400 -0.174 0.000 2.505 349 K HA -0.047 4.273 4.320 -0.000 0.000 0.192 349 K C -0.686 175.651 176.600 -0.439 0.000 1.025 349 K CA 0.126 56.214 56.287 -0.331 0.000 1.086 349 K CB -0.096 32.133 32.500 -0.451 0.000 0.840 349 K HN 0.073 nan 8.250 nan 0.000 0.514 350 Y N 0.979 121.289 120.300 0.017 0.000 2.429 350 Y HA 0.364 4.914 4.550 -0.000 0.000 0.342 350 Y C -0.029 175.877 175.900 0.010 0.000 1.004 350 Y CA -1.352 56.754 58.100 0.009 0.000 1.075 350 Y CB 1.430 39.920 38.460 0.049 0.000 1.214 350 Y HN -0.163 nan 8.280 nan 0.000 0.455 351 L N 5.202 126.511 121.223 0.142 0.000 2.397 351 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 351 L C -1.447 175.437 176.870 0.023 0.000 1.148 351 L CA -1.513 53.363 54.840 0.061 0.000 0.825 351 L CB 0.818 42.891 42.059 0.024 0.000 1.117 351 L HN 0.485 nan 8.230 nan 0.000 0.456 352 P HA -0.195 nan 4.420 nan 0.000 0.220 352 P C 1.331 178.538 177.300 -0.154 0.000 1.144 352 P CA 1.265 64.379 63.100 0.023 0.000 0.800 352 P CB 0.137 31.931 31.700 0.157 0.000 0.772 353 S N -2.222 113.205 115.700 -0.455 0.000 2.461 353 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 353 S C 1.785 176.363 174.600 -0.036 0.000 1.005 353 S CA 0.756 58.636 58.200 -0.533 0.000 0.942 353 S CB -1.226 61.545 63.200 -0.716 0.000 0.776 353 S HN -0.002 nan 8.310 nan 0.000 0.514 354 V N 1.124 120.959 119.914 -0.133 0.000 2.992 354 V HA 0.203 4.323 4.120 -0.000 0.000 0.250 354 V C 2.151 178.129 176.094 -0.193 0.000 1.090 354 V CA 0.673 62.813 62.300 -0.265 0.000 1.101 354 V CB -0.427 31.225 31.823 -0.284 0.000 0.743 354 V HN 0.439 nan 8.190 nan 0.000 0.468 355 I N 0.728 121.247 120.570 -0.086 0.000 2.193 355 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 355 I C 2.715 178.830 176.117 -0.003 0.000 1.084 355 I CA 1.368 62.622 61.300 -0.076 0.000 1.365 355 I CB -0.576 37.402 38.000 -0.036 0.000 1.064 355 I HN 0.253 nan 8.210 nan 0.000 0.410 356 A N 1.020 123.888 122.820 0.080 0.000 1.986 356 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 356 A C 2.360 180.232 177.584 0.480 0.000 1.171 356 A CA 2.154 54.328 52.037 0.228 0.000 0.640 356 A CB -1.470 17.629 19.000 0.166 0.000 0.811 356 A HN 0.510 nan 8.150 nan 0.000 0.451 357 G N -0.807 108.187 108.800 0.324 0.000 2.414 357 G HA2 0.063 4.023 3.960 -0.000 0.000 0.215 357 G HA3 0.063 4.023 3.960 -0.000 0.000 0.215 357 G C 1.756 176.602 174.900 -0.090 0.000 1.188 357 G CA 1.261 46.394 45.100 0.055 0.000 0.783 357 G HN 0.843 nan 8.290 nan 0.000 0.537 358 A N 0.930 123.664 122.820 -0.143 0.000 2.019 358 A HA 0.337 4.657 4.320 -0.000 0.000 0.219 358 A C 2.709 180.319 177.584 0.044 0.000 1.164 358 A CA 2.043 54.020 52.037 -0.100 0.000 0.644 358 A CB -0.534 18.364 19.000 -0.170 0.000 0.805 358 A HN 0.716 nan 8.150 nan 0.000 0.449 359 A N -1.390 121.488 122.820 0.097 0.000 1.929 359 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 359 A C 1.963 179.736 177.584 0.314 0.000 1.176 359 A CA 1.486 53.609 52.037 0.144 0.000 0.628 359 A CB -0.546 18.526 19.000 0.119 0.000 0.816 359 A HN 0.602 nan 8.150 nan 0.000 0.444 360 F N -0.104 120.025 119.950 0.299 0.000 2.219 360 F HA 0.018 4.545 4.527 -0.000 0.000 0.294 360 F C 2.134 178.168 175.800 0.390 0.000 1.086 360 F CA 1.518 59.768 58.000 0.417 0.000 1.330 360 F CB -0.673 38.675 39.000 0.580 0.000 1.047 360 F HN 0.481 nan 8.300 nan 0.000 0.495 361 H N 0.082 119.285 119.070 0.221 0.000 2.290 361 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 361 H C 2.021 177.394 175.328 0.075 0.000 1.087 361 H CA 2.439 58.553 56.048 0.109 0.000 1.291 361 H CB -0.756 29.055 29.762 0.082 0.000 1.369 361 H HN 0.260 nan 8.280 nan 0.000 0.492 362 L N 0.229 121.385 121.223 -0.111 0.000 2.362 362 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 362 L C 2.164 179.047 176.870 0.022 0.000 1.134 362 L CA 1.598 56.369 54.840 -0.116 0.000 0.807 362 L CB -1.012 41.045 42.059 -0.003 0.000 0.927 362 L HN 0.465 nan 8.230 nan 0.000 0.447 363 A N -1.603 121.242 122.820 0.041 0.000 2.030 363 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 363 A C 2.042 179.625 177.584 -0.002 0.000 1.164 363 A CA 0.812 52.890 52.037 0.068 0.000 0.697 363 A CB -0.417 18.670 19.000 0.146 0.000 0.827 363 A HN 0.370 nan 8.150 nan 0.000 0.457 364 L N -2.174 118.983 121.223 -0.109 0.000 2.341 364 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 364 L C 2.056 178.876 176.870 -0.083 0.000 1.115 364 L CA 1.141 55.893 54.840 -0.147 0.000 0.820 364 L CB -0.492 41.400 42.059 -0.277 0.000 0.944 364 L HN 0.529 nan 8.230 nan 0.000 0.452 365 Y N -0.469 119.711 120.300 -0.199 0.000 2.153 365 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 365 Y C 2.482 178.339 175.900 -0.072 0.000 1.127 365 Y CA 2.229 60.230 58.100 -0.166 0.000 1.131 365 Y CB -0.224 38.073 38.460 -0.272 0.000 0.995 365 Y HN 0.098 nan 8.280 nan 0.000 0.505 366 T N -0.492 114.165 114.554 0.171 0.000 2.643 366 T HA -0.196 4.154 4.350 -0.000 0.000 0.264 366 T C 1.985 176.722 174.700 0.061 0.000 1.045 366 T CA 1.990 64.178 62.100 0.147 0.000 1.155 366 T CB -0.824 68.175 68.868 0.219 0.000 0.863 366 T HN 0.120 nan 8.240 nan 0.000 0.420 367 V N 1.700 121.638 119.914 0.040 0.000 2.270 367 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 367 V C 2.898 178.979 176.094 -0.021 0.000 1.043 367 V CA 2.221 64.528 62.300 0.012 0.000 1.014 367 V CB -1.095 30.731 31.823 0.005 0.000 0.645 367 V HN 0.765 nan 8.190 nan 0.000 0.447 368 T N -3.810 110.714 114.554 -0.050 0.000 3.018 368 T HA 0.382 4.732 4.350 -0.000 0.000 0.246 368 T C 1.531 176.160 174.700 -0.117 0.000 1.026 368 T CA 1.257 63.316 62.100 -0.069 0.000 1.081 368 T CB 1.028 69.859 68.868 -0.061 0.000 0.970 368 T HN 1.112 nan 8.240 nan 0.000 0.475 369 G N 1.182 109.866 108.800 -0.194 0.000 2.159 369 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 369 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 369 G C -0.084 174.598 174.900 -0.362 0.000 0.986 369 G CA 0.138 45.030 45.100 -0.346 0.000 0.651 369 G HN 0.720 nan 8.290 nan 0.000 0.523 370 Q N -0.027 119.648 119.800 -0.208 0.000 2.222 370 Q HA 0.744 5.084 4.340 -0.000 0.000 0.211 370 Q C 0.066 176.050 176.000 -0.027 0.000 1.013 370 Q CA -0.002 55.736 55.803 -0.109 0.000 0.993 370 Q CB 1.099 29.799 28.738 -0.064 0.000 1.151 370 Q HN 0.277 nan 8.270 nan 0.000 0.544 371 S N -1.073 114.692 115.700 0.109 0.000 2.667 371 S HA 0.247 4.717 4.470 -0.000 0.000 0.292 371 S C -1.359 173.438 174.600 0.329 0.000 1.126 371 S CA -0.843 57.577 58.200 0.367 0.000 0.881 371 S CB 0.767 64.196 63.200 0.381 0.000 1.132 371 S HN 0.632 nan 8.310 nan 0.000 0.492 372 W N 3.518 124.951 121.300 0.222 0.000 2.446 372 W HA -0.075 4.585 4.660 0.000 0.000 0.369 372 W C -2.562 173.970 176.519 0.021 0.000 0.851 372 W CA -0.505 56.860 57.345 0.033 0.000 0.887 372 W CB -0.345 29.047 29.460 -0.114 0.000 1.009 372 W HN 0.335 nan 8.180 nan 0.000 0.590 373 P HA -0.115 nan 4.420 nan 0.000 0.268 373 P C 0.857 177.982 177.300 -0.292 0.000 1.208 373 P CA 0.425 63.413 63.100 -0.187 0.000 0.777 373 P CB 0.589 32.217 31.700 -0.121 0.000 0.875 374 E N 0.763 120.881 120.200 -0.137 0.000 2.106 374 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 374 E C 1.720 178.243 176.600 -0.129 0.000 0.984 374 E CA 1.753 58.088 56.400 -0.108 0.000 0.806 374 E CB -0.364 29.311 29.700 -0.041 0.000 0.750 374 E HN 0.553 nan 8.360 nan 0.000 0.458 375 S N 0.373 116.017 115.700 -0.093 0.000 2.481 375 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 375 S C 1.950 176.431 174.600 -0.199 0.000 0.996 375 S CA 0.359 58.541 58.200 -0.030 0.000 0.942 375 S CB -0.246 63.050 63.200 0.161 0.000 0.768 375 S HN 0.147 nan 8.310 nan 0.000 0.520 376 L N 0.709 121.647 121.223 -0.475 0.000 2.558 376 L HA 0.218 4.558 4.340 -0.000 0.000 0.225 376 L C 1.740 178.256 176.870 -0.591 0.000 1.128 376 L CA 0.037 54.400 54.840 -0.795 0.000 0.868 376 L CB -0.210 41.064 42.059 -1.310 0.000 1.006 376 L HN 0.308 nan 8.230 nan 0.000 0.454 377 I N -0.364 119.991 120.570 -0.357 0.000 2.406 377 I HA -0.138 4.032 4.170 -0.000 0.000 0.249 377 I C 2.353 178.422 176.117 -0.081 0.000 1.122 377 I CA 1.182 62.412 61.300 -0.116 0.000 1.431 377 I CB -0.794 37.184 38.000 -0.036 0.000 1.087 377 I HN 0.290 nan 8.210 nan 0.000 0.424 378 R N 0.956 121.398 120.500 -0.098 0.000 2.193 378 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 378 R C 2.182 178.437 176.300 -0.075 0.000 1.055 378 R CA 0.719 56.785 56.100 -0.057 0.000 0.995 378 R CB -0.062 30.219 30.300 -0.032 0.000 0.893 378 R HN 0.334 nan 8.270 nan 0.000 0.459 379 K N 0.785 121.098 120.400 -0.144 0.000 2.005 379 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 379 K C 2.071 178.552 176.600 -0.197 0.000 1.044 379 K CA 1.883 58.051 56.287 -0.200 0.000 0.942 379 K CB -0.010 32.301 32.500 -0.315 0.000 0.727 379 K HN 0.139 nan 8.250 nan 0.000 0.439 380 T N -3.584 110.848 114.554 -0.203 0.000 3.044 380 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 380 T C 1.313 175.780 174.700 -0.388 0.000 1.073 380 T CA 0.604 62.582 62.100 -0.202 0.000 1.125 380 T CB 0.150 68.927 68.868 -0.151 0.000 0.908 380 T HN 0.470 nan 8.240 nan 0.000 0.480 381 G N 0.866 109.558 108.800 -0.180 0.000 2.160 381 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 381 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 381 G C -0.350 174.556 174.900 0.010 0.000 1.008 381 G CA 0.262 45.308 45.100 -0.090 0.000 0.724 381 G HN 0.613 nan 8.290 nan 0.000 0.514 382 Y N 0.676 121.107 120.300 0.219 0.000 2.420 382 Y HA 0.703 5.253 4.550 0.000 0.000 0.334 382 Y C 1.005 177.074 175.900 0.281 0.000 1.094 382 Y CA -0.881 57.329 58.100 0.182 0.000 1.126 382 Y CB 1.784 40.302 38.460 0.097 0.000 1.217 382 Y HN 0.343 nan 8.280 nan 0.000 0.462 383 T N -1.126 113.568 114.554 0.233 0.000 2.930 383 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 383 T C 0.748 175.355 174.700 -0.155 0.000 1.052 383 T CA -0.835 61.338 62.100 0.121 0.000 1.017 383 T CB 1.385 70.309 68.868 0.093 0.000 1.137 383 T HN 0.355 nan 8.240 nan 0.000 0.511 384 L N 0.715 121.818 121.223 -0.200 0.000 2.103 384 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 384 L C 2.669 179.403 176.870 -0.226 0.000 1.080 384 L CA 1.977 56.625 54.840 -0.321 0.000 0.764 384 L CB -1.213 40.701 42.059 -0.242 0.000 0.890 384 L HN 0.966 nan 8.230 nan 0.000 0.435 385 E N -0.432 119.694 120.200 -0.124 0.000 2.021 385 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 385 E C 2.365 178.901 176.600 -0.107 0.000 1.015 385 E CA 2.116 58.464 56.400 -0.086 0.000 0.824 385 E CB -0.370 29.309 29.700 -0.035 0.000 0.762 385 E HN 0.582 nan 8.360 nan 0.000 0.454 386 S N -0.064 115.578 115.700 -0.097 0.000 2.399 386 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 386 S C 2.130 176.580 174.600 -0.250 0.000 1.022 386 S CA 1.176 59.307 58.200 -0.114 0.000 0.983 386 S CB -0.500 62.691 63.200 -0.016 0.000 0.803 386 S HN 0.335 nan 8.310 nan 0.000 0.480 387 L N 0.523 121.536 121.223 -0.349 0.000 2.291 387 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 387 L C 2.695 179.379 176.870 -0.311 0.000 1.120 387 L CA 1.044 55.617 54.840 -0.445 0.000 0.799 387 L CB -0.462 41.218 42.059 -0.632 0.000 0.925 387 L HN 0.336 nan 8.230 nan 0.000 0.446 388 K N 1.073 121.339 120.400 -0.224 0.000 1.988 388 K HA -0.191 4.129 4.320 -0.000 0.000 0.221 388 K C -0.568 175.960 176.600 -0.121 0.000 1.053 388 K CA 2.067 58.260 56.287 -0.155 0.000 0.959 388 K CB -1.211 31.224 32.500 -0.108 0.000 0.728 388 K HN 0.089 nan 8.250 nan 0.000 0.447 389 P HA -0.235 nan 4.420 nan 0.000 0.217 389 P C 1.498 178.763 177.300 -0.058 0.000 1.151 389 P CA 1.377 64.474 63.100 -0.005 0.000 0.849 389 P CB -0.300 31.449 31.700 0.082 0.000 0.787 390 C N -0.899 118.231 119.300 -0.282 0.000 2.429 390 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 390 C C 2.664 177.468 174.990 -0.310 0.000 1.262 390 C CA 0.446 59.039 59.018 -0.707 0.000 1.733 390 C CB -2.034 25.179 27.740 -0.879 0.000 2.010 390 C HN 0.080 nan 8.230 nan 0.000 0.483 391 L N 0.880 121.981 121.223 -0.205 0.000 2.083 391 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 391 L C 2.393 179.256 176.870 -0.011 0.000 1.083 391 L CA 1.977 56.759 54.840 -0.096 0.000 0.752 391 L CB -1.026 40.972 42.059 -0.103 0.000 0.899 391 L HN 0.306 nan 8.230 nan 0.000 0.433 392 M N -1.032 118.555 119.600 -0.021 0.000 2.108 392 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 392 M C 1.889 178.233 176.300 0.073 0.000 1.066 392 M CA 1.491 56.815 55.300 0.041 0.000 1.107 392 M CB -1.315 31.293 32.600 0.014 0.000 1.356 392 M HN 0.224 nan 8.290 nan 0.000 0.406 393 D N 0.417 120.836 120.400 0.031 0.000 2.084 393 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 393 D C 2.136 178.544 176.300 0.180 0.000 0.985 393 D CA 0.959 54.981 54.000 0.036 0.000 0.826 393 D CB -0.383 40.356 40.800 -0.101 0.000 0.978 393 D HN 0.198 nan 8.370 nan 0.000 0.456 394 L N 0.609 121.973 121.223 0.235 0.000 2.079 394 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 394 L C 2.286 179.274 176.870 0.197 0.000 1.081 394 L CA 1.657 56.623 54.840 0.210 0.000 0.752 394 L CB -0.480 41.613 42.059 0.056 0.000 0.896 394 L HN 0.086 nan 8.230 nan 0.000 0.433 395 H N -0.926 118.192 119.070 0.080 0.000 2.290 395 H HA -0.164 4.392 4.556 0.000 0.000 0.298 395 H C 2.145 177.533 175.328 0.100 0.000 1.087 395 H CA 2.076 58.176 56.048 0.087 0.000 1.291 395 H CB -0.053 29.716 29.762 0.011 0.000 1.369 395 H HN 0.337 nan 8.280 nan 0.000 0.492 396 Q N -0.321 119.458 119.800 -0.036 0.000 2.135 396 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 396 Q C 2.374 178.383 176.000 0.015 0.000 0.981 396 Q CA 1.890 57.644 55.803 -0.082 0.000 0.856 396 Q CB -0.719 28.010 28.738 -0.016 0.000 0.902 396 Q HN 0.536 nan 8.270 nan 0.000 0.425 397 T N 0.787 115.403 114.554 0.104 0.000 2.746 397 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 397 T C 1.547 176.324 174.700 0.128 0.000 1.039 397 T CA 1.151 63.325 62.100 0.123 0.000 1.142 397 T CB -0.372 68.585 68.868 0.148 0.000 0.866 397 T HN 0.247 nan 8.240 nan 0.000 0.444 398 Y N 1.666 121.959 120.300 -0.012 0.000 2.181 398 Y HA -0.000 4.550 4.550 -0.000 0.000 0.288 398 Y C 2.028 177.944 175.900 0.028 0.000 1.146 398 Y CA 0.698 58.817 58.100 0.031 0.000 1.164 398 Y CB -0.804 37.702 38.460 0.077 0.000 0.982 398 Y HN 0.178 nan 8.280 nan 0.000 0.515 399 L N -0.461 120.782 121.223 0.033 0.000 2.109 399 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 399 L C 2.099 178.969 176.870 0.001 0.000 1.086 399 L CA 1.405 56.189 54.840 -0.092 0.000 0.760 399 L CB -0.316 41.608 42.059 -0.225 0.000 0.910 399 L HN -0.045 nan 8.230 nan 0.000 0.437 400 K N -0.423 120.002 120.400 0.042 0.000 2.374 400 K HA 0.192 4.512 4.320 -0.000 0.000 0.196 400 K C 1.947 178.624 176.600 0.129 0.000 1.023 400 K CA 0.392 56.720 56.287 0.068 0.000 1.103 400 K CB 0.360 32.894 32.500 0.057 0.000 0.848 400 K HN 0.170 nan 8.250 nan 0.000 0.528 401 A N 2.337 125.250 122.820 0.156 0.000 1.933 401 A HA -0.074 4.245 4.320 -0.000 0.000 0.218 401 A C -0.712 176.983 177.584 0.185 0.000 1.175 401 A CA 1.066 53.206 52.037 0.171 0.000 0.628 401 A CB -1.193 17.918 19.000 0.186 0.000 0.814 401 A HN 0.113 nan 8.150 nan 0.000 0.444 402 P HA -0.171 nan 4.420 nan 0.000 0.219 402 P C 0.962 178.333 177.300 0.117 0.000 1.144 402 P CA 1.460 64.639 63.100 0.131 0.000 0.806 402 P CB -0.050 31.709 31.700 0.097 0.000 0.771 403 Q N -3.297 116.575 119.800 0.120 0.000 2.247 403 Q HA 0.045 4.385 4.340 -0.000 0.000 0.211 403 Q C 0.549 176.608 176.000 0.098 0.000 0.861 403 Q CA -0.242 55.614 55.803 0.089 0.000 0.949 403 Q CB 0.030 28.801 28.738 0.054 0.000 1.115 403 Q HN 0.409 nan 8.270 nan 0.000 0.507 404 H N -0.050 119.050 119.070 0.051 0.000 2.972 404 H HA 0.010 4.566 4.556 0.000 0.000 0.343 404 H C 0.953 176.308 175.328 0.046 0.000 1.054 404 H CA 0.760 56.836 56.048 0.047 0.000 1.412 404 H CB 1.210 31.003 29.762 0.052 0.000 1.385 404 H HN 0.309 nan 8.280 nan 0.000 0.600 405 A N 5.005 127.738 122.820 -0.145 0.000 1.978 405 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 405 A C 0.711 178.373 177.584 0.130 0.000 1.170 405 A CA 1.123 53.149 52.037 -0.019 0.000 0.636 405 A CB 0.036 18.984 19.000 -0.087 0.000 0.810 405 A HN 0.653 nan 8.150 nan 0.000 0.448 406 Q N -0.680 119.322 119.800 0.336 0.000 2.256 406 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 406 Q C -0.349 175.777 176.000 0.211 0.000 0.936 406 Q CA -0.346 55.622 55.803 0.275 0.000 0.903 406 Q CB 1.471 30.372 28.738 0.272 0.000 1.263 406 Q HN 0.419 nan 8.270 nan 0.000 0.440 407 Q N 0.330 120.218 119.800 0.146 0.000 2.179 407 Q HA 0.179 4.519 4.340 -0.000 0.000 0.244 407 Q C 1.187 177.259 176.000 0.121 0.000 0.808 407 Q CA 0.131 56.012 55.803 0.130 0.000 0.955 407 Q CB 0.804 29.613 28.738 0.119 0.000 1.141 407 Q HN 0.533 nan 8.270 nan 0.000 0.485 408 S N 1.521 117.286 115.700 0.109 0.000 2.374 408 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 408 S C 1.931 176.605 174.600 0.123 0.000 1.037 408 S CA 0.995 59.255 58.200 0.100 0.000 1.024 408 S CB -0.100 63.149 63.200 0.083 0.000 0.861 408 S HN 0.315 nan 8.310 nan 0.000 0.456 409 I N 1.432 122.084 120.570 0.137 0.000 2.163 409 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 409 I C 2.593 178.960 176.117 0.417 0.000 1.085 409 I CA 1.427 62.868 61.300 0.234 0.000 1.347 409 I CB -0.889 37.159 38.000 0.080 0.000 1.044 409 I HN 0.268 nan 8.210 nan 0.000 0.408 410 R N 0.683 121.396 120.500 0.355 0.000 2.083 410 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 410 R C 2.222 178.650 176.300 0.213 0.000 1.137 410 R CA 1.301 57.606 56.100 0.341 0.000 0.951 410 R CB -0.140 30.312 30.300 0.254 0.000 0.851 410 R HN 0.377 nan 8.270 nan 0.000 0.434 411 E N 0.540 120.836 120.200 0.160 0.000 2.204 411 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 411 E C 1.696 178.348 176.600 0.086 0.000 0.989 411 E CA 0.936 57.398 56.400 0.105 0.000 0.824 411 E CB -0.082 29.667 29.700 0.083 0.000 0.756 411 E HN 0.332 nan 8.360 nan 0.000 0.477 412 K N -0.014 120.440 120.400 0.090 0.000 2.057 412 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 412 K C 1.201 177.763 176.600 -0.064 0.000 1.050 412 K CA 0.947 57.222 56.287 -0.020 0.000 0.935 412 K CB -0.049 32.376 32.500 -0.124 0.000 0.715 412 K HN 0.096 nan 8.250 nan 0.000 0.439 413 Y N 0.693 121.023 120.300 0.050 0.000 2.470 413 Y HA 0.139 4.689 4.550 -0.000 0.000 0.284 413 Y C 1.255 177.157 175.900 0.003 0.000 1.188 413 Y CA 0.166 58.275 58.100 0.015 0.000 1.269 413 Y CB 0.585 39.003 38.460 -0.069 0.000 1.094 413 Y HN -0.002 nan 8.280 nan 0.000 0.518 414 K N 0.094 120.563 120.400 0.115 0.000 2.361 414 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 414 K C 0.662 177.300 176.600 0.063 0.000 1.039 414 K CA 0.033 56.361 56.287 0.067 0.000 1.001 414 K CB 0.126 32.655 32.500 0.049 0.000 0.795 414 K HN 0.239 nan 8.250 nan 0.000 0.495 415 N N 1.137 119.885 118.700 0.081 0.000 2.518 415 N HA -0.065 4.675 4.740 -0.000 0.000 0.266 415 N C 0.984 176.486 175.510 -0.013 0.000 1.196 415 N CA 0.139 53.207 53.050 0.030 0.000 0.947 415 N CB 1.129 39.632 38.487 0.026 0.000 1.098 415 N HN 0.014 nan 8.380 nan 0.000 0.450 416 S N 3.421 119.071 115.700 -0.083 0.000 2.392 416 S HA -0.272 4.198 4.470 -0.000 0.000 0.232 416 S C 1.677 176.091 174.600 -0.311 0.000 1.041 416 S CA 1.406 59.501 58.200 -0.175 0.000 1.026 416 S CB -0.305 62.799 63.200 -0.161 0.000 0.845 416 S HN 0.807 nan 8.310 nan 0.000 0.465 417 K N 0.121 120.334 120.400 -0.311 0.000 2.360 417 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 417 K C 0.405 176.668 176.600 -0.562 0.000 1.046 417 K CA 1.193 57.195 56.287 -0.474 0.000 0.940 417 K CB -0.161 32.005 32.500 -0.556 0.000 0.748 417 K HN 0.615 nan 8.250 nan 0.000 0.465 418 Y N -1.116 119.189 120.300 0.008 0.000 2.682 418 Y HA 0.200 4.750 4.550 -0.000 0.000 0.251 418 Y C -0.434 175.657 175.900 0.319 0.000 1.172 418 Y CA -0.413 57.811 58.100 0.206 0.000 1.186 418 Y CB 0.265 38.783 38.460 0.095 0.000 1.216 418 Y HN 0.189 nan 8.280 nan 0.000 0.540 419 H N -1.506 117.627 119.070 0.104 0.000 3.415 419 H HA -0.168 4.388 4.556 -0.000 0.000 0.213 419 H C 1.871 177.236 175.328 0.061 0.000 1.091 419 H CA 0.866 56.953 56.048 0.066 0.000 1.182 419 H CB -1.464 28.335 29.762 0.062 0.000 1.160 419 H HN 0.487 nan 8.280 nan 0.000 0.319 420 G N -0.682 108.208 108.800 0.151 0.000 2.184 420 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 420 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 420 G C 1.459 176.385 174.900 0.043 0.000 0.975 420 G CA 1.477 46.626 45.100 0.082 0.000 0.642 420 G HN 1.285 nan 8.290 nan 0.000 0.536 421 V N -1.389 118.571 119.914 0.078 0.000 2.428 421 V HA -0.231 3.889 4.120 -0.000 0.000 0.255 421 V C 2.619 178.565 176.094 -0.246 0.000 1.080 421 V CA 3.114 65.398 62.300 -0.027 0.000 1.083 421 V CB -1.339 30.487 31.823 0.006 0.000 0.665 421 V HN 0.973 nan 8.190 nan 0.000 0.461 422 S N 0.925 116.395 115.700 -0.384 0.000 2.378 422 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 422 S C 1.830 176.297 174.600 -0.222 0.000 1.052 422 S CA 2.664 60.520 58.200 -0.572 0.000 1.084 422 S CB -0.605 62.446 63.200 -0.249 0.000 0.950 422 S HN 0.715 nan 8.310 nan 0.000 0.440 423 L N 1.300 122.475 121.223 -0.079 0.000 2.083 423 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 423 L C 1.141 178.018 176.870 0.011 0.000 1.083 423 L CA 0.341 55.174 54.840 -0.012 0.000 0.752 423 L CB -0.819 41.244 42.059 0.006 0.000 0.899 423 L HN 0.318 nan 8.230 nan 0.000 0.433 424 L N 0.248 121.480 121.223 0.015 0.000 2.498 424 L HA -0.102 4.238 4.340 -0.000 0.000 0.293 424 L C 0.151 177.057 176.870 0.060 0.000 1.271 424 L CA 0.182 55.049 54.840 0.045 0.000 0.831 424 L CB -0.263 41.838 42.059 0.071 0.000 1.091 424 L HN 0.217 nan 8.230 nan 0.000 0.535 425 N N 0.262 118.976 118.700 0.023 0.000 2.515 425 N HA 0.355 5.095 4.740 -0.000 0.000 0.279 425 N C -2.486 172.916 175.510 -0.180 0.000 1.164 425 N CA -1.140 51.880 53.050 -0.049 0.000 0.982 425 N CB 0.486 38.946 38.487 -0.046 0.000 1.170 425 N HN 0.422 nan 8.380 nan 0.000 0.474 426 P HA 0.227 nan 4.420 nan 0.000 0.274 426 P C -2.534 174.581 177.300 -0.308 0.000 1.237 426 P CA -0.948 61.593 63.100 -0.931 0.000 0.793 426 P CB -0.032 31.016 31.700 -1.087 0.000 0.977 427 P HA 0.071 nan 4.420 nan 0.000 0.274 427 P C 0.730 178.075 177.300 0.075 0.000 1.231 427 P CA -0.207 62.898 63.100 0.008 0.000 0.790 427 P CB 0.578 32.314 31.700 0.060 0.000 0.951 428 E N 0.410 120.650 120.200 0.066 0.000 2.001 428 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 428 E C 0.376 177.098 176.600 0.203 0.000 1.002 428 E CA 1.195 57.647 56.400 0.086 0.000 0.819 428 E CB -0.805 28.922 29.700 0.045 0.000 0.769 428 E HN 0.595 nan 8.360 nan 0.000 0.454 429 T N -2.028 112.570 114.554 0.074 0.000 2.858 429 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 429 T C 0.326 174.879 174.700 -0.245 0.000 1.052 429 T CA -0.879 61.194 62.100 -0.043 0.000 1.009 429 T CB 1.319 70.185 68.868 -0.003 0.000 1.241 429 T HN 0.076 nan 8.240 nan 0.000 0.542 430 L N 0.156 121.135 121.223 -0.407 0.000 2.808 430 L HA 0.485 4.824 4.340 -0.000 0.000 0.246 430 L C 0.835 177.552 176.870 -0.255 0.000 1.153 430 L CA -0.136 54.351 54.840 -0.588 0.000 0.956 430 L CB -0.982 40.632 42.059 -0.742 0.000 1.270 430 L HN 0.869 nan 8.230 nan 0.000 0.528 431 N N 0.512 119.155 118.700 -0.094 0.000 2.735 431 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 431 N C -0.325 175.177 175.510 -0.014 0.000 1.083 431 N CA -0.065 52.982 53.050 -0.005 0.000 0.703 431 N CB -0.258 38.275 38.487 0.076 0.000 1.005 431 N HN 0.076 nan 8.380 nan 0.000 0.550 432 L N 0.000 121.184 121.223 -0.066 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 432 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502