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 1n73_1_E DATA FIRST_RESID 163 DATA SEQUENCE AQKEIENRYK EVKIRIESTV AGSLRSMKSV LEHLRAKMQR MEEAIKTQKE DATA SEQUENCE LCSAPCTVNc RVPVVSGMHc EDIYRNGGRT SEAYYIQPDL FSEPYKVFcD DATA SEQUENCE MESHGGGWTV VQNRVDGSSN FARDWNTYKA EFGNIAFGNG KSIcNIPGEY DATA SEQUENCE WLGTKTVHQL TKQHTQQVLF DMSDWEGSSV YAQYASFRPE NEAQGYRLWV DATA SEQUENCE EDYSGNAGNA LLEGATQLMG DNRTMTIHNG MQFSTFDRDN DNWNPGDPTK DATA SEQUENCE HcSREDAGGW WYNRcHAANP NGRYYWGGIY TKEQADYGTD DGVVWMNWKG DATA SEQUENCE SWYSMRQMAM KLRPK 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 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.584 177.584 0.000 0.000 1.274 163 A CA 0.000 52.037 52.037 0.000 0.000 0.836 163 A CB 0.000 19.000 19.000 0.001 0.000 0.831 164 Q N 0.016 119.816 119.800 -0.001 0.000 2.124 164 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 164 Q C 0.600 176.603 176.000 0.005 0.000 0.977 164 Q CA 1.884 57.685 55.803 -0.003 0.000 0.850 164 Q CB -0.255 28.480 28.738 -0.005 0.000 0.901 164 Q HN 0.566 nan 8.270 nan 0.000 0.429 165 K N 0.480 120.885 120.400 0.009 0.000 2.706 165 K HA -0.062 4.257 4.320 -0.000 0.000 0.217 165 K C 0.794 177.403 176.600 0.016 0.000 1.019 165 K CA 0.313 56.609 56.287 0.015 0.000 1.181 165 K CB 0.160 32.667 32.500 0.012 0.000 0.940 165 K HN 0.314 nan 8.250 nan 0.000 0.491 166 E N 0.338 120.547 120.200 0.015 0.000 2.453 166 E HA 0.083 4.432 4.350 -0.000 0.000 0.211 166 E C 1.376 177.988 176.600 0.021 0.000 0.897 166 E CA 0.084 56.493 56.400 0.015 0.000 1.063 166 E CB 0.495 30.200 29.700 0.009 0.000 1.080 166 E HN 0.231 nan 8.360 nan 0.000 0.512 167 I N 0.840 121.422 120.570 0.021 0.000 3.228 167 I HA -0.026 4.144 4.170 -0.000 0.000 0.279 167 I C 2.097 178.253 176.117 0.064 0.000 1.221 167 I CA 0.311 61.627 61.300 0.027 0.000 1.458 167 I CB 0.054 38.052 38.000 -0.003 0.000 1.105 167 I HN 0.088 nan 8.210 nan 0.000 0.445 168 E N 1.444 121.682 120.200 0.064 0.000 2.017 168 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 168 E C 0.881 177.542 176.600 0.102 0.000 0.997 168 E CA 0.967 57.431 56.400 0.106 0.000 0.804 168 E CB -0.051 29.692 29.700 0.072 0.000 0.757 168 E HN 0.423 nan 8.360 nan 0.000 0.448 169 N N 1.048 119.784 118.700 0.059 0.000 2.585 169 N HA -0.045 4.695 4.740 -0.000 0.000 0.213 169 N C 0.589 176.125 175.510 0.044 0.000 1.385 169 N CA 0.518 53.592 53.050 0.041 0.000 0.871 169 N CB 0.262 38.764 38.487 0.025 0.000 1.154 169 N HN 0.123 nan 8.380 nan 0.000 0.474 170 R N -1.435 119.109 120.500 0.074 0.000 2.591 170 R HA 0.044 4.384 4.340 -0.000 0.000 0.288 170 R C 0.282 176.661 176.300 0.132 0.000 0.947 170 R CA -0.021 56.126 56.100 0.077 0.000 1.085 170 R CB 0.309 30.651 30.300 0.070 0.000 1.618 170 R HN 0.205 nan 8.270 nan 0.000 0.524 171 Y N 0.616 120.915 120.300 -0.002 0.000 2.448 171 Y HA 0.310 4.860 4.550 -0.000 0.000 0.257 171 Y C 1.718 177.617 175.900 -0.002 0.000 1.089 171 Y CA 0.340 58.439 58.100 -0.002 0.000 1.245 171 Y CB 0.698 39.157 38.460 -0.002 0.000 1.282 171 Y HN -0.240 nan 8.280 nan 0.000 0.529 172 K N -0.000 120.400 120.400 -0.000 0.000 2.426 172 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 172 K C 0.978 177.528 176.600 -0.083 0.000 1.028 172 K CA 0.827 57.079 56.287 -0.057 0.000 1.047 172 K CB 0.409 32.917 32.500 0.014 0.000 0.821 172 K HN 0.198 nan 8.250 nan 0.000 0.513 173 E N -0.071 120.087 120.200 -0.071 0.000 2.192 173 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 173 E C 1.881 178.429 176.600 -0.087 0.000 0.922 173 E CA 0.512 56.876 56.400 -0.060 0.000 0.924 173 E CB -0.750 28.934 29.700 -0.026 0.000 0.911 173 E HN 0.058 nan 8.360 nan 0.000 0.478 174 V N 2.604 122.467 119.914 -0.086 0.000 2.282 174 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 174 V C 2.462 178.465 176.094 -0.153 0.000 1.057 174 V CA 2.602 64.850 62.300 -0.087 0.000 1.032 174 V CB -0.271 31.529 31.823 -0.038 0.000 0.645 174 V HN 0.213 nan 8.190 nan 0.000 0.447 175 K N -0.702 119.517 120.400 -0.302 0.000 2.147 175 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 175 K C 2.005 178.489 176.600 -0.193 0.000 1.049 175 K CA 2.049 58.131 56.287 -0.343 0.000 0.936 175 K CB -0.237 31.875 32.500 -0.646 0.000 0.722 175 K HN 0.616 nan 8.250 nan 0.000 0.446 176 I N -0.052 120.424 120.570 -0.157 0.000 2.333 176 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 176 I C 2.549 178.624 176.117 -0.070 0.000 1.106 176 I CA 0.647 61.888 61.300 -0.097 0.000 1.411 176 I CB -0.130 37.823 38.000 -0.078 0.000 1.082 176 I HN 0.113 nan 8.210 nan 0.000 0.420 177 R N 1.556 122.017 120.500 -0.065 0.000 2.096 177 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 177 R C 2.134 178.408 176.300 -0.042 0.000 1.127 177 R CA 1.483 57.556 56.100 -0.045 0.000 0.968 177 R CB -0.395 29.883 30.300 -0.038 0.000 0.861 177 R HN 0.275 nan 8.270 nan 0.000 0.440 178 I N 0.347 120.886 120.570 -0.051 0.000 2.226 178 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 178 I C 1.412 177.506 176.117 -0.037 0.000 1.100 178 I CA 1.736 63.011 61.300 -0.042 0.000 1.374 178 I CB -0.212 37.760 38.000 -0.047 0.000 1.057 178 I HN 0.330 nan 8.210 nan 0.000 0.413 179 E N -0.845 119.327 120.200 -0.046 0.000 2.452 179 E HA -0.014 4.335 4.350 -0.000 0.000 0.197 179 E C 1.777 178.358 176.600 -0.032 0.000 1.022 179 E CA 0.300 56.678 56.400 -0.037 0.000 0.890 179 E CB 0.494 30.168 29.700 -0.043 0.000 0.918 179 E HN 0.287 nan 8.360 nan 0.000 0.496 180 S N 0.057 115.737 115.700 -0.034 0.000 2.650 180 S HA -0.025 4.445 4.470 -0.000 0.000 0.182 180 S C 1.998 176.584 174.600 -0.023 0.000 0.832 180 S CA 0.887 59.070 58.200 -0.028 0.000 0.860 180 S CB -0.360 62.822 63.200 -0.031 0.000 0.818 180 S HN 0.053 nan 8.310 nan 0.000 0.600 181 T N 2.447 116.986 114.554 -0.024 0.000 2.622 181 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 181 T C 1.881 176.570 174.700 -0.018 0.000 1.047 181 T CA 1.941 64.029 62.100 -0.020 0.000 1.159 181 T CB -0.715 68.141 68.868 -0.021 0.000 0.863 181 T HN 0.242 nan 8.240 nan 0.000 0.422 182 V N 1.750 121.652 119.914 -0.019 0.000 2.223 182 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 182 V C 2.930 179.015 176.094 -0.015 0.000 1.045 182 V CA 1.795 64.086 62.300 -0.016 0.000 1.000 182 V CB -1.363 30.449 31.823 -0.017 0.000 0.635 182 V HN 0.552 nan 8.190 nan 0.000 0.445 183 A N 0.414 123.224 122.820 -0.017 0.000 1.948 183 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 183 A C 2.346 179.922 177.584 -0.012 0.000 1.177 183 A CA 2.261 54.289 52.037 -0.014 0.000 0.636 183 A CB -1.254 17.736 19.000 -0.017 0.000 0.815 183 A HN 0.573 nan 8.150 nan 0.000 0.449 184 G N -1.277 107.515 108.800 -0.014 0.000 2.424 184 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 184 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 184 G C 1.902 176.796 174.900 -0.010 0.000 1.202 184 G CA 1.314 46.407 45.100 -0.012 0.000 0.793 184 G HN 0.545 nan 8.290 nan 0.000 0.534 185 S N 0.087 115.780 115.700 -0.011 0.000 2.387 185 S HA -0.089 4.380 4.470 -0.000 0.000 0.230 185 S C 2.476 177.071 174.600 -0.008 0.000 1.035 185 S CA 1.368 59.562 58.200 -0.011 0.000 1.014 185 S CB -0.308 62.885 63.200 -0.011 0.000 0.836 185 S HN 0.329 nan 8.310 nan 0.000 0.466 186 L N 0.447 121.665 121.223 -0.008 0.000 2.017 186 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 186 L C 2.814 179.681 176.870 -0.004 0.000 1.073 186 L CA 1.539 56.376 54.840 -0.006 0.000 0.745 186 L CB -0.617 41.438 42.059 -0.007 0.000 0.894 186 L HN 0.245 nan 8.230 nan 0.000 0.432 187 R N 0.584 121.081 120.500 -0.005 0.000 2.103 187 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 187 R C 2.452 178.751 176.300 -0.001 0.000 1.132 187 R CA 2.363 58.461 56.100 -0.003 0.000 0.925 187 R CB -0.929 29.368 30.300 -0.005 0.000 0.842 187 R HN 0.199 nan 8.270 nan 0.000 0.430 188 S N 0.239 115.938 115.700 -0.003 0.000 2.365 188 S HA -0.228 4.242 4.470 -0.000 0.000 0.221 188 S C 2.018 176.619 174.600 0.001 0.000 1.037 188 S CA 1.925 60.124 58.200 -0.001 0.000 1.060 188 S CB -0.392 62.805 63.200 -0.006 0.000 0.974 188 S HN 0.321 nan 8.310 nan 0.000 0.427 189 M N 1.135 120.733 119.600 -0.003 0.000 2.151 189 M HA -0.283 4.197 4.480 -0.000 0.000 0.256 189 M C 2.169 178.471 176.300 0.004 0.000 1.072 189 M CA 2.063 57.362 55.300 -0.002 0.000 1.090 189 M CB -0.683 31.914 32.600 -0.005 0.000 1.294 189 M HN 0.177 nan 8.290 nan 0.000 0.415 190 K N 1.185 121.587 120.400 0.004 0.000 2.005 190 K HA -0.272 4.048 4.320 -0.000 0.000 0.229 190 K C 1.864 178.473 176.600 0.016 0.000 1.050 190 K CA 3.241 59.533 56.287 0.007 0.000 0.994 190 K CB -1.087 31.416 32.500 0.005 0.000 0.736 190 K HN 0.503 nan 8.250 nan 0.000 0.448 191 S N -0.171 115.541 115.700 0.020 0.000 2.368 191 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 191 S C 2.156 176.794 174.600 0.062 0.000 1.044 191 S CA 2.074 60.297 58.200 0.037 0.000 1.062 191 S CB -1.321 61.901 63.200 0.036 0.000 0.931 191 S HN 0.193 nan 8.310 nan 0.000 0.440 192 V N 2.589 122.529 119.914 0.042 0.000 2.317 192 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 192 V C 2.593 178.709 176.094 0.037 0.000 1.065 192 V CA 2.130 64.447 62.300 0.030 0.000 1.049 192 V CB -1.020 30.799 31.823 -0.006 0.000 0.651 192 V HN 0.477 nan 8.190 nan 0.000 0.450 193 L N -0.576 120.663 121.223 0.027 0.000 2.093 193 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 193 L C 2.604 179.497 176.870 0.039 0.000 1.085 193 L CA 1.499 56.353 54.840 0.023 0.000 0.755 193 L CB -0.525 41.541 42.059 0.012 0.000 0.904 193 L HN 0.426 nan 8.230 nan 0.000 0.435 194 E N -1.112 119.115 120.200 0.046 0.000 2.046 194 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 194 E C 2.116 178.760 176.600 0.073 0.000 0.982 194 E CA 0.798 57.223 56.400 0.041 0.000 0.800 194 E CB -0.171 29.543 29.700 0.024 0.000 0.756 194 E HN 0.405 nan 8.360 nan 0.000 0.449 195 H N 1.533 120.596 119.070 -0.011 0.000 2.353 195 H HA -0.122 4.433 4.556 -0.000 0.000 0.298 195 H C 2.047 177.367 175.328 -0.013 0.000 1.103 195 H CA 1.368 57.409 56.048 -0.012 0.000 1.293 195 H CB -0.231 29.524 29.762 -0.012 0.000 1.372 195 H HN 0.108 nan 8.280 nan 0.000 0.501 196 L N 0.154 121.489 121.223 0.187 0.000 1.970 196 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 196 L C 2.962 179.880 176.870 0.079 0.000 1.071 196 L CA 1.677 56.578 54.840 0.101 0.000 0.751 196 L CB -0.611 41.468 42.059 0.033 0.000 0.889 196 L HN 0.186 nan 8.230 nan 0.000 0.432 197 R N 0.240 120.770 120.500 0.051 0.000 2.185 197 R HA -0.242 4.098 4.340 -0.000 0.000 0.247 197 R C 2.101 178.414 176.300 0.022 0.000 1.159 197 R CA 1.508 57.624 56.100 0.026 0.000 0.988 197 R CB -0.178 30.132 30.300 0.015 0.000 0.871 197 R HN 0.440 nan 8.270 nan 0.000 0.458 198 A N 1.115 123.953 122.820 0.030 0.000 1.832 198 A HA -0.164 4.155 4.320 -0.000 0.000 0.214 198 A C 2.045 179.640 177.584 0.018 0.000 1.204 198 A CA 1.404 53.437 52.037 -0.007 0.000 0.606 198 A CB -0.560 18.389 19.000 -0.085 0.000 0.849 198 A HN 0.365 nan 8.150 nan 0.000 0.445 199 K N -0.559 119.892 120.400 0.085 0.000 2.034 199 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 199 K C 2.102 178.723 176.600 0.036 0.000 1.051 199 K CA 2.284 58.621 56.287 0.084 0.000 0.931 199 K CB -0.347 32.230 32.500 0.127 0.000 0.715 199 K HN 0.507 nan 8.250 nan 0.000 0.446 200 M N 0.265 119.883 119.600 0.030 0.000 2.213 200 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 200 M C 2.385 178.688 176.300 0.004 0.000 1.062 200 M CA 1.588 56.895 55.300 0.012 0.000 1.105 200 M CB -0.324 32.282 32.600 0.009 0.000 1.385 200 M HN 0.327 nan 8.290 nan 0.000 0.417 201 Q N 0.139 119.941 119.800 0.004 0.000 2.170 201 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 201 Q C 2.148 178.144 176.000 -0.007 0.000 0.976 201 Q CA 1.236 57.036 55.803 -0.004 0.000 0.858 201 Q CB 0.202 28.935 28.738 -0.008 0.000 0.907 201 Q HN 0.309 nan 8.270 nan 0.000 0.433 202 R N -0.028 120.469 120.500 -0.006 0.000 2.064 202 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 202 R C 2.223 178.517 176.300 -0.010 0.000 1.144 202 R CA 1.577 57.671 56.100 -0.010 0.000 0.932 202 R CB -0.983 29.311 30.300 -0.009 0.000 0.833 202 R HN 0.404 nan 8.270 nan 0.000 0.429 203 M N 0.637 120.232 119.600 -0.008 0.000 2.116 203 M HA -0.252 4.227 4.480 -0.000 0.000 0.255 203 M C 2.184 178.478 176.300 -0.010 0.000 1.075 203 M CA 1.804 57.098 55.300 -0.011 0.000 1.087 203 M CB -0.474 32.121 32.600 -0.009 0.000 1.340 203 M HN 0.247 nan 8.290 nan 0.000 0.402 204 E N 0.560 120.755 120.200 -0.008 0.000 2.077 204 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 204 E C 1.799 178.394 176.600 -0.008 0.000 0.989 204 E CA 1.535 57.930 56.400 -0.008 0.000 0.800 204 E CB 0.009 29.705 29.700 -0.007 0.000 0.746 204 E HN 0.689 nan 8.360 nan 0.000 0.452 205 E N -0.246 119.948 120.200 -0.009 0.000 2.427 205 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 205 E C 1.670 178.263 176.600 -0.011 0.000 1.028 205 E CA 0.650 57.044 56.400 -0.010 0.000 0.864 205 E CB 0.150 29.843 29.700 -0.011 0.000 0.813 205 E HN 0.165 nan 8.360 nan 0.000 0.514 206 A N 2.157 124.969 122.820 -0.013 0.000 1.844 206 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 206 A C 2.238 179.815 177.584 -0.012 0.000 1.221 206 A CA 0.824 52.852 52.037 -0.015 0.000 0.607 206 A CB -0.633 18.356 19.000 -0.019 0.000 0.878 206 A HN 0.209 nan 8.150 nan 0.000 0.451 207 I N -0.157 120.406 120.570 -0.011 0.000 2.248 207 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 207 I C 2.074 178.187 176.117 -0.006 0.000 1.107 207 I CA 1.340 62.635 61.300 -0.008 0.000 1.373 207 I CB -0.268 37.728 38.000 -0.008 0.000 1.055 207 I HN 0.156 nan 8.210 nan 0.000 0.418 208 K N 0.139 120.535 120.400 -0.006 0.000 2.228 208 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 208 K C 2.078 178.676 176.600 -0.005 0.000 1.051 208 K CA 1.013 57.297 56.287 -0.005 0.000 0.960 208 K CB -0.692 31.805 32.500 -0.005 0.000 0.743 208 K HN 0.266 nan 8.250 nan 0.000 0.458 209 T N 1.376 115.926 114.554 -0.006 0.000 2.770 209 T HA -0.142 4.208 4.350 -0.000 0.000 0.263 209 T C 1.892 176.589 174.700 -0.005 0.000 1.039 209 T CA 1.422 63.518 62.100 -0.006 0.000 1.142 209 T CB -0.022 68.840 68.868 -0.009 0.000 0.868 209 T HN 0.152 nan 8.240 nan 0.000 0.435 210 Q N 1.343 121.140 119.800 -0.005 0.000 2.020 210 Q HA -0.060 4.279 4.340 -0.000 0.000 0.202 210 Q C 2.258 178.259 176.000 0.001 0.000 0.982 210 Q CA 1.590 57.391 55.803 -0.002 0.000 0.838 210 Q CB -0.212 28.525 28.738 -0.003 0.000 0.899 210 Q HN 0.136 nan 8.270 nan 0.000 0.423 211 K N 0.684 121.085 120.400 0.001 0.000 2.074 211 K HA -0.209 4.110 4.320 -0.000 0.000 0.209 211 K C 1.872 178.474 176.600 0.003 0.000 1.048 211 K CA 1.562 57.851 56.287 0.003 0.000 0.926 211 K CB -0.465 32.036 32.500 0.001 0.000 0.713 211 K HN 0.457 nan 8.250 nan 0.000 0.444 212 E N 1.128 121.328 120.200 0.001 0.000 2.171 212 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 212 E C 1.903 178.505 176.600 0.003 0.000 0.997 212 E CA 1.119 57.520 56.400 0.001 0.000 0.810 212 E CB -0.003 29.697 29.700 -0.000 0.000 0.738 212 E HN 0.320 nan 8.360 nan 0.000 0.467 213 L N -0.463 120.762 121.223 0.003 0.000 2.298 213 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 213 L C 2.415 179.290 176.870 0.009 0.000 1.084 213 L CA 0.199 55.042 54.840 0.005 0.000 0.816 213 L CB 0.011 42.072 42.059 0.003 0.000 0.967 213 L HN 0.099 nan 8.230 nan 0.000 0.460 214 C N 0.499 119.805 119.300 0.010 0.000 2.514 214 C HA -0.048 4.412 4.460 -0.000 0.000 0.289 214 C C 2.824 177.822 174.990 0.014 0.000 1.458 214 C CA 0.707 59.733 59.018 0.015 0.000 1.669 214 C CB -1.873 25.876 27.740 0.015 0.000 1.613 214 C HN 0.619 nan 8.230 nan 0.000 0.594 215 S N 1.317 117.024 115.700 0.012 0.000 2.368 215 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 215 S C 0.899 175.507 174.600 0.014 0.000 1.030 215 S CA 1.026 59.232 58.200 0.011 0.000 0.999 215 S CB -0.120 63.086 63.200 0.009 0.000 0.844 215 S HN 0.635 nan 8.310 nan 0.000 0.459 216 A N 3.308 126.137 122.820 0.015 0.000 2.317 216 A HA 0.737 5.057 4.320 -0.000 0.000 0.327 216 A C -2.173 175.425 177.584 0.024 0.000 1.178 216 A CA -1.918 50.130 52.037 0.018 0.000 0.817 216 A CB 0.530 19.540 19.000 0.017 0.000 1.189 216 A HN 0.415 nan 8.150 nan 0.000 0.489 217 P HA 0.398 nan 4.420 nan 0.000 0.278 217 P C -0.022 177.304 177.300 0.043 0.000 1.266 217 P CA -0.370 62.751 63.100 0.036 0.000 0.807 217 P CB 0.583 32.305 31.700 0.036 0.000 1.094 218 C N -0.615 118.720 119.300 0.058 0.000 2.580 218 C HA 0.784 5.244 4.460 -0.000 0.000 0.371 218 C C 0.722 175.757 174.990 0.075 0.000 1.308 218 C CA -0.177 58.884 59.018 0.071 0.000 2.428 218 C CB -0.146 27.657 27.740 0.105 0.000 2.529 218 C HN 0.778 nan 8.230 nan 0.000 0.657 219 T N -1.395 113.205 114.554 0.078 0.000 2.896 219 T HA 0.702 5.052 4.350 -0.000 0.000 0.297 219 T C -0.827 173.924 174.700 0.086 0.000 1.108 219 T CA -0.471 61.670 62.100 0.068 0.000 1.004 219 T CB 1.266 70.163 68.868 0.047 0.000 1.159 219 T HN 1.937 nan 8.240 nan 0.000 0.499 220 V N 0.508 120.463 119.914 0.068 0.000 2.409 220 V HA 0.609 4.729 4.120 -0.000 0.000 0.290 220 V C -0.577 175.541 176.094 0.040 0.000 1.017 220 V CA -0.952 61.389 62.300 0.070 0.000 0.841 220 V CB 1.229 33.081 31.823 0.050 0.000 1.003 220 V HN 0.928 nan 8.190 nan 0.000 0.426 221 N N 3.680 122.404 118.700 0.039 0.000 3.025 221 N HA 0.275 5.015 4.740 -0.000 0.000 0.315 221 N C 0.031 175.552 175.510 0.019 0.000 1.511 221 N CA -0.130 52.936 53.050 0.026 0.000 1.097 221 N CB 1.096 39.598 38.487 0.025 0.000 1.395 221 N HN 0.917 nan 8.380 nan 0.000 0.511 222 c N -0.393 118.213 118.600 0.010 0.000 2.358 222 c HA 0.549 5.119 4.570 -0.000 0.000 0.342 222 c C 0.887 174.967 174.090 -0.017 0.000 1.234 222 c CA -1.492 54.834 56.329 -0.005 0.000 1.969 222 c CB 0.545 43.048 42.510 -0.011 0.000 2.346 222 c HN 0.346 nan 8.230 nan 0.000 0.525 223 R N 1.185 121.673 120.500 -0.021 0.000 2.640 223 R HA 0.383 4.723 4.340 -0.000 0.000 0.270 223 R C -0.184 176.090 176.300 -0.043 0.000 1.024 223 R CA -0.212 55.876 56.100 -0.021 0.000 1.085 223 R CB 0.257 30.544 30.300 -0.023 0.000 0.963 223 R HN 0.712 nan 8.270 nan 0.000 0.426 224 V N 4.611 124.518 119.914 -0.011 0.000 2.407 224 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 224 V C -2.018 174.064 176.094 -0.020 0.000 1.037 224 V CA -2.333 59.961 62.300 -0.011 0.000 0.900 224 V CB 1.225 33.131 31.823 0.138 0.000 0.983 224 V HN 0.639 nan 8.190 nan 0.000 0.459 225 P HA 0.118 nan 4.420 nan 0.000 0.263 225 P C 0.882 178.206 177.300 0.040 0.000 1.195 225 P CA -0.069 62.989 63.100 -0.070 0.000 0.762 225 P CB 1.021 32.582 31.700 -0.232 0.000 0.799 226 V N 3.757 123.693 119.914 0.037 0.000 2.233 226 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 226 V C 1.509 177.644 176.094 0.069 0.000 1.050 226 V CA 1.328 63.656 62.300 0.047 0.000 1.010 226 V CB -0.435 31.402 31.823 0.024 0.000 0.637 226 V HN 0.458 nan 8.190 nan 0.000 0.444 227 V N 0.451 120.411 119.914 0.077 0.000 2.814 227 V HA 0.228 4.348 4.120 -0.000 0.000 0.307 227 V C 0.316 176.474 176.094 0.108 0.000 1.089 227 V CA 1.384 63.729 62.300 0.074 0.000 1.212 227 V CB 1.118 32.982 31.823 0.069 0.000 0.912 227 V HN 0.585 nan 8.190 nan 0.000 0.497 228 S N 3.119 118.847 115.700 0.047 0.000 2.790 228 S HA 0.962 5.432 4.470 -0.000 0.000 0.292 228 S C -0.173 174.416 174.600 -0.018 0.000 1.197 228 S CA 0.123 58.346 58.200 0.038 0.000 0.851 228 S CB 1.535 64.770 63.200 0.059 0.000 1.217 228 S HN 1.456 nan 8.310 nan 0.000 0.526 229 G N 0.515 109.298 108.800 -0.029 0.000 2.795 229 G HA2 0.366 4.326 3.960 -0.000 0.000 0.127 229 G HA3 0.366 4.326 3.960 -0.000 0.000 0.127 229 G C -0.207 174.678 174.900 -0.025 0.000 1.203 229 G CA 0.282 45.362 45.100 -0.033 0.000 1.145 229 G HN 1.105 nan 8.290 nan 0.000 0.580 230 M N -1.088 118.508 119.600 -0.006 0.000 2.241 230 M HA 0.570 5.050 4.480 -0.000 0.000 0.374 230 M C -0.116 176.223 176.300 0.064 0.000 0.922 230 M CA -0.095 55.214 55.300 0.015 0.000 1.031 230 M CB 1.020 33.651 32.600 0.052 0.000 1.864 230 M HN 0.627 nan 8.290 nan 0.000 0.636 231 H N -1.869 117.148 119.070 -0.088 0.000 3.005 231 H HA 0.271 4.827 4.556 -0.000 0.000 0.311 231 H C -0.314 174.939 175.328 -0.125 0.000 1.366 231 H CA -0.829 55.168 56.048 -0.086 0.000 1.210 231 H CB 1.142 30.875 29.762 -0.048 0.000 1.894 231 H HN 0.187 nan 8.280 nan 0.000 0.520 232 c N 1.374 120.092 118.600 0.197 0.000 2.403 232 c HA -0.125 4.445 4.570 -0.000 0.000 0.279 232 c C 2.500 176.613 174.090 0.038 0.000 1.269 232 c CA 1.663 58.024 56.329 0.053 0.000 1.774 232 c CB -0.830 41.694 42.510 0.023 0.000 1.993 232 c HN 0.817 nan 8.230 nan 0.000 0.496 233 E N 0.726 120.977 120.200 0.084 0.000 2.072 233 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 233 E C 1.634 178.162 176.600 -0.121 0.000 0.985 233 E CA 1.371 57.658 56.400 -0.188 0.000 0.801 233 E CB -0.252 29.164 29.700 -0.473 0.000 0.750 233 E HN 0.531 nan 8.360 nan 0.000 0.452 234 D N 0.362 120.697 120.400 -0.110 0.000 2.149 234 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 234 D C 1.962 178.220 176.300 -0.070 0.000 0.990 234 D CA 0.963 54.914 54.000 -0.082 0.000 0.839 234 D CB -0.104 40.665 40.800 -0.053 0.000 0.948 234 D HN 0.251 nan 8.370 nan 0.000 0.460 235 I N -0.658 119.854 120.570 -0.097 0.000 2.202 235 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 235 I C 2.038 178.078 176.117 -0.128 0.000 1.091 235 I CA 0.858 62.061 61.300 -0.162 0.000 1.368 235 I CB -0.376 37.410 38.000 -0.356 0.000 1.058 235 I HN 0.090 nan 8.210 nan 0.000 0.410 236 Y N 1.757 121.925 120.300 -0.220 0.000 2.151 236 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 236 Y C 2.763 178.582 175.900 -0.135 0.000 1.166 236 Y CA 1.725 59.720 58.100 -0.175 0.000 1.163 236 Y CB -0.187 38.169 38.460 -0.174 0.000 0.974 236 Y HN -0.025 nan 8.280 nan 0.000 0.511 237 R N 0.037 120.587 120.500 0.083 0.000 2.105 237 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 237 R C 1.551 177.817 176.300 -0.056 0.000 1.135 237 R CA 1.852 57.961 56.100 0.015 0.000 0.967 237 R CB -0.405 29.882 30.300 -0.022 0.000 0.861 237 R HN 0.542 nan 8.270 nan 0.000 0.442 238 N N -1.364 117.292 118.700 -0.074 0.000 2.398 238 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 238 N C 0.537 175.988 175.510 -0.098 0.000 1.122 238 N CA 0.354 53.358 53.050 -0.076 0.000 0.866 238 N CB 1.036 39.486 38.487 -0.062 0.000 0.970 238 N HN 0.355 nan 8.380 nan 0.000 0.462 239 G N -0.067 108.640 108.800 -0.155 0.000 2.205 239 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.180 239 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.180 239 G C 0.324 175.117 174.900 -0.179 0.000 1.004 239 G CA -0.377 44.620 45.100 -0.172 0.000 0.670 239 G HN 0.354 nan 8.290 nan 0.000 0.496 240 G N 0.421 109.103 108.800 -0.196 0.000 2.508 240 G HA2 0.489 4.449 3.960 -0.000 0.000 0.301 240 G HA3 0.489 4.449 3.960 -0.000 0.000 0.301 240 G C 0.758 175.527 174.900 -0.217 0.000 0.965 240 G CA -0.342 44.662 45.100 -0.161 0.000 1.339 240 G HN 0.181 nan 8.290 nan 0.000 0.455 241 R N 1.063 121.464 120.500 -0.164 0.000 2.397 241 R HA 0.117 4.457 4.340 -0.000 0.000 0.241 241 R C 1.210 177.504 176.300 -0.011 0.000 0.914 241 R CA 0.084 56.066 56.100 -0.196 0.000 1.071 241 R CB -0.101 30.040 30.300 -0.265 0.000 1.116 241 R HN 0.619 nan 8.270 nan 0.000 0.524 242 T N -2.176 112.414 114.554 0.060 0.000 2.925 242 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 242 T C 0.167 174.940 174.700 0.121 0.000 1.021 242 T CA -0.549 61.601 62.100 0.082 0.000 1.042 242 T CB 2.270 71.170 68.868 0.054 0.000 1.037 242 T HN -0.173 nan 8.240 nan 0.000 0.481 243 S N 2.447 118.194 115.700 0.078 0.000 2.465 243 S HA 0.506 4.976 4.470 -0.000 0.000 0.279 243 S C 0.022 174.526 174.600 -0.160 0.000 1.201 243 S CA -0.690 57.510 58.200 -0.001 0.000 1.053 243 S CB -0.097 63.184 63.200 0.135 0.000 0.953 243 S HN 0.890 nan 8.310 nan 0.000 0.488 244 E N 1.532 121.400 120.200 -0.554 0.000 2.094 244 E HA 0.599 4.949 4.350 -0.000 0.000 0.237 244 E C -1.464 174.649 176.600 -0.810 0.000 1.460 244 E CA -1.316 54.690 56.400 -0.657 0.000 0.965 244 E CB 0.455 29.935 29.700 -0.368 0.000 1.641 244 E HN 0.486 nan 8.360 nan 0.000 0.532 245 A N 0.242 122.775 122.820 -0.479 0.000 2.301 245 A HA 0.710 5.030 4.320 -0.000 0.000 0.312 245 A C -1.564 175.725 177.584 -0.492 0.000 1.182 245 A CA -0.215 51.631 52.037 -0.318 0.000 0.826 245 A CB 0.005 18.891 19.000 -0.190 0.000 1.134 245 A HN 0.460 nan 8.150 nan 0.000 0.501 246 Y N -0.671 119.450 120.300 -0.299 0.000 2.644 246 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 246 Y C -0.847 174.852 175.900 -0.335 0.000 1.119 246 Y CA -0.786 57.151 58.100 -0.272 0.000 1.060 246 Y CB 1.426 39.783 38.460 -0.172 0.000 1.294 246 Y HN 0.632 nan 8.280 nan 0.000 0.472 247 Y N 2.583 122.915 120.300 0.054 0.000 2.323 247 Y HA 0.629 5.179 4.550 -0.000 0.000 0.331 247 Y C 0.258 176.082 175.900 -0.127 0.000 1.092 247 Y CA -0.776 57.285 58.100 -0.066 0.000 1.150 247 Y CB 1.232 39.659 38.460 -0.054 0.000 1.200 247 Y HN 0.404 nan 8.280 nan 0.000 0.472 248 I N -0.004 120.491 120.570 -0.125 0.000 3.002 248 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 248 I C -1.233 174.691 176.117 -0.321 0.000 1.087 248 I CA -1.121 60.039 61.300 -0.234 0.000 1.017 248 I CB 2.551 40.350 38.000 -0.336 0.000 1.226 248 I HN 0.518 nan 8.210 nan 0.000 0.443 249 Q N 3.208 122.894 119.800 -0.190 0.000 3.412 249 Q HA 0.341 4.681 4.340 -0.000 0.000 0.219 249 Q C -2.260 173.725 176.000 -0.025 0.000 0.913 249 Q CA -1.596 54.139 55.803 -0.112 0.000 0.722 249 Q CB 2.019 30.726 28.738 -0.052 0.000 1.385 249 Q HN 0.557 nan 8.270 nan 0.000 0.461 250 P HA -0.078 nan 4.420 nan 0.000 0.220 250 P C -0.493 176.881 177.300 0.122 0.000 1.148 250 P CA 0.922 64.074 63.100 0.087 0.000 0.803 250 P CB 0.517 32.291 31.700 0.123 0.000 0.782 251 D N -0.985 119.493 120.400 0.131 0.000 2.498 251 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 251 D C 1.172 177.593 176.300 0.201 0.000 1.070 251 D CA -0.626 53.510 54.000 0.226 0.000 0.842 251 D CB 1.449 42.448 40.800 0.332 0.000 1.361 251 D HN -0.303 nan 8.370 nan 0.000 0.484 252 L N 1.653 123.024 121.223 0.247 0.000 2.275 252 L HA -0.036 4.303 4.340 -0.000 0.000 0.215 252 L C 1.297 178.309 176.870 0.237 0.000 1.119 252 L CA 1.201 56.149 54.840 0.181 0.000 0.790 252 L CB -0.989 41.150 42.059 0.134 0.000 0.919 252 L HN 0.558 nan 8.230 nan 0.000 0.443 253 F N -1.008 118.957 119.950 0.025 0.000 2.819 253 F HA 0.558 5.085 4.527 -0.000 0.000 0.294 253 F C -0.048 175.773 175.800 0.035 0.000 1.166 253 F CA -1.392 56.624 58.000 0.026 0.000 1.374 253 F CB -0.565 38.450 39.000 0.024 0.000 0.956 253 F HN -0.155 nan 8.300 nan 0.000 0.509 254 S N 0.763 116.332 115.700 -0.219 0.000 2.649 254 S HA 0.197 4.667 4.470 -0.000 0.000 0.274 254 S C -0.810 173.743 174.600 -0.078 0.000 1.176 254 S CA -0.922 57.115 58.200 -0.271 0.000 0.988 254 S CB 1.437 64.403 63.200 -0.390 0.000 1.071 254 S HN 0.202 nan 8.310 nan 0.000 0.478 255 E N 2.379 122.546 120.200 -0.055 0.000 2.534 255 E HA 0.024 4.374 4.350 -0.000 0.000 0.264 255 E C -2.390 174.227 176.600 0.028 0.000 0.981 255 E CA -0.892 55.493 56.400 -0.025 0.000 0.948 255 E CB -0.461 29.222 29.700 -0.028 0.000 0.934 255 E HN 0.246 nan 8.360 nan 0.000 0.459 256 P HA 0.020 nan 4.420 nan 0.000 0.269 256 P C -0.954 176.407 177.300 0.100 0.000 1.209 256 P CA 0.359 63.433 63.100 -0.043 0.000 0.776 256 P CB 0.117 31.729 31.700 -0.147 0.000 0.876 257 Y N -0.732 119.654 120.300 0.143 0.000 2.477 257 Y HA 0.575 5.125 4.550 -0.000 0.000 0.347 257 Y C 0.023 176.062 175.900 0.232 0.000 0.981 257 Y CA -1.783 56.437 58.100 0.200 0.000 1.033 257 Y CB 1.199 39.680 38.460 0.035 0.000 1.245 257 Y HN 0.146 nan 8.280 nan 0.000 0.455 258 K N 1.918 122.469 120.400 0.252 0.000 2.319 258 K HA 0.565 4.885 4.320 -0.000 0.000 0.265 258 K C -1.284 175.269 176.600 -0.078 0.000 1.000 258 K CA -0.274 55.876 56.287 -0.227 0.000 0.943 258 K CB 0.893 33.167 32.500 -0.376 0.000 0.950 258 K HN 0.799 nan 8.250 nan 0.000 0.485 259 V N 3.720 123.554 119.914 -0.134 0.000 3.234 259 V HA 0.334 4.454 4.120 -0.000 0.000 0.280 259 V C -2.025 174.095 176.094 0.044 0.000 1.580 259 V CA -0.961 61.312 62.300 -0.044 0.000 1.032 259 V CB 1.534 33.376 31.823 0.032 0.000 1.203 259 V HN 0.737 nan 8.190 nan 0.000 0.459 260 F N 4.596 124.579 119.950 0.056 0.000 2.405 260 F HA 0.674 5.200 4.527 -0.000 0.000 0.355 260 F C 0.181 176.069 175.800 0.147 0.000 1.121 260 F CA -0.224 57.851 58.000 0.125 0.000 1.112 260 F CB 0.684 39.798 39.000 0.191 0.000 1.126 260 F HN 0.615 nan 8.300 nan 0.000 0.481 261 c N 5.179 123.621 118.600 -0.263 0.000 2.319 261 c HA 0.290 4.860 4.570 -0.000 0.000 0.335 261 c C -0.279 173.760 174.090 -0.085 0.000 1.274 261 c CA -0.776 55.497 56.329 -0.093 0.000 1.806 261 c CB 0.582 42.996 42.510 -0.161 0.000 2.329 261 c HN 0.654 nan 8.230 nan 0.000 0.524 262 D N 3.968 124.463 120.400 0.159 0.000 2.412 262 D HA 0.298 4.938 4.640 -0.000 0.000 0.224 262 D C 0.084 176.521 176.300 0.227 0.000 1.093 262 D CA -0.229 53.913 54.000 0.237 0.000 0.850 262 D CB 0.737 41.713 40.800 0.293 0.000 1.046 262 D HN 0.422 nan 8.370 nan 0.000 0.507 263 M N 2.875 122.581 119.600 0.176 0.000 2.866 263 M HA 0.237 4.717 4.480 -0.000 0.000 0.319 263 M C 0.159 176.589 176.300 0.217 0.000 1.244 263 M CA 0.011 55.443 55.300 0.220 0.000 0.974 263 M CB 0.226 32.969 32.600 0.238 0.000 1.291 263 M HN 0.391 nan 8.290 nan 0.000 0.513 264 E N -0.570 119.740 120.200 0.183 0.000 2.614 264 E HA 0.111 4.461 4.350 -0.000 0.000 0.201 264 E C 0.349 177.005 176.600 0.092 0.000 0.889 264 E CA -0.029 56.448 56.400 0.129 0.000 1.564 264 E CB 0.791 30.552 29.700 0.103 0.000 1.623 264 E HN 0.255 nan 8.360 nan 0.000 0.898 265 S N 0.604 116.379 115.700 0.125 0.000 2.580 265 S HA 0.031 4.501 4.470 -0.000 0.000 0.274 265 S C 0.061 174.775 174.600 0.189 0.000 1.329 265 S CA -0.410 57.827 58.200 0.062 0.000 1.036 265 S CB 0.130 63.342 63.200 0.020 0.000 0.919 265 S HN 0.264 nan 8.310 nan 0.000 0.515 266 H N 2.635 121.696 119.070 -0.015 0.000 1.779 266 H HA -0.244 4.312 4.556 -0.000 0.000 0.310 266 H C 1.585 177.065 175.328 0.253 0.000 0.785 266 H CA 1.125 57.204 56.048 0.052 0.000 1.035 266 H CB -1.442 28.285 29.762 -0.058 0.000 1.505 266 H HN 1.200 nan 8.280 nan 0.000 0.260 267 G N 0.736 109.605 108.800 0.115 0.000 2.609 267 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.235 267 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.235 267 G C 0.880 175.647 174.900 -0.221 0.000 1.177 267 G CA 1.106 46.179 45.100 -0.044 0.000 0.707 267 G HN 1.827 nan 8.290 nan 0.000 0.513 268 G N -1.679 107.059 108.800 -0.104 0.000 2.549 268 G HA2 0.496 4.456 3.960 -0.000 0.000 0.404 268 G HA3 0.496 4.456 3.960 -0.000 0.000 0.404 268 G C 1.295 175.779 174.900 -0.692 0.000 1.292 268 G CA 1.314 46.256 45.100 -0.264 0.000 0.935 268 G HN 2.586 nan 8.290 nan 0.000 0.512 269 G N -1.914 106.597 108.800 -0.481 0.000 2.160 269 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.251 269 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.251 269 G C 0.367 175.074 174.900 -0.321 0.000 1.008 269 G CA 1.113 45.965 45.100 -0.414 0.000 0.724 269 G HN 1.504 nan 8.290 nan 0.000 0.514 270 W N 0.507 121.791 121.300 -0.027 0.000 2.331 270 W HA 0.563 5.223 4.660 -0.000 0.000 0.306 270 W C 0.564 177.081 176.519 -0.003 0.000 1.162 270 W CA -0.582 56.765 57.345 0.004 0.000 1.232 270 W CB 1.124 30.571 29.460 -0.022 0.000 1.235 270 W HN 0.036 nan 8.180 nan 0.000 0.479 271 T N 3.512 118.183 114.554 0.194 0.000 2.728 271 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 271 T C 0.029 174.770 174.700 0.068 0.000 0.940 271 T CA -0.614 61.495 62.100 0.015 0.000 1.013 271 T CB 0.458 69.148 68.868 -0.297 0.000 0.912 271 T HN 0.064 nan 8.240 nan 0.000 0.484 272 V N 5.082 125.079 119.914 0.139 0.000 2.479 272 V HA 0.051 4.170 4.120 -0.000 0.000 0.281 272 V C 1.253 177.369 176.094 0.037 0.000 1.031 272 V CA 0.132 62.485 62.300 0.088 0.000 1.038 272 V CB 1.050 32.983 31.823 0.182 0.000 0.981 272 V HN 0.808 nan 8.190 nan 0.000 0.478 273 V N 3.332 123.162 119.914 -0.141 0.000 3.125 273 V HA 0.141 4.261 4.120 -0.000 0.000 0.249 273 V C 0.543 176.412 176.094 -0.374 0.000 1.113 273 V CA 1.007 63.154 62.300 -0.254 0.000 1.106 273 V CB 0.380 31.987 31.823 -0.361 0.000 0.768 273 V HN 0.915 nan 8.190 nan 0.000 0.468 274 Q N 0.519 120.128 119.800 -0.318 0.000 2.435 274 Q HA 0.388 4.727 4.340 -0.000 0.000 0.282 274 Q C -2.066 173.768 176.000 -0.275 0.000 1.020 274 Q CA -0.415 55.278 55.803 -0.184 0.000 0.820 274 Q CB 2.653 31.560 28.738 0.281 0.000 1.436 274 Q HN 0.385 nan 8.270 nan 0.000 0.395 275 N N 1.298 119.845 118.700 -0.256 0.000 2.521 275 N HA 0.389 5.129 4.740 -0.000 0.000 0.269 275 N C -1.991 173.440 175.510 -0.132 0.000 1.079 275 N CA -0.338 52.567 53.050 -0.242 0.000 0.980 275 N CB 1.233 39.476 38.487 -0.406 0.000 1.667 275 N HN 0.466 nan 8.380 nan 0.000 0.498 276 R N 2.587 123.007 120.500 -0.133 0.000 2.599 276 R HA 0.651 4.991 4.340 -0.000 0.000 0.295 276 R C -0.406 175.809 176.300 -0.143 0.000 0.963 276 R CA -0.669 55.336 56.100 -0.158 0.000 0.883 276 R CB 1.286 31.513 30.300 -0.122 0.000 1.171 276 R HN 0.437 nan 8.270 nan 0.000 0.450 277 V N 0.646 120.423 119.914 -0.229 0.000 3.071 277 V HA 0.045 4.165 4.120 -0.000 0.000 0.244 277 V C -0.679 175.245 176.094 -0.285 0.000 1.644 277 V CA 0.972 63.152 62.300 -0.201 0.000 1.090 277 V CB 0.755 32.490 31.823 -0.147 0.000 0.981 277 V HN 0.821 nan 8.190 nan 0.000 0.422 278 D N -0.472 119.679 120.400 -0.415 0.000 2.563 278 D HA 0.277 4.916 4.640 -0.000 0.000 0.256 278 D C 1.271 177.315 176.300 -0.427 0.000 1.400 278 D CA 0.570 54.395 54.000 -0.292 0.000 0.800 278 D CB 0.024 40.812 40.800 -0.020 0.000 1.145 278 D HN 0.996 nan 8.370 nan 0.000 0.501 279 G N 1.282 109.444 108.800 -1.065 0.000 2.283 279 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 279 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 279 G C 0.984 175.853 174.900 -0.050 0.000 1.029 279 G CA 0.919 45.661 45.100 -0.597 0.000 0.840 279 G HN 0.736 nan 8.290 nan 0.000 0.505 280 S N -2.025 113.677 115.700 0.004 0.000 2.562 280 S HA 0.522 4.991 4.470 -0.000 0.000 0.221 280 S C 0.945 175.662 174.600 0.195 0.000 0.975 280 S CA 0.851 59.130 58.200 0.132 0.000 0.918 280 S CB 0.621 63.937 63.200 0.194 0.000 0.772 280 S HN 0.620 nan 8.310 nan 0.000 0.531 281 S N 1.592 117.442 115.700 0.250 0.000 2.632 281 S HA 0.585 5.055 4.470 -0.000 0.000 0.289 281 S C -1.000 173.847 174.600 0.412 0.000 1.115 281 S CA -0.860 57.530 58.200 0.316 0.000 0.889 281 S CB 1.586 64.999 63.200 0.354 0.000 1.116 281 S HN 0.504 nan 8.310 nan 0.000 0.486 282 N N 0.329 119.203 118.700 0.290 0.000 2.419 282 N HA 0.407 5.146 4.740 -0.000 0.000 0.277 282 N C -0.807 174.829 175.510 0.209 0.000 1.006 282 N CA -0.382 52.829 53.050 0.269 0.000 0.923 282 N CB 0.271 38.812 38.487 0.091 0.000 1.140 282 N HN 0.398 nan 8.380 nan 0.000 0.488 283 F N 1.446 121.443 119.950 0.080 0.000 2.695 283 F HA 0.399 4.925 4.527 -0.000 0.000 0.303 283 F C 1.358 177.177 175.800 0.031 0.000 1.091 283 F CA -0.469 57.582 58.000 0.086 0.000 1.300 283 F CB -0.047 39.129 39.000 0.292 0.000 1.071 283 F HN 0.612 nan 8.300 nan 0.000 0.578 284 A N 1.635 124.564 122.820 0.181 0.000 3.074 284 A HA 0.334 4.653 4.320 -0.000 0.000 0.251 284 A C 0.562 178.323 177.584 0.295 0.000 1.695 284 A CA -0.338 51.851 52.037 0.254 0.000 1.343 284 A CB -0.771 18.337 19.000 0.180 0.000 1.078 284 A HN -0.050 nan 8.150 nan 0.000 0.644 285 R N 0.730 121.267 120.500 0.061 0.000 2.700 285 R HA 0.493 4.833 4.340 -0.000 0.000 0.253 285 R C -0.662 175.532 176.300 -0.177 0.000 1.091 285 R CA -0.814 55.224 56.100 -0.104 0.000 1.104 285 R CB 0.142 29.935 30.300 -0.845 0.000 1.202 285 R HN 0.565 nan 8.270 nan 0.000 0.532 286 D N -1.304 118.896 120.400 -0.332 0.000 2.388 286 D HA -0.001 4.639 4.640 -0.000 0.000 0.254 286 D C 0.876 177.176 176.300 -0.000 0.000 1.111 286 D CA -0.748 52.951 54.000 -0.502 0.000 0.993 286 D CB 0.555 41.142 40.800 -0.355 0.000 1.118 286 D HN 0.522 nan 8.370 nan 0.000 0.502 287 W N 1.010 122.253 121.300 -0.095 0.000 2.292 287 W HA -0.290 4.370 4.660 -0.000 0.000 0.304 287 W C 0.790 177.384 176.519 0.126 0.000 1.228 287 W CA 1.992 59.385 57.345 0.079 0.000 1.241 287 W CB -0.255 29.236 29.460 0.052 0.000 1.142 287 W HN 0.556 nan 8.180 nan 0.000 0.520 288 N N -1.325 117.517 118.700 0.237 0.000 2.290 288 N HA -0.119 4.621 4.740 -0.000 0.000 0.179 288 N C 1.624 177.181 175.510 0.078 0.000 1.016 288 N CA 1.743 54.889 53.050 0.159 0.000 0.871 288 N CB -0.304 38.278 38.487 0.158 0.000 0.987 288 N HN -0.074 nan 8.380 nan 0.000 0.431 289 T N 0.098 114.674 114.554 0.036 0.000 2.777 289 T HA -0.124 4.225 4.350 -0.000 0.000 0.266 289 T C 1.445 176.203 174.700 0.096 0.000 1.040 289 T CA 1.068 63.160 62.100 -0.013 0.000 1.141 289 T CB -0.387 68.344 68.868 -0.228 0.000 0.868 289 T HN 0.250 nan 8.240 nan 0.000 0.444 290 Y N 1.402 121.723 120.300 0.036 0.000 2.293 290 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 290 Y C 2.493 178.397 175.900 0.007 0.000 1.137 290 Y CA 0.867 58.996 58.100 0.047 0.000 1.202 290 Y CB -0.093 38.251 38.460 -0.193 0.000 0.990 290 Y HN 0.088 nan 8.280 nan 0.000 0.537 291 K N -0.163 120.243 120.400 0.010 0.000 2.062 291 K HA -0.079 4.240 4.320 -0.000 0.000 0.205 291 K C 2.060 178.664 176.600 0.006 0.000 1.051 291 K CA 1.112 57.362 56.287 -0.063 0.000 0.941 291 K CB -0.170 32.307 32.500 -0.039 0.000 0.719 291 K HN 0.211 nan 8.250 nan 0.000 0.440 292 A N 0.875 123.722 122.820 0.046 0.000 2.123 292 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 292 A C -0.122 177.463 177.584 0.002 0.000 1.152 292 A CA 0.566 52.614 52.037 0.019 0.000 0.728 292 A CB -0.027 18.993 19.000 0.033 0.000 0.814 292 A HN 0.562 nan 8.150 nan 0.000 0.464 293 E N -1.710 118.537 120.200 0.079 0.000 7.576 293 E HA -0.107 4.242 4.350 -0.000 0.000 0.451 293 E C -1.367 175.284 176.600 0.083 0.000 0.533 293 E CA 0.575 56.993 56.400 0.029 0.000 1.249 293 E CB -1.269 28.363 29.700 -0.114 0.000 0.953 293 E HN 0.878 nan 8.360 nan 0.000 0.262 294 F N 1.588 121.511 119.950 -0.045 0.000 2.608 294 F HA 0.837 5.364 4.527 -0.000 0.000 0.309 294 F C 0.217 175.955 175.800 -0.104 0.000 1.103 294 F CA 0.380 58.307 58.000 -0.122 0.000 0.954 294 F CB 1.746 40.605 39.000 -0.236 0.000 1.267 294 F HN 0.947 nan 8.300 nan 0.000 0.444 295 G N 2.124 110.968 108.800 0.073 0.000 2.343 295 G HA2 0.061 4.021 3.960 -0.000 0.000 0.562 295 G HA3 0.061 4.021 3.960 -0.000 0.000 0.562 295 G C -2.272 172.611 174.900 -0.030 0.000 1.269 295 G CA -1.196 43.928 45.100 0.041 0.000 1.011 295 G HN 0.913 nan 8.290 nan 0.000 0.498 296 N N 0.079 118.759 118.700 -0.034 0.000 2.424 296 N HA 0.436 5.176 4.740 -0.000 0.000 0.271 296 N C 1.151 176.511 175.510 -0.250 0.000 0.985 296 N CA -0.643 52.282 53.050 -0.210 0.000 0.921 296 N CB 1.981 40.236 38.487 -0.386 0.000 1.149 296 N HN 0.353 nan 8.380 nan 0.000 0.492 297 I N 1.735 122.053 120.570 -0.419 0.000 2.179 297 I HA -0.146 4.023 4.170 -0.000 0.000 0.242 297 I C 1.095 177.111 176.117 -0.168 0.000 1.088 297 I CA 1.340 62.343 61.300 -0.495 0.000 1.357 297 I CB -0.004 37.716 38.000 -0.467 0.000 1.051 297 I HN 0.663 nan 8.210 nan 0.000 0.409 298 A N -2.180 120.471 122.820 -0.282 0.000 2.568 298 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 298 A C -1.608 175.713 177.584 -0.439 0.000 1.159 298 A CA -0.466 51.425 52.037 -0.243 0.000 0.679 298 A CB 0.656 19.709 19.000 0.087 0.000 1.285 298 A HN -0.076 nan 8.150 nan 0.000 0.428 299 F N -0.182 119.791 119.950 0.039 0.000 2.576 299 F HA 0.596 5.122 4.527 -0.000 0.000 0.313 299 F C 1.013 176.828 175.800 0.024 0.000 1.078 299 F CA -0.449 57.566 58.000 0.023 0.000 0.921 299 F CB 2.075 41.084 39.000 0.016 0.000 1.232 299 F HN 0.814 nan 8.300 nan 0.000 0.459 300 G N 1.638 110.586 108.800 0.247 0.000 2.313 300 G HA2 0.073 4.033 3.960 -0.000 0.000 0.250 300 G HA3 0.073 4.033 3.960 -0.000 0.000 0.250 300 G C 0.640 175.604 174.900 0.107 0.000 1.281 300 G CA -0.449 44.728 45.100 0.129 0.000 0.917 300 G HN 0.755 nan 8.290 nan 0.000 0.501 301 N N 1.771 120.518 118.700 0.079 0.000 2.383 301 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 301 N C 1.479 177.012 175.510 0.038 0.000 1.141 301 N CA 0.828 53.914 53.050 0.061 0.000 0.851 301 N CB 0.358 38.879 38.487 0.057 0.000 0.976 301 N HN 1.023 nan 8.380 nan 0.000 0.465 302 G N 0.896 109.716 108.800 0.035 0.000 2.345 302 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 302 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 302 G C 0.749 175.660 174.900 0.018 0.000 1.058 302 G CA 0.095 45.209 45.100 0.023 0.000 0.632 302 G HN 0.334 nan 8.290 nan 0.000 0.508 303 K N 0.989 121.399 120.400 0.017 0.000 2.504 303 K HA 0.392 4.712 4.320 -0.000 0.000 0.199 303 K C 1.397 178.001 176.600 0.006 0.000 1.028 303 K CA 0.808 57.101 56.287 0.010 0.000 1.164 303 K CB 0.165 32.669 32.500 0.007 0.000 0.877 303 K HN 1.018 nan 8.250 nan 0.000 0.508 304 S N 0.640 116.347 115.700 0.012 0.000 3.382 304 S HA -0.167 4.303 4.470 -0.000 0.000 0.293 304 S C 0.149 174.746 174.600 -0.005 0.000 1.262 304 S CA 0.552 58.756 58.200 0.008 0.000 0.969 304 S CB -1.834 61.369 63.200 0.004 0.000 1.136 304 S HN 0.486 nan 8.310 nan 0.000 0.635 305 I N -0.696 119.871 120.570 -0.006 0.000 2.339 305 I HA 0.517 4.686 4.170 -0.000 0.000 0.290 305 I C 0.501 176.614 176.117 -0.008 0.000 0.994 305 I CA -1.022 60.260 61.300 -0.029 0.000 1.191 305 I CB 1.349 39.329 38.000 -0.034 0.000 1.343 305 I HN 0.113 nan 8.210 nan 0.000 0.458 306 c N 6.122 124.703 118.600 -0.031 0.000 2.262 306 c HA 0.170 4.740 4.570 -0.000 0.000 0.413 306 c C 1.385 175.521 174.090 0.077 0.000 1.019 306 c CA -0.395 55.946 56.329 0.020 0.000 1.320 306 c CB -2.045 40.456 42.510 -0.015 0.000 1.657 306 c HN 0.888 nan 8.230 nan 0.000 0.510 307 N N 0.751 119.531 118.700 0.133 0.000 2.205 307 N HA 0.162 4.902 4.740 -0.000 0.000 0.201 307 N C -0.209 175.505 175.510 0.339 0.000 1.128 307 N CA 0.002 53.200 53.050 0.246 0.000 0.867 307 N CB -0.055 38.511 38.487 0.131 0.000 0.996 307 N HN 0.545 nan 8.380 nan 0.000 0.503 308 I N 2.681 123.391 120.570 0.234 0.000 2.291 308 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 308 I C -2.158 173.984 176.117 0.042 0.000 1.064 308 I CA -2.305 59.090 61.300 0.158 0.000 1.269 308 I CB 1.144 39.271 38.000 0.212 0.000 1.418 308 I HN -0.118 nan 8.210 nan 0.000 0.485 309 P HA 0.108 nan 4.420 nan 0.000 0.271 309 P C -0.069 177.110 177.300 -0.202 0.000 1.216 309 P CA 0.055 62.775 63.100 -0.633 0.000 0.771 309 P CB 1.215 32.222 31.700 -1.155 0.000 0.864 310 G N 2.310 110.991 108.800 -0.198 0.000 2.552 310 G HA2 0.355 4.315 3.960 -0.000 0.000 0.324 310 G HA3 0.355 4.315 3.960 -0.000 0.000 0.324 310 G C -0.667 174.249 174.900 0.027 0.000 1.217 310 G CA -0.664 44.366 45.100 -0.117 0.000 0.989 310 G HN 0.440 nan 8.290 nan 0.000 0.490 311 E N -0.493 119.774 120.200 0.111 0.000 2.331 311 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 311 E C -1.038 175.706 176.600 0.241 0.000 1.036 311 E CA -0.011 56.486 56.400 0.162 0.000 0.864 311 E CB 1.484 31.351 29.700 0.278 0.000 1.035 311 E HN 0.594 nan 8.360 nan 0.000 0.408 312 Y N -1.079 119.280 120.300 0.100 0.000 2.891 312 Y HA 0.406 4.956 4.550 -0.000 0.000 0.361 312 Y C -2.165 173.612 175.900 -0.204 0.000 1.255 312 Y CA -1.410 56.561 58.100 -0.215 0.000 1.103 312 Y CB 1.115 39.448 38.460 -0.212 0.000 1.454 312 Y HN 0.615 nan 8.280 nan 0.000 0.449 313 W N 4.452 125.458 121.300 -0.489 0.000 2.740 313 W HA 0.516 5.176 4.660 -0.000 0.000 0.316 313 W C -2.012 174.366 176.519 -0.236 0.000 1.020 313 W CA -1.046 56.053 57.345 -0.410 0.000 1.278 313 W CB 1.533 30.578 29.460 -0.692 0.000 1.224 313 W HN 0.898 nan 8.180 nan 0.000 0.393 314 L N 4.695 125.797 121.223 -0.201 0.000 2.529 314 L HA 0.310 4.649 4.340 -0.000 0.000 0.287 314 L C 1.354 177.946 176.870 -0.463 0.000 1.241 314 L CA 1.402 56.079 54.840 -0.270 0.000 0.857 314 L CB 0.482 42.409 42.059 -0.219 0.000 1.113 314 L HN 0.544 nan 8.230 nan 0.000 0.504 315 G N 2.752 111.395 108.800 -0.263 0.000 2.321 315 G HA2 0.083 4.043 3.960 -0.000 0.000 0.237 315 G HA3 0.083 4.043 3.960 -0.000 0.000 0.237 315 G C 0.797 175.549 174.900 -0.246 0.000 1.282 315 G CA 0.211 45.226 45.100 -0.141 0.000 0.886 315 G HN 0.863 nan 8.290 nan 0.000 0.528 316 T N 1.775 116.258 114.554 -0.118 0.000 2.759 316 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 316 T C 2.406 176.774 174.700 -0.554 0.000 1.042 316 T CA 1.720 63.580 62.100 -0.400 0.000 1.140 316 T CB -0.111 68.281 68.868 -0.794 0.000 0.864 316 T HN 0.570 nan 8.240 nan 0.000 0.455 317 K N 1.116 121.267 120.400 -0.415 0.000 2.009 317 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 317 K C 2.288 178.876 176.600 -0.021 0.000 1.049 317 K CA 1.880 58.098 56.287 -0.115 0.000 0.929 317 K CB -0.818 31.707 32.500 0.042 0.000 0.714 317 K HN 0.290 nan 8.250 nan 0.000 0.440 318 T N 0.375 114.852 114.554 -0.129 0.000 2.635 318 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 318 T C 1.905 176.557 174.700 -0.081 0.000 1.040 318 T CA 1.779 63.785 62.100 -0.157 0.000 1.156 318 T CB -0.637 68.024 68.868 -0.345 0.000 0.863 318 T HN 0.016 nan 8.240 nan 0.000 0.430 319 V N 1.821 121.660 119.914 -0.125 0.000 2.252 319 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 319 V C 2.447 178.576 176.094 0.059 0.000 1.056 319 V CA 2.227 64.501 62.300 -0.043 0.000 1.022 319 V CB -0.926 30.854 31.823 -0.072 0.000 0.641 319 V HN 0.677 nan 8.190 nan 0.000 0.445 320 H N -0.035 119.015 119.070 -0.034 0.000 2.289 320 H HA -0.238 4.318 4.556 -0.000 0.000 0.294 320 H C 2.394 177.778 175.328 0.094 0.000 1.095 320 H CA 2.301 58.385 56.048 0.060 0.000 1.256 320 H CB -0.062 29.774 29.762 0.123 0.000 1.359 320 H HN 0.402 nan 8.280 nan 0.000 0.487 321 Q N 0.798 120.532 119.800 -0.110 0.000 2.096 321 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 321 Q C 2.844 178.796 176.000 -0.080 0.000 0.982 321 Q CA 1.136 56.863 55.803 -0.125 0.000 0.850 321 Q CB -0.625 28.145 28.738 0.055 0.000 0.901 321 Q HN 0.536 nan 8.270 nan 0.000 0.422 322 L N 0.833 122.055 121.223 -0.002 0.000 2.042 322 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 322 L C 2.557 179.458 176.870 0.053 0.000 1.076 322 L CA 1.964 56.836 54.840 0.053 0.000 0.749 322 L CB -0.415 41.691 42.059 0.079 0.000 0.893 322 L HN 0.393 nan 8.230 nan 0.000 0.432 323 T N -3.300 111.280 114.554 0.044 0.000 3.023 323 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 323 T C 1.863 176.557 174.700 -0.010 0.000 1.093 323 T CA 1.076 63.223 62.100 0.078 0.000 1.129 323 T CB -0.151 68.797 68.868 0.134 0.000 0.899 323 T HN 0.284 nan 8.240 nan 0.000 0.491 324 K N 0.411 120.731 120.400 -0.132 0.000 2.228 324 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 324 K C 2.498 179.019 176.600 -0.130 0.000 1.051 324 K CA 0.884 57.084 56.287 -0.145 0.000 0.960 324 K CB -0.122 32.215 32.500 -0.273 0.000 0.743 324 K HN 0.542 nan 8.250 nan 0.000 0.458 325 Q N -0.535 119.157 119.800 -0.179 0.000 2.123 325 Q HA -0.081 4.258 4.340 -0.000 0.000 0.199 325 Q C -0.400 175.196 176.000 -0.673 0.000 0.966 325 Q CA 0.972 56.540 55.803 -0.393 0.000 0.845 325 Q CB 0.379 28.895 28.738 -0.369 0.000 0.907 325 Q HN 0.299 nan 8.270 nan 0.000 0.439 326 H N -0.632 118.461 119.070 0.038 0.000 3.087 326 H HA 0.177 4.733 4.556 -0.000 0.000 0.348 326 H C -1.149 174.214 175.328 0.059 0.000 1.092 326 H CA -0.585 55.485 56.048 0.036 0.000 1.285 326 H CB 1.387 31.165 29.762 0.026 0.000 1.875 326 H HN -0.006 nan 8.280 nan 0.000 0.512 327 T N 4.219 118.876 114.554 0.171 0.000 2.902 327 T HA 0.078 4.428 4.350 -0.000 0.000 0.301 327 T C 0.774 175.576 174.700 0.170 0.000 1.012 327 T CA -0.131 62.058 62.100 0.148 0.000 1.151 327 T CB 0.543 69.478 68.868 0.112 0.000 0.946 327 T HN 0.309 nan 8.240 nan 0.000 0.542 328 Q N 1.834 121.768 119.800 0.224 0.000 2.293 328 Q HA 0.455 4.795 4.340 -0.000 0.000 0.216 328 Q C -0.092 176.064 176.000 0.259 0.000 1.003 328 Q CA -0.767 55.178 55.803 0.236 0.000 0.995 328 Q CB 1.091 30.002 28.738 0.288 0.000 1.172 328 Q HN 0.801 nan 8.270 nan 0.000 0.518 329 Q N -1.168 118.781 119.800 0.248 0.000 2.271 329 Q HA 0.667 5.007 4.340 -0.000 0.000 0.268 329 Q C -1.204 174.992 176.000 0.327 0.000 1.021 329 Q CA -0.613 55.367 55.803 0.296 0.000 0.802 329 Q CB 1.877 30.755 28.738 0.234 0.000 1.282 329 Q HN 0.294 nan 8.270 nan 0.000 0.431 330 V N 3.751 123.837 119.914 0.288 0.000 2.973 330 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 330 V C -1.255 174.928 176.094 0.148 0.000 1.066 330 V CA -0.708 61.640 62.300 0.079 0.000 1.021 330 V CB 1.811 33.540 31.823 -0.157 0.000 1.076 330 V HN 0.805 nan 8.190 nan 0.000 0.462 331 L N 4.234 125.352 121.223 -0.175 0.000 2.562 331 L HA 0.627 4.967 4.340 -0.000 0.000 0.266 331 L C -1.822 174.846 176.870 -0.337 0.000 0.949 331 L CA -0.267 54.377 54.840 -0.326 0.000 0.879 331 L CB 1.587 42.980 42.059 -1.111 0.000 1.278 331 L HN 0.454 nan 8.230 nan 0.000 0.404 332 F N 2.726 122.557 119.950 -0.198 0.000 2.421 332 F HA 0.692 5.219 4.527 -0.000 0.000 0.337 332 F C 0.172 175.788 175.800 -0.307 0.000 1.105 332 F CA -0.109 57.770 58.000 -0.202 0.000 1.049 332 F CB 1.556 40.448 39.000 -0.180 0.000 1.139 332 F HN 0.471 nan 8.300 nan 0.000 0.479 333 D N 3.955 124.275 120.400 -0.133 0.000 2.619 333 D HA 0.647 5.287 4.640 -0.000 0.000 0.241 333 D C -0.566 175.654 176.300 -0.132 0.000 1.087 333 D CA -0.250 53.657 54.000 -0.155 0.000 0.851 333 D CB 2.121 42.829 40.800 -0.153 0.000 1.474 333 D HN 0.520 nan 8.370 nan 0.000 0.478 334 M N -1.193 118.314 119.600 -0.154 0.000 2.534 334 M HA 0.647 5.126 4.480 -0.000 0.000 0.280 334 M C -1.585 174.714 176.300 -0.003 0.000 1.217 334 M CA -0.710 54.560 55.300 -0.051 0.000 0.893 334 M CB 2.344 34.945 32.600 0.002 0.000 1.730 334 M HN 0.010 nan 8.290 nan 0.000 0.483 335 S N 1.315 117.076 115.700 0.102 0.000 2.571 335 S HA 0.529 4.999 4.470 -0.000 0.000 0.284 335 S C -1.297 173.421 174.600 0.197 0.000 1.128 335 S CA -0.752 57.532 58.200 0.140 0.000 0.970 335 S CB 1.818 65.018 63.200 -0.000 0.000 1.039 335 S HN 0.857 nan 8.310 nan 0.000 0.485 336 D N 0.327 120.916 120.400 0.316 0.000 2.411 336 D HA 0.207 4.847 4.640 -0.000 0.000 0.251 336 D C 0.173 176.581 176.300 0.181 0.000 1.201 336 D CA -0.614 53.576 54.000 0.318 0.000 0.996 336 D CB 0.338 41.194 40.800 0.094 0.000 1.101 336 D HN 0.549 nan 8.370 nan 0.000 0.504 337 W N -0.840 120.594 121.300 0.224 0.000 3.077 337 W HA 0.150 4.810 4.660 -0.000 0.000 0.245 337 W C 1.522 178.096 176.519 0.091 0.000 1.316 337 W CA 0.081 57.481 57.345 0.091 0.000 1.537 337 W CB -0.255 29.216 29.460 0.018 0.000 1.131 337 W HN 0.451 nan 8.180 nan 0.000 0.695 338 E N -0.984 119.377 120.200 0.268 0.000 2.075 338 E HA 0.141 4.491 4.350 -0.000 0.000 0.190 338 E C 2.186 178.853 176.600 0.111 0.000 0.969 338 E CA 1.714 58.213 56.400 0.165 0.000 0.815 338 E CB -0.345 29.421 29.700 0.111 0.000 0.776 338 E HN 0.089 nan 8.360 nan 0.000 0.457 339 G N -1.018 107.842 108.800 0.099 0.000 3.246 339 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 339 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 339 G C 0.483 175.434 174.900 0.084 0.000 0.978 339 G CA 0.057 45.199 45.100 0.070 0.000 0.825 339 G HN 0.169 nan 8.290 nan 0.000 0.546 340 S N 0.263 116.042 115.700 0.132 0.000 2.634 340 S HA 0.746 5.216 4.470 -0.000 0.000 0.261 340 S C 0.253 174.986 174.600 0.222 0.000 1.271 340 S CA 0.505 58.812 58.200 0.179 0.000 0.985 340 S CB 1.425 64.780 63.200 0.258 0.000 0.968 340 S HN 1.711 nan 8.310 nan 0.000 0.568 341 S N -0.707 115.075 115.700 0.136 0.000 2.586 341 S HA 0.490 4.960 4.470 -0.000 0.000 0.296 341 S C -0.730 173.673 174.600 -0.330 0.000 1.120 341 S CA -0.941 57.225 58.200 -0.057 0.000 0.927 341 S CB -0.047 63.138 63.200 -0.026 0.000 1.114 341 S HN 0.849 nan 8.310 nan 0.000 0.453 342 V N 0.130 119.550 119.914 -0.824 0.000 3.284 342 V HA 1.032 5.152 4.120 -0.000 0.000 0.309 342 V C -0.664 175.124 176.094 -0.510 0.000 1.190 342 V CA -1.027 60.783 62.300 -0.815 0.000 1.038 342 V CB 0.855 31.821 31.823 -1.429 0.000 1.198 342 V HN 1.681 nan 8.190 nan 0.000 0.465 343 Y N -1.805 118.211 120.300 -0.473 0.000 2.609 343 Y HA 0.944 5.494 4.550 -0.000 0.000 0.336 343 Y C -0.825 174.866 175.900 -0.349 0.000 1.129 343 Y CA -1.038 56.827 58.100 -0.392 0.000 1.040 343 Y CB 1.134 39.425 38.460 -0.280 0.000 1.310 343 Y HN 1.233 nan 8.280 nan 0.000 0.460 344 A N 2.893 125.673 122.820 -0.068 0.000 2.488 344 A HA 0.738 5.057 4.320 -0.000 0.000 0.298 344 A C -1.635 176.014 177.584 0.108 0.000 1.044 344 A CA -0.775 51.266 52.037 0.005 0.000 0.693 344 A CB 1.741 20.764 19.000 0.038 0.000 1.272 344 A HN 0.958 nan 8.150 nan 0.000 0.402 345 Q N 0.773 120.535 119.800 -0.064 0.000 2.421 345 Q HA 0.773 5.113 4.340 -0.000 0.000 0.280 345 Q C -1.988 173.879 176.000 -0.222 0.000 1.085 345 Q CA -0.809 54.982 55.803 -0.019 0.000 0.807 345 Q CB 1.992 30.697 28.738 -0.056 0.000 1.405 345 Q HN 0.616 nan 8.270 nan 0.000 0.419 346 Y N -0.281 120.177 120.300 0.263 0.000 2.373 346 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 346 Y C 0.707 176.744 175.900 0.230 0.000 0.979 346 Y CA -0.533 57.729 58.100 0.271 0.000 1.080 346 Y CB 2.231 40.905 38.460 0.356 0.000 1.190 346 Y HN 0.946 nan 8.280 nan 0.000 0.446 347 A N 1.823 124.819 122.820 0.292 0.000 1.940 347 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 347 A C 1.100 178.831 177.584 0.244 0.000 1.176 347 A CA 1.823 53.990 52.037 0.216 0.000 0.631 347 A CB -0.212 18.877 19.000 0.148 0.000 0.814 347 A HN 0.451 nan 8.150 nan 0.000 0.446 348 S N -2.187 113.688 115.700 0.291 0.000 2.513 348 S HA 0.661 5.131 4.470 -0.000 0.000 0.299 348 S C -1.323 173.487 174.600 0.350 0.000 1.087 348 S CA -0.536 57.824 58.200 0.266 0.000 1.012 348 S CB 0.906 64.214 63.200 0.179 0.000 1.044 348 S HN 0.443 nan 8.310 nan 0.000 0.485 349 F N 4.777 124.811 119.950 0.140 0.000 2.596 349 F HA 0.750 5.277 4.527 -0.000 0.000 0.311 349 F C -0.969 174.886 175.800 0.092 0.000 1.116 349 F CA -0.498 57.565 58.000 0.104 0.000 0.957 349 F CB 1.367 40.439 39.000 0.120 0.000 1.250 349 F HN 0.785 nan 8.300 nan 0.000 0.444 350 R N 4.800 125.016 120.500 -0.473 0.000 2.907 350 R HA 0.496 4.835 4.340 -0.000 0.000 0.246 350 R C -3.700 172.440 176.300 -0.266 0.000 1.082 350 R CA -1.486 54.488 56.100 -0.211 0.000 1.003 350 R CB 1.907 32.218 30.300 0.019 0.000 1.261 350 R HN 0.334 nan 8.270 nan 0.000 0.474 351 P HA 0.343 nan 4.420 nan 0.000 0.311 351 P C -1.066 176.441 177.300 0.345 0.000 1.419 351 P CA -0.643 62.484 63.100 0.045 0.000 1.121 351 P CB 2.367 34.106 31.700 0.064 0.000 1.471 352 E N 1.291 121.677 120.200 0.310 0.000 2.397 352 E HA 0.107 4.457 4.350 -0.000 0.000 0.254 352 E C 0.763 177.485 176.600 0.204 0.000 1.231 352 E CA -0.477 56.112 56.400 0.316 0.000 0.954 352 E CB 0.366 30.203 29.700 0.228 0.000 1.024 352 E HN 0.521 nan 8.360 nan 0.000 0.481 353 N N 0.677 119.345 118.700 -0.052 0.000 2.326 353 N HA -0.129 4.611 4.740 -0.000 0.000 0.239 353 N C 0.720 175.864 175.510 -0.610 0.000 1.301 353 N CA 0.053 52.778 53.050 -0.543 0.000 0.909 353 N CB 0.529 38.869 38.487 -0.245 0.000 1.156 353 N HN 0.681 nan 8.380 nan 0.000 0.462 354 E N 0.224 119.832 120.200 -0.987 0.000 2.086 354 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 354 E C 1.763 178.124 176.600 -0.399 0.000 1.012 354 E CA 1.959 57.677 56.400 -1.137 0.000 0.812 354 E CB -0.442 28.960 29.700 -0.496 0.000 0.743 354 E HN 0.692 nan 8.360 nan 0.000 0.453 355 A N 0.911 123.591 122.820 -0.234 0.000 1.915 355 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 355 A C 2.038 179.570 177.584 -0.087 0.000 1.198 355 A CA 2.034 54.002 52.037 -0.115 0.000 0.647 355 A CB -0.598 18.364 19.000 -0.064 0.000 0.825 355 A HN 0.371 nan 8.150 nan 0.000 0.456 356 Q N -1.460 118.293 119.800 -0.079 0.000 2.365 356 Q HA 0.215 4.554 4.340 -0.000 0.000 0.203 356 Q C 1.106 177.128 176.000 0.036 0.000 0.929 356 Q CA 0.737 56.538 55.803 -0.003 0.000 0.948 356 Q CB -0.159 28.610 28.738 0.050 0.000 1.043 356 Q HN 1.142 nan 8.270 nan 0.000 0.505 357 G N 1.073 109.884 108.800 0.019 0.000 2.160 357 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 357 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 357 G C -0.313 174.833 174.900 0.409 0.000 1.022 357 G CA -0.009 45.252 45.100 0.267 0.000 0.741 357 G HN 0.329 nan 8.290 nan 0.000 0.508 358 Y N -1.908 118.539 120.300 0.246 0.000 3.078 358 Y HA -0.242 4.308 4.550 -0.000 0.000 0.202 358 Y C 1.302 177.353 175.900 0.251 0.000 1.322 358 Y CA 1.006 59.222 58.100 0.193 0.000 1.118 358 Y CB -1.623 36.914 38.460 0.128 0.000 1.343 358 Y HN 0.891 nan 8.280 nan 0.000 0.499 359 R N 0.983 121.611 120.500 0.213 0.000 2.583 359 R HA 0.253 4.592 4.340 -0.000 0.000 0.274 359 R C -0.096 175.987 176.300 -0.361 0.000 0.998 359 R CA -0.455 55.607 56.100 -0.063 0.000 1.081 359 R CB 0.307 30.497 30.300 -0.183 0.000 0.940 359 R HN 0.343 nan 8.270 nan 0.000 0.413 360 L N 6.308 127.119 121.223 -0.686 0.000 2.276 360 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 360 L C -1.518 174.799 176.870 -0.922 0.000 1.061 360 L CA 0.168 54.417 54.840 -0.986 0.000 0.807 360 L CB 0.613 41.828 42.059 -1.407 0.000 1.177 360 L HN 0.617 nan 8.230 nan 0.000 0.429 361 W N 6.036 127.066 121.300 -0.451 0.000 2.687 361 W HA 0.614 5.274 4.660 -0.000 0.000 0.328 361 W C -1.034 175.311 176.519 -0.290 0.000 1.012 361 W CA -1.030 56.147 57.345 -0.280 0.000 1.262 361 W CB 2.013 31.369 29.460 -0.175 0.000 1.331 361 W HN 0.509 nan 8.180 nan 0.000 0.433 362 V N -0.410 119.544 119.914 0.067 0.000 2.823 362 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 362 V C -0.601 175.588 176.094 0.158 0.000 1.072 362 V CA -1.211 61.120 62.300 0.051 0.000 0.937 362 V CB 2.099 33.825 31.823 -0.162 0.000 1.013 362 V HN 0.529 nan 8.190 nan 0.000 0.430 363 E N 1.065 121.412 120.200 0.245 0.000 2.288 363 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 363 E C -1.640 175.169 176.600 0.349 0.000 0.885 363 E CA -0.839 55.714 56.400 0.256 0.000 0.767 363 E CB 1.639 31.438 29.700 0.165 0.000 1.220 363 E HN 0.919 nan 8.360 nan 0.000 0.427 364 D N 1.851 122.431 120.400 0.300 0.000 4.288 364 D HA -0.243 4.396 4.640 -0.000 0.000 0.234 364 D C -1.021 175.433 176.300 0.258 0.000 1.054 364 D CA 0.905 55.055 54.000 0.249 0.000 1.227 364 D CB -0.552 40.341 40.800 0.156 0.000 0.788 364 D HN 0.366 nan 8.370 nan 0.000 0.393 365 Y N 1.654 122.009 120.300 0.093 0.000 2.295 365 Y HA 0.452 5.001 4.550 -0.000 0.000 0.331 365 Y C 0.492 176.309 175.900 -0.138 0.000 1.311 365 Y CA 0.123 58.096 58.100 -0.213 0.000 1.430 365 Y CB 1.103 39.488 38.460 -0.126 0.000 1.339 365 Y HN 0.450 nan 8.280 nan 0.000 0.552 366 S N 1.557 116.332 115.700 -1.542 0.000 2.622 366 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 366 S C -0.694 173.156 174.600 -1.250 0.000 1.112 366 S CA -0.158 57.403 58.200 -1.065 0.000 0.837 366 S CB 0.749 63.713 63.200 -0.395 0.000 1.082 366 S HN 2.160 nan 8.310 nan 0.000 0.456 367 G N 1.962 110.332 108.800 -0.717 0.000 2.371 367 G HA2 0.171 4.131 3.960 -0.000 0.000 0.663 367 G HA3 0.171 4.131 3.960 -0.000 0.000 0.663 367 G C -0.447 174.132 174.900 -0.536 0.000 1.311 367 G CA 0.117 44.816 45.100 -0.669 0.000 0.985 367 G HN 1.809 nan 8.290 nan 0.000 0.566 368 N N -0.705 117.536 118.700 -0.765 0.000 2.203 368 N HA 0.481 5.221 4.740 -0.000 0.000 0.207 368 N C 1.585 176.887 175.510 -0.347 0.000 1.130 368 N CA 1.380 54.173 53.050 -0.428 0.000 0.861 368 N CB 0.724 38.933 38.487 -0.462 0.000 1.005 368 N HN 1.098 nan 8.380 nan 0.000 0.507 369 A N 0.189 122.824 122.820 -0.308 0.000 1.911 369 A HA 0.599 4.919 4.320 -0.000 0.000 0.212 369 A C 1.073 178.753 177.584 0.160 0.000 1.189 369 A CA 0.728 52.609 52.037 -0.261 0.000 0.639 369 A CB -0.506 18.185 19.000 -0.515 0.000 0.839 369 A HN 0.660 nan 8.150 nan 0.000 0.449 370 G N -0.609 108.309 108.800 0.197 0.000 3.101 370 G HA2 0.041 4.001 3.960 -0.000 0.000 0.672 370 G HA3 0.041 4.001 3.960 -0.000 0.000 0.672 370 G C -0.719 174.012 174.900 -0.281 0.000 1.331 370 G CA -0.211 44.917 45.100 0.048 0.000 0.925 370 G HN 0.454 nan 8.290 nan 0.000 0.596 371 N N 1.109 119.299 118.700 -0.850 0.000 2.814 371 N HA 0.391 5.131 4.740 -0.000 0.000 0.304 371 N C 1.656 177.044 175.510 -0.203 0.000 1.211 371 N CA 0.991 53.531 53.050 -0.851 0.000 1.158 371 N CB 0.297 38.352 38.487 -0.719 0.000 1.458 371 N HN 1.015 nan 8.380 nan 0.000 0.519 372 A N 2.282 125.052 122.820 -0.084 0.000 2.119 372 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 372 A C 1.866 179.426 177.584 -0.040 0.000 1.153 372 A CA 0.652 52.585 52.037 -0.172 0.000 0.692 372 A CB -0.182 18.450 19.000 -0.614 0.000 0.799 372 A HN 0.614 nan 8.150 nan 0.000 0.458 373 L N -1.608 119.656 121.223 0.068 0.000 2.202 373 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 373 L C 2.010 178.883 176.870 0.006 0.000 1.083 373 L CA 0.733 55.594 54.840 0.035 0.000 0.790 373 L CB -0.282 41.633 42.059 -0.240 0.000 0.942 373 L HN 0.327 nan 8.230 nan 0.000 0.452 374 L N -1.429 119.834 121.223 0.067 0.000 2.575 374 L HA 0.095 4.434 4.340 -0.000 0.000 0.228 374 L C 1.848 178.736 176.870 0.030 0.000 1.075 374 L CA 0.326 55.209 54.840 0.072 0.000 0.867 374 L CB 0.250 42.410 42.059 0.169 0.000 1.097 374 L HN 0.112 nan 8.230 nan 0.000 0.485 375 E N -0.405 119.792 120.200 -0.005 0.000 2.434 375 E HA 0.262 4.612 4.350 -0.000 0.000 0.207 375 E C 0.960 177.521 176.600 -0.066 0.000 0.929 375 E CA 0.397 56.780 56.400 -0.030 0.000 1.001 375 E CB 0.780 30.457 29.700 -0.038 0.000 1.016 375 E HN 0.306 nan 8.360 nan 0.000 0.502 376 G N 1.683 110.425 108.800 -0.097 0.000 2.642 376 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.231 376 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.231 376 G C -0.005 174.822 174.900 -0.121 0.000 1.338 376 G CA -0.498 44.515 45.100 -0.144 0.000 0.883 376 G HN 0.401 nan 8.290 nan 0.000 0.570 377 A N 0.341 123.086 122.820 -0.124 0.000 2.785 377 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 377 A C 1.804 179.349 177.584 -0.065 0.000 1.597 377 A CA 1.477 53.456 52.037 -0.096 0.000 1.283 377 A CB -0.813 18.122 19.000 -0.107 0.000 1.088 377 A HN 2.256 nan 8.150 nan 0.000 0.568 378 T N -0.208 114.318 114.554 -0.046 0.000 3.139 378 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 378 T C 0.995 175.686 174.700 -0.015 0.000 1.164 378 T CA 1.305 63.389 62.100 -0.027 0.000 1.075 378 T CB -0.468 68.391 68.868 -0.015 0.000 0.904 378 T HN 0.817 nan 8.240 nan 0.000 0.540 379 Q N 0.630 120.419 119.800 -0.019 0.000 2.201 379 Q HA 0.445 4.785 4.340 -0.000 0.000 0.217 379 Q C 0.018 176.006 176.000 -0.021 0.000 0.860 379 Q CA -0.316 55.480 55.803 -0.012 0.000 0.984 379 Q CB -0.124 28.610 28.738 -0.007 0.000 1.095 379 Q HN 0.487 nan 8.270 nan 0.000 0.477 380 L N 0.226 121.432 121.223 -0.029 0.000 2.257 380 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 380 L C -0.302 176.552 176.870 -0.026 0.000 1.033 380 L CA -1.457 53.363 54.840 -0.033 0.000 0.835 380 L CB 1.913 43.940 42.059 -0.053 0.000 1.398 380 L HN 0.108 nan 8.230 nan 0.000 0.429 381 M N -0.275 119.311 119.600 -0.025 0.000 2.664 381 M HA 0.449 4.929 4.480 -0.000 0.000 0.314 381 M C 0.819 177.107 176.300 -0.020 0.000 1.200 381 M CA -0.351 54.938 55.300 -0.018 0.000 0.916 381 M CB 0.966 33.559 32.600 -0.012 0.000 1.717 381 M HN 0.790 nan 8.290 nan 0.000 0.470 382 G N 1.895 110.687 108.800 -0.014 0.000 2.672 382 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.356 382 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.356 382 G C 0.545 175.433 174.900 -0.019 0.000 1.312 382 G CA 1.242 46.335 45.100 -0.013 0.000 0.980 382 G HN 0.731 nan 8.290 nan 0.000 0.540 383 D N 1.127 121.517 120.400 -0.018 0.000 2.133 383 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 383 D C 2.372 178.647 176.300 -0.041 0.000 0.997 383 D CA 1.493 55.480 54.000 -0.023 0.000 0.840 383 D CB -0.450 40.341 40.800 -0.015 0.000 0.947 383 D HN 0.412 nan 8.370 nan 0.000 0.452 384 N N 0.409 119.083 118.700 -0.043 0.000 2.184 384 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 384 N C 1.740 177.204 175.510 -0.077 0.000 1.011 384 N CA 0.749 53.762 53.050 -0.063 0.000 0.867 384 N CB -0.132 38.324 38.487 -0.051 0.000 0.993 384 N HN 0.305 nan 8.380 nan 0.000 0.433 385 R N 0.382 120.845 120.500 -0.062 0.000 2.055 385 R HA -0.030 4.309 4.340 -0.000 0.000 0.221 385 R C 2.192 178.444 176.300 -0.079 0.000 1.154 385 R CA 1.556 57.614 56.100 -0.070 0.000 0.975 385 R CB -0.356 29.915 30.300 -0.049 0.000 0.869 385 R HN 0.333 nan 8.270 nan 0.000 0.437 386 T N 0.608 115.127 114.554 -0.057 0.000 2.699 386 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 386 T C 1.833 176.489 174.700 -0.074 0.000 1.036 386 T CA 1.842 63.910 62.100 -0.054 0.000 1.147 386 T CB -0.542 68.309 68.868 -0.029 0.000 0.862 386 T HN 0.493 nan 8.240 nan 0.000 0.446 387 M N 2.043 121.597 119.600 -0.078 0.000 2.740 387 M HA 0.183 4.663 4.480 -0.000 0.000 0.230 387 M C 0.959 177.176 176.300 -0.138 0.000 1.100 387 M CA 1.026 56.272 55.300 -0.089 0.000 1.047 387 M CB -0.639 31.911 32.600 -0.083 0.000 1.652 387 M HN 0.308 nan 8.290 nan 0.000 0.528 388 T N -2.240 112.209 114.554 -0.174 0.000 3.200 388 T HA 0.453 4.803 4.350 -0.000 0.000 0.284 388 T C 0.176 174.630 174.700 -0.410 0.000 1.009 388 T CA -0.496 61.449 62.100 -0.260 0.000 0.907 388 T CB -0.213 68.523 68.868 -0.219 0.000 1.120 388 T HN 0.391 nan 8.240 nan 0.000 0.534 389 I N 2.682 123.073 120.570 -0.298 0.000 2.352 389 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 389 I C 1.196 177.137 176.117 -0.295 0.000 1.036 389 I CA -0.809 60.332 61.300 -0.265 0.000 1.336 389 I CB 0.893 38.822 38.000 -0.118 0.000 1.407 389 I HN 0.276 nan 8.210 nan 0.000 0.497 390 H N 3.508 122.545 119.070 -0.054 0.000 2.551 390 H HA 0.061 4.617 4.556 -0.000 0.000 0.266 390 H C 0.504 175.701 175.328 -0.218 0.000 0.964 390 H CA 0.075 56.065 56.048 -0.096 0.000 1.180 390 H CB -0.023 29.699 29.762 -0.067 0.000 1.408 390 H HN 0.505 nan 8.280 nan 0.000 0.563 391 N N 0.421 119.061 118.700 -0.100 0.000 2.475 391 N HA 0.127 4.867 4.740 -0.000 0.000 0.267 391 N C 1.183 176.508 175.510 -0.309 0.000 1.169 391 N CA 1.247 54.193 53.050 -0.174 0.000 0.947 391 N CB 0.424 38.911 38.487 -0.001 0.000 1.061 391 N HN 0.443 nan 8.380 nan 0.000 0.466 392 G N 2.530 110.835 108.800 -0.825 0.000 2.195 392 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 392 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 392 G C 0.047 174.508 174.900 -0.733 0.000 0.984 392 G CA 0.098 44.361 45.100 -1.395 0.000 0.633 392 G HN 0.499 nan 8.290 nan 0.000 0.525 393 M N 0.790 120.134 119.600 -0.427 0.000 2.247 393 M HA 0.441 4.921 4.480 -0.000 0.000 0.326 393 M C 0.894 177.182 176.300 -0.020 0.000 1.134 393 M CA -0.105 55.108 55.300 -0.146 0.000 1.136 393 M CB 0.531 33.132 32.600 0.002 0.000 1.454 393 M HN 0.350 nan 8.290 nan 0.000 0.467 394 Q N 0.038 119.907 119.800 0.115 0.000 2.185 394 Q HA 0.488 4.827 4.340 -0.000 0.000 0.225 394 Q C -1.152 175.078 176.000 0.384 0.000 0.983 394 Q CA -0.528 55.435 55.803 0.267 0.000 0.950 394 Q CB 1.222 30.080 28.738 0.201 0.000 1.176 394 Q HN 0.514 nan 8.270 nan 0.000 0.510 395 F N 0.141 120.242 119.950 0.253 0.000 2.379 395 F HA 0.339 4.866 4.527 -0.000 0.000 0.332 395 F C -0.403 175.541 175.800 0.240 0.000 1.096 395 F CA 0.075 58.050 58.000 -0.041 0.000 1.105 395 F CB 1.192 40.039 39.000 -0.254 0.000 1.189 395 F HN 0.343 nan 8.300 nan 0.000 0.515 396 S N 1.456 116.975 115.700 -0.302 0.000 2.599 396 S HA 0.748 5.218 4.470 -0.000 0.000 0.287 396 S C -0.754 173.806 174.600 -0.065 0.000 1.105 396 S CA -0.756 57.505 58.200 0.100 0.000 0.899 396 S CB 2.020 65.367 63.200 0.245 0.000 1.100 396 S HN 0.763 nan 8.310 nan 0.000 0.482 397 T N -1.131 113.531 114.554 0.181 0.000 2.812 397 T HA 0.532 4.882 4.350 -0.000 0.000 0.294 397 T C 0.669 175.374 174.700 0.008 0.000 1.159 397 T CA -0.916 61.198 62.100 0.023 0.000 1.008 397 T CB 0.338 69.243 68.868 0.061 0.000 1.289 397 T HN 0.451 nan 8.240 nan 0.000 0.514 398 F N 0.517 120.484 119.950 0.028 0.000 2.333 398 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 398 F C 1.013 176.848 175.800 0.057 0.000 1.083 398 F CA 0.766 58.671 58.000 -0.159 0.000 1.395 398 F CB -0.777 38.171 39.000 -0.088 0.000 1.056 398 F HN 0.579 nan 8.300 nan 0.000 0.529 399 D N 0.432 120.848 120.400 0.028 0.000 2.894 399 D HA 0.267 4.907 4.640 -0.000 0.000 0.273 399 D C -0.368 176.012 176.300 0.133 0.000 1.328 399 D CA -0.355 53.758 54.000 0.188 0.000 0.845 399 D CB -0.095 40.766 40.800 0.101 0.000 1.072 399 D HN 0.395 nan 8.370 nan 0.000 0.484 400 R N 0.522 121.158 120.500 0.228 0.000 2.906 400 R HA 0.090 4.430 4.340 -0.000 0.000 0.282 400 R C -2.150 174.219 176.300 0.115 0.000 0.943 400 R CA -0.320 55.816 56.100 0.060 0.000 0.889 400 R CB 0.008 30.277 30.300 -0.051 0.000 1.433 400 R HN -0.042 nan 8.270 nan 0.000 0.345 401 D N 1.434 121.746 120.400 -0.147 0.000 2.316 401 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 401 D C -0.131 176.116 176.300 -0.089 0.000 1.171 401 D CA 0.039 53.891 54.000 -0.246 0.000 0.856 401 D CB 0.926 41.283 40.800 -0.738 0.000 1.090 401 D HN 0.447 nan 8.370 nan 0.000 0.476 402 N N 2.626 121.350 118.700 0.040 0.000 2.143 402 N HA 0.038 4.778 4.740 -0.000 0.000 0.229 402 N C -0.575 174.997 175.510 0.104 0.000 1.294 402 N CA -0.233 52.852 53.050 0.057 0.000 0.883 402 N CB 0.449 38.999 38.487 0.105 0.000 1.148 402 N HN 0.555 nan 8.380 nan 0.000 0.511 403 D N -0.009 120.477 120.400 0.145 0.000 2.273 403 D HA -0.006 4.634 4.640 -0.000 0.000 0.247 403 D C 0.408 176.798 176.300 0.151 0.000 1.313 403 D CA 0.054 54.169 54.000 0.192 0.000 0.974 403 D CB 0.315 41.277 40.800 0.270 0.000 1.157 403 D HN -0.233 nan 8.370 nan 0.000 0.533 404 N N -2.118 116.683 118.700 0.168 0.000 2.321 404 N HA 0.125 4.865 4.740 -0.000 0.000 0.242 404 N C -1.361 174.277 175.510 0.214 0.000 1.141 404 N CA -0.508 52.624 53.050 0.138 0.000 0.864 404 N CB 0.034 38.574 38.487 0.090 0.000 1.100 404 N HN 0.395 nan 8.380 nan 0.000 0.510 405 W N 2.015 123.318 121.300 0.004 0.000 2.253 405 W HA 0.337 4.996 4.660 -0.000 0.000 0.348 405 W C -0.659 175.847 176.519 -0.022 0.000 0.920 405 W CA -1.176 56.164 57.345 -0.008 0.000 1.518 405 W CB -1.118 28.337 29.460 -0.009 0.000 1.446 405 W HN 0.045 nan 8.180 nan 0.000 0.361 406 N N 4.739 123.485 118.700 0.076 0.000 2.527 406 N HA -0.240 4.500 4.740 -0.000 0.000 0.293 406 N C -2.081 173.365 175.510 -0.107 0.000 1.283 406 N CA 0.847 53.851 53.050 -0.076 0.000 0.702 406 N CB -0.721 37.631 38.487 -0.225 0.000 0.937 406 N HN 0.206 nan 8.380 nan 0.000 0.536 407 P HA -0.228 nan 4.420 nan 0.000 0.214 407 P C 1.550 178.790 177.300 -0.100 0.000 1.172 407 P CA 2.278 65.339 63.100 -0.065 0.000 0.925 407 P CB -0.035 31.643 31.700 -0.037 0.000 0.793 408 G N -1.281 107.464 108.800 -0.092 0.000 2.408 408 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 408 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 408 G C 0.553 175.378 174.900 -0.125 0.000 1.150 408 G CA 0.169 45.211 45.100 -0.097 0.000 0.776 408 G HN 0.239 nan 8.290 nan 0.000 0.542 409 D N 1.058 121.365 120.400 -0.155 0.000 2.389 409 D HA 0.148 4.787 4.640 -0.000 0.000 0.263 409 D C -1.532 174.629 176.300 -0.232 0.000 1.255 409 D CA -1.693 52.191 54.000 -0.193 0.000 0.914 409 D CB 1.557 42.209 40.800 -0.247 0.000 1.116 409 D HN 0.078 nan 8.370 nan 0.000 0.502 410 P HA 0.016 nan 4.420 nan 0.000 0.242 410 P C 0.852 178.053 177.300 -0.166 0.000 1.197 410 P CA 0.521 63.520 63.100 -0.169 0.000 0.765 410 P CB 0.461 32.098 31.700 -0.105 0.000 0.936 411 T N -1.060 113.360 114.554 -0.224 0.000 3.054 411 T HA 0.031 4.381 4.350 -0.000 0.000 0.259 411 T C 0.789 175.219 174.700 -0.449 0.000 1.092 411 T CA 0.771 62.725 62.100 -0.242 0.000 1.121 411 T CB -0.090 68.645 68.868 -0.222 0.000 0.912 411 T HN -0.016 nan 8.240 nan 0.000 0.489 412 K N 2.535 122.512 120.400 -0.704 0.000 2.229 412 K HA 0.248 4.568 4.320 -0.000 0.000 0.247 412 K C -0.976 175.344 176.600 -0.467 0.000 1.117 412 K CA -0.104 55.310 56.287 -1.455 0.000 1.036 412 K CB -0.320 31.009 32.500 -1.951 0.000 1.654 412 K HN 0.486 nan 8.250 nan 0.000 0.405 413 H N 1.058 120.034 119.070 -0.156 0.000 2.736 413 H HA 0.105 4.661 4.556 -0.000 0.000 0.271 413 H C 0.518 175.929 175.328 0.140 0.000 1.184 413 H CA -0.604 55.473 56.048 0.048 0.000 1.378 413 H CB 0.572 30.307 29.762 -0.045 0.000 1.428 413 H HN 0.488 nan 8.280 nan 0.000 0.500 414 c N 1.687 120.488 118.600 0.335 0.000 2.401 414 c HA -0.198 4.372 4.570 -0.000 0.000 0.276 414 c C 2.959 176.654 174.090 -0.658 0.000 1.233 414 c CA 1.737 57.933 56.329 -0.221 0.000 1.753 414 c CB -0.766 41.482 42.510 -0.436 0.000 2.029 414 c HN 0.841 nan 8.230 nan 0.000 0.478 415 S N -0.233 115.134 115.700 -0.555 0.000 2.400 415 S HA -0.158 4.311 4.470 -0.000 0.000 0.232 415 S C 2.080 176.490 174.600 -0.317 0.000 1.025 415 S CA 1.303 59.268 58.200 -0.392 0.000 0.993 415 S CB -0.285 62.866 63.200 -0.083 0.000 0.808 415 S HN 0.626 nan 8.310 nan 0.000 0.478 416 R N 0.213 120.428 120.500 -0.476 0.000 2.073 416 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 416 R C 2.358 178.393 176.300 -0.441 0.000 1.120 416 R CA 1.578 57.435 56.100 -0.406 0.000 0.967 416 R CB -0.244 29.806 30.300 -0.416 0.000 0.862 416 R HN 0.550 nan 8.270 nan 0.000 0.436 417 E N 0.091 120.063 120.200 -0.379 0.000 2.158 417 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 417 E C 0.413 177.018 176.600 0.008 0.000 0.982 417 E CA 0.702 56.933 56.400 -0.281 0.000 0.823 417 E CB 0.247 29.884 29.700 -0.104 0.000 0.766 417 E HN 0.248 nan 8.360 nan 0.000 0.468 418 D N -0.300 120.067 120.400 -0.054 0.000 2.388 418 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 418 D C 0.177 176.565 176.300 0.146 0.000 1.133 418 D CA 0.247 54.299 54.000 0.086 0.000 0.831 418 D CB 0.746 41.621 40.800 0.126 0.000 0.962 418 D HN 0.077 nan 8.370 nan 0.000 0.502 419 A N -0.059 122.845 122.820 0.139 0.000 2.771 419 A HA 0.014 4.334 4.320 -0.000 0.000 0.294 419 A C 0.944 178.654 177.584 0.210 0.000 1.500 419 A CA 1.106 53.246 52.037 0.171 0.000 0.829 419 A CB -1.579 17.509 19.000 0.147 0.000 0.998 419 A HN 0.493 nan 8.150 nan 0.000 0.526 420 G N -2.547 106.404 108.800 0.252 0.000 2.601 420 G HA2 0.673 4.632 3.960 -0.000 0.000 0.291 420 G HA3 0.673 4.632 3.960 -0.000 0.000 0.291 420 G C -0.142 174.848 174.900 0.151 0.000 1.456 420 G CA 0.161 45.424 45.100 0.272 0.000 0.804 420 G HN 1.607 nan 8.290 nan 0.000 0.499 421 G N -0.349 108.382 108.800 -0.115 0.000 2.338 421 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 421 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 421 G C -0.497 173.687 174.900 -1.193 0.000 1.132 421 G CA -0.299 44.187 45.100 -1.024 0.000 0.922 421 G HN 0.580 nan 8.290 nan 0.000 0.427 422 W N 3.035 123.236 121.300 -1.832 0.000 3.069 422 W HA 0.433 5.093 4.660 -0.000 0.000 0.390 422 W C -1.119 174.389 176.519 -1.685 0.000 1.130 422 W CA -1.324 54.947 57.345 -1.789 0.000 1.138 422 W CB 1.509 30.048 29.460 -1.535 0.000 1.497 422 W HN 0.354 nan 8.180 nan 0.000 0.600 423 W N 3.785 124.194 121.300 -1.484 0.000 1.818 423 W HA 0.204 4.864 4.660 -0.000 0.000 0.334 423 W C -1.037 175.250 176.519 -0.387 0.000 0.753 423 W CA -0.646 56.218 57.345 -0.802 0.000 1.826 423 W CB -0.895 28.097 29.460 -0.780 0.000 2.001 423 W HN 0.067 nan 8.180 nan 0.000 0.324 424 Y N 1.660 121.999 120.300 0.065 0.000 2.480 424 Y HA -0.009 4.541 4.550 -0.000 0.000 0.338 424 Y C 0.927 176.919 175.900 0.154 0.000 1.220 424 Y CA 0.528 58.763 58.100 0.225 0.000 1.430 424 Y CB 0.455 39.019 38.460 0.173 0.000 1.311 424 Y HN 0.170 nan 8.280 nan 0.000 0.575 425 N N 1.478 120.356 118.700 0.296 0.000 2.594 425 N HA 0.232 4.972 4.740 -0.000 0.000 0.280 425 N C -0.556 174.986 175.510 0.054 0.000 1.156 425 N CA -0.883 52.243 53.050 0.126 0.000 0.831 425 N CB 0.646 39.147 38.487 0.024 0.000 1.379 425 N HN 0.508 nan 8.380 nan 0.000 0.536 426 R N 2.960 123.492 120.500 0.054 0.000 3.722 426 R HA -0.269 4.071 4.340 -0.000 0.000 0.284 426 R C -0.171 175.984 176.300 -0.242 0.000 1.165 426 R CA 1.472 57.505 56.100 -0.112 0.000 0.779 426 R CB -2.392 27.850 30.300 -0.096 0.000 1.179 426 R HN 0.909 nan 8.270 nan 0.000 0.491 427 c N -4.920 113.642 118.600 -0.064 0.000 0.636 427 c HA -0.178 4.391 4.570 -0.000 0.000 0.038 427 c C 0.302 174.595 174.090 0.337 0.000 0.305 427 c CA 0.536 56.897 56.329 0.053 0.000 0.547 427 c CB -1.284 41.062 42.510 -0.272 0.000 3.212 427 c HN 1.016 nan 8.230 nan 0.000 1.112 428 H N 0.096 119.234 119.070 0.113 0.000 2.918 428 H HA 0.654 5.210 4.556 -0.000 0.000 0.303 428 H C -0.112 175.216 175.328 -0.000 0.000 1.380 428 H CA 0.129 56.290 56.048 0.187 0.000 1.134 428 H CB 1.190 31.242 29.762 0.482 0.000 1.842 428 H HN 1.252 nan 8.280 nan 0.000 0.533 429 A N 0.672 123.684 122.820 0.320 0.000 1.964 429 A HA 0.633 4.953 4.320 -0.000 0.000 0.198 429 A C 0.527 178.198 177.584 0.145 0.000 1.599 429 A CA 0.666 52.757 52.037 0.089 0.000 0.968 429 A CB -0.087 18.852 19.000 -0.102 0.000 1.029 429 A HN 0.925 nan 8.150 nan 0.000 0.508 430 A N 0.531 123.479 122.820 0.212 0.000 2.304 430 A HA 0.632 4.952 4.320 -0.000 0.000 0.314 430 A C -0.736 176.537 177.584 -0.519 0.000 1.187 430 A CA -0.418 51.379 52.037 -0.400 0.000 0.810 430 A CB 0.162 18.538 19.000 -1.041 0.000 1.183 430 A HN 0.246 nan 8.150 nan 0.000 0.487 431 N N 3.167 121.461 118.700 -0.675 0.000 2.844 431 N HA 0.425 5.165 4.740 -0.000 0.000 0.268 431 N C -3.012 172.071 175.510 -0.711 0.000 1.574 431 N CA -1.553 50.879 53.050 -1.030 0.000 0.838 431 N CB 1.339 39.026 38.487 -1.332 0.000 1.177 431 N HN 0.284 nan 8.380 nan 0.000 0.495 432 P HA 0.332 nan 4.420 nan 0.000 0.297 432 P C -0.100 176.927 177.300 -0.454 0.000 1.303 432 P CA -0.135 62.715 63.100 -0.416 0.000 0.753 432 P CB 0.520 32.064 31.700 -0.259 0.000 1.281 433 N N -3.468 115.075 118.700 -0.261 0.000 2.857 433 N HA -0.150 4.590 4.740 -0.000 0.000 0.242 433 N C 0.810 176.279 175.510 -0.068 0.000 0.983 433 N CA 1.661 54.651 53.050 -0.100 0.000 0.934 433 N CB -2.186 36.378 38.487 0.129 0.000 1.115 433 N HN 0.581 nan 8.380 nan 0.000 0.593 434 G N -0.202 108.507 108.800 -0.150 0.000 2.489 434 G HA2 0.418 4.378 3.960 -0.000 0.000 0.271 434 G HA3 0.418 4.378 3.960 -0.000 0.000 0.271 434 G C 0.101 174.975 174.900 -0.044 0.000 1.427 434 G CA -0.490 44.575 45.100 -0.058 0.000 1.057 434 G HN 0.240 nan 8.290 nan 0.000 0.532 435 R N -1.072 119.394 120.500 -0.056 0.000 2.442 435 R HA 0.093 4.433 4.340 -0.000 0.000 0.291 435 R C -0.963 175.211 176.300 -0.210 0.000 1.069 435 R CA -0.222 55.766 56.100 -0.186 0.000 1.022 435 R CB 0.559 30.591 30.300 -0.448 0.000 0.976 435 R HN 0.474 nan 8.270 nan 0.000 0.443 436 Y N 4.505 124.671 120.300 -0.223 0.000 2.632 436 Y HA 0.095 4.645 4.550 -0.000 0.000 0.336 436 Y C -0.793 175.052 175.900 -0.092 0.000 1.237 436 Y CA -0.466 57.578 58.100 -0.093 0.000 1.595 436 Y CB -0.327 38.139 38.460 0.009 0.000 1.508 436 Y HN 0.447 nan 8.280 nan 0.000 0.480 437 Y N 2.921 123.007 120.300 -0.356 0.000 2.497 437 Y HA -0.044 4.505 4.550 -0.000 0.000 0.334 437 Y C 0.215 175.827 175.900 -0.480 0.000 1.199 437 Y CA 0.008 57.903 58.100 -0.342 0.000 1.425 437 Y CB 0.432 38.612 38.460 -0.467 0.000 1.291 437 Y HN 0.523 nan 8.280 nan 0.000 0.562 438 W N 4.101 125.180 121.300 -0.369 0.000 2.294 438 W HA 0.464 5.123 4.660 -0.000 0.000 0.314 438 W C 0.226 176.151 176.519 -0.990 0.000 1.044 438 W CA -0.299 56.642 57.345 -0.674 0.000 1.284 438 W CB 0.942 30.288 29.460 -0.190 0.000 1.231 438 W HN 0.764 nan 8.180 nan 0.000 0.419 439 G N 2.660 110.247 108.800 -2.023 0.000 3.134 439 G HA2 0.039 3.998 3.960 -0.000 0.000 0.195 439 G HA3 0.039 3.998 3.960 -0.000 0.000 0.195 439 G C 0.668 174.816 174.900 -1.254 0.000 1.054 439 G CA 0.506 44.874 45.100 -1.220 0.000 0.828 439 G HN 1.545 nan 8.290 nan 0.000 0.462 440 G N -0.035 107.948 108.800 -1.361 0.000 2.981 440 G HA2 0.087 4.047 3.960 -0.000 0.000 0.198 440 G HA3 0.087 4.047 3.960 -0.000 0.000 0.198 440 G C 0.258 174.546 174.900 -1.020 0.000 1.806 440 G CA 0.353 44.630 45.100 -1.372 0.000 1.374 440 G HN 1.556 nan 8.290 nan 0.000 0.555 441 I N 1.505 121.794 120.570 -0.468 0.000 2.581 441 I HA 0.732 4.902 4.170 -0.000 0.000 0.288 441 I C -0.176 175.874 176.117 -0.111 0.000 1.047 441 I CA -2.027 59.161 61.300 -0.187 0.000 1.374 441 I CB 0.512 38.465 38.000 -0.078 0.000 1.423 441 I HN 0.793 nan 8.210 nan 0.000 0.549 442 Y N 1.120 121.274 120.300 -0.245 0.000 2.348 442 Y HA 0.631 5.181 4.550 -0.000 0.000 0.321 442 Y C -0.072 175.714 175.900 -0.190 0.000 1.163 442 Y CA -1.427 56.483 58.100 -0.317 0.000 1.070 442 Y CB -0.027 37.948 38.460 -0.809 0.000 1.250 442 Y HN 0.878 nan 8.280 nan 0.000 0.425 443 T N -0.834 113.561 114.554 -0.265 0.000 2.734 443 T HA 0.102 4.452 4.350 -0.000 0.000 0.314 443 T C 0.939 175.345 174.700 -0.490 0.000 1.057 443 T CA -0.031 61.806 62.100 -0.438 0.000 1.047 443 T CB 1.213 69.908 68.868 -0.288 0.000 0.991 443 T HN 0.981 nan 8.240 nan 0.000 0.540 444 K N -0.148 119.739 120.400 -0.856 0.000 2.365 444 K HA -0.064 4.255 4.320 -0.000 0.000 0.199 444 K C 1.455 177.955 176.600 -0.166 0.000 1.045 444 K CA 0.921 56.783 56.287 -0.708 0.000 0.962 444 K CB -0.005 31.996 32.500 -0.833 0.000 0.759 444 K HN 0.619 nan 8.250 nan 0.000 0.469 445 E N 0.358 120.461 120.200 -0.162 0.000 2.385 445 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 445 E C 1.399 178.003 176.600 0.008 0.000 1.013 445 E CA 0.643 57.006 56.400 -0.062 0.000 0.866 445 E CB 0.283 29.930 29.700 -0.088 0.000 0.832 445 E HN 0.366 nan 8.360 nan 0.000 0.500 446 Q N 0.146 119.977 119.800 0.051 0.000 2.331 446 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 446 Q C 0.450 176.583 176.000 0.221 0.000 0.944 446 Q CA 0.457 56.339 55.803 0.131 0.000 0.892 446 Q CB 0.228 29.072 28.738 0.177 0.000 0.983 446 Q HN 0.121 nan 8.270 nan 0.000 0.482 447 A N 1.458 124.448 122.820 0.284 0.000 2.477 447 A HA -0.008 4.312 4.320 -0.000 0.000 0.246 447 A C 0.139 177.808 177.584 0.142 0.000 1.078 447 A CA -0.355 51.883 52.037 0.334 0.000 0.770 447 A CB 0.316 19.590 19.000 0.456 0.000 1.011 447 A HN 0.070 nan 8.150 nan 0.000 0.494 448 D N 0.359 120.781 120.400 0.037 0.000 2.190 448 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 448 D C 0.173 176.187 176.300 -0.478 0.000 0.992 448 D CA 2.208 56.042 54.000 -0.277 0.000 0.854 448 D CB -0.140 40.388 40.800 -0.454 0.000 0.936 448 D HN 0.731 nan 8.370 nan 0.000 0.462 449 Y N -1.614 118.759 120.300 0.122 0.000 2.719 449 Y HA 0.392 4.942 4.550 -0.000 0.000 0.251 449 Y C 1.543 177.525 175.900 0.137 0.000 1.159 449 Y CA -0.248 57.920 58.100 0.113 0.000 1.166 449 Y CB 0.814 39.339 38.460 0.108 0.000 1.219 449 Y HN -0.059 nan 8.280 nan 0.000 0.551 450 G N 1.244 110.190 108.800 0.242 0.000 2.187 450 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 450 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 450 G C 0.294 175.400 174.900 0.344 0.000 1.000 450 G CA 0.815 46.057 45.100 0.237 0.000 0.718 450 G HN 0.465 nan 8.290 nan 0.000 0.519 451 T N -1.698 113.080 114.554 0.373 0.000 2.944 451 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 451 T C 0.100 174.980 174.700 0.301 0.000 1.010 451 T CA -0.045 62.239 62.100 0.307 0.000 1.025 451 T CB 1.916 70.898 68.868 0.191 0.000 1.079 451 T HN 0.366 nan 8.240 nan 0.000 0.516 452 D N 1.471 121.814 120.400 -0.095 0.000 2.551 452 D HA 0.142 4.781 4.640 -0.000 0.000 0.223 452 D C -0.446 175.889 176.300 0.057 0.000 1.144 452 D CA -0.476 53.222 54.000 -0.503 0.000 1.025 452 D CB -0.391 39.726 40.800 -1.140 0.000 1.085 452 D HN 0.684 nan 8.370 nan 0.000 0.506 453 D N 0.010 120.560 120.400 0.250 0.000 2.478 453 D HA 0.584 5.224 4.640 -0.000 0.000 0.263 453 D C 0.849 177.247 176.300 0.163 0.000 1.153 453 D CA -0.504 53.631 54.000 0.226 0.000 1.038 453 D CB 0.689 41.638 40.800 0.248 0.000 1.120 453 D HN 0.469 nan 8.370 nan 0.000 0.564 454 G N -1.968 106.881 108.800 0.080 0.000 2.690 454 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 454 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 454 G C -0.292 174.593 174.900 -0.026 0.000 1.277 454 G CA -0.569 44.542 45.100 0.017 0.000 0.799 454 G HN 0.998 nan 8.290 nan 0.000 0.613 455 V N 0.495 120.397 119.914 -0.020 0.000 2.624 455 V HA 0.181 4.301 4.120 -0.000 0.000 0.240 455 V C 1.136 177.292 176.094 0.103 0.000 1.041 455 V CA 0.423 62.732 62.300 0.016 0.000 1.237 455 V CB -0.558 31.311 31.823 0.078 0.000 1.155 455 V HN 0.811 nan 8.190 nan 0.000 0.479 456 V N 4.659 124.607 119.914 0.055 0.000 2.435 456 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 456 V C -0.181 176.027 176.094 0.190 0.000 1.030 456 V CA -0.640 61.746 62.300 0.144 0.000 0.881 456 V CB 2.246 34.140 31.823 0.118 0.000 0.983 456 V HN 0.917 nan 8.190 nan 0.000 0.445 457 W N 6.644 128.026 121.300 0.137 0.000 2.104 457 W HA 0.320 4.980 4.660 -0.000 0.000 0.291 457 W C 0.582 177.199 176.519 0.164 0.000 0.936 457 W CA -0.774 56.666 57.345 0.158 0.000 1.856 457 W CB 1.278 30.875 29.460 0.228 0.000 2.036 457 W HN 0.660 nan 8.180 nan 0.000 0.393 458 M N 1.451 121.079 119.600 0.046 0.000 2.270 458 M HA -0.402 4.078 4.480 -0.000 0.000 0.254 458 M C 1.618 177.982 176.300 0.107 0.000 1.072 458 M CA 2.537 57.857 55.300 0.033 0.000 1.077 458 M CB -0.684 31.884 32.600 -0.053 0.000 1.288 458 M HN 0.317 nan 8.290 nan 0.000 0.424 459 N N -1.805 116.949 118.700 0.090 0.000 2.493 459 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 459 N C 1.182 176.920 175.510 0.380 0.000 1.041 459 N CA 1.309 54.476 53.050 0.195 0.000 0.904 459 N CB -0.094 38.499 38.487 0.177 0.000 0.948 459 N HN 0.533 nan 8.380 nan 0.000 0.446 460 W N 0.101 121.556 121.300 0.258 0.000 3.097 460 W HA 0.265 4.924 4.660 -0.000 0.000 0.245 460 W C 0.522 177.084 176.519 0.071 0.000 1.120 460 W CA 0.256 57.697 57.345 0.160 0.000 1.468 460 W CB 0.708 30.265 29.460 0.162 0.000 0.851 460 W HN -0.344 nan 8.180 nan 0.000 0.692 461 K N 0.767 121.112 120.400 -0.091 0.000 2.589 461 K HA 0.392 4.712 4.320 -0.000 0.000 0.198 461 K C 0.444 176.992 176.600 -0.087 0.000 1.114 461 K CA 0.596 56.677 56.287 -0.343 0.000 1.070 461 K CB 0.800 32.961 32.500 -0.565 0.000 0.860 461 K HN 0.142 nan 8.250 nan 0.000 0.536 462 G N 1.054 109.847 108.800 -0.013 0.000 2.782 462 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.228 462 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.228 462 G C 0.513 175.380 174.900 -0.055 0.000 1.372 462 G CA -0.052 45.040 45.100 -0.013 0.000 0.862 462 G HN 0.047 nan 8.290 nan 0.000 0.547 463 S N -0.672 114.904 115.700 -0.208 0.000 2.527 463 S HA 0.095 4.565 4.470 -0.000 0.000 0.222 463 S C 0.712 174.769 174.600 -0.905 0.000 0.985 463 S CA 1.564 59.435 58.200 -0.547 0.000 0.921 463 S CB -0.130 62.594 63.200 -0.794 0.000 0.772 463 S HN 0.464 nan 8.310 nan 0.000 0.529 464 W N 0.684 121.890 121.300 -0.156 0.000 2.159 464 W HA 0.473 5.133 4.660 -0.000 0.000 0.375 464 W C -0.522 175.776 176.519 -0.369 0.000 0.794 464 W CA -0.712 56.283 57.345 -0.583 0.000 2.716 464 W CB 0.151 29.237 29.460 -0.623 0.000 1.583 464 W HN 0.065 nan 8.180 nan 0.000 0.702 465 Y N 1.202 121.548 120.300 0.077 0.000 2.331 465 Y HA 0.473 5.023 4.550 -0.000 0.000 0.326 465 Y C -0.317 175.750 175.900 0.278 0.000 1.020 465 Y CA -1.287 56.914 58.100 0.168 0.000 1.136 465 Y CB 1.524 39.990 38.460 0.009 0.000 1.157 465 Y HN -0.181 nan 8.280 nan 0.000 0.444 466 S N 7.392 123.083 115.700 -0.014 0.000 2.438 466 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 466 S C -0.200 174.469 174.600 0.116 0.000 1.141 466 S CA -0.918 57.296 58.200 0.024 0.000 1.080 466 S CB 0.095 63.212 63.200 -0.139 0.000 0.978 466 S HN 0.623 nan 8.310 nan 0.000 0.479 467 M N 4.164 123.943 119.600 0.297 0.000 2.250 467 M HA 0.172 4.652 4.480 -0.000 0.000 0.325 467 M C 1.582 178.044 176.300 0.269 0.000 1.084 467 M CA 0.277 55.802 55.300 0.374 0.000 1.161 467 M CB -0.142 32.650 32.600 0.319 0.000 1.481 467 M HN 0.810 nan 8.290 nan 0.000 0.449 468 R N 0.695 121.153 120.500 -0.069 0.000 2.200 468 R HA 0.057 4.396 4.340 -0.000 0.000 0.208 468 R C -0.092 176.072 176.300 -0.227 0.000 1.033 468 R CA 0.914 56.567 56.100 -0.744 0.000 1.000 468 R CB 0.693 29.915 30.300 -1.797 0.000 0.906 468 R HN 0.708 nan 8.270 nan 0.000 0.462 469 Q N 0.069 119.823 119.800 -0.076 0.000 2.377 469 Q HA 0.399 4.739 4.340 -0.000 0.000 0.279 469 Q C -1.797 174.216 176.000 0.022 0.000 1.049 469 Q CA -0.781 54.997 55.803 -0.041 0.000 0.825 469 Q CB 2.691 31.370 28.738 -0.099 0.000 1.401 469 Q HN 0.037 nan 8.270 nan 0.000 0.404 470 M N 1.701 121.300 119.600 -0.002 0.000 2.333 470 M HA 0.739 5.219 4.480 -0.000 0.000 0.286 470 M C -2.342 173.936 176.300 -0.038 0.000 1.113 470 M CA 0.007 55.316 55.300 0.016 0.000 0.959 470 M CB 2.150 34.796 32.600 0.075 0.000 1.776 470 M HN 0.704 nan 8.290 nan 0.000 0.492 471 A N 4.523 127.306 122.820 -0.061 0.000 2.569 471 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 471 A C -1.705 175.755 177.584 -0.207 0.000 1.136 471 A CA -0.765 51.193 52.037 -0.131 0.000 0.710 471 A CB 2.137 21.040 19.000 -0.162 0.000 1.303 471 A HN 0.970 nan 8.150 nan 0.000 0.413 472 M N 1.431 120.852 119.600 -0.299 0.000 2.098 472 M HA 0.382 4.862 4.480 -0.000 0.000 0.265 472 M C -1.605 174.447 176.300 -0.414 0.000 0.940 472 M CA -0.420 54.550 55.300 -0.551 0.000 1.007 472 M CB 1.115 33.399 32.600 -0.527 0.000 1.823 472 M HN 0.644 nan 8.290 nan 0.000 0.453 473 K N 2.625 122.777 120.400 -0.412 0.000 2.110 473 K HA 0.744 5.064 4.320 -0.000 0.000 0.263 473 K C -1.293 175.295 176.600 -0.021 0.000 0.975 473 K CA -0.449 55.732 56.287 -0.177 0.000 0.895 473 K CB 1.567 33.954 32.500 -0.188 0.000 1.060 473 K HN 0.456 nan 8.250 nan 0.000 0.448 474 L N 1.482 122.806 121.223 0.169 0.000 2.342 474 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 474 L C -0.896 176.193 176.870 0.365 0.000 1.008 474 L CA -0.286 54.665 54.840 0.184 0.000 0.818 474 L CB 1.680 43.722 42.059 -0.028 0.000 1.296 474 L HN 0.623 nan 8.230 nan 0.000 0.427 475 R N 3.920 124.578 120.500 0.263 0.000 2.594 475 R HA 0.409 4.749 4.340 -0.000 0.000 0.265 475 R C -2.404 173.860 176.300 -0.061 0.000 1.070 475 R CA -0.988 55.087 56.100 -0.041 0.000 0.909 475 R CB 2.321 32.110 30.300 -0.851 0.000 1.243 475 R HN 0.339 nan 8.270 nan 0.000 0.455 476 P HA -0.006 nan 4.420 nan 0.000 0.213 476 P C -0.539 176.681 177.300 -0.133 0.000 1.169 476 P CA 1.123 64.144 63.100 -0.131 0.000 0.885 476 P CB 0.477 32.033 31.700 -0.240 0.000 0.779 477 K N 0.000 120.264 120.400 -0.227 0.000 2.780 477 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 477 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 477 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543