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 3adw_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 203 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 203 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 204 L N 2.957 124.176 121.223 -0.006 0.000 2.307 204 L HA 0.678 5.017 4.340 -0.001 0.000 0.284 204 L C -0.640 176.228 176.870 -0.003 0.000 1.023 204 L CA -0.303 54.535 54.840 -0.004 0.000 0.810 204 L CB 1.514 43.572 42.059 -0.002 0.000 1.231 204 L HN 0.673 nan 8.230 nan 0.000 0.423 205 N N 1.502 120.201 118.700 -0.003 0.000 2.732 205 N HA 0.466 5.206 4.740 -0.001 0.000 0.259 205 N C -2.716 172.794 175.510 -0.000 0.000 1.402 205 N CA -1.672 51.377 53.050 -0.002 0.000 0.829 205 N CB 1.478 39.963 38.487 -0.003 0.000 1.495 205 N HN 0.055 nan 8.380 nan 0.000 0.511 206 P HA -0.161 nan 4.420 nan 0.000 0.217 206 P C 0.951 178.253 177.300 0.002 0.000 1.151 206 P CA 1.649 64.751 63.100 0.002 0.000 0.849 206 P CB 0.325 32.026 31.700 0.002 0.000 0.787 207 E N -0.315 119.885 120.200 0.000 0.000 2.006 207 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 207 E C 2.175 178.774 176.600 -0.000 0.000 0.993 207 E CA 1.922 58.322 56.400 0.000 0.000 0.808 207 E CB -1.409 28.290 29.700 -0.002 0.000 0.764 207 E HN 0.346 nan 8.360 nan 0.000 0.449 208 S N 1.152 116.850 115.700 -0.004 0.000 2.447 208 S HA 0.008 4.478 4.470 -0.001 0.000 0.233 208 S C 2.170 176.770 174.600 0.001 0.000 1.006 208 S CA 1.028 59.224 58.200 -0.006 0.000 0.957 208 S CB -0.184 63.009 63.200 -0.011 0.000 0.773 208 S HN 0.279 nan 8.310 nan 0.000 0.507 209 A N 2.365 125.187 122.820 0.003 0.000 1.902 209 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 209 A C 2.034 179.626 177.584 0.013 0.000 1.181 209 A CA 1.603 53.645 52.037 0.008 0.000 0.623 209 A CB -0.847 18.157 19.000 0.007 0.000 0.818 209 A HN 0.498 nan 8.150 nan 0.000 0.443 210 D N 0.059 120.466 120.400 0.011 0.000 2.144 210 D HA -0.102 4.538 4.640 -0.001 0.000 0.199 210 D C 1.941 178.254 176.300 0.022 0.000 0.984 210 D CA 1.025 55.033 54.000 0.014 0.000 0.834 210 D CB -0.252 40.554 40.800 0.010 0.000 0.955 210 D HN 0.460 nan 8.370 nan 0.000 0.465 211 L N 0.529 121.763 121.223 0.018 0.000 2.141 211 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 211 L C 2.466 179.355 176.870 0.033 0.000 1.094 211 L CA 0.767 55.621 54.840 0.023 0.000 0.763 211 L CB -0.174 41.889 42.059 0.008 0.000 0.908 211 L HN -0.095 nan 8.230 nan 0.000 0.437 212 R N 0.203 120.720 120.500 0.027 0.000 2.090 212 R HA 0.014 4.354 4.340 -0.001 0.000 0.228 212 R C 2.315 178.649 176.300 0.056 0.000 1.110 212 R CA 1.271 57.392 56.100 0.034 0.000 0.973 212 R CB -0.902 29.412 30.300 0.023 0.000 0.869 212 R HN 0.310 nan 8.270 nan 0.000 0.440 213 A N 1.363 124.215 122.820 0.054 0.000 1.902 213 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 213 A C 2.170 179.818 177.584 0.105 0.000 1.181 213 A CA 1.105 53.184 52.037 0.069 0.000 0.623 213 A CB -0.489 18.538 19.000 0.045 0.000 0.818 213 A HN 0.211 nan 8.150 nan 0.000 0.443 214 L N -0.212 121.067 121.223 0.093 0.000 2.046 214 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 214 L C 2.622 179.596 176.870 0.174 0.000 1.077 214 L CA 2.167 57.085 54.840 0.131 0.000 0.747 214 L CB -0.839 41.275 42.059 0.092 0.000 0.896 214 L HN 0.328 nan 8.230 nan 0.000 0.432 215 A N -0.493 122.403 122.820 0.127 0.000 1.902 215 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 215 A C 2.215 179.895 177.584 0.160 0.000 1.181 215 A CA 1.709 53.819 52.037 0.122 0.000 0.623 215 A CB -0.489 18.551 19.000 0.068 0.000 0.818 215 A HN 0.417 nan 8.150 nan 0.000 0.443 216 K N -0.610 119.886 120.400 0.159 0.000 2.026 216 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 216 K C 1.919 178.642 176.600 0.204 0.000 1.048 216 K CA 1.898 58.298 56.287 0.189 0.000 0.929 216 K CB -0.875 31.713 32.500 0.146 0.000 0.713 216 K HN 0.789 nan 8.250 nan 0.000 0.439 217 H N 1.299 120.441 119.070 0.119 0.000 2.319 217 H HA -0.020 4.536 4.556 -0.001 0.000 0.299 217 H C 2.029 177.448 175.328 0.151 0.000 1.092 217 H CA 1.778 57.889 56.048 0.105 0.000 1.302 217 H CB -0.303 29.500 29.762 0.070 0.000 1.373 217 H HN 0.028 nan 8.280 nan 0.000 0.497 218 L N -0.898 120.367 121.223 0.069 0.000 2.046 218 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 218 L C 2.314 179.358 176.870 0.291 0.000 1.077 218 L CA 1.411 56.336 54.840 0.140 0.000 0.747 218 L CB -0.629 41.588 42.059 0.263 0.000 0.896 218 L HN 0.340 nan 8.230 nan 0.000 0.432 219 Y N 1.172 121.526 120.300 0.089 0.000 2.145 219 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 219 Y C 2.276 178.257 175.900 0.134 0.000 1.145 219 Y CA 1.685 59.827 58.100 0.070 0.000 1.148 219 Y CB -0.521 37.950 38.460 0.018 0.000 0.981 219 Y HN 0.290 nan 8.280 nan 0.000 0.507 220 D N -1.009 119.399 120.400 0.013 0.000 2.104 220 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 220 D C 2.451 178.721 176.300 -0.051 0.000 0.994 220 D CA 2.021 55.962 54.000 -0.097 0.000 0.830 220 D CB -0.469 40.306 40.800 -0.042 0.000 0.959 220 D HN 0.304 nan 8.370 nan 0.000 0.452 221 S N -1.836 113.842 115.700 -0.037 0.000 2.399 221 S HA -0.221 4.249 4.470 -0.001 0.000 0.231 221 S C 2.026 176.756 174.600 0.217 0.000 1.022 221 S CA 1.087 59.295 58.200 0.013 0.000 0.983 221 S CB -0.766 62.351 63.200 -0.138 0.000 0.803 221 S HN 0.534 nan 8.310 nan 0.000 0.480 222 Y N 1.617 122.038 120.300 0.202 0.000 2.145 222 Y HA -0.023 4.527 4.550 -0.000 0.000 0.286 222 Y C 1.912 177.869 175.900 0.094 0.000 1.145 222 Y CA 1.904 60.097 58.100 0.154 0.000 1.148 222 Y CB -0.325 38.243 38.460 0.180 0.000 0.981 222 Y HN 0.283 nan 8.280 nan 0.000 0.507 223 I N 0.398 121.090 120.570 0.204 0.000 2.286 223 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 223 I C 2.112 178.197 176.117 -0.054 0.000 1.115 223 I CA 1.627 62.946 61.300 0.032 0.000 1.392 223 I CB -0.365 37.563 38.000 -0.121 0.000 1.065 223 I HN 0.217 nan 8.210 nan 0.000 0.418 224 K N 0.173 120.533 120.400 -0.066 0.000 2.217 224 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 224 K C 2.120 178.620 176.600 -0.167 0.000 1.051 224 K CA 1.215 57.446 56.287 -0.093 0.000 0.952 224 K CB -0.006 32.451 32.500 -0.072 0.000 0.736 224 K HN 0.169 nan 8.250 nan 0.000 0.453 225 S N 0.104 115.629 115.700 -0.292 0.000 2.458 225 S HA 0.112 4.582 4.470 -0.001 0.000 0.223 225 S C -0.016 174.141 174.600 -0.738 0.000 1.019 225 S CA 0.336 58.199 58.200 -0.561 0.000 0.937 225 S CB 0.158 62.878 63.200 -0.800 0.000 0.788 225 S HN 0.060 nan 8.310 nan 0.000 0.511 226 F N 1.586 121.370 119.950 -0.277 0.000 2.382 226 F HA 0.420 4.947 4.527 -0.001 0.000 0.361 226 F C -2.017 173.655 175.800 -0.214 0.000 1.109 226 F CA -2.610 55.200 58.000 -0.316 0.000 1.031 226 F CB 0.957 39.607 39.000 -0.584 0.000 1.234 226 F HN -0.088 nan 8.300 nan 0.000 0.445 227 P HA -0.157 nan 4.420 nan 0.000 0.216 227 P C 0.077 177.393 177.300 0.027 0.000 1.150 227 P CA 1.019 64.124 63.100 0.008 0.000 0.837 227 P CB 0.397 32.103 31.700 0.009 0.000 0.786 228 L N 0.553 121.795 121.223 0.033 0.000 2.313 228 L HA 0.323 4.662 4.340 -0.001 0.000 0.273 228 L C 0.275 177.162 176.870 0.028 0.000 1.028 228 L CA -0.628 54.235 54.840 0.038 0.000 0.871 228 L CB 0.018 42.103 42.059 0.044 0.000 1.242 228 L HN -0.102 nan 8.230 nan 0.000 0.434 229 T N 0.150 114.742 114.554 0.063 0.000 2.754 229 T HA 0.200 4.550 4.350 -0.001 0.000 0.286 229 T C 1.068 175.846 174.700 0.129 0.000 0.997 229 T CA -0.160 62.014 62.100 0.123 0.000 0.982 229 T CB 0.919 69.910 68.868 0.206 0.000 1.027 229 T HN 0.634 nan 8.240 nan 0.000 0.529 230 K N 0.169 120.675 120.400 0.177 0.000 2.097 230 K HA -0.006 4.314 4.320 -0.001 0.000 0.205 230 K C 2.467 179.137 176.600 0.118 0.000 1.050 230 K CA 1.043 57.413 56.287 0.138 0.000 0.938 230 K CB -0.846 31.742 32.500 0.146 0.000 0.718 230 K HN 0.704 nan 8.250 nan 0.000 0.442 231 A N 1.715 124.614 122.820 0.133 0.000 1.883 231 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 231 A C 2.070 179.706 177.584 0.087 0.000 1.186 231 A CA 2.002 54.102 52.037 0.105 0.000 0.624 231 A CB -0.535 18.539 19.000 0.124 0.000 0.822 231 A HN 0.402 nan 8.150 nan 0.000 0.444 232 K N -0.585 119.870 120.400 0.092 0.000 2.097 232 K HA 0.005 4.325 4.320 -0.001 0.000 0.205 232 K C 2.156 178.800 176.600 0.074 0.000 1.050 232 K CA 1.048 57.380 56.287 0.075 0.000 0.938 232 K CB -0.304 32.240 32.500 0.072 0.000 0.718 232 K HN 0.370 nan 8.250 nan 0.000 0.442 233 A N 1.647 124.517 122.820 0.084 0.000 1.877 233 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 233 A C 1.999 179.630 177.584 0.079 0.000 1.186 233 A CA 1.266 53.357 52.037 0.090 0.000 0.620 233 A CB -0.421 18.638 19.000 0.098 0.000 0.822 233 A HN 0.210 nan 8.150 nan 0.000 0.443 234 R N 0.034 120.578 120.500 0.072 0.000 2.120 234 R HA -0.011 4.329 4.340 -0.001 0.000 0.234 234 R C 2.287 178.610 176.300 0.039 0.000 1.123 234 R CA 1.368 57.501 56.100 0.056 0.000 0.975 234 R CB -1.625 28.706 30.300 0.051 0.000 0.866 234 R HN 0.536 nan 8.270 nan 0.000 0.446 235 A N 1.148 123.993 122.820 0.042 0.000 1.902 235 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 235 A C 2.329 179.925 177.584 0.021 0.000 1.181 235 A CA 1.258 53.313 52.037 0.030 0.000 0.623 235 A CB -0.477 18.545 19.000 0.036 0.000 0.818 235 A HN 0.206 nan 8.150 nan 0.000 0.443 236 I N -0.527 120.062 120.570 0.031 0.000 2.202 236 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 236 I C 2.402 178.511 176.117 -0.014 0.000 1.091 236 I CA 1.002 62.315 61.300 0.021 0.000 1.368 236 I CB -0.345 37.686 38.000 0.051 0.000 1.058 236 I HN 0.277 nan 8.210 nan 0.000 0.410 237 L N 0.430 121.649 121.223 -0.007 0.000 2.046 237 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 237 L C 2.441 179.267 176.870 -0.073 0.000 1.077 237 L CA 1.868 56.673 54.840 -0.058 0.000 0.747 237 L CB -0.958 41.107 42.059 0.010 0.000 0.896 237 L HN 0.411 nan 8.230 nan 0.000 0.432 238 T N -2.224 112.311 114.554 -0.031 0.000 3.427 238 T HA 0.053 4.403 4.350 -0.001 0.000 0.256 238 T C 1.408 176.084 174.700 -0.039 0.000 1.172 238 T CA 0.280 62.362 62.100 -0.030 0.000 1.018 238 T CB -0.849 68.013 68.868 -0.010 0.000 0.981 238 T HN 0.493 nan 8.240 nan 0.000 0.555 239 G N 2.667 111.433 108.800 -0.057 0.000 2.473 239 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.307 239 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.307 239 G C 0.843 175.724 174.900 -0.031 0.000 0.937 239 G CA 1.161 46.229 45.100 -0.054 0.000 0.947 239 G HN 0.844 nan 8.290 nan 0.000 0.513 240 K N -0.477 119.911 120.400 -0.019 0.000 1.965 240 K HA -0.013 4.307 4.320 -0.001 0.000 0.214 240 K C 1.784 178.380 176.600 -0.007 0.000 1.046 240 K CA 1.411 57.692 56.287 -0.011 0.000 0.944 240 K CB -0.990 31.508 32.500 -0.003 0.000 0.726 240 K HN 0.544 nan 8.250 nan 0.000 0.441 241 T N -1.025 113.528 114.554 -0.002 0.000 2.698 241 T HA 0.089 4.439 4.350 -0.001 0.000 0.295 241 T C 1.161 175.862 174.700 0.002 0.000 1.007 241 T CA 0.084 62.186 62.100 0.003 0.000 0.980 241 T CB 1.128 70.001 68.868 0.008 0.000 1.036 241 T HN 0.482 nan 8.240 nan 0.000 0.526 242 T N -3.309 111.248 114.554 0.006 0.000 3.010 242 T HA 0.150 4.500 4.350 -0.001 0.000 0.257 242 T C 1.014 175.722 174.700 0.013 0.000 1.020 242 T CA 0.242 62.346 62.100 0.007 0.000 0.938 242 T CB -0.054 68.817 68.868 0.006 0.000 1.049 242 T HN 0.774 nan 8.240 nan 0.000 0.522 243 D N 1.445 121.853 120.400 0.014 0.000 2.392 243 D HA 0.044 4.684 4.640 -0.001 0.000 0.206 243 D C 1.241 177.555 176.300 0.023 0.000 1.046 243 D CA 0.058 54.068 54.000 0.017 0.000 0.865 243 D CB 0.040 40.849 40.800 0.015 0.000 0.969 243 D HN 0.320 nan 8.370 nan 0.000 0.509 244 K N 0.599 121.013 120.400 0.023 0.000 2.399 244 K HA 0.199 4.519 4.320 -0.001 0.000 0.204 244 K C 0.016 176.636 176.600 0.034 0.000 1.023 244 K CA -0.206 56.100 56.287 0.031 0.000 1.127 244 K CB 1.005 33.522 32.500 0.028 0.000 0.856 244 K HN -0.132 nan 8.250 nan 0.000 0.514 245 S N 3.998 119.716 115.700 0.030 0.000 2.515 245 S HA 0.068 4.537 4.470 -0.001 0.000 0.285 245 S C -1.870 172.769 174.600 0.065 0.000 1.265 245 S CA -0.775 57.443 58.200 0.031 0.000 1.079 245 S CB 0.141 63.358 63.200 0.029 0.000 0.877 245 S HN 0.200 nan 8.310 nan 0.000 0.493 246 P HA 0.328 nan 4.420 nan 0.000 0.284 246 P C -0.727 176.677 177.300 0.173 0.000 1.258 246 P CA -0.693 62.491 63.100 0.140 0.000 0.824 246 P CB 0.619 32.413 31.700 0.157 0.000 1.038 247 F N 2.392 122.401 119.950 0.099 0.000 2.412 247 F HA 0.273 4.800 4.527 -0.001 0.000 0.348 247 F C -0.487 175.413 175.800 0.168 0.000 1.102 247 F CA -0.322 57.735 58.000 0.096 0.000 1.196 247 F CB 0.758 39.789 39.000 0.053 0.000 1.144 247 F HN -0.005 nan 8.300 nan 0.000 0.541 248 V N 8.003 127.573 119.914 -0.573 0.000 2.407 248 V HA 0.283 4.402 4.120 -0.001 0.000 0.278 248 V C 0.149 176.041 176.094 -0.336 0.000 1.037 248 V CA -0.639 61.543 62.300 -0.198 0.000 0.900 248 V CB 1.199 33.031 31.823 0.015 0.000 0.983 248 V HN 0.559 nan 8.190 nan 0.000 0.459 249 I N 6.436 126.966 120.570 -0.066 0.000 2.306 249 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 249 I C 0.258 176.222 176.117 -0.254 0.000 1.036 249 I CA -0.273 60.916 61.300 -0.184 0.000 1.221 249 I CB 0.587 38.550 38.000 -0.063 0.000 1.385 249 I HN 0.849 nan 8.210 nan 0.000 0.472 250 Y N 3.227 123.326 120.300 -0.334 0.000 2.527 250 Y HA 0.433 4.983 4.550 -0.001 0.000 0.247 250 Y C -0.273 175.428 175.900 -0.331 0.000 1.138 250 Y CA -0.816 57.139 58.100 -0.243 0.000 1.228 250 Y CB 0.109 38.519 38.460 -0.083 0.000 1.252 250 Y HN 0.528 nan 8.280 nan 0.000 0.531 251 D N -2.014 117.792 120.400 -0.990 0.000 2.779 251 D HA 0.127 4.766 4.640 -0.001 0.000 0.331 251 D C 0.454 176.419 176.300 -0.558 0.000 1.331 251 D CA -0.662 52.982 54.000 -0.593 0.000 0.866 251 D CB 0.354 40.993 40.800 -0.268 0.000 1.409 251 D HN -0.087 nan 8.370 nan 0.000 0.486 252 M N 0.404 119.925 119.600 -0.131 0.000 2.065 252 M HA -0.023 4.457 4.480 -0.001 0.000 0.259 252 M C 1.703 177.944 176.300 -0.099 0.000 1.069 252 M CA 2.067 57.345 55.300 -0.038 0.000 1.110 252 M CB -1.212 31.416 32.600 0.047 0.000 1.328 252 M HN 0.620 nan 8.290 nan 0.000 0.405 253 N N -0.779 117.852 118.700 -0.116 0.000 2.120 253 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 253 N C 1.472 176.923 175.510 -0.098 0.000 1.024 253 N CA 1.859 54.859 53.050 -0.083 0.000 0.852 253 N CB -0.136 38.316 38.487 -0.059 0.000 1.003 253 N HN 0.308 nan 8.380 nan 0.000 0.424 254 S N 0.258 115.806 115.700 -0.253 0.000 2.356 254 S HA -0.078 4.391 4.470 -0.001 0.000 0.223 254 S C 1.871 176.496 174.600 0.042 0.000 1.032 254 S CA 0.742 58.847 58.200 -0.159 0.000 1.005 254 S CB -0.459 62.361 63.200 -0.633 0.000 0.867 254 S HN 0.392 nan 8.310 nan 0.000 0.449 255 L N 1.029 122.177 121.223 -0.125 0.000 2.012 255 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 255 L C 2.506 179.420 176.870 0.072 0.000 1.073 255 L CA 1.621 56.459 54.840 -0.004 0.000 0.748 255 L CB -0.309 41.715 42.059 -0.058 0.000 0.891 255 L HN 0.393 nan 8.230 nan 0.000 0.431 256 M N -0.823 118.790 119.600 0.021 0.000 2.082 256 M HA -0.327 4.152 4.480 -0.001 0.000 0.258 256 M C 2.170 178.467 176.300 -0.004 0.000 1.069 256 M CA 2.112 57.425 55.300 0.020 0.000 1.102 256 M CB -0.033 32.569 32.600 0.003 0.000 1.336 256 M HN 0.303 nan 8.290 nan 0.000 0.404 257 M N -1.249 118.339 119.600 -0.019 0.000 2.492 257 M HA 0.013 4.493 4.480 -0.001 0.000 0.262 257 M C 2.015 178.101 176.300 -0.358 0.000 1.090 257 M CA 0.963 56.185 55.300 -0.129 0.000 1.110 257 M CB -0.474 32.090 32.600 -0.059 0.000 1.407 257 M HN 0.473 nan 8.290 nan 0.000 0.470 258 G N 0.469 109.152 108.800 -0.194 0.000 2.422 258 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 258 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 258 G C 1.291 175.984 174.900 -0.345 0.000 1.146 258 G CA 0.801 45.734 45.100 -0.278 0.000 0.769 258 G HN 0.541 nan 8.290 nan 0.000 0.547 259 E N 0.313 120.458 120.200 -0.092 0.000 2.209 259 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 259 E C 1.549 177.989 176.600 -0.267 0.000 0.993 259 E CA 1.358 57.687 56.400 -0.119 0.000 0.819 259 E CB 0.038 29.798 29.700 0.101 0.000 0.745 259 E HN 0.358 nan 8.360 nan 0.000 0.477 260 D N 0.175 120.413 120.400 -0.270 0.000 2.165 260 D HA -0.115 4.524 4.640 -0.001 0.000 0.213 260 D C 1.706 177.814 176.300 -0.319 0.000 0.983 260 D CA 0.660 54.510 54.000 -0.251 0.000 0.881 260 D CB -0.338 40.333 40.800 -0.215 0.000 1.028 260 D HN -0.031 nan 8.370 nan 0.000 0.457 261 K N 1.427 121.563 120.400 -0.440 0.000 1.968 261 K HA -0.076 4.244 4.320 -0.001 0.000 0.222 261 K C 1.379 177.763 176.600 -0.360 0.000 1.043 261 K CA 0.656 56.695 56.287 -0.413 0.000 0.991 261 K CB -0.784 31.334 32.500 -0.636 0.000 0.744 261 K HN 0.272 nan 8.250 nan 0.000 0.445 262 I N 2.015 122.331 120.570 -0.423 0.000 2.566 262 I HA 0.052 4.221 4.170 -0.001 0.000 0.286 262 I C -0.408 175.264 176.117 -0.741 0.000 1.060 262 I CA -0.692 60.377 61.300 -0.385 0.000 2.222 262 I CB -0.909 36.979 38.000 -0.188 0.000 1.534 262 I HN 0.060 nan 8.210 nan 0.000 0.987 263 K N 2.480 122.577 120.400 -0.506 0.000 2.548 263 K HA -0.024 4.295 4.320 -0.001 0.000 0.277 263 K C -1.157 175.190 176.600 -0.422 0.000 1.001 263 K CA 0.753 56.767 56.287 -0.453 0.000 1.102 263 K CB -0.267 32.101 32.500 -0.220 0.000 0.848 263 K HN 0.355 nan 8.250 nan 0.000 0.487 264 F N 2.505 122.452 119.950 -0.004 0.000 2.334 264 F HA 0.268 4.795 4.527 -0.001 0.000 0.367 264 F C 0.348 176.141 175.800 -0.012 0.000 1.115 264 F CA -1.021 56.987 58.000 0.012 0.000 1.116 264 F CB 1.398 40.416 39.000 0.029 0.000 1.230 264 F HN 0.435 nan 8.300 nan 0.000 0.484 265 K N 3.758 124.228 120.400 0.116 0.000 2.360 265 K HA -0.001 4.318 4.320 -0.001 0.000 0.225 265 K C -0.164 176.434 176.600 -0.003 0.000 1.246 265 K CA 0.206 56.489 56.287 -0.007 0.000 1.198 265 K CB -1.016 31.479 32.500 -0.007 0.000 1.348 265 K HN 0.763 nan 8.250 nan 0.000 0.232 266 H N 0.070 119.108 119.070 -0.053 0.000 2.713 266 H HA -0.193 4.363 4.556 -0.001 0.000 0.311 266 H C 1.221 176.303 175.328 -0.411 0.000 1.175 266 H CA -0.245 55.701 56.048 -0.171 0.000 1.143 266 H CB -0.441 29.208 29.762 -0.188 0.000 1.434 266 H HN 0.508 nan 8.280 nan 0.000 0.418 267 I N 0.626 121.112 120.570 -0.140 0.000 2.567 267 I HA -0.100 4.070 4.170 -0.001 0.000 0.257 267 I C 0.569 176.548 176.117 -0.229 0.000 1.184 267 I CA 1.838 63.006 61.300 -0.219 0.000 1.451 267 I CB -0.095 37.958 38.000 0.089 0.000 1.089 267 I HN 0.219 nan 8.210 nan 0.000 0.441 268 T N 3.714 118.154 114.554 -0.190 0.000 2.772 268 T HA 0.334 4.683 4.350 -0.001 0.000 0.288 268 T C -2.380 172.204 174.700 -0.193 0.000 0.994 268 T CA -1.136 60.879 62.100 -0.141 0.000 0.951 268 T CB 1.353 70.143 68.868 -0.131 0.000 0.933 268 T HN -0.031 nan 8.240 nan 0.000 0.447 269 P HA -0.100 nan 4.420 nan 0.000 0.262 269 P C 0.228 177.377 177.300 -0.252 0.000 1.151 269 P CA -0.053 62.956 63.100 -0.152 0.000 0.757 269 P CB 0.355 32.036 31.700 -0.031 0.000 0.754 270 L N 4.220 125.220 121.223 -0.373 0.000 2.827 270 L HA -0.145 4.195 4.340 -0.001 0.000 0.293 270 L C 0.666 177.397 176.870 -0.231 0.000 1.156 270 L CA 0.719 55.267 54.840 -0.487 0.000 1.145 270 L CB -0.252 41.584 42.059 -0.371 0.000 1.474 270 L HN 0.407 nan 8.230 nan 0.000 0.442 271 Q N 2.929 122.614 119.800 -0.193 0.000 2.093 271 Q HA 0.125 4.465 4.340 -0.001 0.000 0.217 271 Q C 0.492 176.445 176.000 -0.079 0.000 0.785 271 Q CA -0.016 55.725 55.803 -0.103 0.000 1.038 271 Q CB 0.618 29.311 28.738 -0.075 0.000 1.190 271 Q HN 0.804 nan 8.270 nan 0.000 0.468 272 E N 1.543 121.689 120.200 -0.091 0.000 3.440 272 E HA -0.252 4.098 4.350 -0.001 0.000 0.328 272 E C -0.267 176.316 176.600 -0.029 0.000 1.514 272 E CA 1.591 57.966 56.400 -0.041 0.000 1.926 272 E CB -0.502 29.184 29.700 -0.023 0.000 1.874 272 E HN 0.223 nan 8.360 nan 0.000 0.471 273 Q N 1.344 121.134 119.800 -0.016 0.000 2.641 273 Q HA 0.128 4.467 4.340 -0.001 0.000 0.225 273 Q C 0.320 176.306 176.000 -0.023 0.000 1.309 273 Q CA 0.941 56.736 55.803 -0.014 0.000 0.935 273 Q CB 1.048 29.782 28.738 -0.007 0.000 1.557 273 Q HN 0.418 nan 8.270 nan 0.000 0.563 274 S N 2.780 118.460 115.700 -0.033 0.000 2.571 274 S HA -0.135 4.335 4.470 -0.001 0.000 0.245 274 S C 0.623 175.200 174.600 -0.038 0.000 0.976 274 S CA 0.404 58.581 58.200 -0.038 0.000 0.954 274 S CB -0.292 62.880 63.200 -0.047 0.000 0.756 274 S HN 0.642 nan 8.310 nan 0.000 0.535 275 K N 1.268 121.649 120.400 -0.031 0.000 3.689 275 K HA -0.162 4.158 4.320 -0.001 0.000 0.276 275 K C -1.008 175.565 176.600 -0.045 0.000 0.932 275 K CA 0.880 57.150 56.287 -0.029 0.000 0.758 275 K CB -1.556 30.931 32.500 -0.023 0.000 1.500 275 K HN 0.601 nan 8.250 nan 0.000 0.448 276 E N 0.038 120.204 120.200 -0.057 0.000 4.242 276 E HA -0.033 4.317 4.350 -0.001 0.000 0.393 276 E C 0.178 176.708 176.600 -0.115 0.000 1.061 276 E CA 0.464 56.808 56.400 -0.094 0.000 0.783 276 E CB 0.372 29.995 29.700 -0.129 0.000 1.241 276 E HN -0.002 nan 8.360 nan 0.000 0.546 277 V N 3.991 123.848 119.914 -0.094 0.000 2.261 277 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 277 V C 1.998 177.982 176.094 -0.184 0.000 1.047 277 V CA 3.154 65.413 62.300 -0.069 0.000 1.015 277 V CB -0.286 31.547 31.823 0.016 0.000 0.642 277 V HN 0.741 nan 8.190 nan 0.000 0.446 278 A N 0.270 122.893 122.820 -0.327 0.000 1.917 278 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 278 A C 2.180 179.274 177.584 -0.817 0.000 1.182 278 A CA 2.325 53.976 52.037 -0.643 0.000 0.633 278 A CB -0.642 17.816 19.000 -0.903 0.000 0.819 278 A HN 0.546 nan 8.150 nan 0.000 0.448 279 I N -0.655 119.533 120.570 -0.637 0.000 2.202 279 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 279 I C 2.605 178.641 176.117 -0.134 0.000 1.091 279 I CA 1.367 62.434 61.300 -0.388 0.000 1.368 279 I CB -1.284 36.581 38.000 -0.225 0.000 1.058 279 I HN 0.361 nan 8.210 nan 0.000 0.410 280 R N 0.284 120.709 120.500 -0.125 0.000 2.073 280 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 280 R C 2.217 178.481 176.300 -0.060 0.000 1.134 280 R CA 1.216 57.273 56.100 -0.072 0.000 0.952 280 R CB -0.172 30.088 30.300 -0.068 0.000 0.850 280 R HN 0.235 nan 8.270 nan 0.000 0.433 281 I N 0.176 120.704 120.570 -0.069 0.000 2.163 281 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 281 I C 2.233 178.348 176.117 -0.003 0.000 1.085 281 I CA 1.363 62.639 61.300 -0.039 0.000 1.347 281 I CB -1.054 36.929 38.000 -0.027 0.000 1.044 281 I HN 0.075 nan 8.210 nan 0.000 0.408 282 F N 1.642 121.507 119.950 -0.142 0.000 2.069 282 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 282 F C 2.789 178.586 175.800 -0.005 0.000 1.113 282 F CA 1.966 59.923 58.000 -0.071 0.000 1.214 282 F CB -0.337 38.624 39.000 -0.065 0.000 0.978 282 F HN 0.040 nan 8.300 nan 0.000 0.474 283 Q N -0.044 119.842 119.800 0.143 0.000 2.226 283 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 283 Q C 2.359 178.375 176.000 0.027 0.000 0.975 283 Q CA 1.598 57.456 55.803 0.091 0.000 0.866 283 Q CB -0.749 28.042 28.738 0.088 0.000 0.915 283 Q HN 0.529 nan 8.270 nan 0.000 0.440 284 G N -0.809 107.983 108.800 -0.013 0.000 2.404 284 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.215 284 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.215 284 G C 1.406 176.318 174.900 0.021 0.000 1.174 284 G CA 0.950 46.047 45.100 -0.006 0.000 0.780 284 G HN 0.466 nan 8.290 nan 0.000 0.537 285 C N 0.254 119.512 119.300 -0.070 0.000 2.432 285 C HA 0.027 4.486 4.460 -0.001 0.000 0.280 285 C C 2.855 177.782 174.990 -0.106 0.000 1.353 285 C CA 0.539 59.504 59.018 -0.088 0.000 1.766 285 C CB -0.830 26.833 27.740 -0.127 0.000 1.924 285 C HN 0.491 nan 8.230 nan 0.000 0.509 286 Q N -0.133 119.585 119.800 -0.136 0.000 2.046 286 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 286 Q C 2.077 178.076 176.000 -0.003 0.000 0.975 286 Q CA 1.623 57.386 55.803 -0.067 0.000 0.836 286 Q CB -0.398 28.336 28.738 -0.007 0.000 0.896 286 Q HN 0.769 nan 8.270 nan 0.000 0.428 287 F N 1.502 121.427 119.950 -0.041 0.000 2.126 287 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 287 F C 2.311 178.077 175.800 -0.056 0.000 1.096 287 F CA 1.306 59.293 58.000 -0.021 0.000 1.255 287 F CB -0.050 38.957 39.000 0.012 0.000 0.997 287 F HN -0.107 nan 8.300 nan 0.000 0.479 288 R N 0.630 121.004 120.500 -0.211 0.000 2.081 288 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 288 R C 2.348 178.459 176.300 -0.315 0.000 1.131 288 R CA 1.582 57.510 56.100 -0.286 0.000 0.960 288 R CB -0.944 29.315 30.300 -0.069 0.000 0.856 288 R HN 0.354 nan 8.270 nan 0.000 0.436 289 S N 0.180 115.735 115.700 -0.241 0.000 2.368 289 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 289 S C 2.109 176.512 174.600 -0.328 0.000 1.030 289 S CA 1.367 59.416 58.200 -0.252 0.000 0.999 289 S CB -0.309 62.795 63.200 -0.159 0.000 0.844 289 S HN 0.086 nan 8.310 nan 0.000 0.459 290 V N 1.858 121.543 119.914 -0.382 0.000 2.295 290 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 290 V C 2.530 178.383 176.094 -0.401 0.000 1.049 290 V CA 2.057 64.086 62.300 -0.451 0.000 1.024 290 V CB -0.617 30.829 31.823 -0.629 0.000 0.648 290 V HN 0.543 nan 8.190 nan 0.000 0.447 291 E N 0.118 120.017 120.200 -0.502 0.000 2.077 291 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 291 E C 2.216 178.659 176.600 -0.262 0.000 0.989 291 E CA 1.345 57.496 56.400 -0.415 0.000 0.800 291 E CB -0.221 29.138 29.700 -0.568 0.000 0.746 291 E HN 0.573 nan 8.360 nan 0.000 0.452 292 A N 0.431 123.098 122.820 -0.255 0.000 1.933 292 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 292 A C 2.389 179.873 177.584 -0.167 0.000 1.175 292 A CA 1.281 53.215 52.037 -0.173 0.000 0.628 292 A CB -0.597 18.281 19.000 -0.202 0.000 0.814 292 A HN 0.228 nan 8.150 nan 0.000 0.444 293 V N 0.100 119.870 119.914 -0.239 0.000 2.332 293 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 293 V C 2.664 178.664 176.094 -0.157 0.000 1.055 293 V CA 2.350 64.515 62.300 -0.224 0.000 1.038 293 V CB -0.908 30.757 31.823 -0.263 0.000 0.651 293 V HN 0.661 nan 8.190 nan 0.000 0.450 294 Q N -0.429 119.274 119.800 -0.160 0.000 2.084 294 Q HA -0.268 4.072 4.340 -0.001 0.000 0.202 294 Q C 2.280 178.204 176.000 -0.126 0.000 0.978 294 Q CA 1.993 57.719 55.803 -0.127 0.000 0.844 294 Q CB -0.205 28.457 28.738 -0.126 0.000 0.898 294 Q HN 0.700 nan 8.270 nan 0.000 0.426 295 E N 0.610 120.732 120.200 -0.129 0.000 2.051 295 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 295 E C 1.965 178.442 176.600 -0.205 0.000 0.991 295 E CA 1.066 57.351 56.400 -0.192 0.000 0.799 295 E CB -0.096 29.542 29.700 -0.103 0.000 0.748 295 E HN 0.325 nan 8.360 nan 0.000 0.449 296 I N 0.851 121.428 120.570 0.011 0.000 2.286 296 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 296 I C 2.342 178.453 176.117 -0.011 0.000 1.115 296 I CA 1.078 62.444 61.300 0.110 0.000 1.392 296 I CB -0.388 37.649 38.000 0.062 0.000 1.065 296 I HN 0.130 nan 8.210 nan 0.000 0.418 297 T N -0.065 114.443 114.554 -0.076 0.000 2.708 297 T HA -0.244 4.106 4.350 -0.001 0.000 0.266 297 T C 1.830 176.468 174.700 -0.103 0.000 1.037 297 T CA 1.674 63.719 62.100 -0.091 0.000 1.146 297 T CB -0.245 68.582 68.868 -0.068 0.000 0.865 297 T HN 0.465 nan 8.240 nan 0.000 0.435 298 E N -0.279 119.852 120.200 -0.115 0.000 2.077 298 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 298 E C 2.040 178.559 176.600 -0.135 0.000 0.989 298 E CA 1.027 57.352 56.400 -0.125 0.000 0.800 298 E CB -0.243 29.361 29.700 -0.160 0.000 0.746 298 E HN 0.607 nan 8.360 nan 0.000 0.452 299 Y N 0.897 121.019 120.300 -0.297 0.000 2.145 299 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 299 Y C 2.138 177.935 175.900 -0.172 0.000 1.145 299 Y CA 1.692 59.641 58.100 -0.251 0.000 1.148 299 Y CB -0.752 37.572 38.460 -0.227 0.000 0.981 299 Y HN 0.141 nan 8.280 nan 0.000 0.507 300 A N 0.570 123.197 122.820 -0.322 0.000 1.917 300 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 300 A C 2.185 179.439 177.584 -0.550 0.000 1.182 300 A CA 2.282 53.940 52.037 -0.632 0.000 0.633 300 A CB -0.692 17.794 19.000 -0.856 0.000 0.819 300 A HN 0.566 nan 8.150 nan 0.000 0.448 301 K N 0.409 120.662 120.400 -0.245 0.000 2.281 301 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 301 K C 2.091 178.683 176.600 -0.013 0.000 1.046 301 K CA 1.469 57.763 56.287 0.012 0.000 0.938 301 K CB -0.195 32.322 32.500 0.028 0.000 0.737 301 K HN 0.682 nan 8.250 nan 0.000 0.458 302 S N 0.550 116.165 115.700 -0.142 0.000 2.527 302 S HA 0.046 4.516 4.470 -0.001 0.000 0.222 302 S C 0.778 175.389 174.600 0.018 0.000 0.985 302 S CA -0.171 57.994 58.200 -0.057 0.000 0.921 302 S CB -0.322 62.781 63.200 -0.163 0.000 0.772 302 S HN 0.109 nan 8.310 nan 0.000 0.529 303 I N 3.384 123.877 120.570 -0.128 0.000 2.505 303 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 303 I C -2.422 173.743 176.117 0.079 0.000 1.104 303 I CA -2.213 59.063 61.300 -0.039 0.000 1.387 303 I CB 0.319 38.252 38.000 -0.113 0.000 1.404 303 I HN -0.008 nan 8.210 nan 0.000 0.528 304 P HA -0.046 nan 4.420 nan 0.000 0.260 304 P C 0.896 178.231 177.300 0.057 0.000 1.172 304 P CA 0.933 64.047 63.100 0.022 0.000 0.760 304 P CB 0.503 32.184 31.700 -0.031 0.000 0.773 305 G N 2.843 111.673 108.800 0.049 0.000 2.253 305 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.251 305 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.251 305 G C 0.884 175.816 174.900 0.054 0.000 0.998 305 G CA 0.245 45.368 45.100 0.039 0.000 0.621 305 G HN 0.498 nan 8.290 nan 0.000 0.524 306 F N 2.299 122.237 119.950 -0.020 0.000 2.069 306 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 306 F C 2.726 178.515 175.800 -0.019 0.000 1.113 306 F CA 3.265 61.252 58.000 -0.020 0.000 1.214 306 F CB -0.358 38.623 39.000 -0.033 0.000 0.978 306 F HN 0.521 nan 8.300 nan 0.000 0.474 307 V N -1.238 118.685 119.914 0.016 0.000 3.305 307 V HA -0.125 3.995 4.120 -0.001 0.000 0.269 307 V C 1.433 177.453 176.094 -0.124 0.000 1.157 307 V CA 1.799 64.052 62.300 -0.078 0.000 1.157 307 V CB -1.074 30.779 31.823 0.050 0.000 0.772 307 V HN 0.405 nan 8.190 nan 0.000 0.498 308 N N 0.652 119.288 118.700 -0.107 0.000 2.412 308 N HA 0.248 4.987 4.740 -0.001 0.000 0.184 308 N C 0.647 176.087 175.510 -0.118 0.000 1.101 308 N CA 0.238 53.236 53.050 -0.087 0.000 0.881 308 N CB 0.234 38.691 38.487 -0.049 0.000 0.969 308 N HN 0.481 nan 8.380 nan 0.000 0.459 309 L N 0.869 121.975 121.223 -0.194 0.000 2.466 309 L HA 0.095 4.435 4.340 -0.001 0.000 0.257 309 L C 1.041 177.805 176.870 -0.176 0.000 1.189 309 L CA -0.561 54.165 54.840 -0.190 0.000 0.813 309 L CB 0.377 42.275 42.059 -0.269 0.000 1.118 309 L HN 0.045 nan 8.230 nan 0.000 0.471 310 D N 0.852 121.176 120.400 -0.126 0.000 2.533 310 D HA -0.100 4.539 4.640 -0.001 0.000 0.236 310 D C 0.881 177.111 176.300 -0.117 0.000 1.137 310 D CA -0.042 53.901 54.000 -0.096 0.000 0.867 310 D CB 1.032 41.792 40.800 -0.065 0.000 1.170 310 D HN 0.400 nan 8.370 nan 0.000 0.474 311 L N 5.305 126.474 121.223 -0.090 0.000 2.043 311 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 311 L C 1.722 178.556 176.870 -0.060 0.000 1.075 311 L CA 2.013 56.804 54.840 -0.080 0.000 0.752 311 L CB -0.544 41.486 42.059 -0.047 0.000 0.891 311 L HN 0.507 nan 8.230 nan 0.000 0.432 312 N N -0.780 117.896 118.700 -0.040 0.000 2.188 312 N HA -0.164 4.575 4.740 -0.001 0.000 0.184 312 N C 1.380 176.883 175.510 -0.010 0.000 1.018 312 N CA 1.347 54.388 53.050 -0.016 0.000 0.858 312 N CB -0.206 38.277 38.487 -0.007 0.000 0.989 312 N HN 0.377 nan 8.380 nan 0.000 0.426 313 D N 0.533 120.911 120.400 -0.038 0.000 2.144 313 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 313 D C 1.811 178.089 176.300 -0.036 0.000 0.978 313 D CA 0.766 54.748 54.000 -0.030 0.000 0.833 313 D CB -0.211 40.555 40.800 -0.056 0.000 0.961 313 D HN 0.344 nan 8.370 nan 0.000 0.470 314 Q N 0.154 119.873 119.800 -0.135 0.000 2.061 314 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 314 Q C 2.308 178.374 176.000 0.112 0.000 0.984 314 Q CA 1.076 56.771 55.803 -0.180 0.000 0.846 314 Q CB -0.017 28.531 28.738 -0.317 0.000 0.902 314 Q HN 0.165 nan 8.270 nan 0.000 0.421 315 V N 0.314 120.264 119.914 0.060 0.000 2.343 315 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 315 V C 2.198 178.352 176.094 0.100 0.000 1.051 315 V CA 2.122 64.469 62.300 0.078 0.000 1.036 315 V CB -0.805 31.042 31.823 0.040 0.000 0.654 315 V HN 0.439 nan 8.190 nan 0.000 0.451 316 T N 0.519 115.140 114.554 0.111 0.000 2.708 316 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 316 T C 1.901 176.747 174.700 0.244 0.000 1.037 316 T CA 1.584 63.795 62.100 0.185 0.000 1.146 316 T CB -0.321 68.641 68.868 0.157 0.000 0.865 316 T HN 0.292 nan 8.240 nan 0.000 0.435 317 L N 0.310 121.655 121.223 0.203 0.000 2.079 317 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 317 L C 2.484 179.468 176.870 0.189 0.000 1.081 317 L CA 1.155 56.129 54.840 0.223 0.000 0.752 317 L CB -0.567 41.678 42.059 0.311 0.000 0.896 317 L HN 0.267 nan 8.230 nan 0.000 0.433 318 L N -0.320 121.009 121.223 0.175 0.000 2.072 318 L HA -0.199 4.140 4.340 -0.001 0.000 0.205 318 L C 2.719 179.596 176.870 0.011 0.000 1.079 318 L CA 1.104 55.986 54.840 0.069 0.000 0.752 318 L CB -0.470 41.630 42.059 0.068 0.000 0.906 318 L HN 0.256 nan 8.230 nan 0.000 0.436 319 K N -0.032 120.376 120.400 0.013 0.000 2.074 319 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 319 K C 1.951 178.440 176.600 -0.186 0.000 1.048 319 K CA 1.961 58.178 56.287 -0.116 0.000 0.926 319 K CB -0.167 32.238 32.500 -0.158 0.000 0.713 319 K HN 0.235 nan 8.250 nan 0.000 0.444 320 Y N -1.059 119.244 120.300 0.006 0.000 2.510 320 Y HA 0.156 4.705 4.550 -0.001 0.000 0.273 320 Y C 2.230 178.125 175.900 -0.008 0.000 1.119 320 Y CA 0.647 58.753 58.100 0.009 0.000 1.286 320 Y CB 0.459 38.929 38.460 0.016 0.000 1.061 320 Y HN 0.205 nan 8.280 nan 0.000 0.542 321 G N -1.175 107.688 108.800 0.104 0.000 2.595 321 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.213 321 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.213 321 G C 1.675 176.529 174.900 -0.076 0.000 1.141 321 G CA 0.478 45.587 45.100 0.014 0.000 0.806 321 G HN 0.175 nan 8.290 nan 0.000 0.530 322 V N 0.968 120.814 119.914 -0.114 0.000 2.252 322 V HA -0.285 3.835 4.120 -0.001 0.000 0.249 322 V C 2.524 178.379 176.094 -0.398 0.000 1.056 322 V CA 2.487 64.639 62.300 -0.247 0.000 1.022 322 V CB -0.617 31.027 31.823 -0.299 0.000 0.641 322 V HN 0.498 nan 8.190 nan 0.000 0.445 323 H N -0.541 118.339 119.070 -0.315 0.000 2.423 323 H HA -0.086 4.469 4.556 -0.001 0.000 0.297 323 H C 2.322 177.292 175.328 -0.597 0.000 1.075 323 H CA 1.510 57.242 56.048 -0.527 0.000 1.342 323 H CB 0.010 29.540 29.762 -0.386 0.000 1.395 323 H HN 0.526 nan 8.280 nan 0.000 0.530 324 E N 0.183 120.272 120.200 -0.186 0.000 2.110 324 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 324 E C 1.898 178.371 176.600 -0.212 0.000 0.988 324 E CA 1.070 57.388 56.400 -0.138 0.000 0.804 324 E CB 0.012 29.666 29.700 -0.078 0.000 0.745 324 E HN 0.486 nan 8.360 nan 0.000 0.458 325 I N 0.754 121.180 120.570 -0.240 0.000 2.252 325 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 325 I C 2.321 178.278 176.117 -0.268 0.000 1.102 325 I CA 0.837 62.001 61.300 -0.228 0.000 1.385 325 I CB -0.161 37.726 38.000 -0.189 0.000 1.064 325 I HN 0.116 nan 8.210 nan 0.000 0.414 326 I N 0.043 120.380 120.570 -0.388 0.000 2.208 326 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 326 I C 2.391 178.337 176.117 -0.285 0.000 1.097 326 I CA 1.945 62.999 61.300 -0.411 0.000 1.363 326 I CB -0.408 37.227 38.000 -0.608 0.000 1.051 326 I HN 0.215 nan 8.210 nan 0.000 0.413 327 Y N 0.162 120.357 120.300 -0.176 0.000 2.242 327 Y HA -0.211 4.338 4.550 -0.001 0.000 0.291 327 Y C 2.848 178.685 175.900 -0.106 0.000 1.137 327 Y CA 0.935 58.926 58.100 -0.181 0.000 1.181 327 Y CB -0.540 37.733 38.460 -0.311 0.000 0.989 327 Y HN 0.117 nan 8.280 nan 0.000 0.527 328 T N 0.444 114.988 114.554 -0.018 0.000 2.708 328 T HA -0.210 4.139 4.350 -0.001 0.000 0.266 328 T C 1.802 176.490 174.700 -0.019 0.000 1.037 328 T CA 1.610 63.676 62.100 -0.056 0.000 1.146 328 T CB -0.298 68.561 68.868 -0.015 0.000 0.865 328 T HN 0.307 nan 8.240 nan 0.000 0.435 329 M N 0.299 119.867 119.600 -0.054 0.000 2.319 329 M HA 0.079 4.559 4.480 -0.001 0.000 0.265 329 M C 2.206 178.490 176.300 -0.026 0.000 1.068 329 M CA 0.780 56.038 55.300 -0.069 0.000 1.118 329 M CB -0.392 32.061 32.600 -0.246 0.000 1.395 329 M HN 0.150 nan 8.290 nan 0.000 0.435 330 L N 1.055 122.272 121.223 -0.011 0.000 2.131 330 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 330 L C 2.493 179.388 176.870 0.042 0.000 1.092 330 L CA 1.764 56.611 54.840 0.010 0.000 0.759 330 L CB -0.748 41.331 42.059 0.033 0.000 0.903 330 L HN 0.194 nan 8.230 nan 0.000 0.435 331 A N -1.433 121.439 122.820 0.088 0.000 1.972 331 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 331 A C 2.358 180.015 177.584 0.122 0.000 1.169 331 A CA 1.823 53.923 52.037 0.104 0.000 0.635 331 A CB -0.840 18.224 19.000 0.107 0.000 0.810 331 A HN 0.534 nan 8.150 nan 0.000 0.446 332 S N -0.160 115.612 115.700 0.120 0.000 2.419 332 S HA -0.031 4.438 4.470 -0.001 0.000 0.233 332 S C 1.376 176.042 174.600 0.110 0.000 1.016 332 S CA 1.224 59.495 58.200 0.119 0.000 0.974 332 S CB -0.286 62.977 63.200 0.105 0.000 0.786 332 S HN 0.566 nan 8.310 nan 0.000 0.492 333 L N 0.019 121.301 121.223 0.099 0.000 2.607 333 L HA 0.329 4.668 4.340 -0.001 0.000 0.228 333 L C 0.214 177.188 176.870 0.173 0.000 1.123 333 L CA 0.141 55.055 54.840 0.123 0.000 0.890 333 L CB -0.382 41.731 42.059 0.091 0.000 1.103 333 L HN 0.260 nan 8.230 nan 0.000 0.468 334 M N 0.570 120.270 119.600 0.167 0.000 2.664 334 M HA 0.377 4.856 4.480 -0.001 0.000 0.314 334 M C -0.780 175.681 176.300 0.269 0.000 1.200 334 M CA -0.598 54.851 55.300 0.248 0.000 0.916 334 M CB 2.142 34.843 32.600 0.169 0.000 1.717 334 M HN 0.010 nan 8.290 nan 0.000 0.470 335 N N -0.152 118.758 118.700 0.351 0.000 2.697 335 N HA 0.330 5.070 4.740 -0.001 0.000 0.272 335 N C -0.349 175.324 175.510 0.271 0.000 1.381 335 N CA -1.168 52.035 53.050 0.255 0.000 0.797 335 N CB 0.599 39.212 38.487 0.211 0.000 1.523 335 N HN 0.651 nan 8.380 nan 0.000 0.518 336 K N -1.334 119.164 120.400 0.164 0.000 2.360 336 K HA -0.104 4.215 4.320 -0.001 0.000 0.201 336 K C -0.425 176.174 176.600 -0.002 0.000 1.046 336 K CA 1.503 57.845 56.287 0.091 0.000 0.940 336 K CB -0.190 32.341 32.500 0.051 0.000 0.748 336 K HN 0.441 nan 8.250 nan 0.000 0.465 337 D N 0.343 120.797 120.400 0.091 0.000 2.389 337 D HA 0.153 4.792 4.640 -0.001 0.000 0.206 337 D C 0.760 177.097 176.300 0.060 0.000 1.055 337 D CA 0.790 54.834 54.000 0.074 0.000 0.856 337 D CB 1.153 42.059 40.800 0.175 0.000 0.957 337 D HN 0.450 nan 8.370 nan 0.000 0.509 338 G N -0.331 108.565 108.800 0.160 0.000 2.321 338 G HA2 0.363 4.323 3.960 -0.001 0.000 0.296 338 G HA3 0.363 4.323 3.960 -0.001 0.000 0.296 338 G C -2.110 172.885 174.900 0.160 0.000 1.287 338 G CA -0.391 44.614 45.100 -0.159 0.000 0.846 338 G HN 0.022 nan 8.290 nan 0.000 0.508 339 V N 0.222 120.020 119.914 -0.192 0.000 2.709 339 V HA 0.706 4.825 4.120 -0.001 0.000 0.308 339 V C -0.327 175.793 176.094 0.043 0.000 1.062 339 V CA -0.888 61.449 62.300 0.063 0.000 0.901 339 V CB 1.534 33.384 31.823 0.045 0.000 1.003 339 V HN 0.791 nan 8.190 nan 0.000 0.425 340 L N 7.010 128.383 121.223 0.251 0.000 2.426 340 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 340 L C 0.117 177.095 176.870 0.179 0.000 1.169 340 L CA 0.167 55.179 54.840 0.286 0.000 0.836 340 L CB 0.900 43.115 42.059 0.260 0.000 1.112 340 L HN 0.700 nan 8.230 nan 0.000 0.465 341 I N -0.873 119.819 120.570 0.202 0.000 3.174 341 I HA 0.472 4.642 4.170 -0.001 0.000 0.313 341 I C 0.325 176.579 176.117 0.229 0.000 1.155 341 I CA -0.946 60.464 61.300 0.182 0.000 0.977 341 I CB 1.986 40.089 38.000 0.171 0.000 1.248 341 I HN 0.564 nan 8.210 nan 0.000 0.453 342 S N 2.051 117.892 115.700 0.234 0.000 3.524 342 S HA -0.213 4.257 4.470 -0.001 0.000 0.377 342 S C 0.592 175.307 174.600 0.190 0.000 0.949 342 S CA 1.470 59.831 58.200 0.269 0.000 1.264 342 S CB -1.551 61.894 63.200 0.409 0.000 0.918 342 S HN 1.048 nan 8.310 nan 0.000 0.517 343 E N -1.185 119.105 120.200 0.150 0.000 2.539 343 E HA -0.287 4.063 4.350 -0.001 0.000 0.253 343 E C 1.064 177.734 176.600 0.116 0.000 1.145 343 E CA 1.020 57.489 56.400 0.115 0.000 0.738 343 E CB -1.718 28.041 29.700 0.099 0.000 1.308 343 E HN 1.857 nan 8.360 nan 0.000 0.409 344 G N -0.704 108.182 108.800 0.142 0.000 2.195 344 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.246 344 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.246 344 G C 0.652 175.645 174.900 0.154 0.000 0.984 344 G CA 0.488 45.676 45.100 0.147 0.000 0.633 344 G HN 0.402 nan 8.290 nan 0.000 0.525 345 Q N 0.068 119.961 119.800 0.154 0.000 2.230 345 Q HA 0.275 4.614 4.340 -0.001 0.000 0.202 345 Q C 1.599 177.722 176.000 0.206 0.000 0.963 345 Q CA 0.981 56.870 55.803 0.143 0.000 0.866 345 Q CB 0.176 28.974 28.738 0.099 0.000 0.931 345 Q HN 0.660 nan 8.270 nan 0.000 0.452 346 G N -0.352 108.607 108.800 0.265 0.000 2.600 346 G HA2 0.530 4.490 3.960 -0.001 0.000 0.303 346 G HA3 0.530 4.490 3.960 -0.001 0.000 0.303 346 G C -1.858 173.264 174.900 0.370 0.000 1.253 346 G CA -0.520 44.785 45.100 0.340 0.000 0.974 346 G HN 0.103 nan 8.290 nan 0.000 0.483 347 F N 0.820 120.875 119.950 0.175 0.000 2.617 347 F HA 0.611 5.137 4.527 -0.001 0.000 0.325 347 F C -0.532 175.358 175.800 0.151 0.000 1.179 347 F CA -1.047 57.041 58.000 0.146 0.000 0.965 347 F CB 2.060 41.120 39.000 0.100 0.000 1.232 347 F HN 0.420 nan 8.300 nan 0.000 0.461 348 M N 6.746 126.187 119.600 -0.266 0.000 2.129 348 M HA 0.328 4.808 4.480 -0.001 0.000 0.348 348 M C -0.109 175.992 176.300 -0.331 0.000 1.116 348 M CA -0.489 54.730 55.300 -0.136 0.000 1.022 348 M CB 1.175 33.822 32.600 0.079 0.000 1.599 348 M HN 0.791 nan 8.290 nan 0.000 0.449 349 T N 1.319 115.788 114.554 -0.141 0.000 2.926 349 T HA 0.147 4.497 4.350 -0.001 0.000 0.307 349 T C 0.985 175.666 174.700 -0.032 0.000 1.059 349 T CA -0.317 61.725 62.100 -0.097 0.000 1.122 349 T CB 0.990 69.921 68.868 0.106 0.000 0.972 349 T HN 0.940 nan 8.240 nan 0.000 0.545 350 R N 0.834 121.200 120.500 -0.224 0.000 2.081 350 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 350 R C 2.110 178.320 176.300 -0.149 0.000 1.131 350 R CA 1.396 57.225 56.100 -0.451 0.000 0.960 350 R CB -0.157 29.604 30.300 -0.898 0.000 0.856 350 R HN 0.748 nan 8.270 nan 0.000 0.436 351 E N 0.081 120.251 120.200 -0.050 0.000 2.077 351 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 351 E C 1.660 178.325 176.600 0.107 0.000 0.989 351 E CA 0.972 57.389 56.400 0.028 0.000 0.800 351 E CB -0.399 29.334 29.700 0.055 0.000 0.746 351 E HN 0.311 nan 8.360 nan 0.000 0.452 352 F N 1.457 121.423 119.950 0.026 0.000 2.095 352 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 352 F C 2.171 178.004 175.800 0.054 0.000 1.104 352 F CA 1.191 59.219 58.000 0.048 0.000 1.232 352 F CB -0.466 38.565 39.000 0.051 0.000 0.987 352 F HN -0.075 nan 8.300 nan 0.000 0.475 353 L N 0.184 121.367 121.223 -0.067 0.000 2.131 353 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 353 L C 2.484 179.329 176.870 -0.042 0.000 1.092 353 L CA 1.535 56.316 54.840 -0.098 0.000 0.759 353 L CB -0.604 41.544 42.059 0.148 0.000 0.903 353 L HN 0.129 nan 8.230 nan 0.000 0.435 354 K N -0.215 120.182 120.400 -0.005 0.000 2.366 354 K HA -0.080 4.239 4.320 -0.001 0.000 0.198 354 K C 1.633 178.232 176.600 -0.002 0.000 1.044 354 K CA 1.185 57.485 56.287 0.021 0.000 0.973 354 K CB 0.187 32.695 32.500 0.012 0.000 0.767 354 K HN 0.314 nan 8.250 nan 0.000 0.475 355 S N -0.499 115.168 115.700 -0.055 0.000 2.593 355 S HA 0.151 4.621 4.470 -0.001 0.000 0.236 355 S C 1.422 175.965 174.600 -0.094 0.000 0.991 355 S CA -0.495 57.679 58.200 -0.043 0.000 0.963 355 S CB -0.047 63.149 63.200 -0.006 0.000 0.865 355 S HN 0.160 nan 8.310 nan 0.000 0.488 356 L N 0.824 121.960 121.223 -0.145 0.000 1.933 356 L HA 0.099 4.438 4.340 -0.001 0.000 0.220 356 L C 1.355 178.205 176.870 -0.033 0.000 1.078 356 L CA 1.411 56.156 54.840 -0.159 0.000 0.773 356 L CB -0.192 41.790 42.059 -0.128 0.000 0.890 356 L HN 0.495 nan 8.230 nan 0.000 0.434 357 R N -2.134 118.413 120.500 0.077 0.000 3.513 357 R HA 0.030 4.369 4.340 -0.001 0.000 0.243 357 R C 0.378 176.770 176.300 0.153 0.000 1.033 357 R CA -0.588 55.583 56.100 0.118 0.000 1.083 357 R CB 0.665 31.053 30.300 0.146 0.000 1.246 357 R HN -0.152 nan 8.270 nan 0.000 0.526 358 K N 1.778 122.225 120.400 0.079 0.000 2.413 358 K HA -0.254 4.065 4.320 -0.001 0.000 0.205 358 K C -1.208 175.402 176.600 0.017 0.000 0.830 358 K CA 2.629 58.939 56.287 0.038 0.000 0.991 358 K CB -1.797 30.711 32.500 0.014 0.000 1.171 358 K HN 0.500 nan 8.250 nan 0.000 0.553 359 P HA -0.056 nan 4.420 nan 0.000 0.213 359 P C 1.665 178.905 177.300 -0.100 0.000 1.170 359 P CA 1.285 64.252 63.100 -0.222 0.000 0.889 359 P CB -0.174 31.153 31.700 -0.621 0.000 0.782 360 F N -0.296 119.678 119.950 0.040 0.000 2.259 360 F HA 0.113 4.640 4.527 -0.001 0.000 0.298 360 F C 2.504 178.410 175.800 0.177 0.000 1.088 360 F CA 1.118 59.138 58.000 0.033 0.000 1.358 360 F CB -1.948 36.955 39.000 -0.161 0.000 1.040 360 F HN -0.091 nan 8.300 nan 0.000 0.505 361 G N -0.272 108.690 108.800 0.271 0.000 2.516 361 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.221 361 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.221 361 G C 1.093 176.099 174.900 0.176 0.000 1.107 361 G CA 1.247 46.444 45.100 0.163 0.000 0.747 361 G HN 0.299 nan 8.290 nan 0.000 0.567 362 D N -0.849 119.684 120.400 0.221 0.000 2.398 362 D HA 0.107 4.747 4.640 -0.001 0.000 0.210 362 D C 1.542 177.932 176.300 0.150 0.000 1.094 362 D CA -0.362 53.721 54.000 0.139 0.000 0.839 362 D CB 0.047 40.867 40.800 0.034 0.000 0.963 362 D HN 0.241 nan 8.370 nan 0.000 0.506 363 F N 1.033 121.044 119.950 0.101 0.000 2.134 363 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 363 F C 2.334 178.211 175.800 0.129 0.000 1.097 363 F CA 1.084 59.169 58.000 0.142 0.000 1.264 363 F CB -0.103 39.046 39.000 0.248 0.000 1.001 363 F HN -0.068 nan 8.300 nan 0.000 0.479 364 M N -1.087 118.702 119.600 0.315 0.000 2.394 364 M HA -0.032 4.448 4.480 -0.001 0.000 0.266 364 M C 2.018 178.469 176.300 0.251 0.000 1.098 364 M CA 0.765 56.193 55.300 0.213 0.000 1.149 364 M CB -0.999 31.755 32.600 0.255 0.000 1.369 364 M HN 0.012 nan 8.290 nan 0.000 0.450 365 E N 0.784 121.161 120.200 0.295 0.000 2.136 365 E HA -0.209 4.141 4.350 -0.001 0.000 0.208 365 E C -0.585 176.138 176.600 0.204 0.000 1.035 365 E CA 1.865 58.435 56.400 0.284 0.000 0.838 365 E CB -1.763 28.027 29.700 0.150 0.000 0.748 365 E HN 0.307 nan 8.360 nan 0.000 0.459 366 P HA -0.133 nan 4.420 nan 0.000 0.218 366 P C 1.209 178.522 177.300 0.022 0.000 1.148 366 P CA 1.526 64.641 63.100 0.026 0.000 0.822 366 P CB 0.039 31.701 31.700 -0.062 0.000 0.784 367 K N -1.173 119.200 120.400 -0.045 0.000 2.025 367 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 367 K C 2.017 178.629 176.600 0.020 0.000 1.049 367 K CA 1.382 57.606 56.287 -0.106 0.000 0.933 367 K CB -1.349 30.997 32.500 -0.258 0.000 0.714 367 K HN 0.200 nan 8.250 nan 0.000 0.438 368 F N 2.293 122.293 119.950 0.082 0.000 2.102 368 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 368 F C 2.420 178.266 175.800 0.078 0.000 1.105 368 F CA 1.325 59.373 58.000 0.080 0.000 1.239 368 F CB -0.488 38.550 39.000 0.062 0.000 0.991 368 F HN 0.165 nan 8.300 nan 0.000 0.474 369 E N -0.606 119.758 120.200 0.273 0.000 2.058 369 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 369 E C 2.112 178.814 176.600 0.169 0.000 0.997 369 E CA 1.639 58.147 56.400 0.180 0.000 0.801 369 E CB -0.541 29.243 29.700 0.140 0.000 0.746 369 E HN 0.406 nan 8.360 nan 0.000 0.450 370 F N 1.695 121.676 119.950 0.052 0.000 2.075 370 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 370 F C 2.267 178.128 175.800 0.102 0.000 1.113 370 F CA 1.573 59.601 58.000 0.045 0.000 1.218 370 F CB -0.672 38.311 39.000 -0.029 0.000 0.984 370 F HN -0.051 nan 8.300 nan 0.000 0.472 371 A N 0.351 123.112 122.820 -0.099 0.000 1.903 371 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 371 A C 2.346 179.891 177.584 -0.065 0.000 1.191 371 A CA 2.526 54.483 52.037 -0.133 0.000 0.638 371 A CB -1.578 17.459 19.000 0.061 0.000 0.823 371 A HN 0.344 nan 8.150 nan 0.000 0.451 372 V N -0.005 119.924 119.914 0.025 0.000 2.392 372 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 372 V C 2.493 178.570 176.094 -0.028 0.000 1.059 372 V CA 2.488 64.807 62.300 0.032 0.000 1.051 372 V CB -0.651 31.212 31.823 0.066 0.000 0.658 372 V HN 0.570 nan 8.190 nan 0.000 0.455 373 K N -1.106 119.255 120.400 -0.064 0.000 2.044 373 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 373 K C 2.130 178.648 176.600 -0.138 0.000 1.049 373 K CA 1.376 57.616 56.287 -0.078 0.000 0.945 373 K CB -0.322 32.153 32.500 -0.041 0.000 0.724 373 K HN 0.392 nan 8.250 nan 0.000 0.440 374 F N 3.195 122.878 119.950 -0.444 0.000 2.126 374 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 374 F C 1.698 177.332 175.800 -0.277 0.000 1.096 374 F CA 1.499 59.214 58.000 -0.475 0.000 1.255 374 F CB -0.191 38.258 39.000 -0.918 0.000 0.997 374 F HN 0.031 nan 8.300 nan 0.000 0.479 375 N N 0.647 119.286 118.700 -0.102 0.000 2.364 375 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 375 N C 1.862 177.284 175.510 -0.147 0.000 1.022 375 N CA 1.098 54.091 53.050 -0.096 0.000 0.883 375 N CB -0.708 37.783 38.487 0.006 0.000 0.965 375 N HN 0.400 nan 8.380 nan 0.000 0.438 376 A N 0.570 123.301 122.820 -0.147 0.000 2.125 376 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 376 A C 2.096 179.574 177.584 -0.177 0.000 1.156 376 A CA 0.646 52.607 52.037 -0.126 0.000 0.671 376 A CB -0.511 18.431 19.000 -0.098 0.000 0.794 376 A HN 0.241 nan 8.150 nan 0.000 0.459 377 L N -1.259 119.785 121.223 -0.298 0.000 2.395 377 L HA -0.039 4.301 4.340 -0.001 0.000 0.218 377 L C 0.245 176.938 176.870 -0.294 0.000 1.130 377 L CA 0.595 55.222 54.840 -0.355 0.000 0.826 377 L CB -0.591 41.118 42.059 -0.583 0.000 0.941 377 L HN 0.482 nan 8.230 nan 0.000 0.451 378 E N 0.705 120.769 120.200 -0.226 0.000 2.320 378 E HA -0.204 4.146 4.350 -0.001 0.000 0.234 378 E C -0.368 176.189 176.600 -0.073 0.000 1.183 378 E CA -0.005 56.330 56.400 -0.108 0.000 0.713 378 E CB -1.678 28.003 29.700 -0.032 0.000 1.226 378 E HN 0.423 nan 8.360 nan 0.000 0.382 379 L N 1.000 122.114 121.223 -0.183 0.000 2.439 379 L HA 0.340 4.680 4.340 -0.001 0.000 0.261 379 L C 0.917 177.783 176.870 -0.006 0.000 1.153 379 L CA -0.366 54.398 54.840 -0.127 0.000 0.808 379 L CB 0.386 42.301 42.059 -0.240 0.000 1.126 379 L HN 0.172 nan 8.230 nan 0.000 0.460 380 D N -1.657 118.755 120.400 0.020 0.000 2.467 380 D HA 0.157 4.797 4.640 -0.001 0.000 0.245 380 D C 0.214 176.476 176.300 -0.063 0.000 1.038 380 D CA -0.671 53.326 54.000 -0.005 0.000 1.038 380 D CB 0.738 41.519 40.800 -0.031 0.000 1.278 380 D HN 0.336 nan 8.370 nan 0.000 0.564 381 D N -0.306 120.065 120.400 -0.048 0.000 2.133 381 D HA -0.206 4.434 4.640 -0.001 0.000 0.195 381 D C 1.951 177.973 176.300 -0.463 0.000 0.997 381 D CA 2.281 56.193 54.000 -0.145 0.000 0.840 381 D CB -0.298 40.650 40.800 0.247 0.000 0.947 381 D HN 0.528 nan 8.370 nan 0.000 0.452 382 S N 0.912 116.210 115.700 -0.670 0.000 2.400 382 S HA -0.172 4.298 4.470 -0.001 0.000 0.232 382 S C 1.490 175.885 174.600 -0.341 0.000 1.025 382 S CA 1.124 58.819 58.200 -0.842 0.000 0.993 382 S CB -0.129 62.519 63.200 -0.920 0.000 0.808 382 S HN 0.119 nan 8.310 nan 0.000 0.478 383 D N 2.066 122.344 120.400 -0.203 0.000 2.103 383 D HA 0.049 4.689 4.640 -0.001 0.000 0.199 383 D C 2.091 178.388 176.300 -0.005 0.000 0.978 383 D CA 1.015 54.978 54.000 -0.061 0.000 0.829 383 D CB -0.487 40.297 40.800 -0.027 0.000 0.981 383 D HN 0.377 nan 8.370 nan 0.000 0.464 384 L N 1.096 122.293 121.223 -0.044 0.000 2.079 384 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 384 L C 2.623 179.492 176.870 -0.002 0.000 1.081 384 L CA 1.022 55.907 54.840 0.076 0.000 0.752 384 L CB -0.478 41.624 42.059 0.070 0.000 0.896 384 L HN -0.034 nan 8.230 nan 0.000 0.433 385 A N 0.537 123.177 122.820 -0.301 0.000 1.908 385 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 385 A C 2.205 179.901 177.584 0.187 0.000 1.181 385 A CA 1.840 53.796 52.037 -0.136 0.000 0.627 385 A CB -0.673 18.250 19.000 -0.128 0.000 0.818 385 A HN 0.407 nan 8.150 nan 0.000 0.445 386 I N -2.202 118.461 120.570 0.156 0.000 2.286 386 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 386 I C 2.339 178.612 176.117 0.259 0.000 1.104 386 I CA 1.194 62.622 61.300 0.214 0.000 1.397 386 I CB -0.417 37.686 38.000 0.171 0.000 1.072 386 I HN 0.391 nan 8.210 nan 0.000 0.417 387 F N 2.140 122.160 119.950 0.117 0.000 2.126 387 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 387 F C 2.235 178.116 175.800 0.134 0.000 1.096 387 F CA 1.539 59.618 58.000 0.131 0.000 1.255 387 F CB -0.366 38.719 39.000 0.141 0.000 0.997 387 F HN -0.095 nan 8.300 nan 0.000 0.479 388 I N 0.059 120.632 120.570 0.004 0.000 2.286 388 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 388 I C 2.634 178.775 176.117 0.040 0.000 1.115 388 I CA 1.107 62.353 61.300 -0.089 0.000 1.392 388 I CB -0.832 37.182 38.000 0.024 0.000 1.065 388 I HN 0.237 nan 8.210 nan 0.000 0.418 389 A N 0.277 123.218 122.820 0.202 0.000 1.933 389 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 389 A C 2.418 180.042 177.584 0.067 0.000 1.175 389 A CA 1.514 53.658 52.037 0.178 0.000 0.628 389 A CB -0.863 18.263 19.000 0.209 0.000 0.814 389 A HN 0.234 nan 8.150 nan 0.000 0.444 390 V N 0.285 120.228 119.914 0.048 0.000 2.343 390 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 390 V C 2.412 178.478 176.094 -0.046 0.000 1.051 390 V CA 1.972 64.292 62.300 0.033 0.000 1.036 390 V CB -0.642 31.236 31.823 0.092 0.000 0.654 390 V HN 0.577 nan 8.190 nan 0.000 0.451 391 I N -0.331 120.131 120.570 -0.181 0.000 2.163 391 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 391 I C 2.289 178.363 176.117 -0.072 0.000 1.085 391 I CA 1.897 63.082 61.300 -0.190 0.000 1.347 391 I CB -0.344 37.458 38.000 -0.330 0.000 1.044 391 I HN 0.246 nan 8.210 nan 0.000 0.408 392 I N 0.355 120.897 120.570 -0.047 0.000 2.163 392 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 392 I C 1.186 177.341 176.117 0.063 0.000 1.085 392 I CA 1.001 62.298 61.300 -0.005 0.000 1.347 392 I CB -0.210 37.752 38.000 -0.063 0.000 1.044 392 I HN 0.164 nan 8.210 nan 0.000 0.408 393 L N 1.438 122.703 121.223 0.069 0.000 2.727 393 L HA 0.129 4.468 4.340 -0.001 0.000 0.237 393 L C 1.477 178.386 176.870 0.064 0.000 1.370 393 L CA 0.452 55.354 54.840 0.103 0.000 1.248 393 L CB -0.557 41.569 42.059 0.112 0.000 1.556 393 L HN 0.161 nan 8.230 nan 0.000 0.420 394 S N 0.812 116.541 115.700 0.048 0.000 2.329 394 S HA 0.059 4.528 4.470 -0.001 0.000 0.215 394 S C 1.724 176.334 174.600 0.017 0.000 1.031 394 S CA 1.267 59.481 58.200 0.023 0.000 0.985 394 S CB 0.140 63.342 63.200 0.003 0.000 0.917 394 S HN 0.767 nan 8.310 nan 0.000 0.441 395 G N 1.072 109.877 108.800 0.009 0.000 2.234 395 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 395 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 395 G C 0.545 175.429 174.900 -0.026 0.000 0.997 395 G CA 0.566 45.665 45.100 -0.002 0.000 0.623 395 G HN 0.578 nan 8.290 nan 0.000 0.514 396 D N 0.522 120.898 120.400 -0.039 0.000 2.342 396 D HA 0.075 4.715 4.640 -0.001 0.000 0.221 396 D C 0.593 176.819 176.300 -0.123 0.000 1.101 396 D CA -0.324 53.639 54.000 -0.061 0.000 0.837 396 D CB 0.029 40.803 40.800 -0.043 0.000 0.938 396 D HN 0.205 nan 8.370 nan 0.000 0.508 397 R N 1.528 121.937 120.500 -0.152 0.000 2.543 397 R HA 0.304 4.644 4.340 -0.001 0.000 0.277 397 R C -2.316 173.776 176.300 -0.347 0.000 1.074 397 R CA -1.974 53.929 56.100 -0.329 0.000 1.076 397 R CB -0.348 29.806 30.300 -0.244 0.000 0.993 397 R HN 0.140 nan 8.270 nan 0.000 0.459 398 P HA 0.041 nan 4.420 nan 0.000 0.265 398 P C 0.566 177.795 177.300 -0.119 0.000 1.193 398 P CA 0.681 63.607 63.100 -0.290 0.000 0.765 398 P CB 0.503 32.033 31.700 -0.282 0.000 0.823 399 G N 1.967 110.741 108.800 -0.043 0.000 2.148 399 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 399 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 399 G C 0.002 174.905 174.900 0.005 0.000 0.981 399 G CA -0.418 44.686 45.100 0.006 0.000 0.670 399 G HN 0.457 nan 8.290 nan 0.000 0.528 400 L N 0.331 121.543 121.223 -0.018 0.000 2.455 400 L HA 0.273 4.613 4.340 -0.001 0.000 0.272 400 L C 2.116 178.980 176.870 -0.010 0.000 1.174 400 L CA -0.528 54.306 54.840 -0.010 0.000 0.869 400 L CB 0.664 42.711 42.059 -0.020 0.000 1.130 400 L HN 0.103 nan 8.230 nan 0.000 0.474 401 L N 2.274 123.492 121.223 -0.009 0.000 2.049 401 L HA 0.014 4.353 4.340 -0.001 0.000 0.203 401 L C 0.920 177.782 176.870 -0.014 0.000 1.074 401 L CA 0.935 55.769 54.840 -0.011 0.000 0.749 401 L CB -0.137 41.915 42.059 -0.012 0.000 0.907 401 L HN 0.641 nan 8.230 nan 0.000 0.439 402 N N -0.317 118.373 118.700 -0.018 0.000 2.696 402 N HA 0.162 4.902 4.740 -0.001 0.000 0.246 402 N C 0.519 176.020 175.510 -0.015 0.000 1.057 402 N CA -0.031 53.009 53.050 -0.017 0.000 0.867 402 N CB 1.824 40.297 38.487 -0.022 0.000 1.141 402 N HN -0.191 nan 8.380 nan 0.000 0.517 403 V N 2.606 122.514 119.914 -0.011 0.000 2.427 403 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 403 V C 2.380 178.473 176.094 -0.002 0.000 1.051 403 V CA 1.444 63.739 62.300 -0.007 0.000 1.048 403 V CB -0.300 31.518 31.823 -0.009 0.000 0.666 403 V HN 0.499 nan 8.190 nan 0.000 0.456 404 K N 1.593 121.991 120.400 -0.003 0.000 1.988 404 K HA -0.175 4.145 4.320 -0.001 0.000 0.221 404 K C 0.028 176.630 176.600 0.003 0.000 1.053 404 K CA 2.544 58.831 56.287 0.001 0.000 0.959 404 K CB -1.773 30.726 32.500 -0.001 0.000 0.728 404 K HN 0.397 nan 8.250 nan 0.000 0.447 405 P HA -0.187 nan 4.420 nan 0.000 0.216 405 P C 1.491 178.796 177.300 0.008 0.000 1.150 405 P CA 1.662 64.761 63.100 -0.002 0.000 0.843 405 P CB -0.108 31.583 31.700 -0.015 0.000 0.787 406 I N 0.285 120.861 120.570 0.009 0.000 2.202 406 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 406 I C 2.582 178.720 176.117 0.036 0.000 1.091 406 I CA 1.547 62.863 61.300 0.027 0.000 1.368 406 I CB -0.755 37.261 38.000 0.025 0.000 1.058 406 I HN -0.029 nan 8.210 nan 0.000 0.410 407 E N 0.718 120.934 120.200 0.027 0.000 2.153 407 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 407 E C 1.636 178.257 176.600 0.036 0.000 0.988 407 E CA 1.215 57.634 56.400 0.031 0.000 0.811 407 E CB -0.110 29.603 29.700 0.023 0.000 0.746 407 E HN 0.465 nan 8.360 nan 0.000 0.466 408 D N 0.693 121.111 120.400 0.029 0.000 2.117 408 D HA -0.109 4.531 4.640 -0.001 0.000 0.198 408 D C 1.966 178.289 176.300 0.039 0.000 0.982 408 D CA 0.818 54.835 54.000 0.030 0.000 0.828 408 D CB -0.103 40.709 40.800 0.020 0.000 0.967 408 D HN 0.196 nan 8.370 nan 0.000 0.464 409 I N 0.507 121.103 120.570 0.043 0.000 2.202 409 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 409 I C 2.572 178.730 176.117 0.068 0.000 1.091 409 I CA 0.872 62.206 61.300 0.056 0.000 1.368 409 I CB -0.207 37.834 38.000 0.068 0.000 1.058 409 I HN -0.014 nan 8.210 nan 0.000 0.410 410 Q N 0.785 120.627 119.800 0.069 0.000 2.124 410 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 410 Q C 1.647 177.699 176.000 0.087 0.000 0.977 410 Q CA 1.971 57.821 55.803 0.079 0.000 0.850 410 Q CB 0.039 28.819 28.738 0.070 0.000 0.901 410 Q HN 0.429 nan 8.270 nan 0.000 0.429 411 D N -0.095 120.349 120.400 0.074 0.000 2.123 411 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 411 D C 1.551 177.897 176.300 0.077 0.000 0.992 411 D CA 1.227 55.273 54.000 0.077 0.000 0.833 411 D CB -0.180 40.655 40.800 0.058 0.000 0.954 411 D HN 0.210 nan 8.370 nan 0.000 0.455 412 N N -0.432 118.307 118.700 0.065 0.000 2.188 412 N HA -0.040 4.700 4.740 -0.001 0.000 0.184 412 N C 1.627 177.181 175.510 0.073 0.000 1.018 412 N CA 0.656 53.740 53.050 0.058 0.000 0.858 412 N CB -0.079 38.437 38.487 0.048 0.000 0.989 412 N HN 0.165 nan 8.380 nan 0.000 0.426 413 L N -0.164 121.114 121.223 0.092 0.000 2.056 413 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 413 L C 2.124 179.079 176.870 0.143 0.000 1.078 413 L CA 0.669 55.578 54.840 0.115 0.000 0.749 413 L CB -0.365 41.767 42.059 0.120 0.000 0.901 413 L HN 0.215 nan 8.230 nan 0.000 0.433 414 L N -0.817 120.504 121.223 0.164 0.000 2.083 414 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 414 L C 2.688 179.644 176.870 0.143 0.000 1.083 414 L CA 1.228 56.220 54.840 0.254 0.000 0.752 414 L CB -0.414 41.816 42.059 0.284 0.000 0.899 414 L HN 0.344 nan 8.230 nan 0.000 0.433 415 Q N -0.564 119.279 119.800 0.071 0.000 2.084 415 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 415 Q C 2.417 178.397 176.000 -0.034 0.000 0.978 415 Q CA 1.620 57.416 55.803 -0.011 0.000 0.844 415 Q CB -0.156 28.587 28.738 0.008 0.000 0.898 415 Q HN 0.579 nan 8.270 nan 0.000 0.426 416 A N 0.697 123.531 122.820 0.024 0.000 1.877 416 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 416 A C 1.991 179.588 177.584 0.021 0.000 1.186 416 A CA 1.206 53.261 52.037 0.029 0.000 0.620 416 A CB -0.702 18.340 19.000 0.070 0.000 0.822 416 A HN 0.379 nan 8.150 nan 0.000 0.443 417 L N 0.258 121.523 121.223 0.071 0.000 2.012 417 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 417 L C 2.294 179.131 176.870 -0.054 0.000 1.073 417 L CA 2.809 57.716 54.840 0.111 0.000 0.748 417 L CB -0.823 41.426 42.059 0.317 0.000 0.891 417 L HN 0.632 nan 8.230 nan 0.000 0.431 418 E N -0.884 119.099 120.200 -0.363 0.000 2.058 418 E HA -0.292 4.058 4.350 -0.001 0.000 0.194 418 E C 2.201 178.595 176.600 -0.343 0.000 0.997 418 E CA 1.805 57.730 56.400 -0.790 0.000 0.801 418 E CB -0.330 28.731 29.700 -1.065 0.000 0.746 418 E HN 0.431 nan 8.360 nan 0.000 0.450 419 L N 1.232 122.333 121.223 -0.203 0.000 2.017 419 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 419 L C 2.501 179.330 176.870 -0.067 0.000 1.073 419 L CA 2.211 56.984 54.840 -0.112 0.000 0.745 419 L CB -0.955 41.061 42.059 -0.072 0.000 0.894 419 L HN 0.209 nan 8.230 nan 0.000 0.432 420 Q N -0.202 119.572 119.800 -0.044 0.000 2.045 420 Q HA -0.231 4.109 4.340 -0.001 0.000 0.206 420 Q C 2.110 178.122 176.000 0.021 0.000 0.991 420 Q CA 2.540 58.337 55.803 -0.012 0.000 0.851 420 Q CB -0.685 28.056 28.738 0.005 0.000 0.911 420 Q HN 0.627 nan 8.270 nan 0.000 0.418 421 L N -0.177 121.061 121.223 0.024 0.000 2.046 421 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 421 L C 2.434 179.353 176.870 0.083 0.000 1.077 421 L CA 1.670 56.558 54.840 0.080 0.000 0.747 421 L CB -0.439 41.637 42.059 0.029 0.000 0.896 421 L HN 0.215 nan 8.230 nan 0.000 0.432 422 K N -0.021 120.380 120.400 0.002 0.000 2.155 422 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 422 K C 2.067 178.665 176.600 -0.003 0.000 1.052 422 K CA 0.947 57.231 56.287 -0.004 0.000 0.948 422 K CB -0.010 32.464 32.500 -0.044 0.000 0.728 422 K HN 0.262 nan 8.250 nan 0.000 0.448 423 L N 0.457 121.672 121.223 -0.014 0.000 2.162 423 L HA -0.075 4.264 4.340 -0.001 0.000 0.205 423 L C 2.096 178.934 176.870 -0.052 0.000 1.086 423 L CA 0.713 55.535 54.840 -0.030 0.000 0.778 423 L CB -0.207 41.832 42.059 -0.033 0.000 0.928 423 L HN 0.149 nan 8.230 nan 0.000 0.446 424 N N -0.583 118.087 118.700 -0.049 0.000 2.376 424 N HA -0.096 4.644 4.740 -0.001 0.000 0.177 424 N C 0.171 175.445 175.510 -0.395 0.000 1.024 424 N CA 0.880 53.819 53.050 -0.185 0.000 0.893 424 N CB 0.177 38.576 38.487 -0.145 0.000 0.980 424 N HN 0.315 nan 8.380 nan 0.000 0.439 425 H N -1.337 117.700 119.070 -0.055 0.000 2.386 425 H HA 0.323 4.878 4.556 -0.001 0.000 0.232 425 H C -1.836 173.467 175.328 -0.041 0.000 1.416 425 H CA -1.563 54.454 56.048 -0.051 0.000 1.285 425 H CB 1.303 31.029 29.762 -0.059 0.000 1.625 425 H HN 0.150 nan 8.280 nan 0.000 0.521 426 P HA -0.236 nan 4.420 nan 0.000 0.217 426 P C 0.691 178.000 177.300 0.015 0.000 1.162 426 P CA 1.618 64.722 63.100 0.005 0.000 0.901 426 P CB 0.387 32.077 31.700 -0.018 0.000 0.793 427 E N -1.238 118.971 120.200 0.015 0.000 2.437 427 E HA 0.099 4.449 4.350 -0.001 0.000 0.189 427 E C 0.218 176.829 176.600 0.018 0.000 1.054 427 E CA -0.041 56.366 56.400 0.012 0.000 0.874 427 E CB -0.064 29.638 29.700 0.002 0.000 1.011 427 E HN 0.017 nan 8.360 nan 0.000 0.474 428 S N 1.929 117.651 115.700 0.036 0.000 2.695 428 S HA 0.098 4.568 4.470 -0.001 0.000 0.275 428 S C 0.052 174.654 174.600 0.004 0.000 1.203 428 S CA -0.726 57.484 58.200 0.016 0.000 1.061 428 S CB -0.023 63.189 63.200 0.020 0.000 1.152 428 S HN 0.224 nan 8.310 nan 0.000 0.495 429 S N 4.378 120.079 115.700 0.001 0.000 2.546 429 S HA 0.114 4.584 4.470 -0.001 0.000 0.290 429 S C 0.461 175.063 174.600 0.004 0.000 1.290 429 S CA -0.272 57.931 58.200 0.005 0.000 1.069 429 S CB 0.365 63.566 63.200 0.003 0.000 0.846 429 S HN 0.746 nan 8.310 nan 0.000 0.495 430 Q N -0.404 119.411 119.800 0.025 0.000 2.480 430 Q HA -0.201 4.139 4.340 -0.001 0.000 0.265 430 Q C 0.609 176.624 176.000 0.025 0.000 1.072 430 Q CA 0.794 56.622 55.803 0.042 0.000 1.018 430 Q CB -2.097 26.656 28.738 0.024 0.000 1.433 430 Q HN 0.856 nan 8.270 nan 0.000 0.513 431 L N -0.491 120.736 121.223 0.007 0.000 2.042 431 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 431 L C 1.891 178.758 176.870 -0.005 0.000 1.076 431 L CA 2.394 57.199 54.840 -0.058 0.000 0.749 431 L CB -0.593 41.389 42.059 -0.129 0.000 0.893 431 L HN 0.363 nan 8.230 nan 0.000 0.432 432 F N 0.513 120.409 119.950 -0.091 0.000 2.063 432 F HA -0.310 4.216 4.527 -0.001 0.000 0.298 432 F C 2.321 178.100 175.800 -0.035 0.000 1.109 432 F CA 1.938 59.905 58.000 -0.056 0.000 1.212 432 F CB -0.999 37.989 39.000 -0.020 0.000 0.973 432 F HN 0.174 nan 8.300 nan 0.000 0.480 433 A N -0.092 122.684 122.820 -0.073 0.000 1.898 433 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 433 A C 2.254 179.758 177.584 -0.133 0.000 1.181 433 A CA 1.771 53.705 52.037 -0.172 0.000 0.620 433 A CB -0.671 18.301 19.000 -0.045 0.000 0.819 433 A HN 0.486 nan 8.150 nan 0.000 0.442 434 K N -0.846 119.499 120.400 -0.092 0.000 2.097 434 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 434 K C 1.883 178.417 176.600 -0.111 0.000 1.049 434 K CA 1.281 57.515 56.287 -0.088 0.000 0.933 434 K CB -0.333 32.111 32.500 -0.093 0.000 0.717 434 K HN 0.388 nan 8.250 nan 0.000 0.442 435 L N 1.445 122.565 121.223 -0.172 0.000 2.046 435 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 435 L C 1.808 178.611 176.870 -0.113 0.000 1.077 435 L CA 1.545 56.245 54.840 -0.234 0.000 0.747 435 L CB -0.359 41.501 42.059 -0.333 0.000 0.896 435 L HN 0.124 nan 8.230 nan 0.000 0.432 436 L N -0.932 120.213 121.223 -0.129 0.000 2.083 436 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 436 L C 2.613 179.502 176.870 0.032 0.000 1.083 436 L CA 1.185 56.002 54.840 -0.039 0.000 0.752 436 L CB -0.641 41.284 42.059 -0.225 0.000 0.899 436 L HN 0.408 nan 8.230 nan 0.000 0.433 437 Q N -0.161 119.637 119.800 -0.002 0.000 2.226 437 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 437 Q C 1.983 178.044 176.000 0.101 0.000 0.975 437 Q CA 0.798 56.621 55.803 0.033 0.000 0.866 437 Q CB -0.050 28.695 28.738 0.011 0.000 0.915 437 Q HN 0.358 nan 8.270 nan 0.000 0.440 438 K N 0.661 121.153 120.400 0.153 0.000 2.283 438 K HA -0.031 4.289 4.320 -0.001 0.000 0.202 438 K C 1.802 178.580 176.600 0.297 0.000 1.048 438 K CA 0.835 57.297 56.287 0.291 0.000 0.948 438 K CB -0.154 32.610 32.500 0.441 0.000 0.742 438 K HN 0.344 nan 8.250 nan 0.000 0.458 439 M N 0.498 120.257 119.600 0.263 0.000 2.346 439 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 439 M C 2.140 178.500 176.300 0.100 0.000 1.064 439 M CA 1.839 57.260 55.300 0.202 0.000 1.083 439 M CB -0.610 32.095 32.600 0.175 0.000 1.399 439 M HN 0.200 nan 8.290 nan 0.000 0.435 440 T N -2.176 112.433 114.554 0.092 0.000 2.985 440 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 440 T C 1.031 175.756 174.700 0.042 0.000 1.076 440 T CA 1.517 63.650 62.100 0.054 0.000 1.135 440 T CB -0.232 68.665 68.868 0.049 0.000 0.890 440 T HN 0.273 nan 8.240 nan 0.000 0.480 441 D N 1.391 121.836 120.400 0.075 0.000 2.117 441 D HA 0.043 4.683 4.640 -0.001 0.000 0.198 441 D C 2.075 178.296 176.300 -0.130 0.000 0.982 441 D CA 0.881 54.912 54.000 0.052 0.000 0.828 441 D CB -0.352 40.599 40.800 0.252 0.000 0.967 441 D HN 0.357 nan 8.370 nan 0.000 0.464 442 L N 0.310 121.422 121.223 -0.186 0.000 2.017 442 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 442 L C 2.512 179.327 176.870 -0.092 0.000 1.073 442 L CA 0.919 55.599 54.840 -0.266 0.000 0.745 442 L CB -0.305 41.653 42.059 -0.167 0.000 0.894 442 L HN -0.005 nan 8.230 nan 0.000 0.432 443 R N -0.164 120.319 120.500 -0.029 0.000 2.091 443 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 443 R C 2.210 178.510 176.300 0.000 0.000 1.136 443 R CA 1.185 57.292 56.100 0.011 0.000 0.959 443 R CB -0.725 29.587 30.300 0.020 0.000 0.856 443 R HN 0.394 nan 8.270 nan 0.000 0.437 444 Q N 0.772 120.557 119.800 -0.025 0.000 2.061 444 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 444 Q C 2.060 178.022 176.000 -0.063 0.000 0.984 444 Q CA 1.290 57.073 55.803 -0.033 0.000 0.846 444 Q CB -0.182 28.540 28.738 -0.027 0.000 0.902 444 Q HN 0.198 nan 8.270 nan 0.000 0.421 445 I N 0.282 120.777 120.570 -0.126 0.000 2.151 445 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 445 I C 2.566 178.612 176.117 -0.117 0.000 1.080 445 I CA 0.875 62.043 61.300 -0.221 0.000 1.339 445 I CB -1.698 36.023 38.000 -0.465 0.000 1.039 445 I HN 0.004 nan 8.210 nan 0.000 0.409 446 V N 0.837 120.772 119.914 0.035 0.000 2.255 446 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 446 V C 2.609 178.766 176.094 0.104 0.000 1.051 446 V CA 2.476 64.887 62.300 0.184 0.000 1.018 446 V CB -1.184 30.756 31.823 0.194 0.000 0.641 446 V HN 0.435 nan 8.190 nan 0.000 0.445 447 T N -0.330 114.252 114.554 0.047 0.000 2.635 447 T HA -0.316 4.034 4.350 -0.001 0.000 0.267 447 T C 1.884 176.564 174.700 -0.033 0.000 1.040 447 T CA 2.141 64.249 62.100 0.014 0.000 1.156 447 T CB -0.338 68.532 68.868 0.004 0.000 0.863 447 T HN 0.705 nan 8.240 nan 0.000 0.430 448 E N -0.067 120.101 120.200 -0.052 0.000 2.118 448 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 448 E C 2.079 178.587 176.600 -0.154 0.000 0.992 448 E CA 1.477 57.815 56.400 -0.104 0.000 0.804 448 E CB -0.175 29.460 29.700 -0.107 0.000 0.741 448 E HN 0.687 nan 8.360 nan 0.000 0.458 449 H N -0.398 118.552 119.070 -0.199 0.000 2.389 449 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 449 H C 1.907 177.082 175.328 -0.255 0.000 1.081 449 H CA 1.772 57.679 56.048 -0.234 0.000 1.345 449 H CB -0.085 29.626 29.762 -0.084 0.000 1.393 449 H HN 0.059 nan 8.280 nan 0.000 0.520 450 V N 0.762 120.552 119.914 -0.206 0.000 2.343 450 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 450 V C 2.248 178.167 176.094 -0.293 0.000 1.051 450 V CA 2.214 64.323 62.300 -0.318 0.000 1.036 450 V CB -0.498 31.239 31.823 -0.143 0.000 0.654 450 V HN 0.566 nan 8.190 nan 0.000 0.451 451 Q N -0.627 119.038 119.800 -0.224 0.000 2.124 451 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 451 Q C 2.331 178.181 176.000 -0.250 0.000 0.977 451 Q CA 1.439 57.124 55.803 -0.195 0.000 0.850 451 Q CB -0.236 28.410 28.738 -0.153 0.000 0.901 451 Q HN 0.525 nan 8.270 nan 0.000 0.429 452 L N 0.077 121.075 121.223 -0.374 0.000 2.083 452 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 452 L C 2.061 178.782 176.870 -0.249 0.000 1.083 452 L CA 0.598 55.160 54.840 -0.463 0.000 0.752 452 L CB -0.197 41.234 42.059 -1.048 0.000 0.899 452 L HN 0.256 nan 8.230 nan 0.000 0.433 453 L N -0.774 120.276 121.223 -0.288 0.000 2.083 453 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 453 L C 2.679 179.471 176.870 -0.129 0.000 1.083 453 L CA 1.538 56.290 54.840 -0.147 0.000 0.752 453 L CB -0.878 40.983 42.059 -0.329 0.000 0.899 453 L HN 0.276 nan 8.230 nan 0.000 0.433 454 Q N -0.802 118.904 119.800 -0.158 0.000 2.084 454 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 454 Q C 2.440 178.379 176.000 -0.102 0.000 0.978 454 Q CA 1.423 57.158 55.803 -0.113 0.000 0.844 454 Q CB -0.680 27.993 28.738 -0.108 0.000 0.898 454 Q HN 0.369 nan 8.270 nan 0.000 0.426 455 V N 1.477 121.319 119.914 -0.119 0.000 2.295 455 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 455 V C 2.367 178.379 176.094 -0.136 0.000 1.049 455 V CA 1.255 63.484 62.300 -0.118 0.000 1.024 455 V CB -0.523 31.222 31.823 -0.129 0.000 0.648 455 V HN 0.260 nan 8.190 nan 0.000 0.447 456 I N 0.225 120.700 120.570 -0.158 0.000 2.208 456 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 456 I C 2.472 178.492 176.117 -0.161 0.000 1.097 456 I CA 1.730 62.882 61.300 -0.247 0.000 1.363 456 I CB -1.193 36.602 38.000 -0.341 0.000 1.051 456 I HN 0.333 nan 8.210 nan 0.000 0.413 457 K N 1.576 121.917 120.400 -0.099 0.000 2.063 457 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 457 K C 2.017 178.584 176.600 -0.055 0.000 1.048 457 K CA 1.691 57.944 56.287 -0.056 0.000 0.928 457 K CB -0.082 32.395 32.500 -0.039 0.000 0.713 457 K HN 0.235 nan 8.250 nan 0.000 0.442 458 K N -1.456 118.905 120.400 -0.066 0.000 2.186 458 K HA -0.013 4.306 4.320 -0.001 0.000 0.202 458 K C 2.111 178.676 176.600 -0.058 0.000 1.052 458 K CA 1.326 57.580 56.287 -0.054 0.000 0.965 458 K CB 0.000 32.468 32.500 -0.053 0.000 0.746 458 K HN 0.157 nan 8.250 nan 0.000 0.457 459 T N 0.751 115.255 114.554 -0.082 0.000 2.942 459 T HA -0.034 4.316 4.350 -0.001 0.000 0.265 459 T C 0.233 174.895 174.700 -0.063 0.000 1.062 459 T CA 0.807 62.860 62.100 -0.079 0.000 1.139 459 T CB 0.185 68.984 68.868 -0.114 0.000 0.883 459 T HN 0.007 nan 8.240 nan 0.000 0.468 460 E N 2.240 122.395 120.200 -0.074 0.000 2.751 460 E HA 0.199 4.548 4.350 -0.001 0.000 0.219 460 E C 0.779 177.362 176.600 -0.029 0.000 1.060 460 E CA -0.120 56.256 56.400 -0.040 0.000 0.893 460 E CB 0.702 30.380 29.700 -0.038 0.000 1.300 460 E HN 0.514 nan 8.360 nan 0.000 0.433 461 T N -1.994 112.548 114.554 -0.020 0.000 3.163 461 T HA -0.112 4.238 4.350 -0.001 0.000 0.260 461 T C 0.804 175.502 174.700 -0.003 0.000 1.156 461 T CA 0.559 62.652 62.100 -0.012 0.000 1.072 461 T CB -0.074 68.787 68.868 -0.012 0.000 0.937 461 T HN 0.200 nan 8.240 nan 0.000 0.528 462 D N -0.122 120.277 120.400 -0.002 0.000 2.395 462 D HA 0.161 4.800 4.640 -0.001 0.000 0.213 462 D C 0.422 176.729 176.300 0.010 0.000 1.110 462 D CA -0.387 53.615 54.000 0.003 0.000 0.835 462 D CB -0.051 40.748 40.800 -0.001 0.000 0.965 462 D HN 0.411 nan 8.370 nan 0.000 0.505 463 M N 2.051 121.661 119.600 0.017 0.000 2.167 463 M HA 0.260 4.739 4.480 -0.001 0.000 0.333 463 M C -0.611 175.725 176.300 0.060 0.000 1.030 463 M CA -0.481 54.843 55.300 0.039 0.000 0.963 463 M CB 1.697 34.321 32.600 0.040 0.000 1.589 463 M HN -0.084 nan 8.290 nan 0.000 0.431 464 S N 5.689 121.431 115.700 0.070 0.000 2.580 464 S HA 0.621 5.090 4.470 -0.001 0.000 0.274 464 S C -0.551 174.130 174.600 0.134 0.000 1.329 464 S CA -0.773 57.473 58.200 0.077 0.000 1.036 464 S CB 0.742 63.971 63.200 0.047 0.000 0.919 464 S HN 0.759 nan 8.310 nan 0.000 0.515 465 L N 2.677 123.983 121.223 0.138 0.000 2.341 465 L HA 0.402 4.741 4.340 -0.001 0.000 0.278 465 L C 0.486 177.470 176.870 0.189 0.000 1.005 465 L CA -0.977 53.986 54.840 0.204 0.000 0.818 465 L CB 1.289 43.472 42.059 0.208 0.000 1.259 465 L HN 0.765 nan 8.230 nan 0.000 0.418 466 H N 4.260 123.409 119.070 0.132 0.000 3.034 466 H HA 0.010 4.566 4.556 -0.001 0.000 0.324 466 H C -1.893 173.490 175.328 0.092 0.000 1.015 466 H CA -0.931 55.178 56.048 0.102 0.000 1.429 466 H CB 1.588 31.406 29.762 0.093 0.000 1.429 466 H HN 0.361 nan 8.280 nan 0.000 0.585 467 P HA -0.209 nan 4.420 nan 0.000 0.215 467 P C 1.780 179.212 177.300 0.220 0.000 1.157 467 P CA 0.791 63.972 63.100 0.134 0.000 0.874 467 P CB 0.223 31.931 31.700 0.014 0.000 0.790 468 L N -1.141 120.320 121.223 0.398 0.000 1.989 468 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 468 L C 2.062 178.965 176.870 0.056 0.000 1.071 468 L CA 2.020 56.954 54.840 0.157 0.000 0.749 468 L CB -1.543 40.537 42.059 0.035 0.000 0.890 468 L HN -0.135 nan 8.230 nan 0.000 0.431 469 L N -0.543 120.732 121.223 0.087 0.000 2.046 469 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 469 L C 2.660 179.601 176.870 0.118 0.000 1.077 469 L CA 1.662 56.532 54.840 0.050 0.000 0.747 469 L CB -1.154 41.030 42.059 0.208 0.000 0.896 469 L HN 0.441 nan 8.230 nan 0.000 0.432 470 Q N -1.044 118.882 119.800 0.210 0.000 2.084 470 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 470 Q C 2.124 178.196 176.000 0.120 0.000 0.978 470 Q CA 1.633 57.561 55.803 0.210 0.000 0.844 470 Q CB -0.107 28.725 28.738 0.158 0.000 0.898 470 Q HN 0.388 nan 8.270 nan 0.000 0.426 471 E N 1.086 121.325 120.200 0.064 0.000 2.110 471 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 471 E C 1.654 178.230 176.600 -0.040 0.000 0.988 471 E CA 1.001 57.413 56.400 0.019 0.000 0.804 471 E CB -0.163 29.546 29.700 0.015 0.000 0.745 471 E HN 0.346 nan 8.360 nan 0.000 0.458 472 I N -0.357 120.147 120.570 -0.111 0.000 2.315 472 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 472 I C 1.426 177.380 176.117 -0.271 0.000 1.117 472 I CA 0.981 62.139 61.300 -0.237 0.000 1.404 472 I CB -0.219 37.587 38.000 -0.323 0.000 1.071 472 I HN 0.166 nan 8.210 nan 0.000 0.419 473 Y N 0.785 121.059 120.300 -0.044 0.000 2.519 473 Y HA 0.038 4.587 4.550 -0.001 0.000 0.287 473 Y C 1.342 177.207 175.900 -0.058 0.000 1.128 473 Y CA -0.003 58.056 58.100 -0.070 0.000 1.282 473 Y CB -0.461 37.975 38.460 -0.039 0.000 1.027 473 Y HN 0.016 nan 8.280 nan 0.000 0.551 474 K N 1.762 122.213 120.400 0.086 0.000 2.447 474 K HA -0.100 4.220 4.320 -0.001 0.000 0.281 474 K C -0.299 176.315 176.600 0.024 0.000 1.031 474 K CA 0.400 56.719 56.287 0.052 0.000 1.019 474 K CB 0.058 32.580 32.500 0.036 0.000 0.918 474 K HN 0.241 nan 8.250 nan 0.000 0.476 475 D N 1.653 122.078 120.400 0.040 0.000 2.882 475 D HA -0.262 4.377 4.640 -0.001 0.000 0.229 475 D C 0.255 176.593 176.300 0.064 0.000 1.167 475 D CA 0.865 54.895 54.000 0.049 0.000 0.759 475 D CB -1.073 39.757 40.800 0.050 0.000 1.088 475 D HN 0.536 nan 8.370 nan 0.000 0.425 476 L N 0.000 121.244 121.223 0.036 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.847 54.840 0.012 0.000 0.813 476 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502