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 1gwx_1_B DATA FIRST_RESID 207 DATA SEQUENCE QVADLKAFSK HIYNAYLKNF NMTKKKARSI LTGKASHTAP FVIHDIETLW DATA SEQUENCE QAEKGLVWKQ LVNGLPPYKE ISVHVFYRCQ CTTVETVREL TEFAKSIPSF DATA SEQUENCE SSLFLNDQVT LLKYGVHEAI FAMLASIVNK DGLLVANGSG FVTREFLRSL DATA SEQUENCE RKPFSDIIEP KFEFAVKFNA LELDDSDLAL FIAAIILCGD RPGLMNVPRV DATA SEQUENCE EAIQDTILRA LEFHLQANHP DAQYLFPKLL QKMADLRQLV TEHAQMMQRI DATA SEQUENCE KKTETETSLH PLLQEIYKDM Y 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.704 176.000 -0.494 0.000 1.003 207 Q CA 0.000 55.615 55.803 -0.314 0.000 1.022 207 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 208 V N -0.999 118.743 119.914 -0.287 0.000 3.372 208 V HA 0.462 4.859 4.120 0.462 0.000 0.304 208 V C 0.295 176.329 176.094 -0.101 0.000 1.530 208 V CA 0.816 62.976 62.300 -0.234 0.000 1.080 208 V CB 0.857 32.596 31.823 -0.141 0.000 0.929 208 V HN 0.764 nan 8.190 nan 0.000 0.455 209 A N -0.208 122.565 122.820 -0.079 0.000 1.633 209 A HA 0.144 4.741 4.320 0.462 0.000 0.212 209 A C 1.412 179.001 177.584 0.008 0.000 1.823 209 A CA 0.908 52.935 52.037 -0.017 0.000 1.343 209 A CB -0.103 18.890 19.000 -0.011 0.000 1.309 209 A HN 0.323 nan 8.150 nan 0.000 0.404 210 D N -0.297 120.095 120.400 -0.014 0.000 2.178 210 D HA -0.092 4.825 4.640 0.462 0.000 0.201 210 D C 1.526 177.855 176.300 0.049 0.000 0.980 210 D CA 1.165 55.174 54.000 0.015 0.000 0.842 210 D CB 0.060 40.850 40.800 -0.015 0.000 0.948 210 D HN 0.239 nan 8.370 nan 0.000 0.472 211 L N -0.194 121.018 121.223 -0.019 0.000 2.418 211 L HA 0.145 4.762 4.340 0.462 0.000 0.218 211 L C 1.840 178.780 176.870 0.117 0.000 1.125 211 L CA 1.004 55.838 54.840 -0.010 0.000 0.835 211 L CB -0.106 41.844 42.059 -0.182 0.000 0.953 211 L HN -0.155 nan 8.230 nan 0.000 0.454 212 K N -0.734 119.717 120.400 0.084 0.000 2.186 212 K HA 0.113 4.710 4.320 0.462 0.000 0.202 212 K C 1.900 178.597 176.600 0.161 0.000 1.052 212 K CA 1.073 57.435 56.287 0.125 0.000 0.965 212 K CB 0.026 32.570 32.500 0.072 0.000 0.746 212 K HN 0.238 nan 8.250 nan 0.000 0.457 213 A N -0.659 122.254 122.820 0.154 0.000 2.132 213 A HA 0.056 4.653 4.320 0.462 0.000 0.213 213 A C 1.792 179.509 177.584 0.222 0.000 1.154 213 A CA 0.337 52.469 52.037 0.159 0.000 0.753 213 A CB -0.502 18.566 19.000 0.113 0.000 0.826 213 A HN 0.424 nan 8.150 nan 0.000 0.469 214 F N 0.924 120.926 119.950 0.087 0.000 2.219 214 F HA 0.141 4.945 4.527 0.462 0.000 0.294 214 F C 2.396 178.278 175.800 0.136 0.000 1.086 214 F CA 1.481 59.544 58.000 0.105 0.000 1.330 214 F CB -0.326 38.716 39.000 0.070 0.000 1.047 214 F HN 0.227 nan 8.300 nan 0.000 0.495 215 S N 0.120 116.075 115.700 0.426 0.000 2.603 215 S HA -0.060 4.687 4.470 0.462 0.000 0.229 215 S C 1.987 176.668 174.600 0.134 0.000 0.972 215 S CA 0.820 59.173 58.200 0.254 0.000 0.935 215 S CB -0.671 62.681 63.200 0.253 0.000 0.769 215 S HN 0.444 nan 8.310 nan 0.000 0.536 216 K N -0.342 120.161 120.400 0.172 0.000 2.190 216 K HA -0.012 4.585 4.320 0.462 0.000 0.202 216 K C 1.852 178.574 176.600 0.203 0.000 1.045 216 K CA 0.195 56.598 56.287 0.193 0.000 0.976 216 K CB -0.300 32.307 32.500 0.179 0.000 0.849 216 K HN 0.601 nan 8.250 nan 0.000 0.468 217 H N 1.232 120.327 119.070 0.042 0.000 2.290 217 H HA -0.118 4.715 4.556 0.463 0.000 0.298 217 H C 2.028 177.339 175.328 -0.029 0.000 1.087 217 H CA 2.043 58.083 56.048 -0.015 0.000 1.291 217 H CB -0.048 29.659 29.762 -0.093 0.000 1.369 217 H HN 0.166 nan 8.280 nan 0.000 0.492 218 I N 0.297 120.778 120.570 -0.149 0.000 2.315 218 I HA -0.331 4.116 4.170 0.462 0.000 0.251 218 I C 2.465 178.642 176.117 0.100 0.000 1.125 218 I CA 1.406 62.626 61.300 -0.133 0.000 1.392 218 I CB -0.488 37.432 38.000 -0.134 0.000 1.065 218 I HN 0.334 nan 8.210 nan 0.000 0.424 219 Y N 1.796 122.094 120.300 -0.003 0.000 2.224 219 Y HA -0.252 4.575 4.550 0.462 0.000 0.289 219 Y C 2.343 178.312 175.900 0.116 0.000 1.146 219 Y CA 1.524 59.659 58.100 0.058 0.000 1.182 219 Y CB -0.030 38.448 38.460 0.031 0.000 0.983 219 Y HN 0.211 nan 8.280 nan 0.000 0.524 220 N N 0.345 119.001 118.700 -0.072 0.000 2.354 220 N HA -0.073 4.945 4.740 0.462 0.000 0.179 220 N C 1.850 177.277 175.510 -0.140 0.000 1.021 220 N CA 1.070 54.024 53.050 -0.161 0.000 0.887 220 N CB -0.380 38.055 38.487 -0.086 0.000 0.974 220 N HN 0.483 nan 8.380 nan 0.000 0.437 221 A N 0.084 122.821 122.820 -0.137 0.000 2.015 221 A HA -0.141 4.456 4.320 0.462 0.000 0.219 221 A C 1.955 179.662 177.584 0.205 0.000 1.163 221 A CA 0.751 52.742 52.037 -0.078 0.000 0.646 221 A CB -0.633 18.217 19.000 -0.250 0.000 0.806 221 A HN 0.408 nan 8.150 nan 0.000 0.448 222 Y N -0.206 120.179 120.300 0.141 0.000 2.475 222 Y HA 0.180 5.008 4.550 0.463 0.000 0.289 222 Y C 1.603 177.491 175.900 -0.021 0.000 1.121 222 Y CA 0.877 59.040 58.100 0.105 0.000 1.257 222 Y CB -0.003 38.514 38.460 0.095 0.000 1.026 222 Y HN 0.179 nan 8.280 nan 0.000 0.555 223 L N 0.432 121.629 121.223 -0.043 0.000 2.249 223 L HA -0.030 4.587 4.340 0.462 0.000 0.207 223 L C 1.993 178.780 176.870 -0.139 0.000 1.090 223 L CA 1.049 55.808 54.840 -0.134 0.000 0.802 223 L CB -0.246 41.672 42.059 -0.235 0.000 0.947 223 L HN 0.126 nan 8.230 nan 0.000 0.453 224 K N -1.341 118.975 120.400 -0.139 0.000 2.476 224 K HA 0.068 4.665 4.320 0.462 0.000 0.196 224 K C 0.726 177.212 176.600 -0.191 0.000 1.025 224 K CA 0.418 56.623 56.287 -0.136 0.000 1.138 224 K CB 0.172 32.605 32.500 -0.112 0.000 0.860 224 K HN 0.147 nan 8.250 nan 0.000 0.515 225 N N -0.111 118.407 118.700 -0.303 0.000 2.118 225 N HA 0.129 5.146 4.740 0.462 0.000 0.226 225 N C -1.320 173.756 175.510 -0.723 0.000 1.305 225 N CA -0.014 52.736 53.050 -0.499 0.000 0.890 225 N CB 0.729 38.862 38.487 -0.591 0.000 1.118 225 N HN 0.048 nan 8.380 nan 0.000 0.511 226 F N 0.888 120.665 119.950 -0.289 0.000 2.577 226 F HA 0.381 5.184 4.527 0.460 0.000 0.344 226 F C 1.301 176.959 175.800 -0.238 0.000 1.145 226 F CA -1.096 56.707 58.000 -0.328 0.000 0.996 226 F CB 0.965 39.616 39.000 -0.583 0.000 1.248 226 F HN -0.167 nan 8.300 nan 0.000 0.447 227 N N 1.788 120.503 118.700 0.024 0.000 2.244 227 N HA -0.129 4.888 4.740 0.462 0.000 0.183 227 N C 0.553 176.068 175.510 0.008 0.000 1.016 227 N CA 0.638 53.688 53.050 0.000 0.000 0.866 227 N CB 0.120 38.607 38.487 0.000 0.000 0.980 227 N HN 0.370 nan 8.380 nan 0.000 0.430 228 M N 1.467 121.073 119.600 0.009 0.000 2.103 228 M HA 0.125 4.882 4.480 0.462 0.000 0.350 228 M C -0.574 175.710 176.300 -0.027 0.000 1.100 228 M CA -0.483 54.818 55.300 0.002 0.000 1.042 228 M CB 0.584 33.190 32.600 0.010 0.000 1.368 228 M HN -0.037 nan 8.290 nan 0.000 0.404 229 T N 0.371 114.930 114.554 0.008 0.000 2.909 229 T HA 0.331 4.958 4.350 0.462 0.000 0.289 229 T C 1.080 175.831 174.700 0.085 0.000 1.005 229 T CA -0.638 61.493 62.100 0.052 0.000 1.084 229 T CB 1.231 70.168 68.868 0.114 0.000 0.975 229 T HN 0.788 nan 8.240 nan 0.000 0.509 230 K N 1.298 121.773 120.400 0.124 0.000 2.059 230 K HA -0.175 4.422 4.320 0.462 0.000 0.212 230 K C 1.830 178.488 176.600 0.096 0.000 1.050 230 K CA 1.447 57.798 56.287 0.108 0.000 0.927 230 K CB -0.062 32.512 32.500 0.125 0.000 0.714 230 K HN 0.458 nan 8.250 nan 0.000 0.447 231 K N 0.692 121.157 120.400 0.109 0.000 2.283 231 K HA -0.132 4.465 4.320 0.462 0.000 0.202 231 K C 1.841 178.484 176.600 0.071 0.000 1.048 231 K CA 1.068 57.407 56.287 0.087 0.000 0.948 231 K CB -0.000 32.560 32.500 0.101 0.000 0.742 231 K HN 0.296 nan 8.250 nan 0.000 0.458 232 K N 0.344 120.789 120.400 0.075 0.000 2.314 232 K HA 0.091 4.688 4.320 0.462 0.000 0.198 232 K C 1.742 178.377 176.600 0.058 0.000 1.045 232 K CA 0.580 56.903 56.287 0.060 0.000 0.988 232 K CB 0.232 32.766 32.500 0.057 0.000 0.783 232 K HN 0.019 nan 8.250 nan 0.000 0.484 233 A N 0.858 123.718 122.820 0.065 0.000 1.924 233 A HA 0.053 4.650 4.320 0.462 0.000 0.211 233 A C 1.845 179.471 177.584 0.069 0.000 1.198 233 A CA 0.257 52.337 52.037 0.072 0.000 0.657 233 A CB -0.153 18.895 19.000 0.079 0.000 0.852 233 A HN 0.090 nan 8.150 nan 0.000 0.454 234 R N 0.585 121.124 120.500 0.064 0.000 2.159 234 R HA -0.085 4.532 4.340 0.462 0.000 0.237 234 R C 2.384 178.705 176.300 0.035 0.000 1.131 234 R CA 1.252 57.383 56.100 0.052 0.000 0.982 234 R CB -1.436 28.892 30.300 0.046 0.000 0.868 234 R HN 0.591 nan 8.270 nan 0.000 0.453 235 S N 0.378 116.099 115.700 0.036 0.000 2.365 235 S HA -0.158 4.589 4.470 0.462 0.000 0.221 235 S C 1.882 176.493 174.600 0.018 0.000 1.037 235 S CA 1.426 59.640 58.200 0.024 0.000 1.060 235 S CB -0.219 62.999 63.200 0.031 0.000 0.974 235 S HN 0.163 nan 8.310 nan 0.000 0.427 236 I N 2.066 122.653 120.570 0.029 0.000 2.127 236 I HA -0.122 4.325 4.170 0.462 0.000 0.241 236 I C 1.682 177.786 176.117 -0.023 0.000 1.075 236 I CA 0.979 62.289 61.300 0.017 0.000 1.334 236 I CB -0.414 37.608 38.000 0.037 0.000 1.040 236 I HN 0.334 nan 8.210 nan 0.000 0.405 237 L N 0.985 122.198 121.223 -0.017 0.000 2.834 237 L HA -0.091 4.526 4.340 0.462 0.000 0.252 237 L C 1.738 178.579 176.870 -0.047 0.000 1.152 237 L CA 0.934 55.740 54.840 -0.056 0.000 0.898 237 L CB -2.680 39.386 42.059 0.012 0.000 1.078 237 L HN 0.363 nan 8.230 nan 0.000 0.439 238 T N -0.055 114.478 114.554 -0.035 0.000 3.269 238 T HA 0.160 4.787 4.350 0.462 0.000 0.216 238 T C 1.512 176.189 174.700 -0.039 0.000 1.111 238 T CA 1.495 63.578 62.100 -0.028 0.000 2.053 238 T CB 0.103 68.958 68.868 -0.021 0.000 1.224 238 T HN 0.513 nan 8.240 nan 0.000 0.352 239 G N -0.607 108.172 108.800 -0.035 0.000 4.316 239 G HA2 0.013 4.250 3.960 0.462 0.000 0.196 239 G HA3 0.013 4.250 3.960 0.462 0.000 0.196 239 G C 0.535 175.421 174.900 -0.024 0.000 1.059 239 G CA -0.242 44.837 45.100 -0.036 0.000 0.917 239 G HN 0.355 nan 8.290 nan 0.000 0.309 240 K N 1.598 121.987 120.400 -0.018 0.000 2.596 240 K HA 0.607 5.204 4.320 0.462 0.000 0.211 240 K C 0.169 176.765 176.600 -0.005 0.000 1.046 240 K CA 0.317 56.597 56.287 -0.011 0.000 1.202 240 K CB 0.555 33.048 32.500 -0.012 0.000 0.925 240 K HN 0.367 nan 8.250 nan 0.000 0.486 241 A N 0.276 123.094 122.820 -0.003 0.000 2.287 241 A HA 0.334 4.931 4.320 0.462 0.000 0.317 241 A C 0.284 177.891 177.584 0.038 0.000 1.220 241 A CA -0.543 51.504 52.037 0.016 0.000 0.835 241 A CB 1.078 20.082 19.000 0.007 0.000 1.180 241 A HN 0.146 nan 8.150 nan 0.000 0.500 242 S N 0.691 116.436 115.700 0.076 0.000 2.559 242 S HA 0.065 4.812 4.470 0.462 0.000 0.226 242 S C 1.205 175.859 174.600 0.090 0.000 1.000 242 S CA 0.052 58.291 58.200 0.064 0.000 0.948 242 S CB -0.269 62.960 63.200 0.048 0.000 0.870 242 S HN 0.865 nan 8.310 nan 0.000 0.497 243 H N 2.419 121.485 119.070 -0.006 0.000 2.421 243 H HA 0.072 4.905 4.556 0.461 0.000 0.298 243 H C 0.023 175.349 175.328 -0.003 0.000 1.087 243 H CA 1.278 57.323 56.048 -0.004 0.000 1.330 243 H CB 0.292 30.053 29.762 -0.002 0.000 1.388 243 H HN 0.169 nan 8.280 nan 0.000 0.526 244 T N -0.018 114.594 114.554 0.098 0.000 3.187 244 T HA 0.570 5.197 4.350 0.462 0.000 0.328 244 T C -1.090 173.630 174.700 0.033 0.000 0.951 244 T CA -0.355 61.775 62.100 0.049 0.000 1.049 244 T CB 1.200 70.104 68.868 0.060 0.000 1.015 244 T HN 0.312 nan 8.240 nan 0.000 0.461 245 A N 5.067 127.903 122.820 0.026 0.000 2.253 245 A HA 0.746 5.343 4.320 0.462 0.000 0.316 245 A C -2.153 175.464 177.584 0.056 0.000 1.327 245 A CA -1.540 50.512 52.037 0.025 0.000 0.917 245 A CB 0.111 19.128 19.000 0.028 0.000 1.162 245 A HN 0.529 nan 8.150 nan 0.000 0.535 246 P HA 0.115 nan 4.420 nan 0.000 0.276 246 P C -0.663 176.755 177.300 0.198 0.000 1.243 246 P CA -0.150 63.028 63.100 0.130 0.000 0.768 246 P CB 0.459 32.231 31.700 0.119 0.000 0.856 247 F N 5.310 125.307 119.950 0.078 0.000 2.502 247 F HA 0.048 4.840 4.527 0.442 0.000 0.361 247 F C 0.045 175.940 175.800 0.159 0.000 1.157 247 F CA -0.271 57.778 58.000 0.082 0.000 1.096 247 F CB -0.137 38.882 39.000 0.032 0.000 1.141 247 F HN 0.058 nan 8.300 nan 0.000 0.579 248 V N 8.305 128.101 119.914 -0.197 0.000 2.740 248 V HA -0.051 4.346 4.120 0.462 0.000 0.303 248 V C 1.008 176.886 176.094 -0.360 0.000 1.054 248 V CA 0.007 62.266 62.300 -0.068 0.000 1.106 248 V CB 0.779 32.651 31.823 0.081 0.000 0.957 248 V HN 0.737 nan 8.190 nan 0.000 0.486 249 I N 2.600 123.066 120.570 -0.173 0.000 4.229 249 I HA 0.097 4.545 4.170 0.462 0.000 0.228 249 I C 1.893 177.785 176.117 -0.375 0.000 0.998 249 I CA 1.815 62.912 61.300 -0.338 0.000 1.530 249 I CB -0.674 37.138 38.000 -0.312 0.000 1.406 249 I HN 1.071 nan 8.210 nan 0.000 0.449 250 H N 0.115 118.921 119.070 -0.441 0.000 4.581 250 H HA -0.207 4.631 4.556 0.471 0.000 0.115 250 H C -0.981 174.117 175.328 -0.384 0.000 0.667 250 H CA 1.375 57.265 56.048 -0.265 0.000 1.233 250 H CB -2.087 27.613 29.762 -0.103 0.000 0.683 250 H HN 0.570 nan 8.280 nan 0.000 0.567 251 D N -0.035 119.673 120.400 -1.152 0.000 2.692 251 D HA 0.385 5.302 4.640 0.462 0.000 0.290 251 D C 1.206 177.193 176.300 -0.521 0.000 1.281 251 D CA -0.197 53.385 54.000 -0.697 0.000 0.804 251 D CB -0.127 40.407 40.800 -0.444 0.000 1.331 251 D HN 0.093 nan 8.370 nan 0.000 0.432 252 I N -0.354 120.138 120.570 -0.130 0.000 2.423 252 I HA -0.195 4.252 4.170 0.462 0.000 0.254 252 I C 2.154 178.279 176.117 0.012 0.000 1.151 252 I CA 1.184 62.484 61.300 0.000 0.000 1.421 252 I CB -0.225 37.803 38.000 0.046 0.000 1.079 252 I HN 0.522 nan 8.210 nan 0.000 0.431 253 E N 0.827 121.002 120.200 -0.042 0.000 2.051 253 E HA -0.224 4.403 4.350 0.462 0.000 0.189 253 E C 2.249 178.952 176.600 0.172 0.000 0.979 253 E CA 1.802 58.239 56.400 0.062 0.000 0.803 253 E CB -0.016 29.689 29.700 0.008 0.000 0.761 253 E HN 0.356 nan 8.360 nan 0.000 0.451 254 T N 0.649 115.198 114.554 -0.008 0.000 2.915 254 T HA -0.092 4.535 4.350 0.462 0.000 0.269 254 T C 1.997 176.806 174.700 0.181 0.000 1.071 254 T CA 0.736 62.875 62.100 0.064 0.000 1.132 254 T CB -0.151 68.548 68.868 -0.283 0.000 0.878 254 T HN 0.165 nan 8.240 nan 0.000 0.479 255 L N -0.921 120.335 121.223 0.054 0.000 2.109 255 L HA 0.098 4.715 4.340 0.462 0.000 0.207 255 L C 2.284 179.308 176.870 0.257 0.000 1.086 255 L CA 1.437 56.370 54.840 0.155 0.000 0.760 255 L CB -0.368 41.749 42.059 0.096 0.000 0.910 255 L HN 0.542 nan 8.230 nan 0.000 0.437 256 W N 1.241 122.581 121.300 0.067 0.000 2.353 256 W HA -0.301 4.623 4.660 0.440 0.000 0.319 256 W C 2.696 179.270 176.519 0.092 0.000 1.207 256 W CA 2.186 59.564 57.345 0.055 0.000 1.291 256 W CB -0.424 29.047 29.460 0.017 0.000 1.159 256 W HN 0.303 nan 8.180 nan 0.000 0.478 257 Q N -0.240 119.567 119.800 0.012 0.000 2.224 257 Q HA -0.053 4.564 4.340 0.462 0.000 0.203 257 Q C 2.149 178.037 176.000 -0.187 0.000 0.970 257 Q CA 1.510 57.126 55.803 -0.312 0.000 0.865 257 Q CB -0.986 27.754 28.738 0.004 0.000 0.922 257 Q HN 0.276 nan 8.270 nan 0.000 0.445 258 A N 1.704 124.598 122.820 0.124 0.000 1.933 258 A HA -0.210 4.387 4.320 0.462 0.000 0.218 258 A C 1.805 179.437 177.584 0.079 0.000 1.175 258 A CA 1.531 53.669 52.037 0.168 0.000 0.628 258 A CB -0.446 18.869 19.000 0.524 0.000 0.814 258 A HN 0.380 nan 8.150 nan 0.000 0.444 259 E N -0.562 119.727 120.200 0.149 0.000 2.510 259 E HA -0.073 4.554 4.350 0.462 0.000 0.202 259 E C 1.475 178.054 176.600 -0.036 0.000 1.072 259 E CA 0.989 57.517 56.400 0.213 0.000 0.883 259 E CB 0.018 29.787 29.700 0.114 0.000 0.818 259 E HN 0.721 nan 8.360 nan 0.000 0.548 260 K N -3.113 117.164 120.400 -0.206 0.000 2.494 260 K HA 0.191 4.788 4.320 0.462 0.000 0.201 260 K C 1.980 178.416 176.600 -0.274 0.000 1.338 260 K CA 0.459 56.591 56.287 -0.258 0.000 0.935 260 K CB -0.131 32.141 32.500 -0.380 0.000 1.514 260 K HN 0.018 nan 8.250 nan 0.000 0.490 261 G N 1.570 110.162 108.800 -0.347 0.000 2.470 261 G HA2 -0.130 4.107 3.960 0.462 0.000 0.220 261 G HA3 -0.130 4.107 3.960 0.462 0.000 0.220 261 G C 0.990 175.657 174.900 -0.389 0.000 1.121 261 G CA 0.767 45.624 45.100 -0.405 0.000 0.766 261 G HN -0.005 nan 8.290 nan 0.000 0.553 262 L N 0.698 121.671 121.223 -0.418 0.000 3.014 262 L HA 0.322 4.940 4.340 0.462 0.000 0.263 262 L C 0.693 177.192 176.870 -0.618 0.000 1.207 262 L CA -0.978 53.534 54.840 -0.547 0.000 1.017 262 L CB 0.002 41.591 42.059 -0.784 0.000 1.360 262 L HN -0.044 nan 8.230 nan 0.000 0.560 263 V N 0.766 120.461 119.914 -0.365 0.000 4.828 263 V HA -0.251 4.146 4.120 0.462 0.000 0.429 263 V C -0.447 175.535 176.094 -0.186 0.000 0.686 263 V CA 0.851 63.019 62.300 -0.219 0.000 1.653 263 V CB -0.939 30.784 31.823 -0.166 0.000 1.964 263 V HN 0.430 nan 8.190 nan 0.000 0.484 264 W N 5.962 127.252 121.300 -0.016 0.000 2.463 264 W HA 0.498 5.558 4.660 0.667 0.000 0.316 264 W C 0.251 176.781 176.519 0.018 0.000 1.004 264 W CA -1.875 55.478 57.345 0.014 0.000 1.309 264 W CB 1.973 31.461 29.460 0.048 0.000 1.288 264 W HN 0.710 nan 8.180 nan 0.000 0.423 265 K N 2.440 122.983 120.400 0.238 0.000 2.062 265 K HA 0.062 4.659 4.320 0.462 0.000 0.251 265 K C 0.217 176.894 176.600 0.127 0.000 1.113 265 K CA 0.415 56.786 56.287 0.139 0.000 1.096 265 K CB -0.215 32.342 32.500 0.095 0.000 1.099 265 K HN 0.319 nan 8.250 nan 0.000 0.350 266 Q N 2.388 122.267 119.800 0.130 0.000 2.407 266 Q HA 0.226 4.843 4.340 0.462 0.000 0.231 266 Q C -0.610 175.468 176.000 0.130 0.000 0.668 266 Q CA -0.469 55.406 55.803 0.119 0.000 1.042 266 Q CB -1.207 27.603 28.738 0.120 0.000 1.413 266 Q HN 0.528 nan 8.270 nan 0.000 0.350 267 L N -0.777 120.508 121.223 0.103 0.000 0.591 267 L HA -0.176 4.441 4.340 0.462 0.000 0.356 267 L C -0.219 176.702 176.870 0.084 0.000 1.004 267 L CA 0.217 55.110 54.840 0.088 0.000 1.223 267 L CB 0.324 42.440 42.059 0.094 0.000 0.054 267 L HN 0.679 nan 8.230 nan 0.000 0.096 268 V N 2.825 122.767 119.914 0.047 0.000 1.929 268 V HA 0.276 4.673 4.120 0.462 0.000 0.238 268 V C 0.852 176.943 176.094 -0.004 0.000 1.719 268 V CA 1.295 63.583 62.300 -0.021 0.000 1.654 268 V CB -1.542 30.230 31.823 -0.084 0.000 1.574 268 V HN 1.059 nan 8.190 nan 0.000 0.497 269 N N 0.710 119.433 118.700 0.037 0.000 2.791 269 N HA 0.086 5.103 4.740 0.462 0.000 0.274 269 N C 0.243 175.715 175.510 -0.063 0.000 1.058 269 N CA -0.106 52.932 53.050 -0.019 0.000 1.198 269 N CB -0.823 37.743 38.487 0.131 0.000 1.784 269 N HN 1.075 nan 8.380 nan 0.000 0.317 270 G N 0.676 109.391 108.800 -0.142 0.000 3.181 270 G HA2 0.261 4.498 3.960 0.462 0.000 0.230 270 G HA3 0.261 4.498 3.960 0.462 0.000 0.230 270 G C -0.921 173.975 174.900 -0.008 0.000 2.154 270 G CA 0.096 45.197 45.100 0.003 0.000 1.020 270 G HN 0.507 nan 8.290 nan 0.000 0.494 271 L N -0.545 120.655 121.223 -0.038 0.000 2.594 271 L HA 0.475 5.093 4.340 0.462 0.000 0.245 271 L C -1.916 174.961 176.870 0.012 0.000 1.460 271 L CA -1.895 52.937 54.840 -0.013 0.000 0.865 271 L CB 0.796 42.826 42.059 -0.048 0.000 1.131 271 L HN -0.005 nan 8.230 nan 0.000 0.506 272 P HA 0.360 nan 4.420 nan 0.000 0.329 272 P C -2.119 175.184 177.300 0.006 0.000 1.319 272 P CA -0.872 62.251 63.100 0.037 0.000 0.742 272 P CB 0.083 31.835 31.700 0.087 0.000 1.564 273 P HA 0.116 nan 4.420 nan 0.000 0.249 273 P C 0.602 177.803 177.300 -0.165 0.000 1.229 273 P CA 0.840 63.858 63.100 -0.138 0.000 0.788 273 P CB -0.163 31.399 31.700 -0.229 0.000 1.072 274 Y N -0.246 120.065 120.300 0.018 0.000 2.609 274 Y HA 0.319 5.142 4.550 0.456 0.000 0.281 274 Y C 1.488 177.400 175.900 0.021 0.000 1.132 274 Y CA 0.367 58.484 58.100 0.028 0.000 1.264 274 Y CB -0.167 38.319 38.460 0.043 0.000 1.325 274 Y HN -0.320 nan 8.280 nan 0.000 0.514 275 K N 1.522 122.032 120.400 0.184 0.000 2.259 275 K HA 0.690 5.287 4.320 0.462 0.000 0.249 275 K C -0.345 176.263 176.600 0.014 0.000 0.942 275 K CA -0.682 55.640 56.287 0.058 0.000 0.816 275 K CB 1.154 33.704 32.500 0.083 0.000 1.155 275 K HN 0.375 nan 8.250 nan 0.000 0.428 276 E N 0.685 120.851 120.200 -0.057 0.000 2.428 276 E HA 0.557 5.184 4.350 0.462 0.000 0.259 276 E C 0.908 177.470 176.600 -0.064 0.000 0.930 276 E CA -0.779 55.589 56.400 -0.052 0.000 0.823 276 E CB 1.040 30.706 29.700 -0.056 0.000 1.403 276 E HN 0.333 nan 8.360 nan 0.000 0.415 277 I N 1.224 121.767 120.570 -0.044 0.000 2.052 277 I HA -0.316 4.131 4.170 0.462 0.000 0.235 277 I C 1.923 177.995 176.117 -0.075 0.000 1.046 277 I CA 2.231 63.527 61.300 -0.007 0.000 1.308 277 I CB -0.558 37.460 38.000 0.031 0.000 1.031 277 I HN 0.641 nan 8.210 nan 0.000 0.395 278 S N 0.174 115.760 115.700 -0.189 0.000 2.369 278 S HA -0.241 4.506 4.470 0.462 0.000 0.225 278 S C 2.032 176.219 174.600 -0.688 0.000 1.043 278 S CA 2.052 60.015 58.200 -0.396 0.000 1.074 278 S CB -0.993 61.979 63.200 -0.381 0.000 0.962 278 S HN 0.432 nan 8.310 nan 0.000 0.433 279 V N 1.880 121.332 119.914 -0.770 0.000 2.720 279 V HA -0.180 4.217 4.120 0.462 0.000 0.256 279 V C 2.279 178.018 176.094 -0.592 0.000 1.082 279 V CA 1.809 63.609 62.300 -0.833 0.000 1.101 279 V CB -0.893 30.578 31.823 -0.587 0.000 0.693 279 V HN 0.631 nan 8.190 nan 0.000 0.479 280 H N -0.552 118.273 119.070 -0.409 0.000 2.502 280 H HA -0.002 4.513 4.556 -0.069 0.000 0.283 280 H C 2.079 177.353 175.328 -0.089 0.000 1.015 280 H CA 1.465 57.387 56.048 -0.211 0.000 1.298 280 H CB 0.465 30.165 29.762 -0.103 0.000 1.411 280 H HN 0.311 nan 8.280 nan 0.000 0.556 281 V N 0.853 120.688 119.914 -0.132 0.000 2.302 281 V HA -0.186 4.211 4.120 0.462 0.000 0.243 281 V C 2.393 178.462 176.094 -0.041 0.000 1.036 281 V CA 1.536 63.781 62.300 -0.091 0.000 1.020 281 V CB -0.979 30.812 31.823 -0.053 0.000 0.657 281 V HN 0.290 nan 8.190 nan 0.000 0.453 282 F N 0.328 120.168 119.950 -0.183 0.000 2.091 282 F HA -0.271 4.520 4.527 0.439 0.000 0.299 282 F C 2.344 178.209 175.800 0.108 0.000 1.103 282 F CA 1.821 59.818 58.000 -0.005 0.000 1.228 282 F CB -0.607 38.386 39.000 -0.011 0.000 0.984 282 F HN 0.169 nan 8.300 nan 0.000 0.477 283 Y N 0.514 120.722 120.300 -0.153 0.000 2.165 283 Y HA -0.213 4.604 4.550 0.445 0.000 0.286 283 Y C 2.807 178.515 175.900 -0.321 0.000 1.155 283 Y CA 1.789 59.735 58.100 -0.256 0.000 1.164 283 Y CB -1.263 37.080 38.460 -0.195 0.000 0.978 283 Y HN 0.108 nan 8.280 nan 0.000 0.513 284 R N -0.653 119.715 120.500 -0.221 0.000 2.092 284 R HA -0.118 4.499 4.340 0.462 0.000 0.231 284 R C 2.397 178.570 176.300 -0.213 0.000 1.119 284 R CA 1.545 57.446 56.100 -0.332 0.000 0.970 284 R CB -0.805 29.209 30.300 -0.477 0.000 0.864 284 R HN 0.300 nan 8.270 nan 0.000 0.440 285 C N 1.139 120.351 119.300 -0.146 0.000 2.429 285 C HA -0.119 4.618 4.460 0.462 0.000 0.277 285 C C 2.580 177.500 174.990 -0.116 0.000 1.262 285 C CA 1.311 60.278 59.018 -0.085 0.000 1.733 285 C CB -0.843 26.897 27.740 0.001 0.000 2.010 285 C HN 0.664 nan 8.230 nan 0.000 0.483 286 Q N -1.336 118.342 119.800 -0.203 0.000 2.297 286 Q HA -0.118 4.499 4.340 0.462 0.000 0.204 286 Q C 2.110 178.007 176.000 -0.173 0.000 0.962 286 Q CA 1.570 57.257 55.803 -0.194 0.000 0.879 286 Q CB -0.662 27.913 28.738 -0.271 0.000 0.947 286 Q HN 0.637 nan 8.270 nan 0.000 0.462 287 C N 1.047 120.254 119.300 -0.156 0.000 2.467 287 C HA -0.023 4.714 4.460 0.462 0.000 0.279 287 C C 2.600 177.526 174.990 -0.107 0.000 1.347 287 C CA 1.260 60.202 59.018 -0.127 0.000 1.748 287 C CB -0.756 26.919 27.740 -0.110 0.000 1.977 287 C HN 0.647 nan 8.230 nan 0.000 0.501 288 T N 0.057 114.556 114.554 -0.091 0.000 2.737 288 T HA -0.142 4.485 4.350 0.462 0.000 0.265 288 T C 1.799 176.447 174.700 -0.087 0.000 1.038 288 T CA 2.160 64.227 62.100 -0.055 0.000 1.144 288 T CB -0.548 68.305 68.868 -0.025 0.000 0.866 288 T HN 0.559 nan 8.240 nan 0.000 0.434 289 T N 2.141 116.629 114.554 -0.110 0.000 2.665 289 T HA -0.121 4.506 4.350 0.462 0.000 0.268 289 T C 2.140 176.715 174.700 -0.207 0.000 1.035 289 T CA 1.248 63.253 62.100 -0.157 0.000 1.151 289 T CB -0.665 68.125 68.868 -0.131 0.000 0.862 289 T HN 0.153 nan 8.240 nan 0.000 0.438 290 V N 1.425 121.200 119.914 -0.231 0.000 2.594 290 V HA -0.108 4.289 4.120 0.462 0.000 0.253 290 V C 2.619 178.598 176.094 -0.192 0.000 1.069 290 V CA 1.443 63.567 62.300 -0.294 0.000 1.082 290 V CB -0.490 31.060 31.823 -0.456 0.000 0.680 290 V HN 0.413 nan 8.190 nan 0.000 0.469 291 E N 0.103 120.223 120.200 -0.133 0.000 2.230 291 E HA -0.104 4.523 4.350 0.462 0.000 0.192 291 E C 2.244 178.804 176.600 -0.068 0.000 0.987 291 E CA 1.311 57.662 56.400 -0.082 0.000 0.841 291 E CB 0.067 29.740 29.700 -0.044 0.000 0.783 291 E HN 0.627 nan 8.360 nan 0.000 0.481 292 T N 0.177 114.683 114.554 -0.080 0.000 2.978 292 T HA -0.020 4.607 4.350 0.462 0.000 0.262 292 T C 2.025 176.686 174.700 -0.065 0.000 1.063 292 T CA 0.676 62.752 62.100 -0.039 0.000 1.140 292 T CB 0.016 68.836 68.868 -0.080 0.000 0.886 292 T HN -0.035 nan 8.240 nan 0.000 0.470 293 V N 1.792 121.615 119.914 -0.152 0.000 2.407 293 V HA -0.176 4.221 4.120 0.462 0.000 0.248 293 V C 2.692 178.721 176.094 -0.108 0.000 1.055 293 V CA 1.531 63.730 62.300 -0.168 0.000 1.049 293 V CB -0.562 31.125 31.823 -0.226 0.000 0.662 293 V HN 0.392 nan 8.190 nan 0.000 0.455 294 R N 0.048 120.488 120.500 -0.101 0.000 2.081 294 R HA -0.168 4.449 4.340 0.462 0.000 0.235 294 R C 2.306 178.544 176.300 -0.102 0.000 1.131 294 R CA 1.814 57.861 56.100 -0.089 0.000 0.960 294 R CB -0.294 29.957 30.300 -0.081 0.000 0.856 294 R HN 0.703 nan 8.270 nan 0.000 0.436 295 E N 0.753 120.887 120.200 -0.110 0.000 2.072 295 E HA -0.154 4.473 4.350 0.462 0.000 0.191 295 E C 2.230 178.667 176.600 -0.272 0.000 0.985 295 E CA 0.809 57.057 56.400 -0.253 0.000 0.801 295 E CB -0.260 29.249 29.700 -0.319 0.000 0.750 295 E HN 0.264 nan 8.360 nan 0.000 0.452 296 L N 1.199 122.394 121.223 -0.046 0.000 2.012 296 L HA -0.202 4.415 4.340 0.462 0.000 0.210 296 L C 2.654 179.528 176.870 0.006 0.000 1.073 296 L CA 1.539 56.432 54.840 0.089 0.000 0.748 296 L CB -0.718 41.396 42.059 0.091 0.000 0.891 296 L HN 0.194 nan 8.230 nan 0.000 0.431 297 T N -1.104 113.416 114.554 -0.058 0.000 2.720 297 T HA -0.171 4.456 4.350 0.462 0.000 0.268 297 T C 1.759 176.390 174.700 -0.115 0.000 1.037 297 T CA 1.186 63.239 62.100 -0.078 0.000 1.144 297 T CB -0.118 68.721 68.868 -0.049 0.000 0.864 297 T HN 0.255 nan 8.240 nan 0.000 0.444 298 E N 0.194 120.320 120.200 -0.123 0.000 2.274 298 E HA 0.040 4.667 4.350 0.462 0.000 0.194 298 E C 1.656 178.154 176.600 -0.169 0.000 0.996 298 E CA 0.337 56.652 56.400 -0.141 0.000 0.840 298 E CB -0.271 29.337 29.700 -0.152 0.000 0.772 298 E HN 0.612 nan 8.360 nan 0.000 0.491 299 F N 1.355 121.101 119.950 -0.339 0.000 2.037 299 F HA -0.070 4.735 4.527 0.463 0.000 0.291 299 F C 2.293 177.906 175.800 -0.311 0.000 1.137 299 F CA 1.530 59.328 58.000 -0.336 0.000 1.178 299 F CB -0.359 38.439 39.000 -0.337 0.000 0.995 299 F HN -0.008 nan 8.300 nan 0.000 0.472 300 A N 0.816 123.271 122.820 -0.607 0.000 1.927 300 A HA -0.297 4.300 4.320 0.462 0.000 0.220 300 A C 2.173 179.172 177.584 -0.976 0.000 1.185 300 A CA 2.290 53.679 52.037 -1.080 0.000 0.639 300 A CB -0.978 17.209 19.000 -1.355 0.000 0.820 300 A HN 0.557 nan 8.150 nan 0.000 0.451 301 K N -0.171 119.917 120.400 -0.519 0.000 2.280 301 K HA -0.052 4.545 4.320 0.462 0.000 0.202 301 K C 1.922 178.443 176.600 -0.131 0.000 1.047 301 K CA 1.281 57.492 56.287 -0.127 0.000 0.942 301 K CB -0.123 32.357 32.500 -0.033 0.000 0.739 301 K HN 0.457 nan 8.250 nan 0.000 0.457 302 S N 0.613 116.148 115.700 -0.273 0.000 2.496 302 S HA 0.039 4.786 4.470 0.462 0.000 0.224 302 S C 0.560 175.050 174.600 -0.183 0.000 0.996 302 S CA 0.077 58.151 58.200 -0.210 0.000 0.927 302 S CB 0.016 63.055 63.200 -0.269 0.000 0.774 302 S HN 0.075 nan 8.310 nan 0.000 0.524 303 I N 2.665 123.042 120.570 -0.322 0.000 2.648 303 I HA 0.136 4.583 4.170 0.462 0.000 0.284 303 I C -1.334 174.782 176.117 -0.001 0.000 1.153 303 I CA -1.932 59.236 61.300 -0.219 0.000 1.426 303 I CB 0.033 37.848 38.000 -0.309 0.000 1.381 303 I HN -0.029 nan 8.210 nan 0.000 0.571 304 P HA -0.243 nan 4.420 nan 0.000 0.212 304 P C 1.279 178.618 177.300 0.064 0.000 0.886 304 P CA 2.166 65.280 63.100 0.023 0.000 1.017 304 P CB -0.040 31.685 31.700 0.042 0.000 0.686 305 S N -2.293 113.467 115.700 0.100 0.000 2.555 305 S HA -0.101 4.646 4.470 0.462 0.000 0.230 305 S C 1.767 176.410 174.600 0.071 0.000 0.978 305 S CA 0.289 58.533 58.200 0.072 0.000 0.934 305 S CB -1.503 61.746 63.200 0.081 0.000 0.766 305 S HN 0.077 nan 8.310 nan 0.000 0.533 306 F N 3.045 122.980 119.950 -0.025 0.000 2.075 306 F HA -0.048 4.757 4.527 0.462 0.000 0.297 306 F C 2.381 178.152 175.800 -0.048 0.000 1.113 306 F CA 1.623 59.602 58.000 -0.035 0.000 1.218 306 F CB -0.697 38.265 39.000 -0.063 0.000 0.984 306 F HN 0.179 nan 8.300 nan 0.000 0.472 307 S N -0.340 115.471 115.700 0.186 0.000 2.537 307 S HA -0.149 4.598 4.470 0.462 0.000 0.240 307 S C 2.054 176.602 174.600 -0.088 0.000 0.981 307 S CA 1.004 59.239 58.200 0.058 0.000 0.948 307 S CB -0.453 62.789 63.200 0.070 0.000 0.759 307 S HN 0.403 nan 8.310 nan 0.000 0.531 308 S N 1.133 116.768 115.700 -0.109 0.000 2.371 308 S HA 0.124 4.871 4.470 0.462 0.000 0.224 308 S C 0.808 175.248 174.600 -0.266 0.000 1.029 308 S CA 0.365 58.468 58.200 -0.162 0.000 0.978 308 S CB -0.230 62.906 63.200 -0.107 0.000 0.833 308 S HN 0.406 nan 8.310 nan 0.000 0.466 309 L N 1.558 122.615 121.223 -0.276 0.000 2.499 309 L HA 0.058 4.675 4.340 0.462 0.000 0.281 309 L C 0.041 176.746 176.870 -0.275 0.000 1.234 309 L CA -0.231 54.441 54.840 -0.279 0.000 0.839 309 L CB -0.024 41.813 42.059 -0.370 0.000 1.104 309 L HN 0.161 nan 8.230 nan 0.000 0.500 310 F N 1.360 121.234 119.950 -0.126 0.000 2.459 310 F HA 0.007 4.811 4.527 0.461 0.000 0.346 310 F C 1.339 177.079 175.800 -0.100 0.000 1.128 310 F CA 0.135 58.082 58.000 -0.088 0.000 1.268 310 F CB 0.380 39.343 39.000 -0.061 0.000 1.161 310 F HN 0.364 nan 8.300 nan 0.000 0.583 311 L N 2.508 123.818 121.223 0.145 0.000 2.064 311 L HA -0.356 4.261 4.340 0.462 0.000 0.216 311 L C 1.943 178.848 176.870 0.057 0.000 1.077 311 L CA 2.500 57.381 54.840 0.069 0.000 0.766 311 L CB -0.508 41.599 42.059 0.079 0.000 0.890 311 L HN 0.792 nan 8.230 nan 0.000 0.435 312 N N -1.546 117.201 118.700 0.080 0.000 2.120 312 N HA -0.229 4.788 4.740 0.462 0.000 0.188 312 N C 1.382 176.916 175.510 0.039 0.000 1.024 312 N CA 1.382 54.459 53.050 0.046 0.000 0.852 312 N CB -0.244 38.255 38.487 0.020 0.000 1.003 312 N HN 0.240 nan 8.380 nan 0.000 0.424 313 D N 0.510 120.932 120.400 0.035 0.000 2.183 313 D HA -0.087 4.830 4.640 0.462 0.000 0.203 313 D C 1.996 178.258 176.300 -0.063 0.000 0.969 313 D CA 0.737 54.734 54.000 -0.005 0.000 0.842 313 D CB -0.127 40.663 40.800 -0.017 0.000 0.957 313 D HN 0.467 nan 8.370 nan 0.000 0.484 314 Q N 0.086 119.806 119.800 -0.133 0.000 2.170 314 Q HA -0.088 4.529 4.340 0.462 0.000 0.203 314 Q C 2.275 178.344 176.000 0.116 0.000 0.976 314 Q CA 0.779 56.484 55.803 -0.163 0.000 0.858 314 Q CB 0.199 28.856 28.738 -0.135 0.000 0.907 314 Q HN 0.170 nan 8.270 nan 0.000 0.433 315 V N 0.267 120.226 119.914 0.075 0.000 2.379 315 V HA -0.204 4.193 4.120 0.462 0.000 0.245 315 V C 2.135 178.281 176.094 0.086 0.000 1.044 315 V CA 1.984 64.331 62.300 0.078 0.000 1.036 315 V CB -0.646 31.204 31.823 0.046 0.000 0.664 315 V HN 0.398 nan 8.190 nan 0.000 0.453 316 T N 0.556 115.173 114.554 0.104 0.000 2.708 316 T HA -0.148 4.479 4.350 0.462 0.000 0.266 316 T C 1.914 176.760 174.700 0.243 0.000 1.037 316 T CA 1.551 63.761 62.100 0.184 0.000 1.146 316 T CB -0.292 68.674 68.868 0.163 0.000 0.865 316 T HN 0.264 nan 8.240 nan 0.000 0.435 317 L N 0.289 121.626 121.223 0.189 0.000 2.017 317 L HA -0.074 4.543 4.340 0.462 0.000 0.208 317 L C 2.519 179.517 176.870 0.213 0.000 1.073 317 L CA 1.222 56.198 54.840 0.227 0.000 0.745 317 L CB -0.582 41.647 42.059 0.283 0.000 0.894 317 L HN 0.271 nan 8.230 nan 0.000 0.432 318 L N -0.133 121.204 121.223 0.190 0.000 1.976 318 L HA -0.262 4.355 4.340 0.462 0.000 0.209 318 L C 2.682 179.553 176.870 0.002 0.000 1.071 318 L CA 1.586 56.482 54.840 0.094 0.000 0.746 318 L CB -0.683 41.423 42.059 0.078 0.000 0.890 318 L HN 0.268 nan 8.230 nan 0.000 0.432 319 K N -0.258 120.115 120.400 -0.045 0.000 2.144 319 K HA -0.267 4.330 4.320 0.462 0.000 0.209 319 K C 1.935 178.337 176.600 -0.330 0.000 1.047 319 K CA 2.102 58.257 56.287 -0.219 0.000 0.927 319 K CB -0.256 32.067 32.500 -0.295 0.000 0.716 319 K HN 0.223 nan 8.250 nan 0.000 0.454 320 Y N -1.369 118.938 120.300 0.011 0.000 2.503 320 Y HA 0.221 5.049 4.550 0.463 0.000 0.278 320 Y C 2.191 178.102 175.900 0.019 0.000 1.111 320 Y CA 0.782 58.893 58.100 0.019 0.000 1.270 320 Y CB 0.778 39.257 38.460 0.030 0.000 1.063 320 Y HN 0.241 nan 8.280 nan 0.000 0.548 321 G N -1.876 107.002 108.800 0.130 0.000 3.079 321 G HA2 0.007 4.244 3.960 0.462 0.000 0.233 321 G HA3 0.007 4.244 3.960 0.462 0.000 0.233 321 G C 1.371 176.265 174.900 -0.009 0.000 1.062 321 G CA 0.325 45.468 45.100 0.072 0.000 0.809 321 G HN 0.182 nan 8.290 nan 0.000 0.535 322 V N 0.357 120.239 119.914 -0.053 0.000 2.594 322 V HA -0.144 4.253 4.120 0.462 0.000 0.253 322 V C 2.289 178.210 176.094 -0.289 0.000 1.069 322 V CA 2.231 64.441 62.300 -0.152 0.000 1.082 322 V CB -0.378 31.326 31.823 -0.199 0.000 0.680 322 V HN 0.546 nan 8.190 nan 0.000 0.469 323 H N -0.392 118.507 119.070 -0.285 0.000 2.431 323 H HA 0.041 4.872 4.556 0.458 0.000 0.295 323 H C 2.324 177.329 175.328 -0.537 0.000 1.038 323 H CA 1.454 57.191 56.048 -0.519 0.000 1.360 323 H CB 0.205 29.672 29.762 -0.492 0.000 1.433 323 H HN 0.486 nan 8.280 nan 0.000 0.536 324 E N 0.375 120.497 120.200 -0.130 0.000 2.110 324 E HA -0.189 4.438 4.350 0.462 0.000 0.193 324 E C 2.273 178.794 176.600 -0.131 0.000 0.988 324 E CA 0.767 57.116 56.400 -0.085 0.000 0.804 324 E CB -0.032 29.660 29.700 -0.013 0.000 0.745 324 E HN 0.482 nan 8.360 nan 0.000 0.458 325 A N 2.046 124.783 122.820 -0.138 0.000 1.841 325 A HA -0.167 4.431 4.320 0.462 0.000 0.214 325 A C 2.257 179.725 177.584 -0.194 0.000 1.195 325 A CA 1.109 53.071 52.037 -0.126 0.000 0.611 325 A CB -0.632 18.314 19.000 -0.090 0.000 0.835 325 A HN 0.326 nan 8.150 nan 0.000 0.443 326 I N -1.092 119.304 120.570 -0.290 0.000 2.208 326 I HA -0.217 4.230 4.170 0.462 0.000 0.245 326 I C 1.929 177.917 176.117 -0.215 0.000 1.097 326 I CA 2.138 63.249 61.300 -0.315 0.000 1.363 326 I CB -0.860 36.893 38.000 -0.412 0.000 1.051 326 I HN 0.270 nan 8.210 nan 0.000 0.413 327 F N 1.895 121.703 119.950 -0.238 0.000 2.333 327 F HA -0.063 4.737 4.527 0.456 0.000 0.300 327 F C 2.696 178.245 175.800 -0.418 0.000 1.083 327 F CA 0.852 58.651 58.000 -0.335 0.000 1.395 327 F CB -1.540 37.215 39.000 -0.408 0.000 1.056 327 F HN 0.181 nan 8.300 nan 0.000 0.529 328 A N -0.294 122.402 122.820 -0.207 0.000 1.898 328 A HA -0.111 4.487 4.320 0.462 0.000 0.214 328 A C 2.220 179.670 177.584 -0.223 0.000 1.183 328 A CA 1.162 53.007 52.037 -0.320 0.000 0.622 328 A CB -0.563 18.364 19.000 -0.122 0.000 0.824 328 A HN 0.299 nan 8.150 nan 0.000 0.444 329 M N -0.891 118.619 119.600 -0.150 0.000 2.319 329 M HA -0.014 4.743 4.480 0.462 0.000 0.265 329 M C 2.044 178.288 176.300 -0.094 0.000 1.068 329 M CA 0.679 55.900 55.300 -0.133 0.000 1.118 329 M CB -0.433 31.997 32.600 -0.283 0.000 1.395 329 M HN 0.405 nan 8.290 nan 0.000 0.435 330 L N 1.705 122.872 121.223 -0.093 0.000 1.997 330 L HA -0.208 4.409 4.340 0.462 0.000 0.216 330 L C 2.635 179.481 176.870 -0.040 0.000 1.074 330 L CA 2.409 57.204 54.840 -0.074 0.000 0.763 330 L CB -1.110 40.901 42.059 -0.081 0.000 0.890 330 L HN 0.282 nan 8.230 nan 0.000 0.434 331 A N -1.612 121.210 122.820 0.003 0.000 1.997 331 A HA -0.287 4.310 4.320 0.462 0.000 0.221 331 A C 2.385 180.041 177.584 0.120 0.000 1.172 331 A CA 2.259 54.362 52.037 0.110 0.000 0.645 331 A CB -1.044 18.111 19.000 0.258 0.000 0.813 331 A HN 0.611 nan 8.150 nan 0.000 0.454 332 S N -0.528 115.226 115.700 0.089 0.000 2.399 332 S HA -0.102 4.645 4.470 0.462 0.000 0.231 332 S C 1.493 176.142 174.600 0.083 0.000 1.022 332 S CA 1.395 59.648 58.200 0.088 0.000 0.983 332 S CB -0.437 62.798 63.200 0.058 0.000 0.803 332 S HN 0.861 nan 8.310 nan 0.000 0.480 333 I N -1.372 119.239 120.570 0.067 0.000 3.889 333 I HA 0.411 4.858 4.170 0.462 0.000 0.332 333 I C -0.012 176.189 176.117 0.140 0.000 1.493 333 I CA -0.334 61.025 61.300 0.098 0.000 1.158 333 I CB 0.137 38.180 38.000 0.072 0.000 1.117 333 I HN -0.074 nan 8.210 nan 0.000 0.411 334 V N 1.551 121.549 119.914 0.140 0.000 3.302 334 V HA 0.547 4.944 4.120 0.462 0.000 0.316 334 V C -0.313 175.960 176.094 0.298 0.000 1.111 334 V CA -0.490 61.936 62.300 0.210 0.000 1.029 334 V CB 1.912 33.796 31.823 0.103 0.000 1.170 334 V HN 0.602 nan 8.190 nan 0.000 0.452 335 N N -0.256 118.689 118.700 0.409 0.000 2.859 335 N HA 0.261 5.278 4.740 0.462 0.000 0.250 335 N C 0.330 176.011 175.510 0.284 0.000 1.341 335 N CA 0.225 53.472 53.050 0.328 0.000 0.881 335 N CB 2.022 40.754 38.487 0.409 0.000 1.516 335 N HN 0.463 nan 8.380 nan 0.000 0.503 336 K N 0.106 120.608 120.400 0.169 0.000 2.280 336 K HA -0.051 4.546 4.320 0.462 0.000 0.202 336 K C 0.179 176.771 176.600 -0.013 0.000 1.047 336 K CA 1.712 58.045 56.287 0.077 0.000 0.942 336 K CB -0.385 32.149 32.500 0.056 0.000 0.739 336 K HN 0.622 nan 8.250 nan 0.000 0.457 337 D N -0.387 120.058 120.400 0.075 0.000 3.010 337 D HA 0.399 5.316 4.640 0.462 0.000 0.347 337 D C 0.273 176.648 176.300 0.125 0.000 1.340 337 D CA 0.656 54.691 54.000 0.057 0.000 0.858 337 D CB 0.171 41.045 40.800 0.123 0.000 1.111 337 D HN 0.559 nan 8.370 nan 0.000 0.482 338 G N 0.251 109.003 108.800 -0.081 0.000 2.353 338 G HA2 0.166 4.403 3.960 0.462 0.000 0.424 338 G HA3 0.166 4.403 3.960 0.462 0.000 0.424 338 G C -2.065 172.831 174.900 -0.006 0.000 1.320 338 G CA -1.065 43.855 45.100 -0.299 0.000 0.995 338 G HN 0.192 nan 8.290 nan 0.000 0.580 339 L N -0.948 120.112 121.223 -0.272 0.000 2.388 339 L HA 0.907 5.524 4.340 0.462 0.000 0.264 339 L C -0.877 175.993 176.870 -0.000 0.000 0.998 339 L CA -1.068 53.793 54.840 0.034 0.000 0.817 339 L CB 1.893 44.023 42.059 0.119 0.000 1.338 339 L HN 0.765 nan 8.230 nan 0.000 0.414 340 L N 4.792 126.137 121.223 0.204 0.000 2.290 340 L HA 0.643 5.260 4.340 0.462 0.000 0.284 340 L C -0.265 176.719 176.870 0.190 0.000 1.078 340 L CA 0.199 55.201 54.840 0.269 0.000 0.815 340 L CB 1.365 43.578 42.059 0.257 0.000 1.162 340 L HN 0.547 nan 8.230 nan 0.000 0.435 341 V N 1.818 121.868 119.914 0.227 0.000 3.158 341 V HA 0.937 5.334 4.120 0.462 0.000 0.311 341 V C 0.118 176.373 176.094 0.269 0.000 1.181 341 V CA -0.966 61.485 62.300 0.252 0.000 1.054 341 V CB 1.318 33.333 31.823 0.321 0.000 1.085 341 V HN 1.271 nan 8.190 nan 0.000 0.446 342 A N 1.903 124.924 122.820 0.335 0.000 2.060 342 A HA -0.168 4.429 4.320 0.462 0.000 0.267 342 A C 0.823 178.462 177.584 0.093 0.000 1.378 342 A CA 1.113 53.280 52.037 0.216 0.000 0.733 342 A CB -2.474 16.514 19.000 -0.019 0.000 1.188 342 A HN 2.511 nan 8.150 nan 0.000 0.311 343 N N -0.761 117.997 118.700 0.098 0.000 2.693 343 N HA -0.075 4.942 4.740 0.462 0.000 0.255 343 N C 1.692 177.237 175.510 0.058 0.000 0.975 343 N CA 3.062 56.150 53.050 0.062 0.000 0.792 343 N CB -1.082 37.425 38.487 0.032 0.000 0.931 343 N HN 2.517 nan 8.380 nan 0.000 0.541 344 G N -2.470 106.384 108.800 0.091 0.000 2.225 344 G HA2 -0.360 3.877 3.960 0.462 0.000 0.254 344 G HA3 -0.360 3.877 3.960 0.462 0.000 0.254 344 G C 1.045 176.003 174.900 0.097 0.000 0.988 344 G CA 1.080 46.239 45.100 0.099 0.000 0.625 344 G HN 1.324 nan 8.290 nan 0.000 0.527 345 S N 0.202 115.940 115.700 0.064 0.000 2.436 345 S HA 0.459 5.206 4.470 0.462 0.000 0.228 345 S C 1.496 176.167 174.600 0.117 0.000 1.014 345 S CA 1.408 59.635 58.200 0.045 0.000 0.950 345 S CB 0.039 63.210 63.200 -0.048 0.000 0.784 345 S HN 1.717 nan 8.310 nan 0.000 0.504 346 G N 0.008 108.905 108.800 0.162 0.000 2.521 346 G HA2 0.609 4.846 3.960 0.462 0.000 0.323 346 G HA3 0.609 4.846 3.960 0.462 0.000 0.323 346 G C -1.322 173.793 174.900 0.360 0.000 1.211 346 G CA -0.979 44.281 45.100 0.266 0.000 0.979 346 G HN 0.415 nan 8.290 nan 0.000 0.490 347 F N 0.793 120.841 119.950 0.164 0.000 3.508 347 F HA 0.279 5.090 4.527 0.473 0.000 0.414 347 F C -0.654 175.230 175.800 0.140 0.000 1.119 347 F CA -0.745 57.339 58.000 0.140 0.000 1.383 347 F CB 0.649 39.707 39.000 0.097 0.000 2.460 347 F HN 0.315 nan 8.300 nan 0.000 0.737 348 V N 3.962 123.778 119.914 -0.163 0.000 2.446 348 V HA 0.160 4.557 4.120 0.462 0.000 0.276 348 V C 0.960 176.900 176.094 -0.256 0.000 1.030 348 V CA 0.431 62.691 62.300 -0.067 0.000 1.033 348 V CB 0.738 32.659 31.823 0.163 0.000 0.993 348 V HN 0.749 nan 8.190 nan 0.000 0.477 349 T N 2.853 117.332 114.554 -0.125 0.000 2.932 349 T HA 0.061 4.688 4.350 0.462 0.000 0.312 349 T C 1.177 175.860 174.700 -0.028 0.000 1.071 349 T CA -0.044 61.997 62.100 -0.099 0.000 1.128 349 T CB 0.733 69.650 68.868 0.081 0.000 0.984 349 T HN 0.673 nan 8.240 nan 0.000 0.549 350 R N 0.929 121.328 120.500 -0.169 0.000 2.075 350 R HA -0.101 4.516 4.340 0.462 0.000 0.232 350 R C 2.318 178.542 176.300 -0.126 0.000 1.126 350 R CA 1.265 57.178 56.100 -0.312 0.000 0.963 350 R CB -0.191 29.688 30.300 -0.702 0.000 0.858 350 R HN 0.783 nan 8.270 nan 0.000 0.435 351 E N 0.166 120.336 120.200 -0.051 0.000 2.058 351 E HA -0.230 4.397 4.350 0.462 0.000 0.194 351 E C 1.696 178.354 176.600 0.098 0.000 0.997 351 E CA 1.225 57.635 56.400 0.016 0.000 0.801 351 E CB -0.387 29.338 29.700 0.043 0.000 0.746 351 E HN 0.304 nan 8.360 nan 0.000 0.450 352 F N 1.545 121.496 119.950 0.001 0.000 2.091 352 F HA -0.203 4.547 4.527 0.372 0.000 0.299 352 F C 2.157 177.968 175.800 0.018 0.000 1.103 352 F CA 1.289 59.302 58.000 0.021 0.000 1.228 352 F CB -0.559 38.456 39.000 0.025 0.000 0.984 352 F HN -0.065 nan 8.300 nan 0.000 0.477 353 L N 0.336 121.457 121.223 -0.170 0.000 2.201 353 L HA -0.153 4.464 4.340 0.462 0.000 0.212 353 L C 2.465 179.241 176.870 -0.156 0.000 1.105 353 L CA 1.153 55.835 54.840 -0.263 0.000 0.775 353 L CB -0.542 41.498 42.059 -0.031 0.000 0.913 353 L HN 0.107 nan 8.230 nan 0.000 0.440 354 R N -1.112 119.339 120.500 -0.082 0.000 2.275 354 R HA 0.063 4.680 4.340 0.462 0.000 0.199 354 R C 1.531 177.801 176.300 -0.052 0.000 0.989 354 R CA 0.535 56.608 56.100 -0.046 0.000 1.016 354 R CB -0.329 29.953 30.300 -0.030 0.000 0.918 354 R HN 0.161 nan 8.270 nan 0.000 0.473 355 S N 1.132 116.785 115.700 -0.077 0.000 2.710 355 S HA 0.205 4.953 4.470 0.462 0.000 0.224 355 S C 0.608 175.147 174.600 -0.102 0.000 0.948 355 S CA 0.021 58.194 58.200 -0.046 0.000 0.949 355 S CB -0.088 63.137 63.200 0.041 0.000 0.778 355 S HN 0.149 nan 8.310 nan 0.000 0.498 356 L N 0.829 121.969 121.223 -0.139 0.000 2.448 356 L HA 0.448 5.065 4.340 0.462 0.000 0.258 356 L C 1.152 178.005 176.870 -0.027 0.000 1.104 356 L CA -1.100 53.662 54.840 -0.130 0.000 0.800 356 L CB 0.404 42.361 42.059 -0.169 0.000 1.241 356 L HN 0.067 nan 8.230 nan 0.000 0.472 357 R N 0.243 120.750 120.500 0.012 0.000 2.919 357 R HA -0.087 4.530 4.340 0.462 0.000 0.271 357 R C 1.106 177.453 176.300 0.078 0.000 0.995 357 R CA -0.121 56.024 56.100 0.074 0.000 1.158 357 R CB 0.448 30.848 30.300 0.166 0.000 1.071 357 R HN 0.475 nan 8.270 nan 0.000 0.476 358 K N 1.722 122.143 120.400 0.036 0.000 1.985 358 K HA -0.114 4.483 4.320 0.462 0.000 0.210 358 K C -0.757 175.802 176.600 -0.069 0.000 1.047 358 K CA 1.738 58.017 56.287 -0.014 0.000 0.932 358 K CB -1.249 31.233 32.500 -0.029 0.000 0.716 358 K HN 0.559 nan 8.250 nan 0.000 0.439 359 P HA -0.163 nan 4.420 nan 0.000 0.213 359 P C 1.303 178.345 177.300 -0.430 0.000 1.170 359 P CA 1.409 64.290 63.100 -0.365 0.000 0.898 359 P CB -0.157 31.187 31.700 -0.593 0.000 0.787 360 F N 1.080 120.922 119.950 -0.179 0.000 2.100 360 F HA -0.033 4.801 4.527 0.511 0.000 0.184 360 F C 2.587 178.325 175.800 -0.104 0.000 0.714 360 F CA 1.413 59.307 58.000 -0.177 0.000 1.106 360 F CB -1.635 37.253 39.000 -0.186 0.000 2.203 360 F HN 0.069 nan 8.300 nan 0.000 0.664 361 S N -0.020 115.784 115.700 0.174 0.000 2.189 361 S HA -0.410 4.337 4.470 0.462 0.000 0.208 361 S C 0.682 175.306 174.600 0.040 0.000 1.231 361 S CA 1.838 60.071 58.200 0.055 0.000 1.820 361 S CB -2.508 60.701 63.200 0.016 0.000 2.535 361 S HN 0.757 nan 8.310 nan 0.000 0.618 362 D N 0.946 121.359 120.400 0.021 0.000 2.395 362 D HA 0.496 5.413 4.640 0.462 0.000 0.226 362 D C 0.861 177.172 176.300 0.019 0.000 1.146 362 D CA 0.192 54.199 54.000 0.012 0.000 0.830 362 D CB -0.124 40.668 40.800 -0.014 0.000 0.958 362 D HN 0.708 nan 8.370 nan 0.000 0.501 363 I N 0.624 121.223 120.570 0.050 0.000 4.025 363 I HA 0.172 4.619 4.170 0.462 0.000 0.336 363 I C 0.564 176.744 176.117 0.105 0.000 1.390 363 I CA 0.002 61.351 61.300 0.083 0.000 1.099 363 I CB 0.214 38.279 38.000 0.108 0.000 1.049 363 I HN 0.091 nan 8.210 nan 0.000 0.394 364 I N -3.690 116.930 120.570 0.083 0.000 4.730 364 I HA 0.222 4.670 4.170 0.462 0.000 0.332 364 I C 1.635 177.829 176.117 0.130 0.000 1.299 364 I CA -0.038 61.303 61.300 0.068 0.000 1.294 364 I CB -0.356 37.719 38.000 0.126 0.000 1.317 364 I HN -0.040 nan 8.210 nan 0.000 0.457 365 E N 2.997 123.287 120.200 0.150 0.000 2.072 365 E HA -0.042 4.585 4.350 0.462 0.000 0.190 365 E C -0.501 176.193 176.600 0.156 0.000 0.982 365 E CA 1.561 58.083 56.400 0.202 0.000 0.803 365 E CB -0.940 28.823 29.700 0.104 0.000 0.755 365 E HN 0.394 nan 8.360 nan 0.000 0.453 366 P HA -0.139 nan 4.420 nan 0.000 0.218 366 P C 0.980 178.285 177.300 0.007 0.000 1.149 366 P CA 1.191 64.313 63.100 0.036 0.000 0.817 366 P CB -0.020 31.676 31.700 -0.007 0.000 0.785 367 K N -1.182 119.147 120.400 -0.119 0.000 2.211 367 K HA -0.057 4.540 4.320 0.462 0.000 0.203 367 K C 2.080 178.613 176.600 -0.113 0.000 1.050 367 K CA 0.901 57.031 56.287 -0.261 0.000 0.945 367 K CB -0.870 31.337 32.500 -0.488 0.000 0.732 367 K HN 0.193 nan 8.250 nan 0.000 0.451 368 F N 2.308 122.262 119.950 0.007 0.000 2.128 368 F HA -0.051 4.747 4.527 0.451 0.000 0.295 368 F C 2.329 178.180 175.800 0.084 0.000 1.100 368 F CA 1.063 59.092 58.000 0.049 0.000 1.260 368 F CB -0.323 38.694 39.000 0.029 0.000 1.009 368 F HN 0.062 nan 8.300 nan 0.000 0.476 369 E N -0.620 119.738 120.200 0.264 0.000 2.114 369 E HA -0.313 4.314 4.350 0.462 0.000 0.199 369 E C 2.082 178.793 176.600 0.184 0.000 1.008 369 E CA 1.877 58.386 56.400 0.183 0.000 0.810 369 E CB -0.481 29.301 29.700 0.136 0.000 0.739 369 E HN 0.445 nan 8.360 nan 0.000 0.456 370 F N 0.882 120.862 119.950 0.050 0.000 2.098 370 F HA -0.104 4.700 4.527 0.462 0.000 0.294 370 F C 2.302 178.158 175.800 0.094 0.000 1.107 370 F CA 1.250 59.282 58.000 0.053 0.000 1.234 370 F CB -0.248 38.745 39.000 -0.013 0.000 1.002 370 F HN -0.038 nan 8.300 nan 0.000 0.472 371 A N 0.208 123.255 122.820 0.378 0.000 1.917 371 A HA -0.196 4.401 4.320 0.462 0.000 0.219 371 A C 2.246 179.946 177.584 0.193 0.000 1.182 371 A CA 2.219 54.425 52.037 0.281 0.000 0.633 371 A CB -1.483 17.601 19.000 0.140 0.000 0.819 371 A HN 0.313 nan 8.150 nan 0.000 0.448 372 V N 0.260 120.277 119.914 0.171 0.000 2.214 372 V HA -0.378 4.019 4.120 0.462 0.000 0.247 372 V C 2.483 178.598 176.094 0.036 0.000 1.051 372 V CA 2.670 65.039 62.300 0.114 0.000 1.003 372 V CB -0.918 30.967 31.823 0.105 0.000 0.635 372 V HN 0.639 nan 8.190 nan 0.000 0.447 373 K N -0.463 119.927 120.400 -0.017 0.000 2.044 373 K HA -0.240 4.357 4.320 0.462 0.000 0.210 373 K C 2.092 178.601 176.600 -0.152 0.000 1.049 373 K CA 2.175 58.406 56.287 -0.094 0.000 0.927 373 K CB -0.540 31.881 32.500 -0.131 0.000 0.713 373 K HN 0.420 nan 8.250 nan 0.000 0.443 374 F N 2.193 121.924 119.950 -0.365 0.000 2.333 374 F HA -0.145 4.660 4.527 0.463 0.000 0.300 374 F C 1.245 176.925 175.800 -0.200 0.000 1.083 374 F CA 1.160 58.942 58.000 -0.364 0.000 1.395 374 F CB 0.011 38.742 39.000 -0.448 0.000 1.056 374 F HN 0.008 nan 8.300 nan 0.000 0.529 375 N N -0.120 118.556 118.700 -0.040 0.000 2.336 375 N HA 0.145 5.162 4.740 0.462 0.000 0.189 375 N C 1.553 176.972 175.510 -0.151 0.000 1.113 375 N CA 0.744 53.751 53.050 -0.071 0.000 0.858 375 N CB -0.016 38.504 38.487 0.055 0.000 0.970 375 N HN 0.308 nan 8.380 nan 0.000 0.471 376 A N -0.086 122.626 122.820 -0.179 0.000 2.119 376 A HA 0.101 4.698 4.320 0.462 0.000 0.216 376 A C 1.789 179.220 177.584 -0.255 0.000 1.152 376 A CA 0.434 52.372 52.037 -0.165 0.000 0.708 376 A CB -0.310 18.616 19.000 -0.123 0.000 0.805 376 A HN 0.228 nan 8.150 nan 0.000 0.460 377 L N -0.912 120.064 121.223 -0.411 0.000 2.465 377 L HA -0.019 4.599 4.340 0.462 0.000 0.224 377 L C 0.336 176.836 176.870 -0.617 0.000 1.145 377 L CA 0.571 55.038 54.840 -0.621 0.000 0.834 377 L CB -0.605 40.938 42.059 -0.859 0.000 0.944 377 L HN 0.448 nan 8.230 nan 0.000 0.451 378 E N 0.450 120.420 120.200 -0.384 0.000 2.389 378 E HA -0.208 4.419 4.350 0.462 0.000 0.243 378 E C -0.040 176.467 176.600 -0.155 0.000 1.154 378 E CA 0.014 56.280 56.400 -0.224 0.000 0.723 378 E CB -1.513 28.094 29.700 -0.154 0.000 1.261 378 E HN 0.442 nan 8.360 nan 0.000 0.390 379 L N 0.574 121.635 121.223 -0.269 0.000 2.476 379 L HA 0.208 4.825 4.340 0.462 0.000 0.255 379 L C 0.772 177.647 176.870 0.008 0.000 1.218 379 L CA 0.410 55.152 54.840 -0.163 0.000 0.819 379 L CB 0.271 42.148 42.059 -0.303 0.000 1.119 379 L HN 0.194 nan 8.230 nan 0.000 0.485 380 D N -2.539 117.907 120.400 0.077 0.000 2.552 380 D HA 0.142 5.059 4.640 0.462 0.000 0.239 380 D C 0.181 176.532 176.300 0.084 0.000 1.139 380 D CA -0.601 53.457 54.000 0.096 0.000 0.914 380 D CB 1.005 41.873 40.800 0.114 0.000 1.461 380 D HN 0.363 nan 8.370 nan 0.000 0.462 381 D N 0.089 120.568 120.400 0.130 0.000 2.200 381 D HA -0.274 4.643 4.640 0.462 0.000 0.192 381 D C 1.922 178.213 176.300 -0.014 0.000 1.008 381 D CA 2.472 56.540 54.000 0.113 0.000 0.872 381 D CB -0.362 40.677 40.800 0.397 0.000 0.923 381 D HN 0.543 nan 8.370 nan 0.000 0.447 382 S N 1.199 116.949 115.700 0.082 0.000 2.359 382 S HA -0.206 4.541 4.470 0.462 0.000 0.223 382 S C 1.536 176.047 174.600 -0.148 0.000 1.039 382 S CA 1.541 59.666 58.200 -0.126 0.000 1.042 382 S CB -0.355 62.757 63.200 -0.148 0.000 0.915 382 S HN 0.161 nan 8.310 nan 0.000 0.439 383 D N 1.585 121.987 120.400 0.003 0.000 2.117 383 D HA -0.001 4.916 4.640 0.462 0.000 0.198 383 D C 1.990 178.274 176.300 -0.028 0.000 0.982 383 D CA 0.655 54.653 54.000 -0.003 0.000 0.828 383 D CB -0.558 40.269 40.800 0.045 0.000 0.967 383 D HN 0.276 nan 8.370 nan 0.000 0.464 384 L N 1.442 122.612 121.223 -0.088 0.000 2.042 384 L HA -0.123 4.494 4.340 0.462 0.000 0.210 384 L C 2.462 179.192 176.870 -0.233 0.000 1.076 384 L CA 1.268 56.057 54.840 -0.085 0.000 0.749 384 L CB -1.055 40.931 42.059 -0.121 0.000 0.893 384 L HN -0.029 nan 8.230 nan 0.000 0.432 385 A N -0.918 121.549 122.820 -0.589 0.000 1.917 385 A HA -0.215 4.382 4.320 0.462 0.000 0.219 385 A C 2.284 179.918 177.584 0.084 0.000 1.182 385 A CA 2.081 53.902 52.037 -0.359 0.000 0.633 385 A CB -0.762 18.140 19.000 -0.163 0.000 0.819 385 A HN 0.446 nan 8.150 nan 0.000 0.448 386 L N -2.708 118.544 121.223 0.048 0.000 2.131 386 L HA -0.021 4.596 4.340 0.462 0.000 0.206 386 L C 2.411 179.393 176.870 0.187 0.000 1.087 386 L CA 1.114 56.033 54.840 0.132 0.000 0.767 386 L CB -0.443 41.656 42.059 0.066 0.000 0.917 386 L HN 0.479 nan 8.230 nan 0.000 0.441 387 F N 0.273 120.244 119.950 0.035 0.000 2.365 387 F HA -0.179 4.624 4.527 0.460 0.000 0.300 387 F C 2.145 178.003 175.800 0.097 0.000 1.090 387 F CA 0.971 59.011 58.000 0.067 0.000 1.408 387 F CB 0.229 39.287 39.000 0.097 0.000 1.060 387 F HN -0.078 nan 8.300 nan 0.000 0.534 388 I N 0.244 120.916 120.570 0.169 0.000 2.270 388 I HA -0.088 4.359 4.170 0.462 0.000 0.239 388 I C 2.768 178.992 176.117 0.178 0.000 1.080 388 I CA 1.312 62.679 61.300 0.111 0.000 1.383 388 I CB -1.937 36.107 38.000 0.074 0.000 1.097 388 I HN 0.130 nan 8.210 nan 0.000 0.420 389 A N 1.033 124.060 122.820 0.345 0.000 1.986 389 A HA -0.165 4.432 4.320 0.462 0.000 0.220 389 A C 2.514 180.194 177.584 0.159 0.000 1.171 389 A CA 2.060 54.278 52.037 0.301 0.000 0.640 389 A CB -0.705 18.446 19.000 0.252 0.000 0.811 389 A HN 0.436 nan 8.150 nan 0.000 0.451 390 A N 0.176 123.053 122.820 0.095 0.000 1.873 390 A HA -0.040 4.557 4.320 0.462 0.000 0.215 390 A C 2.110 179.686 177.584 -0.013 0.000 1.186 390 A CA 1.640 53.699 52.037 0.037 0.000 0.616 390 A CB -0.642 18.339 19.000 -0.033 0.000 0.823 390 A HN 1.056 nan 8.150 nan 0.000 0.442 391 I N -0.974 119.533 120.570 -0.105 0.000 2.361 391 I HA -0.173 4.274 4.170 0.462 0.000 0.251 391 I C 1.869 177.999 176.117 0.020 0.000 1.133 391 I CA 1.536 62.782 61.300 -0.089 0.000 1.413 391 I CB -0.237 37.659 38.000 -0.175 0.000 1.073 391 I HN 0.217 nan 8.210 nan 0.000 0.424 392 I N 0.492 121.104 120.570 0.070 0.000 2.286 392 I HA -0.118 4.329 4.170 0.462 0.000 0.245 392 I C 1.310 177.533 176.117 0.177 0.000 1.104 392 I CA 1.102 62.474 61.300 0.121 0.000 1.397 392 I CB -0.351 37.712 38.000 0.106 0.000 1.072 392 I HN 0.097 nan 8.210 nan 0.000 0.417 393 L N 1.182 122.508 121.223 0.171 0.000 2.437 393 L HA 0.084 4.701 4.340 0.462 0.000 0.243 393 L C -0.325 176.617 176.870 0.120 0.000 1.346 393 L CA -0.367 54.585 54.840 0.186 0.000 1.233 393 L CB -0.139 42.039 42.059 0.199 0.000 1.436 393 L HN 0.282 nan 8.230 nan 0.000 0.416 394 C N 0.506 119.869 119.300 0.105 0.000 2.264 394 C HA 0.525 5.262 4.460 0.462 0.000 0.324 394 C C 1.768 176.791 174.990 0.055 0.000 1.267 394 C CA -0.611 58.448 59.018 0.069 0.000 1.618 394 C CB 0.429 28.204 27.740 0.058 0.000 2.278 394 C HN 0.840 nan 8.230 nan 0.000 0.499 395 G N 2.931 111.756 108.800 0.041 0.000 2.572 395 G HA2 -0.066 4.171 3.960 0.462 0.000 0.216 395 G HA3 -0.066 4.171 3.960 0.462 0.000 0.216 395 G C 0.827 175.727 174.900 0.000 0.000 1.133 395 G CA 0.478 45.592 45.100 0.023 0.000 0.791 395 G HN 0.855 nan 8.290 nan 0.000 0.538 396 D N 0.725 121.123 120.400 -0.003 0.000 2.371 396 D HA 0.019 4.936 4.640 0.462 0.000 0.234 396 D C 0.759 177.011 176.300 -0.080 0.000 1.049 396 D CA 0.213 54.196 54.000 -0.028 0.000 0.907 396 D CB 0.168 40.960 40.800 -0.012 0.000 0.891 396 D HN 0.041 nan 8.370 nan 0.000 0.531 397 R N 1.526 121.975 120.500 -0.085 0.000 2.442 397 R HA 0.257 4.874 4.340 0.462 0.000 0.291 397 R C -2.295 173.833 176.300 -0.286 0.000 1.069 397 R CA -2.119 53.859 56.100 -0.204 0.000 1.022 397 R CB -0.527 29.740 30.300 -0.055 0.000 0.976 397 R HN -0.012 nan 8.270 nan 0.000 0.443 398 P HA 0.087 nan 4.420 nan 0.000 0.268 398 P C 0.509 177.704 177.300 -0.174 0.000 1.204 398 P CA 0.441 63.309 63.100 -0.387 0.000 0.768 398 P CB 0.658 32.050 31.700 -0.513 0.000 0.842 399 G N 1.473 110.234 108.800 -0.064 0.000 2.155 399 G HA2 -0.247 3.991 3.960 0.462 0.000 0.257 399 G HA3 -0.247 3.991 3.960 0.462 0.000 0.257 399 G C -0.081 174.826 174.900 0.012 0.000 0.983 399 G CA -0.473 44.630 45.100 0.005 0.000 0.676 399 G HN 0.506 nan 8.290 nan 0.000 0.528 400 L N 0.167 121.383 121.223 -0.010 0.000 2.416 400 L HA 0.618 5.235 4.340 0.462 0.000 0.272 400 L C 1.726 178.597 176.870 0.002 0.000 1.161 400 L CA 0.837 55.679 54.840 0.004 0.000 0.845 400 L CB 1.073 43.128 42.059 -0.006 0.000 1.119 400 L HN 0.313 nan 8.230 nan 0.000 0.464 401 M N 3.012 122.618 119.600 0.010 0.000 2.276 401 M HA 0.055 4.812 4.480 0.462 0.000 0.262 401 M C 0.507 176.815 176.300 0.015 0.000 1.098 401 M CA 0.856 56.159 55.300 0.006 0.000 1.167 401 M CB 0.179 32.780 32.600 0.002 0.000 1.337 401 M HN 0.655 nan 8.290 nan 0.000 0.446 402 N N 1.184 119.901 118.700 0.028 0.000 3.301 402 N HA 0.153 5.170 4.740 0.462 0.000 0.289 402 N C 0.528 176.048 175.510 0.017 0.000 1.343 402 N CA -0.056 53.013 53.050 0.030 0.000 1.136 402 N CB 0.354 38.871 38.487 0.050 0.000 1.402 402 N HN 0.140 nan 8.380 nan 0.000 0.516 403 V N 2.304 122.225 119.914 0.011 0.000 2.255 403 V HA -0.169 4.228 4.120 0.462 0.000 0.247 403 V C -0.612 175.490 176.094 0.013 0.000 1.051 403 V CA 1.749 64.054 62.300 0.008 0.000 1.018 403 V CB -1.229 30.595 31.823 0.002 0.000 0.641 403 V HN 0.410 nan 8.190 nan 0.000 0.445 404 P HA -0.202 nan 4.420 nan 0.000 0.216 404 P C 1.733 179.042 177.300 0.016 0.000 1.153 404 P CA 1.661 64.769 63.100 0.013 0.000 0.858 404 P CB -0.068 31.640 31.700 0.012 0.000 0.789 405 R N 0.025 120.534 120.500 0.015 0.000 2.070 405 R HA -0.104 4.513 4.340 0.462 0.000 0.233 405 R C 1.882 178.193 176.300 0.019 0.000 1.137 405 R CA 1.822 57.930 56.100 0.013 0.000 0.945 405 R CB -1.491 28.813 30.300 0.006 0.000 0.845 405 R HN -0.044 nan 8.270 nan 0.000 0.430 406 V N 1.645 121.570 119.914 0.018 0.000 2.220 406 V HA -0.280 4.118 4.120 0.462 0.000 0.246 406 V C 2.161 178.283 176.094 0.045 0.000 1.049 406 V CA 2.420 64.739 62.300 0.031 0.000 1.003 406 V CB -0.750 31.090 31.823 0.029 0.000 0.634 406 V HN 0.470 nan 8.190 nan 0.000 0.444 407 E N 0.469 120.691 120.200 0.036 0.000 2.169 407 E HA -0.309 4.318 4.350 0.462 0.000 0.202 407 E C 2.253 178.877 176.600 0.041 0.000 1.016 407 E CA 1.524 57.947 56.400 0.038 0.000 0.817 407 E CB -0.395 29.321 29.700 0.027 0.000 0.736 407 E HN 0.644 nan 8.360 nan 0.000 0.462 408 A N 1.216 124.057 122.820 0.034 0.000 1.873 408 A HA -0.149 4.448 4.320 0.462 0.000 0.215 408 A C 2.204 179.813 177.584 0.042 0.000 1.186 408 A CA 1.107 53.161 52.037 0.030 0.000 0.616 408 A CB -0.532 18.480 19.000 0.021 0.000 0.823 408 A HN 0.142 nan 8.150 nan 0.000 0.442 409 I N -0.433 120.174 120.570 0.062 0.000 2.286 409 I HA -0.299 4.148 4.170 0.462 0.000 0.248 409 I C 2.721 178.910 176.117 0.119 0.000 1.115 409 I CA 1.702 63.063 61.300 0.102 0.000 1.392 409 I CB -0.455 37.624 38.000 0.131 0.000 1.065 409 I HN 0.562 nan 8.210 nan 0.000 0.418 410 Q N 1.613 121.474 119.800 0.102 0.000 1.985 410 Q HA -0.329 4.288 4.340 0.462 0.000 0.207 410 Q C 1.851 177.910 176.000 0.099 0.000 0.996 410 Q CA 2.652 58.520 55.803 0.108 0.000 0.851 410 Q CB -0.237 28.552 28.738 0.085 0.000 0.921 410 Q HN 0.424 nan 8.270 nan 0.000 0.418 411 D N -0.940 119.503 120.400 0.071 0.000 2.157 411 D HA -0.246 4.671 4.640 0.462 0.000 0.191 411 D C 1.894 178.219 176.300 0.042 0.000 1.004 411 D CA 2.565 56.600 54.000 0.059 0.000 0.854 411 D CB -0.300 40.521 40.800 0.036 0.000 0.936 411 D HN 0.567 nan 8.370 nan 0.000 0.446 412 T N -1.504 113.045 114.554 -0.008 0.000 2.915 412 T HA -0.112 4.515 4.350 0.462 0.000 0.269 412 T C 2.055 176.678 174.700 -0.129 0.000 1.071 412 T CA 0.816 62.835 62.100 -0.136 0.000 1.132 412 T CB -0.316 68.390 68.868 -0.271 0.000 0.878 412 T HN 0.128 nan 8.240 nan 0.000 0.479 413 I N 1.087 121.703 120.570 0.077 0.000 2.163 413 I HA -0.017 4.430 4.170 0.462 0.000 0.240 413 I C 2.577 178.829 176.117 0.224 0.000 1.081 413 I CA 1.200 62.652 61.300 0.253 0.000 1.353 413 I CB -1.050 37.109 38.000 0.265 0.000 1.054 413 I HN 0.334 nan 8.210 nan 0.000 0.407 414 L N -0.012 121.331 121.223 0.199 0.000 2.353 414 L HA -0.166 4.451 4.340 0.462 0.000 0.220 414 L C 2.610 179.684 176.870 0.341 0.000 1.133 414 L CA 0.977 55.990 54.840 0.288 0.000 0.798 414 L CB -0.433 41.786 42.059 0.267 0.000 0.922 414 L HN 0.208 nan 8.230 nan 0.000 0.445 415 R N -0.889 119.742 120.500 0.218 0.000 2.156 415 R HA 0.069 4.687 4.340 0.462 0.000 0.207 415 R C 2.432 178.951 176.300 0.366 0.000 1.040 415 R CA 0.850 57.094 56.100 0.240 0.000 1.013 415 R CB -0.121 30.283 30.300 0.174 0.000 0.931 415 R HN 0.279 nan 8.270 nan 0.000 0.465 416 A N 1.038 124.003 122.820 0.242 0.000 1.898 416 A HA -0.144 4.453 4.320 0.462 0.000 0.216 416 A C 1.952 179.766 177.584 0.384 0.000 1.181 416 A CA 1.043 53.250 52.037 0.283 0.000 0.620 416 A CB -0.410 18.775 19.000 0.309 0.000 0.819 416 A HN 0.261 nan 8.150 nan 0.000 0.442 417 L N -0.253 121.185 121.223 0.358 0.000 2.201 417 L HA -0.064 4.553 4.340 0.462 0.000 0.212 417 L C 2.057 179.230 176.870 0.505 0.000 1.105 417 L CA 2.430 57.467 54.840 0.329 0.000 0.775 417 L CB -0.475 41.694 42.059 0.184 0.000 0.913 417 L HN 0.464 nan 8.230 nan 0.000 0.440 418 E N 0.198 120.777 120.200 0.631 0.000 1.998 418 E HA -0.247 4.380 4.350 0.462 0.000 0.196 418 E C 1.886 178.588 176.600 0.170 0.000 1.003 418 E CA 2.237 58.883 56.400 0.409 0.000 0.829 418 E CB -0.726 28.922 29.700 -0.087 0.000 0.777 418 E HN 0.475 nan 8.360 nan 0.000 0.460 419 F N -0.371 119.679 119.950 0.167 0.000 2.269 419 F HA -0.049 4.755 4.527 0.461 0.000 0.301 419 F C 2.512 178.401 175.800 0.148 0.000 1.082 419 F CA 1.476 59.547 58.000 0.118 0.000 1.360 419 F CB -0.775 38.276 39.000 0.085 0.000 1.041 419 F HN 0.300 nan 8.300 nan 0.000 0.512 420 H N 0.229 119.480 119.070 0.301 0.000 2.389 420 H HA -0.026 4.807 4.556 0.462 0.000 0.299 420 H C 1.855 177.289 175.328 0.176 0.000 1.081 420 H CA 1.396 57.570 56.048 0.211 0.000 1.345 420 H CB -0.149 29.727 29.762 0.189 0.000 1.393 420 H HN 0.183 nan 8.280 nan 0.000 0.520 421 L N 0.159 121.519 121.223 0.229 0.000 2.622 421 L HA -0.053 4.565 4.340 0.462 0.000 0.233 421 L C 1.764 178.700 176.870 0.109 0.000 1.156 421 L CA 0.649 55.567 54.840 0.131 0.000 0.866 421 L CB -0.174 41.918 42.059 0.055 0.000 0.980 421 L HN 0.475 nan 8.230 nan 0.000 0.448 422 Q N -0.644 119.209 119.800 0.089 0.000 2.324 422 Q HA 0.057 4.674 4.340 0.462 0.000 0.207 422 Q C 2.414 178.439 176.000 0.042 0.000 0.928 422 Q CA 0.890 56.730 55.803 0.061 0.000 0.890 422 Q CB 0.217 28.986 28.738 0.052 0.000 1.001 422 Q HN 0.501 nan 8.270 nan 0.000 0.517 423 A N 1.138 123.961 122.820 0.004 0.000 1.841 423 A HA -0.209 4.388 4.320 0.462 0.000 0.214 423 A C 1.758 179.301 177.584 -0.068 0.000 1.195 423 A CA 1.911 53.923 52.037 -0.042 0.000 0.611 423 A CB -0.672 18.274 19.000 -0.089 0.000 0.835 423 A HN 0.277 nan 8.150 nan 0.000 0.443 424 N N -1.090 117.541 118.700 -0.115 0.000 2.109 424 N HA -0.045 4.972 4.740 0.462 0.000 0.188 424 N C -0.238 175.248 175.510 -0.041 0.000 1.034 424 N CA 0.969 53.985 53.050 -0.056 0.000 0.846 424 N CB -0.136 38.363 38.487 0.020 0.000 1.010 424 N HN 0.564 nan 8.380 nan 0.000 0.425 425 H N -1.040 118.029 119.070 -0.002 0.000 2.581 425 H HA 0.360 5.193 4.556 0.461 0.000 0.308 425 H C -2.065 173.295 175.328 0.053 0.000 1.040 425 H CA -2.097 53.989 56.048 0.064 0.000 1.231 425 H CB 1.677 31.564 29.762 0.209 0.000 1.396 425 H HN 0.201 nan 8.280 nan 0.000 0.467 426 P HA 0.226 nan 4.420 nan 0.000 0.239 426 P C -1.083 176.251 177.300 0.056 0.000 1.807 426 P CA -0.521 62.617 63.100 0.064 0.000 1.132 426 P CB 0.104 31.819 31.700 0.025 0.000 1.903 427 D N -0.545 119.909 120.400 0.090 0.000 3.719 427 D HA 0.487 5.404 4.640 0.462 0.000 0.292 427 D C -0.022 176.331 176.300 0.088 0.000 1.511 427 D CA -0.491 53.549 54.000 0.067 0.000 0.760 427 D CB -0.131 40.693 40.800 0.039 0.000 1.333 427 D HN 0.143 nan 8.370 nan 0.000 0.684 428 A N 0.449 123.331 122.820 0.104 0.000 4.275 428 A HA 0.726 5.323 4.320 0.462 0.000 0.123 428 A C -0.333 177.295 177.584 0.073 0.000 1.214 428 A CA 0.250 52.354 52.037 0.112 0.000 2.194 428 A CB 0.372 19.498 19.000 0.210 0.000 2.778 428 A HN 0.167 nan 8.150 nan 0.000 1.200 429 Q N -2.263 117.586 119.800 0.081 0.000 1.469 429 Q HA 0.017 4.635 4.340 0.462 0.000 0.142 429 Q C 0.694 176.689 176.000 -0.007 0.000 0.735 429 Q CA 0.951 56.762 55.803 0.014 0.000 0.682 429 Q CB -0.260 28.492 28.738 0.024 0.000 1.162 429 Q HN 0.972 nan 8.270 nan 0.000 0.341 430 Y N 1.052 121.349 120.300 -0.005 0.000 2.193 430 Y HA -0.011 4.816 4.550 0.462 0.000 0.285 430 Y C 0.392 176.275 175.900 -0.028 0.000 1.166 430 Y CA 0.736 58.809 58.100 -0.044 0.000 1.181 430 Y CB -0.551 37.845 38.460 -0.107 0.000 0.976 430 Y HN 0.069 nan 8.280 nan 0.000 0.520 431 L N 1.876 122.406 121.223 -1.155 0.000 2.791 431 L HA -0.012 4.605 4.340 0.462 0.000 0.276 431 L C -0.146 176.717 176.870 -0.012 0.000 1.136 431 L CA 0.857 55.169 54.840 -0.881 0.000 1.008 431 L CB -1.928 39.823 42.059 -0.514 0.000 1.348 431 L HN 0.494 nan 8.230 nan 0.000 0.476 432 F N 0.258 120.079 119.950 -0.214 0.000 2.523 432 F HA -0.314 4.491 4.527 0.463 0.000 0.749 432 F C -0.810 174.987 175.800 -0.004 0.000 0.485 432 F CA 1.271 59.240 58.000 -0.052 0.000 0.779 432 F CB -2.356 36.602 39.000 -0.070 0.000 1.624 432 F HN 0.436 nan 8.300 nan 0.000 0.277 433 P HA -0.158 nan 4.420 nan 0.000 0.220 433 P C 0.893 178.253 177.300 0.100 0.000 1.144 433 P CA 2.479 65.649 63.100 0.116 0.000 0.800 433 P CB -0.024 31.719 31.700 0.072 0.000 0.772 434 K N -1.529 118.921 120.400 0.083 0.000 2.240 434 K HA 0.079 4.676 4.320 0.462 0.000 0.202 434 K C 2.122 178.792 176.600 0.116 0.000 1.053 434 K CA 0.110 56.450 56.287 0.088 0.000 0.973 434 K CB -0.557 31.998 32.500 0.092 0.000 0.924 434 K HN -0.022 nan 8.250 nan 0.000 0.477 435 L N 1.609 122.884 121.223 0.086 0.000 2.017 435 L HA -0.119 4.498 4.340 0.462 0.000 0.208 435 L C 2.038 179.129 176.870 0.368 0.000 1.073 435 L CA 1.420 56.358 54.840 0.162 0.000 0.745 435 L CB -0.373 41.666 42.059 -0.033 0.000 0.894 435 L HN 0.161 nan 8.230 nan 0.000 0.432 436 L N -0.926 120.426 121.223 0.216 0.000 2.141 436 L HA -0.185 4.432 4.340 0.462 0.000 0.209 436 L C 2.464 179.459 176.870 0.209 0.000 1.094 436 L CA 1.432 56.400 54.840 0.213 0.000 0.763 436 L CB -1.003 41.181 42.059 0.208 0.000 0.908 436 L HN 0.442 nan 8.230 nan 0.000 0.437 437 Q N 0.365 120.281 119.800 0.193 0.000 2.172 437 Q HA -0.160 4.458 4.340 0.462 0.000 0.200 437 Q C 2.031 178.168 176.000 0.229 0.000 0.964 437 Q CA 1.535 57.441 55.803 0.172 0.000 0.855 437 Q CB 0.027 28.844 28.738 0.132 0.000 0.918 437 Q HN 0.288 nan 8.270 nan 0.000 0.444 438 K N -0.542 120.042 120.400 0.305 0.000 2.288 438 K HA 0.006 4.603 4.320 0.462 0.000 0.201 438 K C 1.879 178.800 176.600 0.534 0.000 1.048 438 K CA 1.100 57.654 56.287 0.446 0.000 0.956 438 K CB 0.000 32.809 32.500 0.515 0.000 0.746 438 K HN 0.349 nan 8.250 nan 0.000 0.461 439 M N -0.188 119.666 119.600 0.424 0.000 2.319 439 M HA -0.061 4.696 4.480 0.462 0.000 0.265 439 M C 2.243 178.651 176.300 0.180 0.000 1.068 439 M CA 1.092 56.533 55.300 0.236 0.000 1.118 439 M CB -0.093 32.546 32.600 0.066 0.000 1.395 439 M HN 0.141 nan 8.290 nan 0.000 0.435 440 A N 0.268 123.205 122.820 0.194 0.000 1.935 440 A HA -0.095 4.502 4.320 0.462 0.000 0.214 440 A C 1.654 179.345 177.584 0.179 0.000 1.178 440 A CA 1.205 53.334 52.037 0.154 0.000 0.640 440 A CB -0.380 18.700 19.000 0.133 0.000 0.825 440 A HN 0.307 nan 8.150 nan 0.000 0.447 441 D N 0.292 120.841 120.400 0.249 0.000 2.178 441 D HA -0.114 4.803 4.640 0.462 0.000 0.201 441 D C 1.800 178.269 176.300 0.282 0.000 0.980 441 D CA 0.927 55.106 54.000 0.298 0.000 0.842 441 D CB -0.232 40.823 40.800 0.426 0.000 0.948 441 D HN 0.436 nan 8.370 nan 0.000 0.472 442 L N -0.056 121.317 121.223 0.250 0.000 2.179 442 L HA -0.030 4.587 4.340 0.462 0.000 0.208 442 L C 2.397 179.319 176.870 0.087 0.000 1.096 442 L CA 0.447 55.324 54.840 0.061 0.000 0.779 442 L CB -0.031 42.049 42.059 0.036 0.000 0.922 442 L HN -0.118 nan 8.230 nan 0.000 0.443 443 R N -0.385 120.182 120.500 0.112 0.000 2.237 443 R HA -0.151 4.466 4.340 0.462 0.000 0.219 443 R C 2.205 178.572 176.300 0.112 0.000 1.080 443 R CA 1.032 57.196 56.100 0.107 0.000 0.995 443 R CB 0.006 30.363 30.300 0.095 0.000 0.875 443 R HN 0.356 nan 8.270 nan 0.000 0.462 444 Q N -0.522 119.345 119.800 0.112 0.000 2.304 444 Q HA -0.008 4.609 4.340 0.462 0.000 0.204 444 Q C 1.904 177.963 176.000 0.098 0.000 0.936 444 Q CA 0.361 56.225 55.803 0.102 0.000 0.878 444 Q CB 0.075 28.873 28.738 0.100 0.000 0.983 444 Q HN 0.412 nan 8.270 nan 0.000 0.516 445 L N 0.913 122.188 121.223 0.086 0.000 2.012 445 L HA -0.182 4.436 4.340 0.462 0.000 0.210 445 L C 2.211 179.156 176.870 0.124 0.000 1.073 445 L CA 1.330 56.191 54.840 0.035 0.000 0.748 445 L CB -0.367 41.632 42.059 -0.100 0.000 0.891 445 L HN 0.138 nan 8.230 nan 0.000 0.431 446 V N -0.429 119.611 119.914 0.211 0.000 2.343 446 V HA -0.279 4.118 4.120 0.462 0.000 0.247 446 V C 2.576 178.814 176.094 0.241 0.000 1.051 446 V CA 2.210 64.699 62.300 0.315 0.000 1.036 446 V CB -0.729 31.235 31.823 0.234 0.000 0.654 446 V HN 0.503 nan 8.190 nan 0.000 0.451 447 T N -0.087 114.564 114.554 0.161 0.000 2.720 447 T HA -0.250 4.377 4.350 0.462 0.000 0.268 447 T C 1.870 176.621 174.700 0.084 0.000 1.037 447 T CA 1.946 64.117 62.100 0.118 0.000 1.144 447 T CB -0.221 68.702 68.868 0.092 0.000 0.864 447 T HN 0.785 nan 8.240 nan 0.000 0.444 448 E N 0.055 120.304 120.200 0.082 0.000 2.152 448 E HA -0.218 4.409 4.350 0.462 0.000 0.192 448 E C 2.032 178.653 176.600 0.036 0.000 0.983 448 E CA 1.103 57.528 56.400 0.043 0.000 0.818 448 E CB -0.231 29.492 29.700 0.037 0.000 0.758 448 E HN 0.640 nan 8.360 nan 0.000 0.467 449 H N 0.220 119.289 119.070 -0.002 0.000 2.389 449 H HA 0.101 4.931 4.556 0.457 0.000 0.299 449 H C 1.822 177.093 175.328 -0.094 0.000 1.081 449 H CA 1.855 57.898 56.048 -0.007 0.000 1.345 449 H CB -0.082 29.760 29.762 0.134 0.000 1.393 449 H HN 0.272 nan 8.280 nan 0.000 0.520 450 A N 0.037 122.794 122.820 -0.105 0.000 2.015 450 A HA -0.134 4.463 4.320 0.462 0.000 0.219 450 A C 2.211 179.618 177.584 -0.294 0.000 1.163 450 A CA 1.363 53.214 52.037 -0.310 0.000 0.646 450 A CB -0.300 18.700 19.000 -0.001 0.000 0.806 450 A HN 0.604 nan 8.150 nan 0.000 0.448 451 Q N -0.851 118.847 119.800 -0.170 0.000 2.020 451 Q HA -0.046 4.571 4.340 0.462 0.000 0.198 451 Q C 2.189 178.074 176.000 -0.192 0.000 0.974 451 Q CA 1.600 57.318 55.803 -0.141 0.000 0.829 451 Q CB -0.275 28.417 28.738 -0.077 0.000 0.894 451 Q HN 0.692 nan 8.270 nan 0.000 0.433 452 M N -0.239 119.234 119.600 -0.211 0.000 2.082 452 M HA -0.222 4.536 4.480 0.462 0.000 0.258 452 M C 2.149 178.271 176.300 -0.298 0.000 1.069 452 M CA 1.182 56.342 55.300 -0.234 0.000 1.102 452 M CB -0.290 32.179 32.600 -0.219 0.000 1.336 452 M HN 0.272 nan 8.290 nan 0.000 0.404 453 M N 0.545 119.901 119.600 -0.407 0.000 2.106 453 M HA -0.248 4.509 4.480 0.462 0.000 0.259 453 M C 2.338 178.468 176.300 -0.283 0.000 1.068 453 M CA 2.039 57.095 55.300 -0.407 0.000 1.100 453 M CB -1.425 30.727 32.600 -0.747 0.000 1.351 453 M HN 0.482 nan 8.290 nan 0.000 0.404 454 Q N -0.319 119.324 119.800 -0.261 0.000 2.167 454 Q HA -0.130 4.488 4.340 0.462 0.000 0.202 454 Q C 2.085 178.004 176.000 -0.135 0.000 0.970 454 Q CA 2.040 57.746 55.803 -0.161 0.000 0.855 454 Q CB -0.454 28.211 28.738 -0.123 0.000 0.911 454 Q HN 0.494 nan 8.270 nan 0.000 0.438 455 R N 1.477 121.880 120.500 -0.161 0.000 2.073 455 R HA 0.066 4.683 4.340 0.462 0.000 0.229 455 R C 2.094 178.287 176.300 -0.179 0.000 1.120 455 R CA 1.415 57.425 56.100 -0.151 0.000 0.967 455 R CB -1.352 28.853 30.300 -0.158 0.000 0.862 455 R HN 0.443 nan 8.270 nan 0.000 0.436 456 I N 0.764 121.192 120.570 -0.238 0.000 2.163 456 I HA -0.280 4.167 4.170 0.462 0.000 0.243 456 I C 2.803 178.823 176.117 -0.162 0.000 1.085 456 I CA 1.786 62.911 61.300 -0.292 0.000 1.347 456 I CB -0.195 37.560 38.000 -0.409 0.000 1.044 456 I HN 0.355 nan 8.210 nan 0.000 0.408 457 K N 1.804 122.144 120.400 -0.101 0.000 2.280 457 K HA -0.216 4.381 4.320 0.462 0.000 0.202 457 K C 2.089 178.667 176.600 -0.037 0.000 1.047 457 K CA 1.799 58.066 56.287 -0.033 0.000 0.942 457 K CB 0.007 32.497 32.500 -0.016 0.000 0.739 457 K HN 0.303 nan 8.250 nan 0.000 0.457 458 K N 0.296 120.658 120.400 -0.064 0.000 2.356 458 K HA -0.013 4.584 4.320 0.462 0.000 0.195 458 K C 1.623 178.189 176.600 -0.056 0.000 1.037 458 K CA 1.211 57.467 56.287 -0.052 0.000 1.014 458 K CB -0.259 32.207 32.500 -0.057 0.000 0.815 458 K HN 0.534 nan 8.250 nan 0.000 0.507 459 T N -3.447 111.059 114.554 -0.081 0.000 2.969 459 T HA 0.131 4.758 4.350 0.462 0.000 0.258 459 T C 0.498 175.155 174.700 -0.072 0.000 0.962 459 T CA -0.032 62.022 62.100 -0.077 0.000 0.903 459 T CB 0.375 69.184 68.868 -0.099 0.000 1.177 459 T HN 0.145 nan 8.240 nan 0.000 0.511 460 E N 3.064 123.210 120.200 -0.090 0.000 2.320 460 E HA 0.144 4.771 4.350 0.462 0.000 0.234 460 E C 1.488 178.103 176.600 0.026 0.000 1.290 460 E CA 0.169 56.537 56.400 -0.053 0.000 1.545 460 E CB -0.030 29.591 29.700 -0.132 0.000 1.379 460 E HN 0.791 nan 8.360 nan 0.000 0.437 461 T N -1.413 113.154 114.554 0.021 0.000 2.836 461 T HA -0.230 4.397 4.350 0.462 0.000 0.268 461 T C 1.318 176.061 174.700 0.072 0.000 1.080 461 T CA 1.149 63.274 62.100 0.042 0.000 1.128 461 T CB 0.115 69.000 68.868 0.029 0.000 0.839 461 T HN 0.129 nan 8.240 nan 0.000 0.507 462 E N 1.193 121.446 120.200 0.090 0.000 2.076 462 E HA 0.004 4.631 4.350 0.462 0.000 0.190 462 E C 1.559 178.262 176.600 0.171 0.000 0.979 462 E CA 0.956 57.427 56.400 0.118 0.000 0.807 462 E CB -0.569 29.204 29.700 0.122 0.000 0.761 462 E HN 0.624 nan 8.360 nan 0.000 0.454 463 T N 1.571 116.254 114.554 0.216 0.000 2.851 463 T HA 0.184 4.811 4.350 0.462 0.000 0.298 463 T C 0.432 175.376 174.700 0.406 0.000 0.977 463 T CA -0.361 61.965 62.100 0.376 0.000 1.126 463 T CB 0.820 69.946 68.868 0.431 0.000 0.916 463 T HN 0.089 nan 8.240 nan 0.000 0.529 464 S N 4.511 120.490 115.700 0.466 0.000 2.655 464 S HA 0.676 5.423 4.470 0.462 0.000 0.265 464 S C -0.512 174.226 174.600 0.229 0.000 1.240 464 S CA -0.938 57.392 58.200 0.216 0.000 0.986 464 S CB 0.950 64.167 63.200 0.029 0.000 0.985 464 S HN 0.761 nan 8.310 nan 0.000 0.562 465 L N 1.073 122.365 121.223 0.115 0.000 2.431 465 L HA 0.408 5.025 4.340 0.462 0.000 0.266 465 L C -0.521 176.381 176.870 0.054 0.000 0.978 465 L CA -0.507 54.409 54.840 0.127 0.000 0.822 465 L CB 1.858 44.023 42.059 0.177 0.000 1.310 465 L HN 1.000 nan 8.230 nan 0.000 0.409 466 H N 5.662 124.699 119.070 -0.055 0.000 2.928 466 H HA 0.134 4.964 4.556 0.457 0.000 0.338 466 H C -1.958 173.355 175.328 -0.025 0.000 1.047 466 H CA -0.908 55.098 56.048 -0.071 0.000 1.435 466 H CB 1.397 31.103 29.762 -0.093 0.000 1.428 466 H HN 0.490 nan 8.280 nan 0.000 0.590 467 P HA -0.231 nan 4.420 nan 0.000 0.215 467 P C 1.836 179.230 177.300 0.157 0.000 1.163 467 P CA 0.998 64.100 63.100 0.004 0.000 0.894 467 P CB 0.152 31.782 31.700 -0.117 0.000 0.791 468 L N -1.468 119.981 121.223 0.376 0.000 2.081 468 L HA -0.174 4.443 4.340 0.462 0.000 0.212 468 L C 1.966 178.872 176.870 0.059 0.000 1.080 468 L CA 1.955 56.904 54.840 0.181 0.000 0.754 468 L CB -1.293 40.818 42.059 0.087 0.000 0.893 468 L HN -0.115 nan 8.230 nan 0.000 0.433 469 L N -1.016 120.274 121.223 0.112 0.000 2.313 469 L HA -0.051 4.566 4.340 0.462 0.000 0.214 469 L C 2.406 179.365 176.870 0.149 0.000 1.119 469 L CA 1.184 56.071 54.840 0.079 0.000 0.809 469 L CB -1.014 41.139 42.059 0.157 0.000 0.933 469 L HN 0.364 nan 8.230 nan 0.000 0.449 470 Q N -0.600 119.290 119.800 0.150 0.000 2.245 470 Q HA -0.087 4.531 4.340 0.462 0.000 0.201 470 Q C 1.944 177.995 176.000 0.085 0.000 0.955 470 Q CA 0.727 56.618 55.803 0.148 0.000 0.870 470 Q CB 0.330 29.131 28.738 0.104 0.000 0.945 470 Q HN 0.460 nan 8.270 nan 0.000 0.461 471 E N 0.375 120.594 120.200 0.031 0.000 2.046 471 E HA -0.050 4.577 4.350 0.462 0.000 0.190 471 E C 2.155 178.707 176.600 -0.080 0.000 0.982 471 E CA 0.417 56.810 56.400 -0.013 0.000 0.800 471 E CB -0.056 29.633 29.700 -0.019 0.000 0.756 471 E HN 0.358 nan 8.360 nan 0.000 0.449 472 I N 0.460 120.934 120.570 -0.161 0.000 2.163 472 I HA -0.259 4.188 4.170 0.462 0.000 0.243 472 I C 0.636 176.540 176.117 -0.355 0.000 1.085 472 I CA 1.072 62.170 61.300 -0.337 0.000 1.347 472 I CB -0.229 37.489 38.000 -0.471 0.000 1.044 472 I HN -0.016 nan 8.210 nan 0.000 0.408 473 Y N 1.065 121.340 120.300 -0.041 0.000 2.335 473 Y HA 0.276 5.101 4.550 0.458 0.000 0.323 473 Y C 0.878 176.765 175.900 -0.021 0.000 1.224 473 Y CA -1.139 56.938 58.100 -0.038 0.000 1.241 473 Y CB 0.724 39.169 38.460 -0.025 0.000 1.235 473 Y HN 0.087 nan 8.280 nan 0.000 0.492 474 K N -0.602 119.895 120.400 0.161 0.000 2.450 474 K HA -0.076 4.521 4.320 0.462 0.000 0.156 474 K C -1.427 175.226 176.600 0.089 0.000 1.348 474 K CA 0.460 56.805 56.287 0.097 0.000 0.545 474 K CB -1.488 31.054 32.500 0.070 0.000 2.911 474 K HN 0.655 nan 8.250 nan 0.000 0.636 475 D N 0.113 120.584 120.400 0.119 0.000 1.921 475 D HA 0.131 5.048 4.640 0.462 0.000 0.470 475 D C 0.365 176.773 176.300 0.180 0.000 0.957 475 D CA 0.179 54.267 54.000 0.148 0.000 0.974 475 D CB 0.084 41.004 40.800 0.200 0.000 1.682 475 D HN 0.176 nan 8.370 nan 0.000 0.528 476 M N 0.886 120.612 119.600 0.210 0.000 2.245 476 M HA 0.391 5.148 4.480 0.462 0.000 0.330 476 M C 0.313 176.692 176.300 0.132 0.000 1.098 476 M CA 0.650 56.079 55.300 0.215 0.000 1.172 476 M CB 0.144 32.891 32.600 0.246 0.000 1.467 476 M HN 0.241 nan 8.290 nan 0.000 0.454 477 Y N 0.000 120.364 120.300 0.106 0.000 2.660 477 Y HA 0.000 4.827 4.550 0.462 0.000 0.201 477 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 477 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758