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 1zat_1_A DATA FIRST_RESID 217 DATA SEQUENCE KEQLASMNAI ANVKATYSIN GETFQIPSSD IMSWLTYNDG KVDLDTEQVR DATA SEQUENCE QYVTDLGTKY NTSTNDTKFK STKRGEVTVP VGTYSWTIQT DSETEALKKA DATA SEQUENCE ILAGQDFTRS PIVQGGTTAD HPLIEDTYIE VDLENQHMWY YKDGKVALET DATA SEQUENCE DIVSGKPTTP TPAGVFYVWN KEEDATLKGT NXXGTPYESP VNYWMPIDWT DATA SEQUENCE GVGIHDSDWQ PEYGGDLWKT RGSHGCINTP PSVMKELFGM VEKGTPVLVF 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 217 K HA 0.000 nan 4.320 nan 0.000 0.191 217 K C 0.000 176.614 176.600 0.023 0.000 0.988 217 K CA 0.000 56.302 56.287 0.025 0.000 0.838 217 K CB 0.000 32.528 32.500 0.046 0.000 1.064 218 E N 1.548 121.766 120.200 0.030 0.000 2.451 218 E HA 0.088 4.438 4.350 0.001 0.000 0.194 218 E C 0.329 176.953 176.600 0.040 0.000 1.027 218 E CA 0.360 56.776 56.400 0.027 0.000 0.914 218 E CB 0.448 30.160 29.700 0.020 0.000 1.054 218 E HN 0.344 nan 8.360 nan 0.000 0.461 219 Q N -0.170 119.668 119.800 0.064 0.000 2.541 219 Q HA 0.021 4.362 4.340 0.001 0.000 0.215 219 Q C 1.781 177.831 176.000 0.084 0.000 0.977 219 Q CA 0.335 56.193 55.803 0.092 0.000 0.934 219 Q CB 0.251 29.089 28.738 0.166 0.000 0.988 219 Q HN 0.316 nan 8.270 nan 0.000 0.521 220 L N -0.147 121.106 121.223 0.051 0.000 2.072 220 L HA -0.141 4.200 4.340 0.001 0.000 0.205 220 L C 2.394 179.282 176.870 0.029 0.000 1.079 220 L CA 0.864 55.722 54.840 0.030 0.000 0.752 220 L CB -0.449 41.613 42.059 0.006 0.000 0.906 220 L HN 0.234 nan 8.230 nan 0.000 0.436 221 A N -0.903 121.932 122.820 0.026 0.000 1.940 221 A HA -0.273 4.048 4.320 0.001 0.000 0.219 221 A C 2.502 180.103 177.584 0.027 0.000 1.176 221 A CA 2.171 54.221 52.037 0.021 0.000 0.631 221 A CB -0.698 18.313 19.000 0.018 0.000 0.814 221 A HN 0.453 nan 8.150 nan 0.000 0.446 222 S N -0.587 115.136 115.700 0.038 0.000 2.343 222 S HA -0.189 4.281 4.470 0.001 0.000 0.219 222 S C 2.125 176.754 174.600 0.048 0.000 1.033 222 S CA 1.852 60.078 58.200 0.043 0.000 1.014 222 S CB -0.456 62.774 63.200 0.051 0.000 0.915 222 S HN 0.536 nan 8.310 nan 0.000 0.435 223 M N 1.495 121.131 119.600 0.061 0.000 2.202 223 M HA -0.107 4.374 4.480 0.001 0.000 0.262 223 M C 2.009 178.333 176.300 0.040 0.000 1.063 223 M CA 1.256 56.594 55.300 0.063 0.000 1.097 223 M CB -0.591 32.056 32.600 0.078 0.000 1.382 223 M HN 0.393 nan 8.290 nan 0.000 0.413 224 N N 0.408 119.125 118.700 0.029 0.000 2.270 224 N HA -0.031 4.709 4.740 0.001 0.000 0.181 224 N C 1.759 177.278 175.510 0.015 0.000 1.016 224 N CA 1.383 54.443 53.050 0.016 0.000 0.870 224 N CB -0.035 38.458 38.487 0.010 0.000 0.979 224 N HN 0.327 nan 8.380 nan 0.000 0.431 225 A N 1.923 124.756 122.820 0.022 0.000 1.873 225 A HA -0.093 4.227 4.320 0.001 0.000 0.215 225 A C 2.197 179.798 177.584 0.028 0.000 1.186 225 A CA 0.988 53.038 52.037 0.022 0.000 0.616 225 A CB -0.682 18.333 19.000 0.026 0.000 0.823 225 A HN 0.427 nan 8.150 nan 0.000 0.442 226 I N -2.550 118.044 120.570 0.039 0.000 2.830 226 I HA 0.053 4.223 4.170 0.001 0.000 0.263 226 I C 2.068 178.203 176.117 0.029 0.000 1.230 226 I CA 1.295 62.626 61.300 0.051 0.000 1.480 226 I CB -0.081 37.961 38.000 0.071 0.000 1.095 226 I HN 0.180 nan 8.210 nan 0.000 0.455 227 A N 1.335 124.163 122.820 0.013 0.000 2.014 227 A HA -0.035 4.285 4.320 0.001 0.000 0.218 227 A C 1.834 179.402 177.584 -0.027 0.000 1.163 227 A CA 1.193 53.222 52.037 -0.013 0.000 0.652 227 A CB -0.529 18.465 19.000 -0.011 0.000 0.808 227 A HN 0.578 nan 8.150 nan 0.000 0.449 228 N N -0.434 118.257 118.700 -0.015 0.000 2.299 228 N HA 0.060 4.800 4.740 0.001 0.000 0.187 228 N C 0.257 175.751 175.510 -0.027 0.000 1.099 228 N CA 0.092 53.128 53.050 -0.023 0.000 0.867 228 N CB 0.535 39.013 38.487 -0.014 0.000 0.974 228 N HN 0.239 nan 8.380 nan 0.000 0.477 229 V N 2.267 122.173 119.914 -0.014 0.000 2.617 229 V HA -0.064 4.057 4.120 0.001 0.000 0.304 229 V C 0.070 176.114 176.094 -0.084 0.000 1.040 229 V CA 0.192 62.483 62.300 -0.015 0.000 1.149 229 V CB 0.127 31.984 31.823 0.056 0.000 0.914 229 V HN 0.067 nan 8.190 nan 0.000 0.487 230 K N 6.720 127.042 120.400 -0.130 0.000 2.257 230 K HA 0.562 4.882 4.320 0.001 0.000 0.270 230 K C -0.112 176.245 176.600 -0.404 0.000 1.098 230 K CA -0.042 56.129 56.287 -0.193 0.000 0.943 230 K CB 1.163 33.575 32.500 -0.146 0.000 1.316 230 K HN 0.786 nan 8.250 nan 0.000 0.447 231 A N 2.966 125.502 122.820 -0.473 0.000 2.279 231 A HA 0.258 4.579 4.320 0.001 0.000 0.306 231 A C -0.205 177.011 177.584 -0.613 0.000 1.300 231 A CA -0.320 51.159 52.037 -0.930 0.000 0.925 231 A CB 0.331 19.003 19.000 -0.546 0.000 1.152 231 A HN 0.518 nan 8.150 nan 0.000 0.544 232 T N 2.942 117.073 114.554 -0.705 0.000 2.771 232 T HA 0.474 4.825 4.350 0.001 0.000 0.281 232 T C -1.033 173.401 174.700 -0.443 0.000 0.982 232 T CA 0.155 62.000 62.100 -0.424 0.000 0.978 232 T CB 0.287 68.976 68.868 -0.299 0.000 0.930 232 T HN 0.436 nan 8.240 nan 0.000 0.447 233 Y N 1.539 121.529 120.300 -0.516 0.000 2.361 233 Y HA 0.514 5.064 4.550 0.001 0.000 0.332 233 Y C 0.624 176.184 175.900 -0.566 0.000 1.101 233 Y CA -0.694 57.077 58.100 -0.549 0.000 1.137 233 Y CB 1.878 39.845 38.460 -0.822 0.000 1.207 233 Y HN 0.536 nan 8.280 nan 0.000 0.463 234 S N 5.333 120.971 115.700 -0.103 0.000 2.667 234 S HA 0.673 5.144 4.470 0.001 0.000 0.304 234 S C -1.181 173.343 174.600 -0.127 0.000 1.135 234 S CA -0.458 57.661 58.200 -0.134 0.000 1.125 234 S CB -0.520 62.625 63.200 -0.091 0.000 0.996 234 S HN 0.532 nan 8.310 nan 0.000 0.474 235 I N 4.126 124.594 120.570 -0.170 0.000 2.466 235 I HA 0.395 4.565 4.170 0.001 0.000 0.289 235 I C 0.281 176.332 176.117 -0.110 0.000 1.026 235 I CA -0.886 60.305 61.300 -0.182 0.000 1.078 235 I CB 1.782 39.645 38.000 -0.228 0.000 1.249 235 I HN 0.644 nan 8.210 nan 0.000 0.429 236 N N 4.436 123.116 118.700 -0.033 0.000 2.710 236 N HA -0.222 4.518 4.740 0.001 0.000 0.249 236 N C 0.849 176.373 175.510 0.024 0.000 1.059 236 N CA 1.513 54.620 53.050 0.096 0.000 0.720 236 N CB -0.626 38.014 38.487 0.255 0.000 0.983 236 N HN 1.163 nan 8.380 nan 0.000 0.544 237 G N -2.164 106.626 108.800 -0.017 0.000 2.199 237 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 237 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 237 G C -0.313 174.581 174.900 -0.009 0.000 0.982 237 G CA 0.496 45.599 45.100 0.004 0.000 0.632 237 G HN 0.480 nan 8.290 nan 0.000 0.529 238 E N 0.899 121.081 120.200 -0.030 0.000 2.191 238 E HA 0.610 4.961 4.350 0.001 0.000 0.278 238 E C -0.318 176.270 176.600 -0.022 0.000 0.972 238 E CA -0.094 56.301 56.400 -0.008 0.000 0.804 238 E CB 1.546 31.246 29.700 -0.000 0.000 1.110 238 E HN 0.139 nan 8.360 nan 0.000 0.394 239 T N 3.312 117.872 114.554 0.010 0.000 2.823 239 T HA 0.675 5.026 4.350 0.001 0.000 0.279 239 T C -0.641 174.109 174.700 0.085 0.000 0.998 239 T CA -0.561 61.509 62.100 -0.051 0.000 0.994 239 T CB 0.255 69.092 68.868 -0.052 0.000 0.960 239 T HN 0.377 nan 8.240 nan 0.000 0.448 240 F N -0.075 119.893 119.950 0.030 0.000 2.693 240 F HA 0.643 5.171 4.527 0.001 0.000 0.309 240 F C -1.167 174.673 175.800 0.067 0.000 1.129 240 F CA -1.307 56.722 58.000 0.049 0.000 0.948 240 F CB 1.368 40.412 39.000 0.073 0.000 1.315 240 F HN 0.346 nan 8.300 nan 0.000 0.447 241 Q N 1.775 121.776 119.800 0.335 0.000 2.274 241 Q HA 0.601 4.942 4.340 0.001 0.000 0.260 241 Q C -0.789 175.409 176.000 0.331 0.000 0.974 241 Q CA -1.079 54.832 55.803 0.180 0.000 0.876 241 Q CB 2.502 31.270 28.738 0.050 0.000 1.297 241 Q HN 0.702 nan 8.270 nan 0.000 0.446 242 I N 4.630 125.333 120.570 0.221 0.000 2.452 242 I HA 0.111 4.281 4.170 0.001 0.000 0.287 242 I C -2.004 174.106 176.117 -0.012 0.000 1.079 242 I CA -1.796 59.612 61.300 0.182 0.000 1.387 242 I CB 0.506 38.535 38.000 0.049 0.000 1.404 242 I HN 0.312 nan 8.210 nan 0.000 0.522 243 P HA 0.017 nan 4.420 nan 0.000 0.264 243 P C 0.477 177.665 177.300 -0.187 0.000 1.183 243 P CA 0.218 63.267 63.100 -0.084 0.000 0.763 243 P CB 0.612 32.273 31.700 -0.065 0.000 0.807 244 S N 1.697 117.312 115.700 -0.142 0.000 2.383 244 S HA -0.189 4.281 4.470 0.001 0.000 0.229 244 S C 1.939 176.417 174.600 -0.203 0.000 1.030 244 S CA 1.843 59.948 58.200 -0.159 0.000 1.002 244 S CB -0.843 62.297 63.200 -0.100 0.000 0.829 244 S HN 0.710 nan 8.310 nan 0.000 0.467 245 S N 2.182 117.777 115.700 -0.175 0.000 2.383 245 S HA -0.187 4.283 4.470 0.001 0.000 0.229 245 S C 1.329 175.756 174.600 -0.288 0.000 1.030 245 S CA 1.354 59.450 58.200 -0.173 0.000 1.002 245 S CB -0.501 62.631 63.200 -0.112 0.000 0.829 245 S HN 0.370 nan 8.310 nan 0.000 0.467 246 D N 1.714 121.852 120.400 -0.437 0.000 2.123 246 D HA 0.097 4.737 4.640 0.001 0.000 0.200 246 D C 1.976 177.457 176.300 -1.366 0.000 0.976 246 D CA 0.986 54.492 54.000 -0.823 0.000 0.831 246 D CB -0.363 39.899 40.800 -0.897 0.000 0.974 246 D HN 0.451 nan 8.370 nan 0.000 0.469 247 I N 0.745 120.728 120.570 -0.978 0.000 2.226 247 I HA -0.249 3.921 4.170 0.001 0.000 0.245 247 I C 2.475 178.423 176.117 -0.281 0.000 1.100 247 I CA 0.896 61.820 61.300 -0.628 0.000 1.374 247 I CB -0.205 37.615 38.000 -0.301 0.000 1.057 247 I HN -0.039 nan 8.210 nan 0.000 0.413 248 M N 0.215 119.676 119.600 -0.233 0.000 2.213 248 M HA -0.143 4.338 4.480 0.001 0.000 0.263 248 M C 2.363 178.629 176.300 -0.057 0.000 1.062 248 M CA 1.855 57.095 55.300 -0.100 0.000 1.105 248 M CB -0.554 31.993 32.600 -0.088 0.000 1.385 248 M HN 0.325 nan 8.290 nan 0.000 0.417 249 S N -1.159 114.467 115.700 -0.124 0.000 2.561 249 S HA -0.058 4.413 4.470 0.001 0.000 0.225 249 S C 1.260 175.979 174.600 0.199 0.000 0.977 249 S CA -0.009 58.193 58.200 0.003 0.000 0.926 249 S CB -0.372 62.817 63.200 -0.018 0.000 0.769 249 S HN 0.528 nan 8.310 nan 0.000 0.533 250 W N 1.290 122.596 121.300 0.009 0.000 2.762 250 W HA 0.496 5.156 4.660 0.001 0.000 0.265 250 W C 0.632 177.164 176.519 0.021 0.000 1.263 250 W CA -1.650 55.703 57.345 0.013 0.000 1.411 250 W CB -0.859 28.602 29.460 0.001 0.000 1.065 250 W HN 0.212 nan 8.180 nan 0.000 0.609 251 L N 2.101 123.465 121.223 0.235 0.000 2.628 251 L HA 0.006 4.346 4.340 0.001 0.000 0.274 251 L C 0.886 177.841 176.870 0.143 0.000 1.209 251 L CA 1.200 56.135 54.840 0.157 0.000 0.930 251 L CB 0.230 42.349 42.059 0.100 0.000 1.183 251 L HN -0.203 nan 8.230 nan 0.000 0.492 252 T N 2.943 117.580 114.554 0.138 0.000 2.742 252 T HA 0.549 4.899 4.350 0.001 0.000 0.282 252 T C -1.795 173.016 174.700 0.185 0.000 1.025 252 T CA -0.435 61.747 62.100 0.137 0.000 1.020 252 T CB 1.397 70.324 68.868 0.098 0.000 1.317 252 T HN 0.377 nan 8.240 nan 0.000 0.538 253 Y N 2.526 122.845 120.300 0.030 0.000 2.313 253 Y HA 0.523 5.074 4.550 0.001 0.000 0.320 253 Y C -1.365 174.546 175.900 0.018 0.000 1.171 253 Y CA -0.886 57.227 58.100 0.022 0.000 1.093 253 Y CB 0.977 39.449 38.460 0.020 0.000 1.224 253 Y HN 0.855 nan 8.280 nan 0.000 0.421 254 N N 3.171 121.695 118.700 -0.293 0.000 2.745 254 N HA 0.272 5.012 4.740 0.001 0.000 0.256 254 N C -1.167 174.195 175.510 -0.246 0.000 1.268 254 N CA -0.518 52.446 53.050 -0.143 0.000 0.887 254 N CB 1.856 40.327 38.487 -0.028 0.000 1.575 254 N HN 0.637 nan 8.380 nan 0.000 0.496 255 D N -0.104 120.218 120.400 -0.129 0.000 2.870 255 D HA -0.054 4.587 4.640 0.001 0.000 0.228 255 D C 1.021 177.221 176.300 -0.167 0.000 1.147 255 D CA 1.985 55.920 54.000 -0.108 0.000 0.757 255 D CB -1.348 39.395 40.800 -0.094 0.000 1.091 255 D HN 1.163 nan 8.370 nan 0.000 0.429 256 G N -0.601 108.063 108.800 -0.227 0.000 2.186 256 G HA2 -0.411 3.549 3.960 0.001 0.000 0.266 256 G HA3 -0.411 3.549 3.960 0.001 0.000 0.266 256 G C 0.195 174.845 174.900 -0.416 0.000 0.982 256 G CA 1.049 46.030 45.100 -0.198 0.000 0.670 256 G HN 0.504 nan 8.290 nan 0.000 0.533 257 K N -0.247 119.796 120.400 -0.596 0.000 2.207 257 K HA 0.657 4.977 4.320 0.001 0.000 0.255 257 K C 0.206 176.516 176.600 -0.484 0.000 0.941 257 K CA -1.070 54.976 56.287 -0.403 0.000 0.825 257 K CB 2.815 35.187 32.500 -0.213 0.000 1.119 257 K HN 0.018 nan 8.250 nan 0.000 0.430 258 V N 2.200 122.000 119.914 -0.190 0.000 2.715 258 V HA 0.127 4.247 4.120 0.001 0.000 0.299 258 V C 0.131 176.199 176.094 -0.044 0.000 1.054 258 V CA 0.275 62.555 62.300 -0.033 0.000 1.077 258 V CB 0.793 32.653 31.823 0.063 0.000 0.972 258 V HN 0.822 nan 8.190 nan 0.000 0.484 259 D N 2.140 122.540 120.400 0.001 0.000 2.825 259 D HA 0.558 5.198 4.640 0.001 0.000 0.327 259 D C -1.521 174.813 176.300 0.056 0.000 1.277 259 D CA -0.470 53.534 54.000 0.005 0.000 0.950 259 D CB 1.870 42.649 40.800 -0.034 0.000 1.438 259 D HN 0.336 nan 8.370 nan 0.000 0.526 260 L N 1.239 122.490 121.223 0.046 0.000 2.408 260 L HA 0.275 4.615 4.340 0.001 0.000 0.268 260 L C -0.630 176.252 176.870 0.021 0.000 0.986 260 L CA -0.954 53.934 54.840 0.080 0.000 0.820 260 L CB 2.019 44.129 42.059 0.085 0.000 1.303 260 L HN 0.330 nan 8.230 nan 0.000 0.411 261 D N 1.617 122.042 120.400 0.041 0.000 2.359 261 D HA -0.021 4.620 4.640 0.001 0.000 0.273 261 D C 1.119 177.354 176.300 -0.108 0.000 1.362 261 D CA 0.274 54.270 54.000 -0.008 0.000 1.010 261 D CB 0.903 41.727 40.800 0.040 0.000 1.090 261 D HN 0.506 nan 8.370 nan 0.000 0.521 262 T N 2.821 117.321 114.554 -0.090 0.000 2.822 262 T HA -0.222 4.128 4.350 0.001 0.000 0.270 262 T C 1.551 176.173 174.700 -0.129 0.000 1.064 262 T CA 1.265 63.295 62.100 -0.117 0.000 1.131 262 T CB 0.041 68.866 68.868 -0.072 0.000 0.858 262 T HN 0.560 nan 8.240 nan 0.000 0.483 263 E N 0.704 120.848 120.200 -0.094 0.000 2.072 263 E HA -0.147 4.203 4.350 0.001 0.000 0.191 263 E C 2.332 178.867 176.600 -0.107 0.000 0.985 263 E CA 0.885 57.241 56.400 -0.073 0.000 0.801 263 E CB 0.013 29.693 29.700 -0.033 0.000 0.750 263 E HN 0.578 nan 8.360 nan 0.000 0.452 264 Q N -0.166 119.541 119.800 -0.155 0.000 2.079 264 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 264 Q C 2.319 178.023 176.000 -0.492 0.000 0.974 264 Q CA 1.362 57.041 55.803 -0.206 0.000 0.840 264 Q CB 0.187 28.855 28.738 -0.116 0.000 0.898 264 Q HN 0.207 nan 8.270 nan 0.000 0.430 265 V N 0.922 120.381 119.914 -0.757 0.000 2.343 265 V HA -0.266 3.855 4.120 0.001 0.000 0.247 265 V C 2.282 178.195 176.094 -0.303 0.000 1.051 265 V CA 1.957 63.735 62.300 -0.870 0.000 1.036 265 V CB -0.573 30.843 31.823 -0.679 0.000 0.654 265 V HN 0.300 nan 8.190 nan 0.000 0.451 266 R N -0.098 120.290 120.500 -0.187 0.000 2.120 266 R HA -0.233 4.107 4.340 0.001 0.000 0.234 266 R C 2.367 178.650 176.300 -0.028 0.000 1.123 266 R CA 1.724 57.779 56.100 -0.074 0.000 0.975 266 R CB -0.162 30.101 30.300 -0.061 0.000 0.866 266 R HN 0.501 nan 8.270 nan 0.000 0.446 267 Q N -0.502 119.283 119.800 -0.025 0.000 2.079 267 Q HA -0.198 4.142 4.340 0.001 0.000 0.200 267 Q C 1.609 177.652 176.000 0.072 0.000 0.974 267 Q CA 1.714 57.531 55.803 0.022 0.000 0.840 267 Q CB -0.502 28.262 28.738 0.043 0.000 0.898 267 Q HN 0.502 nan 8.270 nan 0.000 0.430 268 Y N -0.506 119.788 120.300 -0.009 0.000 2.181 268 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 268 Y C 1.891 177.830 175.900 0.065 0.000 1.146 268 Y CA 1.792 59.948 58.100 0.093 0.000 1.164 268 Y CB -0.140 38.446 38.460 0.210 0.000 0.982 268 Y HN 0.008 nan 8.280 nan 0.000 0.515 269 V N -0.964 119.028 119.914 0.131 0.000 2.548 269 V HA -0.260 3.860 4.120 0.001 0.000 0.249 269 V C 2.207 178.286 176.094 -0.026 0.000 1.055 269 V CA 2.246 64.580 62.300 0.055 0.000 1.065 269 V CB -0.923 30.961 31.823 0.102 0.000 0.681 269 V HN 0.429 nan 8.190 nan 0.000 0.462 270 T N -0.320 114.219 114.554 -0.024 0.000 2.867 270 T HA -0.154 4.196 4.350 0.001 0.000 0.268 270 T C 1.565 176.214 174.700 -0.086 0.000 1.057 270 T CA 1.495 63.571 62.100 -0.040 0.000 1.136 270 T CB -0.280 68.571 68.868 -0.028 0.000 0.874 270 T HN 0.482 nan 8.240 nan 0.000 0.466 271 D N 0.883 121.205 120.400 -0.130 0.000 2.194 271 D HA 0.087 4.727 4.640 0.001 0.000 0.204 271 D C 2.120 178.246 176.300 -0.290 0.000 0.964 271 D CA 0.467 54.345 54.000 -0.202 0.000 0.846 271 D CB -0.252 40.419 40.800 -0.215 0.000 0.962 271 D HN 0.324 nan 8.370 nan 0.000 0.490 272 L N 0.649 121.704 121.223 -0.281 0.000 2.046 272 L HA -0.076 4.264 4.340 0.001 0.000 0.208 272 L C 2.547 179.353 176.870 -0.107 0.000 1.077 272 L CA 1.430 56.152 54.840 -0.198 0.000 0.747 272 L CB -0.747 41.248 42.059 -0.107 0.000 0.896 272 L HN 0.090 nan 8.230 nan 0.000 0.432 273 G N -1.214 107.549 108.800 -0.062 0.000 2.446 273 G HA2 -0.327 3.633 3.960 0.001 0.000 0.217 273 G HA3 -0.327 3.633 3.960 0.001 0.000 0.217 273 G C 1.667 176.514 174.900 -0.088 0.000 1.168 273 G CA 1.397 46.490 45.100 -0.013 0.000 0.771 273 G HN 0.312 nan 8.290 nan 0.000 0.551 274 T N -0.217 114.252 114.554 -0.141 0.000 2.867 274 T HA -0.012 4.339 4.350 0.001 0.000 0.268 274 T C 2.305 176.863 174.700 -0.237 0.000 1.057 274 T CA 1.667 63.671 62.100 -0.161 0.000 1.136 274 T CB -0.208 68.574 68.868 -0.143 0.000 0.874 274 T HN 0.313 nan 8.240 nan 0.000 0.466 275 K N -0.869 119.296 120.400 -0.393 0.000 2.137 275 K HA 0.042 4.363 4.320 0.001 0.000 0.202 275 K C 1.524 177.775 176.600 -0.583 0.000 1.052 275 K CA 0.968 56.887 56.287 -0.612 0.000 0.961 275 K CB 0.094 31.976 32.500 -1.030 0.000 0.741 275 K HN 0.442 nan 8.250 nan 0.000 0.452 276 Y N 0.405 120.674 120.300 -0.051 0.000 2.483 276 Y HA 0.191 4.742 4.550 0.001 0.000 0.258 276 Y C 0.249 176.041 175.900 -0.180 0.000 1.083 276 Y CA -1.155 56.935 58.100 -0.016 0.000 1.283 276 Y CB -0.331 38.221 38.460 0.153 0.000 1.178 276 Y HN -0.131 nan 8.280 nan 0.000 0.515 277 N N 1.592 120.247 118.700 -0.075 0.000 2.315 277 N HA -0.078 4.663 4.740 0.001 0.000 0.270 277 N C 1.241 176.392 175.510 -0.598 0.000 1.329 277 N CA 1.037 53.866 53.050 -0.368 0.000 0.860 277 N CB 0.702 39.093 38.487 -0.160 0.000 1.095 277 N HN 0.381 nan 8.380 nan 0.000 0.487 278 T N -2.203 111.659 114.554 -1.154 0.000 3.163 278 T HA -0.099 4.251 4.350 0.001 0.000 0.260 278 T C 1.564 175.941 174.700 -0.538 0.000 1.156 278 T CA 0.766 62.365 62.100 -0.836 0.000 1.072 278 T CB -0.129 68.075 68.868 -1.107 0.000 0.937 278 T HN 0.423 nan 8.240 nan 0.000 0.528 279 S N 1.259 116.690 115.700 -0.449 0.000 2.501 279 S HA 0.022 4.493 4.470 0.001 0.000 0.220 279 S C 1.712 176.205 174.600 -0.177 0.000 0.997 279 S CA 0.489 58.539 58.200 -0.250 0.000 0.919 279 S CB -0.453 62.649 63.200 -0.164 0.000 0.778 279 S HN 0.690 nan 8.310 nan 0.000 0.523 280 T N -1.960 112.478 114.554 -0.193 0.000 3.209 280 T HA 0.419 4.769 4.350 0.001 0.000 0.295 280 T C -0.428 174.186 174.700 -0.142 0.000 0.977 280 T CA -0.655 61.362 62.100 -0.138 0.000 0.922 280 T CB -0.520 68.282 68.868 -0.110 0.000 1.152 280 T HN 0.272 nan 8.240 nan 0.000 0.527 281 N N 1.790 120.383 118.700 -0.178 0.000 2.352 281 N HA 0.442 5.183 4.740 0.001 0.000 0.291 281 N C -1.457 173.960 175.510 -0.154 0.000 1.040 281 N CA -0.743 52.217 53.050 -0.151 0.000 0.864 281 N CB 1.513 39.911 38.487 -0.147 0.000 1.440 281 N HN 0.102 nan 8.380 nan 0.000 0.483 282 D N 0.597 120.927 120.400 -0.117 0.000 2.354 282 D HA 0.093 4.733 4.640 0.001 0.000 0.238 282 D C -0.007 176.228 176.300 -0.108 0.000 1.250 282 D CA 0.596 54.529 54.000 -0.113 0.000 0.911 282 D CB 0.634 41.383 40.800 -0.083 0.000 1.163 282 D HN 0.293 nan 8.370 nan 0.000 0.456 283 T N 1.133 115.624 114.554 -0.106 0.000 2.797 283 T HA 0.237 4.587 4.350 0.001 0.000 0.279 283 T C 0.145 174.810 174.700 -0.058 0.000 0.991 283 T CA -0.809 61.240 62.100 -0.085 0.000 0.979 283 T CB 1.131 69.940 68.868 -0.098 0.000 0.943 283 T HN 0.040 nan 8.240 nan 0.000 0.444 284 K N 2.616 122.992 120.400 -0.041 0.000 2.312 284 K HA 0.379 4.700 4.320 0.001 0.000 0.287 284 K C -0.939 175.654 176.600 -0.011 0.000 1.062 284 K CA -0.374 55.887 56.287 -0.044 0.000 0.934 284 K CB 0.662 33.132 32.500 -0.050 0.000 1.027 284 K HN 0.447 nan 8.250 nan 0.000 0.478 285 F N 2.415 122.215 119.950 -0.249 0.000 2.529 285 F HA 0.273 4.800 4.527 0.001 0.000 0.320 285 F C -0.589 175.010 175.800 -0.335 0.000 1.118 285 F CA -1.177 56.629 58.000 -0.323 0.000 0.915 285 F CB 1.374 40.125 39.000 -0.415 0.000 1.161 285 F HN 0.259 nan 8.300 nan 0.000 0.445 286 K N 4.935 124.702 120.400 -1.055 0.000 2.183 286 K HA 0.269 4.590 4.320 0.001 0.000 0.272 286 K C 0.166 175.953 176.600 -1.354 0.000 1.113 286 K CA -0.341 55.402 56.287 -0.906 0.000 0.949 286 K CB 0.258 32.413 32.500 -0.575 0.000 1.365 286 K HN 0.699 nan 8.250 nan 0.000 0.420 287 S N 0.959 116.026 115.700 -1.055 0.000 2.596 287 S HA 0.026 4.497 4.470 0.001 0.000 0.260 287 S C 1.168 175.506 174.600 -0.436 0.000 1.336 287 S CA -0.313 57.486 58.200 -0.670 0.000 0.993 287 S CB 1.073 64.122 63.200 -0.251 0.000 0.923 287 S HN 0.442 nan 8.310 nan 0.000 0.567 288 T N 0.944 115.285 114.554 -0.354 0.000 2.851 288 T HA 0.093 4.443 4.350 0.001 0.000 0.262 288 T C 1.026 175.569 174.700 -0.262 0.000 1.043 288 T CA 0.767 62.602 62.100 -0.442 0.000 1.140 288 T CB -0.124 68.110 68.868 -1.056 0.000 0.872 288 T HN 0.543 nan 8.240 nan 0.000 0.446 289 K N 0.535 120.842 120.400 -0.156 0.000 2.455 289 K HA 0.364 4.685 4.320 0.001 0.000 0.206 289 K C 0.996 177.602 176.600 0.010 0.000 1.027 289 K CA 0.001 56.275 56.287 -0.023 0.000 1.113 289 K CB 1.046 33.596 32.500 0.084 0.000 0.850 289 K HN 0.135 nan 8.250 nan 0.000 0.503 290 R N -0.300 120.184 120.500 -0.027 0.000 2.468 290 R HA 0.093 4.433 4.340 0.001 0.000 0.352 290 R C 0.259 176.513 176.300 -0.077 0.000 0.858 290 R CA 0.543 56.635 56.100 -0.015 0.000 1.108 290 R CB 0.763 31.095 30.300 0.055 0.000 1.741 290 R HN 0.302 nan 8.270 nan 0.000 0.504 291 G N 1.411 110.130 108.800 -0.136 0.000 2.553 291 G HA2 -0.342 3.618 3.960 0.001 0.000 0.242 291 G HA3 -0.342 3.618 3.960 0.001 0.000 0.242 291 G C -0.699 174.061 174.900 -0.232 0.000 1.277 291 G CA 0.024 45.024 45.100 -0.167 0.000 0.910 291 G HN 0.316 nan 8.290 nan 0.000 0.576 292 E N -0.074 120.006 120.200 -0.200 0.000 2.223 292 E HA 0.471 4.821 4.350 0.001 0.000 0.282 292 E C 0.691 177.188 176.600 -0.172 0.000 1.046 292 E CA -0.137 56.131 56.400 -0.219 0.000 0.857 292 E CB 0.755 30.355 29.700 -0.166 0.000 1.055 292 E HN 1.255 nan 8.360 nan 0.000 0.409 293 V N 1.056 120.847 119.914 -0.205 0.000 3.155 293 V HA 0.620 4.741 4.120 0.001 0.000 0.313 293 V C -0.284 175.735 176.094 -0.124 0.000 1.162 293 V CA -0.821 61.387 62.300 -0.153 0.000 1.048 293 V CB 2.012 33.717 31.823 -0.198 0.000 1.092 293 V HN 0.544 nan 8.190 nan 0.000 0.447 294 T N 1.659 116.164 114.554 -0.082 0.000 2.758 294 T HA 0.617 4.967 4.350 0.001 0.000 0.285 294 T C -0.430 174.237 174.700 -0.055 0.000 0.981 294 T CA -0.194 61.868 62.100 -0.063 0.000 0.965 294 T CB 1.062 69.904 68.868 -0.043 0.000 0.927 294 T HN 0.696 nan 8.240 nan 0.000 0.448 295 V N 7.329 127.197 119.914 -0.077 0.000 2.370 295 V HA 0.325 4.446 4.120 0.001 0.000 0.279 295 V C -2.102 173.938 176.094 -0.090 0.000 1.029 295 V CA -2.263 59.995 62.300 -0.071 0.000 0.870 295 V CB 1.112 32.849 31.823 -0.143 0.000 0.984 295 V HN 0.672 nan 8.190 nan 0.000 0.451 296 P HA 0.066 nan 4.420 nan 0.000 0.270 296 P C -0.154 177.048 177.300 -0.163 0.000 1.223 296 P CA -0.160 62.884 63.100 -0.093 0.000 0.785 296 P CB 0.385 32.054 31.700 -0.052 0.000 0.923 297 V N 1.663 121.488 119.914 -0.149 0.000 2.720 297 V HA 0.234 4.354 4.120 0.001 0.000 0.307 297 V C 1.286 177.237 176.094 -0.237 0.000 1.071 297 V CA 1.596 63.788 62.300 -0.180 0.000 1.199 297 V CB -0.208 31.535 31.823 -0.133 0.000 0.900 297 V HN 0.864 nan 8.190 nan 0.000 0.494 298 G N 2.846 111.455 108.800 -0.318 0.000 3.211 298 G HA2 0.431 4.392 3.960 0.001 0.000 0.167 298 G HA3 0.431 4.392 3.960 0.001 0.000 0.167 298 G C 0.875 175.690 174.900 -0.141 0.000 1.212 298 G CA 0.415 45.214 45.100 -0.502 0.000 0.928 298 G HN 0.678 nan 8.290 nan 0.000 0.607 299 T N -3.081 111.478 114.554 0.008 0.000 3.057 299 T HA 0.127 4.478 4.350 0.001 0.000 0.254 299 T C 0.382 175.241 174.700 0.265 0.000 1.094 299 T CA 0.406 62.621 62.100 0.192 0.000 1.088 299 T CB -0.139 68.691 68.868 -0.063 0.000 0.934 299 T HN 0.205 nan 8.240 nan 0.000 0.497 300 Y N 3.709 124.016 120.300 0.011 0.000 2.535 300 Y HA 0.544 5.094 4.550 0.001 0.000 0.349 300 Y C 0.087 175.882 175.900 -0.175 0.000 0.992 300 Y CA -1.091 56.886 58.100 -0.205 0.000 1.248 300 Y CB 0.058 38.429 38.460 -0.148 0.000 1.124 300 Y HN 0.456 nan 8.280 nan 0.000 0.520 301 S N 4.977 120.415 115.700 -0.436 0.000 2.683 301 S HA 0.674 5.144 4.470 0.001 0.000 0.269 301 S C -1.518 172.919 174.600 -0.271 0.000 1.165 301 S CA -1.096 56.828 58.200 -0.461 0.000 0.840 301 S CB 1.608 64.601 63.200 -0.345 0.000 1.169 301 S HN 0.753 nan 8.310 nan 0.000 0.490 302 W N -0.632 120.550 121.300 -0.197 0.000 3.083 302 W HA 0.732 5.392 4.660 0.001 0.000 0.333 302 W C -1.882 174.586 176.519 -0.085 0.000 1.217 302 W CA -0.964 56.298 57.345 -0.138 0.000 1.170 302 W CB 0.992 30.360 29.460 -0.154 0.000 1.437 302 W HN 0.692 nan 8.180 nan 0.000 0.557 303 T N 2.452 117.199 114.554 0.321 0.000 2.928 303 T HA 0.370 4.721 4.350 0.001 0.000 0.296 303 T C -0.156 174.687 174.700 0.237 0.000 1.000 303 T CA -0.599 61.632 62.100 0.219 0.000 0.989 303 T CB 1.735 70.651 68.868 0.081 0.000 1.005 303 T HN 0.285 nan 8.240 nan 0.000 0.442 304 I N 3.418 124.137 120.570 0.248 0.000 2.598 304 I HA 0.027 4.197 4.170 0.001 0.000 0.284 304 I C 0.580 176.748 176.117 0.085 0.000 1.140 304 I CA -0.202 61.188 61.300 0.150 0.000 1.420 304 I CB 0.528 38.612 38.000 0.141 0.000 1.387 304 I HN 0.360 nan 8.210 nan 0.000 0.553 305 Q N 5.983 125.819 119.800 0.060 0.000 2.369 305 Q HA 0.112 4.452 4.340 0.001 0.000 0.247 305 Q C 1.182 177.203 176.000 0.035 0.000 1.083 305 Q CA 0.030 55.857 55.803 0.039 0.000 0.905 305 Q CB 0.641 29.396 28.738 0.028 0.000 1.305 305 Q HN 0.693 nan 8.270 nan 0.000 0.465 306 T N 1.868 116.439 114.554 0.029 0.000 2.597 306 T HA -0.198 4.153 4.350 0.001 0.000 0.267 306 T C 0.938 175.649 174.700 0.018 0.000 1.053 306 T CA 1.887 64.001 62.100 0.024 0.000 1.165 306 T CB 0.066 68.940 68.868 0.011 0.000 0.863 306 T HN 0.510 nan 8.240 nan 0.000 0.427 307 D N 0.796 121.201 120.400 0.008 0.000 2.117 307 D HA -0.034 4.606 4.640 0.001 0.000 0.197 307 D C 2.534 178.836 176.300 0.003 0.000 0.987 307 D CA 1.028 55.029 54.000 0.001 0.000 0.829 307 D CB -0.440 40.357 40.800 -0.004 0.000 0.961 307 D HN 0.292 nan 8.370 nan 0.000 0.460 308 S N 0.625 116.330 115.700 0.009 0.000 2.356 308 S HA -0.137 4.334 4.470 0.001 0.000 0.223 308 S C 1.798 176.409 174.600 0.018 0.000 1.032 308 S CA 0.855 59.059 58.200 0.008 0.000 1.005 308 S CB -0.024 63.181 63.200 0.008 0.000 0.867 308 S HN 0.200 nan 8.310 nan 0.000 0.449 309 E N 1.080 121.304 120.200 0.040 0.000 2.051 309 E HA -0.084 4.266 4.350 0.001 0.000 0.192 309 E C 2.323 178.971 176.600 0.079 0.000 0.991 309 E CA 1.171 57.619 56.400 0.079 0.000 0.799 309 E CB -0.749 29.020 29.700 0.115 0.000 0.748 309 E HN 0.434 nan 8.360 nan 0.000 0.449 310 T N 1.219 115.803 114.554 0.050 0.000 2.665 310 T HA -0.182 4.168 4.350 0.001 0.000 0.268 310 T C 1.791 176.486 174.700 -0.008 0.000 1.035 310 T CA 1.684 63.795 62.100 0.018 0.000 1.151 310 T CB -0.192 68.665 68.868 -0.017 0.000 0.862 310 T HN 0.266 nan 8.240 nan 0.000 0.438 311 E N 0.663 120.856 120.200 -0.013 0.000 2.051 311 E HA -0.062 4.288 4.350 0.001 0.000 0.192 311 E C 2.564 179.142 176.600 -0.037 0.000 0.991 311 E CA 0.993 57.377 56.400 -0.028 0.000 0.799 311 E CB -0.235 29.450 29.700 -0.026 0.000 0.748 311 E HN 0.472 nan 8.360 nan 0.000 0.449 312 A N 1.224 124.027 122.820 -0.029 0.000 1.902 312 A HA -0.179 4.142 4.320 0.001 0.000 0.217 312 A C 2.167 179.696 177.584 -0.091 0.000 1.181 312 A CA 0.968 52.969 52.037 -0.060 0.000 0.623 312 A CB -0.661 18.316 19.000 -0.038 0.000 0.818 312 A HN 0.245 nan 8.150 nan 0.000 0.443 313 L N -0.609 120.605 121.223 -0.015 0.000 1.989 313 L HA -0.236 4.105 4.340 0.001 0.000 0.211 313 L C 2.621 179.479 176.870 -0.020 0.000 1.071 313 L CA 2.065 56.917 54.840 0.019 0.000 0.749 313 L CB -0.393 41.766 42.059 0.166 0.000 0.890 313 L HN 0.415 nan 8.230 nan 0.000 0.431 314 K N -0.248 120.140 120.400 -0.020 0.000 2.020 314 K HA -0.295 4.025 4.320 0.001 0.000 0.212 314 K C 2.148 178.720 176.600 -0.046 0.000 1.050 314 K CA 1.912 58.188 56.287 -0.019 0.000 0.929 314 K CB -0.222 32.255 32.500 -0.038 0.000 0.714 314 K HN 0.223 nan 8.250 nan 0.000 0.443 315 K N 0.656 121.006 120.400 -0.084 0.000 2.032 315 K HA -0.191 4.129 4.320 0.001 0.000 0.209 315 K C 2.149 178.646 176.600 -0.173 0.000 1.048 315 K CA 1.430 57.653 56.287 -0.107 0.000 0.927 315 K CB -0.141 32.293 32.500 -0.110 0.000 0.712 315 K HN 0.170 nan 8.250 nan 0.000 0.441 316 A N 1.323 123.952 122.820 -0.317 0.000 1.858 316 A HA -0.164 4.157 4.320 0.001 0.000 0.216 316 A C 2.117 179.495 177.584 -0.343 0.000 1.190 316 A CA 1.661 53.310 52.037 -0.647 0.000 0.617 316 A CB -0.616 17.505 19.000 -1.465 0.000 0.827 316 A HN 0.349 nan 8.150 nan 0.000 0.443 317 I N -0.352 120.182 120.570 -0.061 0.000 2.179 317 I HA -0.254 3.917 4.170 0.001 0.000 0.242 317 I C 2.339 178.519 176.117 0.107 0.000 1.088 317 I CA 1.170 62.587 61.300 0.196 0.000 1.357 317 I CB -0.363 37.792 38.000 0.257 0.000 1.051 317 I HN 0.283 nan 8.210 nan 0.000 0.409 318 L N 0.579 121.829 121.223 0.046 0.000 2.187 318 L HA -0.203 4.137 4.340 0.001 0.000 0.213 318 L C 2.754 179.635 176.870 0.018 0.000 1.100 318 L CA 1.045 55.905 54.840 0.033 0.000 0.765 318 L CB -0.671 41.393 42.059 0.008 0.000 0.904 318 L HN 0.265 nan 8.230 nan 0.000 0.437 319 A N -0.186 122.630 122.820 -0.006 0.000 2.070 319 A HA -0.004 4.316 4.320 0.001 0.000 0.220 319 A C 1.907 179.507 177.584 0.027 0.000 1.159 319 A CA 1.183 53.216 52.037 -0.008 0.000 0.656 319 A CB -0.699 18.274 19.000 -0.045 0.000 0.800 319 A HN 0.555 nan 8.150 nan 0.000 0.453 320 G N -1.679 107.157 108.800 0.060 0.000 2.153 320 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 320 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 320 G C -0.073 174.874 174.900 0.077 0.000 0.994 320 G CA 0.504 45.647 45.100 0.070 0.000 0.698 320 G HN 0.696 nan 8.290 nan 0.000 0.521 321 Q N 0.321 120.189 119.800 0.113 0.000 2.353 321 Q HA 0.419 4.759 4.340 0.001 0.000 0.268 321 Q C -0.882 175.231 176.000 0.187 0.000 1.045 321 Q CA -1.148 54.720 55.803 0.108 0.000 0.811 321 Q CB 1.588 30.371 28.738 0.075 0.000 1.305 321 Q HN 0.253 nan 8.270 nan 0.000 0.447 322 D N 2.589 123.038 120.400 0.082 0.000 2.525 322 D HA 0.111 4.752 4.640 0.001 0.000 0.235 322 D C -0.562 175.792 176.300 0.091 0.000 1.137 322 D CA 1.058 55.059 54.000 0.002 0.000 0.868 322 D CB 0.182 40.953 40.800 -0.049 0.000 1.180 322 D HN 0.315 nan 8.370 nan 0.000 0.465 323 F N -1.768 118.139 119.950 -0.072 0.000 2.668 323 F HA 0.587 5.114 4.527 0.001 0.000 0.309 323 F C -0.928 174.798 175.800 -0.123 0.000 1.117 323 F CA -0.976 56.971 58.000 -0.089 0.000 0.951 323 F CB 1.300 40.244 39.000 -0.093 0.000 1.323 323 F HN -0.015 nan 8.300 nan 0.000 0.451 324 T N 2.247 116.831 114.554 0.051 0.000 2.861 324 T HA 0.783 5.133 4.350 0.001 0.000 0.287 324 T C -1.018 173.708 174.700 0.043 0.000 1.003 324 T CA -0.944 61.116 62.100 -0.066 0.000 0.977 324 T CB 1.816 70.640 68.868 -0.073 0.000 0.996 324 T HN 0.978 nan 8.240 nan 0.000 0.448 325 R N 0.068 120.548 120.500 -0.035 0.000 2.716 325 R HA 0.786 5.127 4.340 0.001 0.000 0.271 325 R C -1.610 174.698 176.300 0.012 0.000 1.028 325 R CA -0.937 55.159 56.100 -0.008 0.000 0.883 325 R CB 1.198 31.504 30.300 0.011 0.000 1.250 325 R HN 0.451 nan 8.270 nan 0.000 0.465 326 S N 1.974 117.689 115.700 0.024 0.000 2.482 326 S HA 0.539 5.009 4.470 0.001 0.000 0.303 326 S C -2.442 172.185 174.600 0.046 0.000 1.091 326 S CA -1.357 56.852 58.200 0.016 0.000 1.057 326 S CB 1.849 64.993 63.200 -0.093 0.000 1.031 326 S HN 0.542 nan 8.310 nan 0.000 0.485 327 P HA 0.150 nan 4.420 nan 0.000 0.269 327 P C -0.683 176.591 177.300 -0.043 0.000 1.215 327 P CA -0.185 62.955 63.100 0.068 0.000 0.780 327 P CB 0.422 32.135 31.700 0.022 0.000 0.898 328 I N 2.191 122.763 120.570 0.004 0.000 2.533 328 I HA 0.086 4.257 4.170 0.001 0.000 0.284 328 I C 0.982 177.086 176.117 -0.021 0.000 1.109 328 I CA 0.140 61.429 61.300 -0.017 0.000 1.412 328 I CB 0.517 38.520 38.000 0.006 0.000 1.396 328 I HN 0.209 nan 8.210 nan 0.000 0.543 329 V N 3.297 123.184 119.914 -0.045 0.000 3.167 329 V HA 0.615 4.736 4.120 0.001 0.000 0.310 329 V C -0.975 175.135 176.094 0.027 0.000 1.207 329 V CA -0.784 61.516 62.300 0.000 0.000 1.059 329 V CB 2.073 33.865 31.823 -0.051 0.000 1.079 329 V HN 0.722 nan 8.190 nan 0.000 0.446 330 Q N -0.245 119.602 119.800 0.078 0.000 2.323 330 Q HA 0.759 5.099 4.340 0.001 0.000 0.271 330 Q C -0.190 175.872 176.000 0.103 0.000 1.048 330 Q CA 0.168 56.012 55.803 0.068 0.000 0.792 330 Q CB 2.109 30.878 28.738 0.051 0.000 1.280 330 Q HN 1.562 nan 8.270 nan 0.000 0.441 331 G N 0.314 109.164 108.800 0.084 0.000 2.368 331 G HA2 0.142 4.102 3.960 0.001 0.000 0.269 331 G HA3 0.142 4.102 3.960 0.001 0.000 0.269 331 G C -0.001 174.929 174.900 0.049 0.000 1.291 331 G CA -0.167 44.980 45.100 0.077 0.000 0.903 331 G HN 0.610 nan 8.290 nan 0.000 0.483 332 G N -1.068 107.697 108.800 -0.057 0.000 2.920 332 G HA2 0.460 4.420 3.960 0.001 0.000 0.208 332 G HA3 0.460 4.420 3.960 0.001 0.000 0.208 332 G C 0.603 175.504 174.900 0.001 0.000 1.159 332 G CA 2.030 47.080 45.100 -0.084 0.000 0.784 332 G HN 1.527 nan 8.290 nan 0.000 0.535 333 T N -1.339 113.209 114.554 -0.009 0.000 2.722 333 T HA 0.422 4.772 4.350 0.001 0.000 0.314 333 T C -0.237 174.440 174.700 -0.040 0.000 1.675 333 T CA 0.071 62.215 62.100 0.073 0.000 1.003 333 T CB 0.735 69.721 68.868 0.197 0.000 1.602 333 T HN 0.194 nan 8.240 nan 0.000 0.496 334 T N 0.698 115.213 114.554 -0.066 0.000 2.788 334 T HA 0.659 5.010 4.350 0.001 0.000 0.280 334 T C 1.228 175.508 174.700 -0.699 0.000 0.984 334 T CA -0.081 61.839 62.100 -0.299 0.000 0.972 334 T CB 0.840 69.624 68.868 -0.141 0.000 1.039 334 T HN 0.929 nan 8.240 nan 0.000 0.530 335 A N 0.265 122.550 122.820 -0.892 0.000 2.423 335 A HA 0.184 4.505 4.320 0.001 0.000 0.246 335 A C 1.481 178.727 177.584 -0.563 0.000 1.278 335 A CA 0.014 51.383 52.037 -1.113 0.000 0.903 335 A CB -0.513 17.523 19.000 -1.607 0.000 0.997 335 A HN 0.879 nan 8.150 nan 0.000 0.510 336 D N 0.382 120.570 120.400 -0.353 0.000 2.338 336 D HA -0.050 4.590 4.640 0.001 0.000 0.239 336 D C 0.384 176.663 176.300 -0.035 0.000 1.095 336 D CA 0.392 54.306 54.000 -0.142 0.000 0.888 336 D CB -0.502 40.272 40.800 -0.044 0.000 0.899 336 D HN 0.715 nan 8.370 nan 0.000 0.525 337 H N -2.926 116.104 119.070 -0.067 0.000 3.003 337 H HA 0.424 4.980 4.556 0.001 0.000 0.327 337 H C -3.429 171.927 175.328 0.047 0.000 1.353 337 H CA -1.822 54.224 56.048 -0.002 0.000 1.142 337 H CB 0.234 30.007 29.762 0.019 0.000 1.864 337 H HN -0.308 nan 8.280 nan 0.000 0.529 338 P HA -0.020 nan 4.420 nan 0.000 0.268 338 P C 1.243 178.689 177.300 0.244 0.000 1.205 338 P CA -0.425 62.762 63.100 0.146 0.000 0.771 338 P CB 0.939 32.726 31.700 0.146 0.000 0.858 339 L N 3.755 125.092 121.223 0.191 0.000 2.013 339 L HA -0.076 4.264 4.340 0.001 0.000 0.212 339 L C 0.695 177.762 176.870 0.329 0.000 1.073 339 L CA 2.042 57.030 54.840 0.247 0.000 0.753 339 L CB -0.295 41.832 42.059 0.114 0.000 0.890 339 L HN 0.279 nan 8.230 nan 0.000 0.432 340 I N 0.282 120.977 120.570 0.208 0.000 2.330 340 I HA 0.259 4.429 4.170 0.001 0.000 0.289 340 I C 0.633 176.854 176.117 0.173 0.000 1.001 340 I CA -0.488 60.910 61.300 0.163 0.000 1.193 340 I CB 0.900 38.904 38.000 0.007 0.000 1.345 340 I HN 0.216 nan 8.210 nan 0.000 0.461 341 E N 4.886 125.224 120.200 0.230 0.000 3.281 341 E HA 0.118 4.468 4.350 0.001 0.000 0.467 341 E C 0.026 176.786 176.600 0.268 0.000 0.293 341 E CA 0.185 56.706 56.400 0.201 0.000 2.729 341 E CB 0.296 30.091 29.700 0.157 0.000 2.276 341 E HN 0.608 nan 8.360 nan 0.000 0.424 342 D N -0.695 119.847 120.400 0.236 0.000 2.501 342 D HA 0.127 4.768 4.640 0.001 0.000 0.224 342 D C -0.596 175.741 176.300 0.062 0.000 1.202 342 D CA -0.145 53.988 54.000 0.223 0.000 0.829 342 D CB 0.244 41.101 40.800 0.094 0.000 1.023 342 D HN -0.081 nan 8.370 nan 0.000 0.499 343 T N 0.788 115.430 114.554 0.147 0.000 2.906 343 T HA 0.555 4.905 4.350 0.001 0.000 0.302 343 T C -1.267 173.529 174.700 0.160 0.000 1.002 343 T CA -0.589 61.499 62.100 -0.020 0.000 0.988 343 T CB 0.755 69.651 68.868 0.047 0.000 0.972 343 T HN 0.239 nan 8.240 nan 0.000 0.447 344 Y N 0.638 121.056 120.300 0.196 0.000 2.774 344 Y HA 0.659 5.209 4.550 0.001 0.000 0.346 344 Y C -2.068 174.061 175.900 0.381 0.000 1.222 344 Y CA -1.765 56.477 58.100 0.236 0.000 1.088 344 Y CB 0.606 39.157 38.460 0.153 0.000 1.354 344 Y HN 0.432 nan 8.280 nan 0.000 0.455 345 I N 2.087 122.966 120.570 0.515 0.000 2.378 345 I HA 0.349 4.519 4.170 0.001 0.000 0.291 345 I C -0.608 175.808 176.117 0.498 0.000 0.992 345 I CA -0.586 60.992 61.300 0.464 0.000 1.154 345 I CB 1.786 39.931 38.000 0.241 0.000 1.315 345 I HN 0.696 nan 8.210 nan 0.000 0.448 346 E N 6.564 127.142 120.200 0.630 0.000 2.151 346 E HA 0.474 4.825 4.350 0.001 0.000 0.275 346 E C -1.601 175.310 176.600 0.518 0.000 0.936 346 E CA -0.598 56.187 56.400 0.642 0.000 0.777 346 E CB 1.783 32.053 29.700 0.951 0.000 1.108 346 E HN 0.360 nan 8.360 nan 0.000 0.401 347 V N 5.082 125.161 119.914 0.275 0.000 2.305 347 V HA 0.105 4.225 4.120 0.001 0.000 0.275 347 V C -0.405 175.560 176.094 -0.215 0.000 1.020 347 V CA -0.850 61.499 62.300 0.080 0.000 0.811 347 V CB 1.158 32.988 31.823 0.011 0.000 1.031 347 V HN 0.708 nan 8.190 nan 0.000 0.439 348 D N 4.223 124.580 120.400 -0.071 0.000 2.374 348 D HA 0.216 4.857 4.640 0.001 0.000 0.240 348 D C 1.094 177.258 176.300 -0.226 0.000 1.229 348 D CA 0.059 53.871 54.000 -0.313 0.000 0.895 348 D CB 1.201 42.166 40.800 0.275 0.000 1.046 348 D HN 0.403 nan 8.370 nan 0.000 0.498 349 L N 2.857 123.868 121.223 -0.353 0.000 2.017 349 L HA -0.144 4.197 4.340 0.001 0.000 0.208 349 L C 2.307 179.027 176.870 -0.250 0.000 1.073 349 L CA 1.011 55.670 54.840 -0.302 0.000 0.745 349 L CB -0.273 41.599 42.059 -0.311 0.000 0.894 349 L HN 0.495 nan 8.230 nan 0.000 0.432 350 E N 0.447 120.564 120.200 -0.139 0.000 2.097 350 E HA -0.243 4.108 4.350 0.001 0.000 0.196 350 E C 1.489 178.107 176.600 0.031 0.000 1.000 350 E CA 1.412 57.796 56.400 -0.027 0.000 0.804 350 E CB 0.123 29.853 29.700 0.050 0.000 0.740 350 E HN 0.457 nan 8.360 nan 0.000 0.454 351 N N 0.269 119.005 118.700 0.059 0.000 2.280 351 N HA -0.053 4.688 4.740 0.001 0.000 0.192 351 N C -0.165 175.400 175.510 0.092 0.000 1.109 351 N CA 0.232 53.350 53.050 0.112 0.000 0.855 351 N CB 0.628 39.232 38.487 0.195 0.000 0.974 351 N HN 0.101 nan 8.380 nan 0.000 0.482 352 Q N 0.733 120.537 119.800 0.006 0.000 2.434 352 Q HA -0.231 4.109 4.340 0.001 0.000 0.299 352 Q C -1.025 174.978 176.000 0.006 0.000 1.286 352 Q CA 0.944 56.732 55.803 -0.024 0.000 0.872 352 Q CB -1.940 26.828 28.738 0.050 0.000 1.193 352 Q HN 0.522 nan 8.270 nan 0.000 0.466 353 H N -0.698 118.286 119.070 -0.144 0.000 2.690 353 H HA 0.692 5.248 4.556 0.001 0.000 0.368 353 H C -0.971 174.130 175.328 -0.378 0.000 1.150 353 H CA -0.880 54.960 56.048 -0.347 0.000 1.174 353 H CB 1.282 30.720 29.762 -0.539 0.000 1.684 353 H HN 0.386 nan 8.280 nan 0.000 0.538 354 M N 3.921 123.081 119.600 -0.733 0.000 2.395 354 M HA 0.320 4.801 4.480 0.001 0.000 0.307 354 M C -1.866 174.224 176.300 -0.350 0.000 1.091 354 M CA -0.474 54.645 55.300 -0.302 0.000 0.919 354 M CB 2.012 34.486 32.600 -0.208 0.000 1.662 354 M HN 0.473 nan 8.290 nan 0.000 0.440 355 W N 3.499 124.890 121.300 0.151 0.000 2.761 355 W HA 0.391 5.051 4.660 0.001 0.000 0.340 355 W C -1.610 175.026 176.519 0.194 0.000 1.072 355 W CA -0.680 56.754 57.345 0.148 0.000 1.215 355 W CB 1.712 31.339 29.460 0.279 0.000 1.420 355 W HN 0.581 nan 8.180 nan 0.000 0.519 356 Y N 2.853 123.223 120.300 0.115 0.000 2.332 356 Y HA 0.413 4.963 4.550 0.001 0.000 0.326 356 Y C -1.682 174.153 175.900 -0.109 0.000 0.978 356 Y CA -1.645 56.477 58.100 0.035 0.000 1.205 356 Y CB 0.312 38.753 38.460 -0.032 0.000 1.131 356 Y HN 0.246 nan 8.280 nan 0.000 0.462 357 Y N 4.933 124.832 120.300 -0.667 0.000 2.323 357 Y HA 0.538 5.088 4.550 0.001 0.000 0.331 357 Y C 0.117 175.428 175.900 -0.982 0.000 1.092 357 Y CA -0.577 57.061 58.100 -0.769 0.000 1.150 357 Y CB 1.362 39.331 38.460 -0.819 0.000 1.200 357 Y HN 0.330 nan 8.280 nan 0.000 0.472 358 K N 3.240 123.309 120.400 -0.552 0.000 2.579 358 K HA 0.189 4.509 4.320 0.001 0.000 0.250 358 K C -0.967 175.536 176.600 -0.161 0.000 0.952 358 K CA -0.412 55.644 56.287 -0.386 0.000 0.857 358 K CB 0.788 33.078 32.500 -0.350 0.000 1.123 358 K HN 0.793 nan 8.250 nan 0.000 0.433 359 D N 2.997 123.343 120.400 -0.089 0.000 2.772 359 D HA -0.209 4.431 4.640 0.001 0.000 0.233 359 D C 0.684 176.980 176.300 -0.006 0.000 1.143 359 D CA 1.732 55.715 54.000 -0.029 0.000 0.700 359 D CB -0.938 39.849 40.800 -0.022 0.000 1.076 359 D HN 1.031 nan 8.370 nan 0.000 0.430 360 G N -0.802 108.005 108.800 0.012 0.000 2.195 360 G HA2 -0.333 3.627 3.960 0.001 0.000 0.246 360 G HA3 -0.333 3.627 3.960 0.001 0.000 0.246 360 G C 0.264 175.258 174.900 0.156 0.000 0.984 360 G CA 0.643 45.784 45.100 0.069 0.000 0.633 360 G HN 0.472 nan 8.290 nan 0.000 0.525 361 K N 0.225 120.671 120.400 0.077 0.000 2.316 361 K HA 0.618 4.938 4.320 0.001 0.000 0.251 361 K C 0.168 176.654 176.600 -0.189 0.000 0.934 361 K CA -0.960 55.334 56.287 0.011 0.000 0.802 361 K CB 2.968 35.451 32.500 -0.028 0.000 1.171 361 K HN 0.028 nan 8.250 nan 0.000 0.426 362 V N 2.576 122.286 119.914 -0.340 0.000 2.493 362 V HA -0.031 4.089 4.120 0.001 0.000 0.292 362 V C 0.947 176.884 176.094 -0.261 0.000 1.016 362 V CA 0.586 62.580 62.300 -0.511 0.000 1.097 362 V CB 0.662 32.289 31.823 -0.328 0.000 0.947 362 V HN 1.034 nan 8.190 nan 0.000 0.479 363 A N 5.549 128.210 122.820 -0.266 0.000 2.252 363 A HA 0.631 4.952 4.320 0.001 0.000 0.213 363 A C 0.299 177.879 177.584 -0.007 0.000 1.188 363 A CA 0.242 52.212 52.037 -0.113 0.000 0.863 363 A CB 0.241 19.172 19.000 -0.115 0.000 0.893 363 A HN 0.835 nan 8.150 nan 0.000 0.495 364 L N -0.603 120.613 121.223 -0.012 0.000 2.940 364 L HA 0.425 4.766 4.340 0.001 0.000 0.247 364 L C -2.136 174.711 176.870 -0.037 0.000 0.970 364 L CA -0.616 54.221 54.840 -0.006 0.000 1.003 364 L CB 1.493 43.571 42.059 0.032 0.000 1.552 364 L HN 0.447 nan 8.230 nan 0.000 0.432 365 E N 1.912 122.039 120.200 -0.122 0.000 2.433 365 E HA 0.794 5.144 4.350 0.001 0.000 0.278 365 E C -1.429 174.930 176.600 -0.402 0.000 0.976 365 E CA -0.677 55.551 56.400 -0.286 0.000 0.793 365 E CB 2.811 32.358 29.700 -0.255 0.000 1.311 365 E HN 0.644 nan 8.360 nan 0.000 0.460 366 T N -0.137 113.944 114.554 -0.787 0.000 2.927 366 T HA 0.144 4.494 4.350 0.001 0.000 0.350 366 T C -1.704 172.433 174.700 -0.938 0.000 1.746 366 T CA -0.780 60.911 62.100 -0.682 0.000 1.081 366 T CB 1.254 69.852 68.868 -0.450 0.000 1.551 366 T HN 0.514 nan 8.240 nan 0.000 0.489 367 D N 1.633 121.718 120.400 -0.525 0.000 2.357 367 D HA 0.541 5.181 4.640 0.001 0.000 0.242 367 D C 0.408 176.569 176.300 -0.230 0.000 1.153 367 D CA 0.332 54.161 54.000 -0.284 0.000 0.918 367 D CB 0.929 41.715 40.800 -0.022 0.000 1.181 367 D HN 0.669 nan 8.370 nan 0.000 0.435 368 I N -3.048 117.478 120.570 -0.073 0.000 3.279 368 I HA 0.484 4.655 4.170 0.001 0.000 0.315 368 I C -1.178 175.009 176.117 0.117 0.000 1.225 368 I CA -1.065 60.259 61.300 0.039 0.000 0.947 368 I CB 1.739 39.685 38.000 -0.090 0.000 1.293 368 I HN 0.010 nan 8.210 nan 0.000 0.468 369 V N 2.227 122.209 119.914 0.114 0.000 2.409 369 V HA 0.642 4.763 4.120 0.001 0.000 0.290 369 V C 0.298 176.411 176.094 0.031 0.000 1.017 369 V CA -0.126 62.213 62.300 0.065 0.000 0.841 369 V CB 0.838 32.643 31.823 -0.029 0.000 1.003 369 V HN 1.078 nan 8.190 nan 0.000 0.426 370 S N 3.893 119.599 115.700 0.010 0.000 2.671 370 S HA 0.679 5.149 4.470 0.001 0.000 0.272 370 S C 0.700 175.340 174.600 0.065 0.000 1.174 370 S CA -0.042 58.139 58.200 -0.031 0.000 1.004 370 S CB 1.117 64.213 63.200 -0.173 0.000 1.077 370 S HN 1.112 nan 8.310 nan 0.000 0.553 371 G N 0.446 109.276 108.800 0.049 0.000 2.491 371 G HA2 0.318 4.279 3.960 0.001 0.000 0.238 371 G HA3 0.318 4.279 3.960 0.001 0.000 0.238 371 G C 0.034 175.062 174.900 0.213 0.000 1.277 371 G CA -0.772 44.390 45.100 0.102 0.000 0.851 371 G HN 0.933 nan 8.290 nan 0.000 0.573 372 K N 2.238 122.738 120.400 0.167 0.000 2.276 372 K HA 0.155 4.475 4.320 0.001 0.000 0.259 372 K C -1.954 174.790 176.600 0.240 0.000 1.001 372 K CA -0.995 55.411 56.287 0.199 0.000 0.927 372 K CB 0.588 33.105 32.500 0.028 0.000 0.969 372 K HN 0.088 nan 8.250 nan 0.000 0.490 373 P HA -0.266 nan 4.420 nan 0.000 0.217 373 P C 1.085 178.468 177.300 0.139 0.000 1.148 373 P CA 1.999 65.238 63.100 0.231 0.000 0.834 373 P CB -0.093 31.667 31.700 0.100 0.000 0.783 374 T N -5.180 109.426 114.554 0.086 0.000 2.896 374 T HA -0.037 4.313 4.350 0.001 0.000 0.263 374 T C 1.027 175.776 174.700 0.081 0.000 1.050 374 T CA 1.395 63.536 62.100 0.069 0.000 1.140 374 T CB -1.143 67.750 68.868 0.041 0.000 0.877 374 T HN 0.177 nan 8.240 nan 0.000 0.457 375 T N 0.447 115.051 114.554 0.082 0.000 3.390 375 T HA 0.552 4.902 4.350 0.001 0.000 0.351 375 T C -3.245 171.517 174.700 0.103 0.000 1.759 375 T CA -2.069 60.089 62.100 0.097 0.000 1.561 375 T CB 0.917 69.846 68.868 0.102 0.000 1.011 375 T HN 0.069 nan 8.240 nan 0.000 0.689 376 P HA 0.253 nan 4.420 nan 0.000 0.271 376 P C 0.075 177.407 177.300 0.054 0.000 1.218 376 P CA -0.109 63.042 63.100 0.084 0.000 0.780 376 P CB 0.367 32.117 31.700 0.083 0.000 0.901 377 T N 5.366 119.926 114.554 0.009 0.000 2.799 377 T HA 0.199 4.550 4.350 0.001 0.000 0.296 377 T C -1.841 172.873 174.700 0.024 0.000 0.947 377 T CA -0.685 61.414 62.100 -0.002 0.000 1.141 377 T CB -0.534 68.304 68.868 -0.050 0.000 0.891 377 T HN 0.389 nan 8.240 nan 0.000 0.533 378 P HA 0.341 nan 4.420 nan 0.000 0.271 378 P C -0.683 176.773 177.300 0.260 0.000 1.216 378 P CA -0.533 62.658 63.100 0.152 0.000 0.776 378 P CB 0.670 32.486 31.700 0.193 0.000 0.881 379 A N 2.252 125.195 122.820 0.205 0.000 2.322 379 A HA 0.738 5.058 4.320 0.001 0.000 0.269 379 A C 0.603 178.273 177.584 0.143 0.000 1.094 379 A CA 0.376 52.531 52.037 0.197 0.000 0.807 379 A CB -0.051 19.021 19.000 0.120 0.000 1.047 379 A HN 0.875 nan 8.150 nan 0.000 0.487 380 G N -1.479 107.297 108.800 -0.040 0.000 2.352 380 G HA2 0.426 4.386 3.960 0.001 0.000 0.302 380 G HA3 0.426 4.386 3.960 0.001 0.000 0.302 380 G C -1.394 173.066 174.900 -0.734 0.000 1.370 380 G CA -0.341 44.451 45.100 -0.514 0.000 0.918 380 G HN 1.219 nan 8.290 nan 0.000 0.610 381 V N 1.622 121.134 119.914 -0.670 0.000 2.339 381 V HA 0.553 4.673 4.120 0.001 0.000 0.261 381 V C -0.155 175.686 176.094 -0.422 0.000 1.058 381 V CA 0.040 62.099 62.300 -0.402 0.000 0.897 381 V CB -0.711 30.989 31.823 -0.205 0.000 1.052 381 V HN 0.479 nan 8.190 nan 0.000 0.480 382 F N 4.171 124.167 119.950 0.077 0.000 2.629 382 F HA 0.860 5.387 4.527 0.001 0.000 0.386 382 F C -0.123 175.794 175.800 0.195 0.000 1.135 382 F CA -0.954 57.123 58.000 0.129 0.000 1.116 382 F CB 1.202 40.208 39.000 0.010 0.000 1.426 382 F HN 0.510 nan 8.300 nan 0.000 0.501 383 Y N -2.852 117.523 120.300 0.125 0.000 2.604 383 Y HA 0.588 5.139 4.550 0.001 0.000 0.331 383 Y C -1.808 174.078 175.900 -0.024 0.000 1.158 383 Y CA -2.127 55.929 58.100 -0.073 0.000 1.056 383 Y CB 0.046 38.333 38.460 -0.289 0.000 1.330 383 Y HN 0.281 nan 8.280 nan 0.000 0.457 384 V N 4.942 124.747 119.914 -0.181 0.000 2.364 384 V HA -0.046 4.074 4.120 0.001 0.000 0.252 384 V C 0.638 176.510 176.094 -0.370 0.000 1.075 384 V CA 0.049 62.129 62.300 -0.367 0.000 1.033 384 V CB -0.580 31.067 31.823 -0.293 0.000 1.116 384 V HN 0.967 nan 8.190 nan 0.000 0.488 385 W N 3.969 124.871 121.300 -0.663 0.000 3.139 385 W HA 0.299 4.960 4.660 0.001 0.000 0.260 385 W C 0.272 176.691 176.519 -0.166 0.000 1.312 385 W CA -0.241 56.830 57.345 -0.456 0.000 1.606 385 W CB -0.113 29.025 29.460 -0.537 0.000 1.118 385 W HN 0.610 nan 8.180 nan 0.000 0.675 386 N N 0.711 119.090 118.700 -0.536 0.000 2.859 386 N HA 0.271 5.011 4.740 0.001 0.000 0.250 386 N C -1.980 173.246 175.510 -0.473 0.000 1.341 386 N CA -0.488 52.309 53.050 -0.421 0.000 0.881 386 N CB 1.760 39.939 38.487 -0.513 0.000 1.516 386 N HN -0.129 nan 8.380 nan 0.000 0.503 387 K N 1.363 121.613 120.400 -0.250 0.000 2.471 387 K HA 0.444 4.764 4.320 0.001 0.000 0.252 387 K C -1.273 175.408 176.600 0.135 0.000 0.938 387 K CA -0.572 55.623 56.287 -0.153 0.000 0.796 387 K CB 2.131 34.402 32.500 -0.382 0.000 1.161 387 K HN 0.456 nan 8.250 nan 0.000 0.425 388 E N 1.844 122.239 120.200 0.324 0.000 2.293 388 E HA 0.237 4.588 4.350 0.001 0.000 0.270 388 E C -1.109 175.649 176.600 0.264 0.000 0.879 388 E CA -0.715 55.866 56.400 0.300 0.000 0.756 388 E CB 2.548 32.418 29.700 0.284 0.000 1.208 388 E HN 0.412 nan 8.360 nan 0.000 0.428 389 E N 1.549 121.786 120.200 0.061 0.000 2.202 389 E HA 0.149 4.499 4.350 0.001 0.000 0.272 389 E C -1.079 175.409 176.600 -0.186 0.000 0.951 389 E CA -0.738 55.523 56.400 -0.232 0.000 0.813 389 E CB 1.014 30.546 29.700 -0.281 0.000 1.151 389 E HN 0.411 nan 8.360 nan 0.000 0.398 390 D N 0.784 121.008 120.400 -0.294 0.000 2.740 390 D HA -0.205 4.436 4.640 0.001 0.000 0.231 390 D C -0.532 175.696 176.300 -0.121 0.000 1.194 390 D CA 0.952 54.833 54.000 -0.198 0.000 0.673 390 D CB -0.980 39.719 40.800 -0.167 0.000 0.995 390 D HN 0.479 nan 8.370 nan 0.000 0.411 391 A N 0.011 122.766 122.820 -0.109 0.000 2.298 391 A HA 0.781 5.102 4.320 0.001 0.000 0.302 391 A C 0.558 178.036 177.584 -0.176 0.000 1.177 391 A CA -0.236 51.736 52.037 -0.109 0.000 0.912 391 A CB 1.231 20.178 19.000 -0.087 0.000 1.331 391 A HN 0.117 nan 8.150 nan 0.000 0.504 392 T N 1.740 116.164 114.554 -0.216 0.000 3.160 392 T HA 0.339 4.690 4.350 0.001 0.000 0.344 392 T C -0.471 174.061 174.700 -0.280 0.000 0.981 392 T CA -0.507 61.458 62.100 -0.225 0.000 1.170 392 T CB 0.116 68.890 68.868 -0.157 0.000 1.016 392 T HN 0.409 nan 8.240 nan 0.000 0.492 393 L N 2.576 123.575 121.223 -0.374 0.000 2.492 393 L HA 0.413 4.753 4.340 0.001 0.000 0.280 393 L C 0.670 177.387 176.870 -0.255 0.000 1.240 393 L CA 0.741 55.362 54.840 -0.365 0.000 0.831 393 L CB -0.183 41.649 42.059 -0.379 0.000 1.100 393 L HN 0.567 nan 8.230 nan 0.000 0.505 394 K N 0.524 120.737 120.400 -0.310 0.000 2.535 394 K HA 0.679 4.999 4.320 0.001 0.000 0.251 394 K C -0.292 175.869 176.600 -0.732 0.000 0.942 394 K CA -0.508 55.463 56.287 -0.527 0.000 0.798 394 K CB 2.563 34.867 32.500 -0.326 0.000 1.267 394 K HN 0.850 nan 8.250 nan 0.000 0.434 395 G N 0.772 108.710 108.800 -1.435 0.000 2.650 395 G HA2 0.532 4.493 3.960 0.001 0.000 0.310 395 G HA3 0.532 4.493 3.960 0.001 0.000 0.310 395 G C -1.029 173.431 174.900 -0.734 0.000 1.270 395 G CA -0.311 44.199 45.100 -0.984 0.000 0.810 395 G HN 0.404 nan 8.290 nan 0.000 0.493 396 T N -0.337 114.110 114.554 -0.180 0.000 2.762 396 T HA 0.719 5.069 4.350 0.001 0.000 0.272 396 T C -0.600 174.262 174.700 0.270 0.000 0.982 396 T CA -0.584 61.531 62.100 0.025 0.000 1.013 396 T CB 1.659 70.544 68.868 0.028 0.000 1.309 396 T HN 0.511 nan 8.240 nan 0.000 0.572 401 T N 1.264 115.834 114.554 0.026 0.000 2.434 401 T HA -0.030 4.321 4.350 0.001 0.000 0.533 401 T C -2.741 171.973 174.700 0.023 0.000 0.845 401 T CA -0.025 62.088 62.100 0.021 0.000 2.823 401 T CB -0.625 68.264 68.868 0.035 0.000 1.804 401 T HN 0.545 nan 8.240 nan 0.000 0.572 402 P HA 0.399 nan 4.420 nan 0.000 0.270 402 P C -0.576 176.678 177.300 -0.077 0.000 1.227 402 P CA -0.284 62.741 63.100 -0.124 0.000 0.788 402 P CB 0.279 31.886 31.700 -0.155 0.000 0.926 403 Y N -3.077 117.128 120.300 -0.157 0.000 2.605 403 Y HA 0.797 5.347 4.550 0.001 0.000 0.343 403 Y C 0.743 176.511 175.900 -0.221 0.000 1.036 403 Y CA -0.874 57.108 58.100 -0.196 0.000 1.065 403 Y CB 0.253 38.559 38.460 -0.257 0.000 1.288 403 Y HN 0.382 nan 8.280 nan 0.000 0.481 404 E N 0.424 120.628 120.200 0.008 0.000 2.592 404 E HA 0.315 4.666 4.350 0.001 0.000 0.184 404 E C 0.490 177.024 176.600 -0.110 0.000 1.056 404 E CA 0.520 56.863 56.400 -0.095 0.000 1.151 404 E CB -0.947 nan 29.700 nan 0.000 1.435 404 E HN 1.632 nan 8.360 nan 0.000 0.496 405 S N 1.178 116.743 115.700 -0.224 0.000 3.349 405 S HA -0.064 4.407 4.470 0.001 0.000 0.437 405 S C -2.585 171.826 174.600 -0.315 0.000 0.771 405 S CA 0.360 58.303 58.200 -0.428 0.000 1.354 405 S CB -2.076 60.660 63.200 -0.773 0.000 1.126 405 S HN 0.398 nan 8.310 nan 0.000 0.687 406 P HA 0.588 nan 4.420 nan 0.000 0.272 406 P C -0.391 176.865 177.300 -0.075 0.000 1.230 406 P CA -0.637 62.376 63.100 -0.144 0.000 0.788 406 P CB 0.834 32.472 31.700 -0.102 0.000 0.949 407 V N 2.611 122.462 119.914 -0.105 0.000 2.841 407 V HA 0.222 4.343 4.120 0.001 0.000 0.310 407 V C 0.913 176.948 176.094 -0.099 0.000 1.090 407 V CA -0.498 61.772 62.300 -0.050 0.000 0.930 407 V CB 2.069 33.797 31.823 -0.158 0.000 1.014 407 V HN 0.505 nan 8.190 nan 0.000 0.425 408 N N 1.797 120.433 118.700 -0.106 0.000 2.250 408 N HA 0.014 4.755 4.740 0.001 0.000 0.181 408 N C -0.606 174.440 175.510 -0.774 0.000 1.017 408 N CA 1.331 54.136 53.050 -0.409 0.000 0.866 408 N CB 0.153 38.423 38.487 -0.362 0.000 0.985 408 N HN 0.651 nan 8.380 nan 0.000 0.429 409 Y N -1.195 119.076 120.300 -0.049 0.000 2.386 409 Y HA 0.310 4.861 4.550 0.001 0.000 0.334 409 Y C -0.776 175.316 175.900 0.321 0.000 1.002 409 Y CA -1.035 57.032 58.100 -0.056 0.000 1.068 409 Y CB 1.484 39.822 38.460 -0.204 0.000 1.203 409 Y HN -0.042 nan 8.280 nan 0.000 0.443 410 W N 6.712 128.163 121.300 0.251 0.000 2.656 410 W HA 0.695 5.355 4.660 0.001 0.000 0.327 410 W C -1.851 174.758 176.519 0.150 0.000 1.041 410 W CA -1.323 56.132 57.345 0.184 0.000 1.229 410 W CB 1.642 31.140 29.460 0.064 0.000 1.397 410 W HN 0.504 nan 8.180 nan 0.000 0.479 411 M N 8.148 127.466 119.600 -0.470 0.000 1.996 411 M HA 0.214 4.694 4.480 0.001 0.000 0.268 411 M C -2.572 172.938 176.300 -1.317 0.000 0.888 411 M CA -1.575 53.270 55.300 -0.758 0.000 0.939 411 M CB 1.667 34.030 32.600 -0.396 0.000 1.736 411 M HN -0.007 nan 8.290 nan 0.000 0.407 412 P HA 0.198 nan 4.420 nan 0.000 0.275 412 P C 0.275 176.922 177.300 -1.088 0.000 1.227 412 P CA -0.080 62.110 63.100 -1.516 0.000 0.781 412 P CB 0.551 31.282 31.700 -1.615 0.000 0.906 413 I N -1.805 118.437 120.570 -0.547 0.000 4.338 413 I HA 0.471 4.641 4.170 0.001 0.000 0.329 413 I C -0.238 175.740 176.117 -0.231 0.000 1.378 413 I CA 0.006 61.106 61.300 -0.333 0.000 1.170 413 I CB 0.629 38.454 38.000 -0.293 0.000 1.206 413 I HN 0.073 nan 8.210 nan 0.000 0.432 414 D N -0.200 120.120 120.400 -0.133 0.000 2.533 414 D HA 0.399 5.040 4.640 0.001 0.000 0.247 414 D C -0.710 175.560 176.300 -0.050 0.000 1.056 414 D CA -0.565 53.277 54.000 -0.263 0.000 1.054 414 D CB 1.370 41.988 40.800 -0.304 0.000 1.400 414 D HN 0.192 nan 8.370 nan 0.000 0.533 415 W N -0.524 120.855 121.300 0.132 0.000 3.132 415 W HA 0.161 4.821 4.660 0.001 0.000 0.364 415 W C 1.123 177.710 176.519 0.113 0.000 1.129 415 W CA -0.090 57.280 57.345 0.043 0.000 1.815 415 W CB 0.808 30.251 29.460 -0.028 0.000 1.099 415 W HN 0.427 nan 8.180 nan 0.000 0.605 416 T N -3.595 111.145 114.554 0.310 0.000 3.200 416 T HA 0.479 4.829 4.350 0.001 0.000 0.284 416 T C 1.317 176.161 174.700 0.241 0.000 1.009 416 T CA 0.425 62.670 62.100 0.243 0.000 0.907 416 T CB 0.327 69.306 68.868 0.186 0.000 1.120 416 T HN 0.203 nan 8.240 nan 0.000 0.534 417 G N 0.875 109.868 108.800 0.320 0.000 2.232 417 G HA2 -0.234 3.726 3.960 0.001 0.000 0.226 417 G HA3 -0.234 3.726 3.960 0.001 0.000 0.226 417 G C 0.031 175.189 174.900 0.430 0.000 0.996 417 G CA -0.216 45.109 45.100 0.374 0.000 0.626 417 G HN 0.740 nan 8.290 nan 0.000 0.509 418 V N 1.333 121.389 119.914 0.236 0.000 2.740 418 V HA 0.581 4.702 4.120 0.001 0.000 0.303 418 V C 1.106 177.230 176.094 0.050 0.000 1.054 418 V CA 1.176 63.555 62.300 0.131 0.000 1.106 418 V CB 0.949 32.702 31.823 -0.116 0.000 0.957 418 V HN 1.523 nan 8.190 nan 0.000 0.486 419 G N 3.697 112.542 108.800 0.075 0.000 2.428 419 G HA2 0.557 4.517 3.960 0.001 0.000 0.304 419 G HA3 0.557 4.517 3.960 0.001 0.000 0.304 419 G C -1.632 173.224 174.900 -0.073 0.000 1.303 419 G CA -0.904 44.025 45.100 -0.285 0.000 0.825 419 G HN 0.551 nan 8.290 nan 0.000 0.484 420 I N 1.227 121.687 120.570 -0.182 0.000 2.441 420 I HA 0.656 4.826 4.170 0.001 0.000 0.295 420 I C -0.167 176.072 176.117 0.205 0.000 0.994 420 I CA -0.811 60.456 61.300 -0.055 0.000 1.144 420 I CB 2.068 40.001 38.000 -0.112 0.000 1.314 420 I HN 0.870 nan 8.210 nan 0.000 0.445 421 H N 2.295 121.514 119.070 0.249 0.000 3.024 421 H HA 0.322 4.878 4.556 0.001 0.000 0.324 421 H C -1.753 173.665 175.328 0.150 0.000 1.347 421 H CA -1.478 54.750 56.048 0.300 0.000 1.182 421 H CB 0.378 30.422 29.762 0.470 0.000 1.889 421 H HN 0.476 nan 8.280 nan 0.000 0.528 422 D N 0.579 121.211 120.400 0.387 0.000 2.425 422 D HA 0.165 4.805 4.640 0.001 0.000 0.247 422 D C -0.152 176.198 176.300 0.083 0.000 1.147 422 D CA -0.311 53.800 54.000 0.186 0.000 0.879 422 D CB 1.209 42.106 40.800 0.162 0.000 1.179 422 D HN 0.450 nan 8.370 nan 0.000 0.456 423 S N 0.964 116.560 115.700 -0.174 0.000 2.835 423 S HA 0.038 4.509 4.470 0.001 0.000 0.194 423 S C 0.834 174.942 174.600 -0.821 0.000 1.364 423 S CA -0.658 57.025 58.200 -0.861 0.000 1.167 423 S CB -0.326 62.537 63.200 -0.562 0.000 1.223 423 S HN 0.428 nan 8.310 nan 0.000 0.512 424 D N 1.864 121.957 120.400 -0.511 0.000 2.170 424 D HA -0.216 4.424 4.640 0.001 0.000 0.193 424 D C 1.358 177.631 176.300 -0.046 0.000 1.004 424 D CA 2.044 55.986 54.000 -0.097 0.000 0.860 424 D CB -0.084 40.809 40.800 0.155 0.000 0.931 424 D HN 0.893 nan 8.370 nan 0.000 0.448 425 W N 0.109 121.428 121.300 0.030 0.000 3.310 425 W HA 0.279 4.940 4.660 0.001 0.000 0.259 425 W C -0.189 176.302 176.519 -0.045 0.000 1.324 425 W CA -0.564 56.777 57.345 -0.007 0.000 1.636 425 W CB -0.359 29.092 29.460 -0.016 0.000 1.104 425 W HN -0.191 nan 8.180 nan 0.000 0.722 426 Q N 2.330 121.905 119.800 -0.375 0.000 2.348 426 Q HA 0.129 4.469 4.340 0.001 0.000 0.265 426 Q C -1.451 174.376 176.000 -0.287 0.000 0.998 426 Q CA -1.520 54.023 55.803 -0.433 0.000 0.831 426 Q CB 2.273 30.488 28.738 -0.872 0.000 1.251 426 Q HN 0.048 nan 8.270 nan 0.000 0.456 427 P HA -0.045 nan 4.420 nan 0.000 0.221 427 P C 0.031 177.305 177.300 -0.044 0.000 1.155 427 P CA 1.011 64.074 63.100 -0.062 0.000 0.812 427 P CB 0.699 32.377 31.700 -0.036 0.000 0.801 428 E N -0.598 119.512 120.200 -0.150 0.000 2.314 428 E HA 0.607 4.957 4.350 0.001 0.000 0.272 428 E C -1.700 174.780 176.600 -0.199 0.000 0.884 428 E CA -0.756 55.609 56.400 -0.058 0.000 0.753 428 E CB 0.991 30.675 29.700 -0.026 0.000 1.213 428 E HN 0.057 nan 8.360 nan 0.000 0.432 429 Y N -0.031 120.244 120.300 -0.042 0.000 2.598 429 Y HA 0.791 5.341 4.550 0.001 0.000 0.340 429 Y C 1.219 177.112 175.900 -0.012 0.000 1.038 429 Y CA -0.097 57.978 58.100 -0.043 0.000 1.100 429 Y CB 2.381 40.790 38.460 -0.085 0.000 1.281 429 Y HN 1.346 nan 8.280 nan 0.000 0.488 430 G N -0.075 108.831 108.800 0.176 0.000 2.660 430 G HA2 0.330 4.290 3.960 0.001 0.000 0.215 430 G HA3 0.330 4.290 3.960 0.001 0.000 0.215 430 G C 0.386 175.373 174.900 0.145 0.000 1.345 430 G CA -0.211 44.970 45.100 0.135 0.000 0.877 430 G HN 1.799 nan 8.290 nan 0.000 0.549 431 G N -0.678 108.205 108.800 0.139 0.000 2.627 431 G HA2 -0.180 3.781 3.960 0.001 0.000 0.312 431 G HA3 -0.180 3.781 3.960 0.001 0.000 0.312 431 G C 0.576 175.612 174.900 0.227 0.000 1.299 431 G CA 1.567 46.753 45.100 0.143 0.000 0.989 431 G HN 1.703 nan 8.290 nan 0.000 0.547 432 D N 0.714 121.192 120.400 0.129 0.000 2.340 432 D HA 0.297 4.937 4.640 0.001 0.000 0.217 432 D C 2.450 178.658 176.300 -0.153 0.000 1.081 432 D CA -0.406 53.602 54.000 0.014 0.000 0.842 432 D CB 0.211 40.959 40.800 -0.086 0.000 0.934 432 D HN 0.230 nan 8.370 nan 0.000 0.511 433 L N 1.219 122.452 121.223 0.016 0.000 2.034 433 L HA -0.207 4.133 4.340 0.001 0.000 0.217 433 L C 2.328 179.168 176.870 -0.050 0.000 1.077 433 L CA 1.576 56.401 54.840 -0.025 0.000 0.769 433 L CB -1.488 40.576 42.059 0.009 0.000 0.890 433 L HN 0.522 nan 8.230 nan 0.000 0.435 434 W N 0.860 122.137 121.300 -0.039 0.000 2.313 434 W HA -0.236 4.425 4.660 0.001 0.000 0.293 434 W C 1.865 178.365 176.519 -0.031 0.000 1.216 434 W CA 0.973 58.297 57.345 -0.036 0.000 1.223 434 W CB -1.346 28.101 29.460 -0.022 0.000 1.138 434 W HN 0.231 nan 8.180 nan 0.000 0.535 435 K N 0.120 119.979 120.400 -0.902 0.000 2.288 435 K HA -0.035 4.285 4.320 0.001 0.000 0.201 435 K C 2.101 178.491 176.600 -0.350 0.000 1.048 435 K CA 1.752 57.569 56.287 -0.782 0.000 0.956 435 K CB -0.013 31.904 32.500 -0.972 0.000 0.746 435 K HN 0.082 nan 8.250 nan 0.000 0.461 436 T N 1.008 115.406 114.554 -0.259 0.000 3.115 436 T HA -0.000 4.350 4.350 0.001 0.000 0.235 436 T C 0.922 175.564 174.700 -0.097 0.000 0.999 436 T CA 0.465 62.474 62.100 -0.152 0.000 1.276 436 T CB 0.089 68.880 68.868 -0.128 0.000 0.967 436 T HN 0.263 nan 8.240 nan 0.000 0.420 437 R N 1.932 122.388 120.500 -0.073 0.000 3.585 437 R HA 0.565 4.906 4.340 0.001 0.000 0.324 437 R C 0.575 176.869 176.300 -0.009 0.000 1.372 437 R CA -0.591 55.486 56.100 -0.038 0.000 1.291 437 R CB -0.051 30.230 30.300 -0.031 0.000 1.470 437 R HN 0.236 nan 8.270 nan 0.000 0.633 438 G N 0.460 109.262 108.800 0.004 0.000 2.594 438 G HA2 0.082 4.043 3.960 0.001 0.000 0.243 438 G HA3 0.082 4.043 3.960 0.001 0.000 0.243 438 G C -0.258 174.653 174.900 0.019 0.000 1.229 438 G CA -0.458 44.687 45.100 0.076 0.000 0.843 438 G HN 0.317 nan 8.290 nan 0.000 0.578 439 S N -1.242 114.494 115.700 0.059 0.000 2.640 439 S HA 0.124 4.595 4.470 0.001 0.000 0.262 439 S C 1.022 175.600 174.600 -0.037 0.000 1.232 439 S CA -0.326 57.910 58.200 0.061 0.000 0.988 439 S CB 0.347 63.622 63.200 0.126 0.000 1.034 439 S HN 0.577 nan 8.310 nan 0.000 0.569 440 H N -0.421 118.680 119.070 0.051 0.000 2.526 440 H HA 0.321 4.877 4.556 0.001 0.000 0.274 440 H C 1.224 176.618 175.328 0.110 0.000 0.999 440 H CA 0.832 56.917 56.048 0.061 0.000 1.157 440 H CB 0.413 30.193 29.762 0.030 0.000 1.407 440 H HN 0.730 nan 8.280 nan 0.000 0.568 441 G N -1.228 107.680 108.800 0.179 0.000 3.006 441 G HA2 -0.212 3.748 3.960 0.001 0.000 0.195 441 G HA3 -0.212 3.748 3.960 0.001 0.000 0.195 441 G C 0.413 175.374 174.900 0.101 0.000 1.034 441 G CA -0.166 45.013 45.100 0.132 0.000 0.807 441 G HN 0.316 nan 8.290 nan 0.000 0.469 442 C N 1.254 120.649 119.300 0.159 0.000 2.705 442 C HA 0.559 5.020 4.460 0.001 0.000 0.382 442 C C 0.824 175.801 174.990 -0.022 0.000 1.322 442 C CA 0.199 59.283 59.018 0.109 0.000 2.290 442 C CB 0.006 27.877 27.740 0.218 0.000 2.650 442 C HN 0.384 nan 8.230 nan 0.000 0.695 443 I N 3.581 124.089 120.570 -0.103 0.000 2.287 443 I HA 0.180 4.351 4.170 0.001 0.000 0.290 443 I C 0.181 176.174 176.117 -0.207 0.000 1.069 443 I CA 0.367 61.594 61.300 -0.122 0.000 1.237 443 I CB -0.260 37.676 38.000 -0.107 0.000 1.418 443 I HN 0.489 nan 8.210 nan 0.000 0.481 444 N N 4.942 123.555 118.700 -0.145 0.000 2.497 444 N HA 0.237 4.977 4.740 0.001 0.000 0.268 444 N C -0.258 175.284 175.510 0.054 0.000 1.171 444 N CA 0.162 53.144 53.050 -0.113 0.000 0.948 444 N CB 0.915 39.355 38.487 -0.079 0.000 1.069 444 N HN 0.433 nan 8.380 nan 0.000 0.460 445 T N 2.632 117.199 114.554 0.021 0.000 2.876 445 T HA 0.374 4.725 4.350 0.001 0.000 0.289 445 T C -2.608 171.933 174.700 -0.266 0.000 1.014 445 T CA -1.405 60.618 62.100 -0.128 0.000 0.986 445 T CB 2.123 70.905 68.868 -0.143 0.000 1.021 445 T HN 0.167 nan 8.240 nan 0.000 0.458 446 P HA 0.090 nan 4.420 nan 0.000 0.260 446 P C -1.899 175.245 177.300 -0.260 0.000 1.185 446 P CA -0.905 61.777 63.100 -0.697 0.000 0.763 446 P CB 0.185 31.413 31.700 -0.786 0.000 0.776 447 P HA -0.318 nan 4.420 nan 0.000 0.219 447 P C 1.526 178.792 177.300 -0.057 0.000 1.158 447 P CA 2.231 65.312 63.100 -0.031 0.000 0.895 447 P CB -0.248 31.456 31.700 0.007 0.000 0.792 448 S N -1.761 113.887 115.700 -0.087 0.000 2.368 448 S HA -0.110 4.361 4.470 0.001 0.000 0.224 448 S C 1.991 176.512 174.600 -0.130 0.000 1.029 448 S CA 1.446 59.592 58.200 -0.090 0.000 0.988 448 S CB -1.647 61.505 63.200 -0.081 0.000 0.838 448 S HN -0.035 nan 8.310 nan 0.000 0.462 449 V N 2.001 121.813 119.914 -0.169 0.000 2.270 449 V HA -0.131 3.990 4.120 0.001 0.000 0.245 449 V C 2.619 178.601 176.094 -0.187 0.000 1.043 449 V CA 2.120 64.309 62.300 -0.184 0.000 1.014 449 V CB -0.878 30.803 31.823 -0.238 0.000 0.645 449 V HN 0.472 nan 8.190 nan 0.000 0.447 450 M N 0.540 120.030 119.600 -0.182 0.000 2.143 450 M HA -0.249 4.231 4.480 0.001 0.000 0.258 450 M C 2.108 178.214 176.300 -0.322 0.000 1.071 450 M CA 2.067 57.266 55.300 -0.168 0.000 1.088 450 M CB -0.663 31.903 32.600 -0.056 0.000 1.360 450 M HN 0.280 nan 8.290 nan 0.000 0.404 451 K N -0.597 119.562 120.400 -0.401 0.000 2.057 451 K HA -0.226 4.095 4.320 0.001 0.000 0.207 451 K C 2.059 178.431 176.600 -0.380 0.000 1.049 451 K CA 1.883 57.774 56.287 -0.660 0.000 0.931 451 K CB -0.268 32.033 32.500 -0.332 0.000 0.714 451 K HN 0.582 nan 8.250 nan 0.000 0.440 452 E N 0.147 120.214 120.200 -0.222 0.000 2.152 452 E HA -0.155 4.195 4.350 0.001 0.000 0.192 452 E C 1.983 178.501 176.600 -0.137 0.000 0.983 452 E CA 0.476 56.792 56.400 -0.139 0.000 0.818 452 E CB 0.048 29.685 29.700 -0.105 0.000 0.758 452 E HN 0.225 nan 8.360 nan 0.000 0.467 453 L N 0.270 121.390 121.223 -0.171 0.000 1.961 453 L HA -0.127 4.213 4.340 0.001 0.000 0.210 453 L C 2.082 178.826 176.870 -0.210 0.000 1.072 453 L CA 1.781 56.493 54.840 -0.212 0.000 0.749 453 L CB -0.909 41.028 42.059 -0.203 0.000 0.889 453 L HN 0.207 nan 8.230 nan 0.000 0.432 454 F N 0.564 120.313 119.950 -0.335 0.000 2.147 454 F HA -0.211 4.316 4.527 0.001 0.000 0.301 454 F C 2.122 177.795 175.800 -0.213 0.000 1.084 454 F CA 1.908 59.739 58.000 -0.282 0.000 1.268 454 F CB -0.905 37.869 39.000 -0.376 0.000 1.009 454 F HN 0.187 nan 8.300 nan 0.000 0.486 455 G N 0.182 109.025 108.800 0.072 0.000 2.443 455 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 455 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 455 G C 1.478 176.354 174.900 -0.041 0.000 1.131 455 G CA 0.921 46.054 45.100 0.055 0.000 0.775 455 G HN 0.543 nan 8.290 nan 0.000 0.547 456 M N -0.748 118.789 119.600 -0.105 0.000 2.367 456 M HA 0.417 4.897 4.480 0.001 0.000 0.256 456 M C -0.063 176.128 176.300 -0.183 0.000 1.091 456 M CA 0.061 55.309 55.300 -0.086 0.000 1.049 456 M CB 0.658 33.261 32.600 0.004 0.000 1.406 456 M HN -0.205 nan 8.290 nan 0.000 0.498 457 V N 3.179 122.870 119.914 -0.371 0.000 2.405 457 V HA 0.158 4.278 4.120 0.001 0.000 0.264 457 V C 0.197 176.120 176.094 -0.286 0.000 1.048 457 V CA -0.181 61.851 62.300 -0.447 0.000 0.966 457 V CB 0.433 31.916 31.823 -0.568 0.000 1.015 457 V HN 0.387 nan 8.190 nan 0.000 0.477 458 E N 4.475 124.589 120.200 -0.143 0.000 2.374 458 E HA 0.197 4.548 4.350 0.001 0.000 0.260 458 E C 0.232 176.768 176.600 -0.106 0.000 1.101 458 E CA -0.597 55.745 56.400 -0.097 0.000 0.907 458 E CB 0.751 30.443 29.700 -0.014 0.000 1.014 458 E HN 0.593 nan 8.360 nan 0.000 0.427 459 K N 1.140 121.489 120.400 -0.086 0.000 2.295 459 K HA 0.146 4.466 4.320 0.001 0.000 0.270 459 K C 0.484 177.109 176.600 0.043 0.000 1.011 459 K CA 0.961 57.215 56.287 -0.055 0.000 0.953 459 K CB 0.413 32.897 32.500 -0.026 0.000 0.956 459 K HN 0.735 nan 8.250 nan 0.000 0.477 460 G N 1.865 110.732 108.800 0.111 0.000 2.195 460 G HA2 -0.231 3.729 3.960 0.001 0.000 0.246 460 G HA3 -0.231 3.729 3.960 0.001 0.000 0.246 460 G C 0.064 175.019 174.900 0.092 0.000 0.984 460 G CA 0.294 45.536 45.100 0.237 0.000 0.633 460 G HN 0.652 nan 8.290 nan 0.000 0.525 461 T N 3.784 118.355 114.554 0.028 0.000 2.829 461 T HA 0.431 4.781 4.350 0.001 0.000 0.293 461 T C -1.959 172.715 174.700 -0.044 0.000 0.970 461 T CA -0.057 62.048 62.100 0.010 0.000 1.168 461 T CB 1.340 70.228 68.868 0.034 0.000 0.911 461 T HN 0.154 nan 8.240 nan 0.000 0.535 462 P HA 0.232 nan 4.420 nan 0.000 0.269 462 P C -1.009 176.328 177.300 0.062 0.000 1.209 462 P CA -0.318 62.684 63.100 -0.163 0.000 0.776 462 P CB 0.541 32.171 31.700 -0.116 0.000 0.876 463 V N 4.290 124.250 119.914 0.078 0.000 2.447 463 V HA 0.250 4.370 4.120 0.001 0.000 0.292 463 V C -0.282 175.883 176.094 0.119 0.000 1.021 463 V CA -0.471 61.908 62.300 0.132 0.000 0.850 463 V CB 1.226 33.119 31.823 0.118 0.000 1.005 463 V HN 0.308 nan 8.190 nan 0.000 0.426 464 L N 5.574 126.810 121.223 0.022 0.000 2.275 464 L HA 0.649 4.989 4.340 0.001 0.000 0.288 464 L C -0.229 176.719 176.870 0.130 0.000 1.046 464 L CA -0.253 54.539 54.840 -0.080 0.000 0.805 464 L CB 1.637 43.332 42.059 -0.608 0.000 1.193 464 L HN 0.375 nan 8.230 nan 0.000 0.426 465 V N 4.552 124.581 119.914 0.191 0.000 2.444 465 V HA 0.618 4.739 4.120 0.001 0.000 0.294 465 V C -0.423 175.792 176.094 0.202 0.000 1.022 465 V CA -0.491 61.902 62.300 0.155 0.000 0.850 465 V CB 1.035 33.002 31.823 0.240 0.000 0.992 465 V HN 0.616 nan 8.190 nan 0.000 0.426 466 F N 0.000 119.978 119.950 0.046 0.000 2.286 466 F HA 0.000 4.527 4.527 0.001 0.000 0.279 466 F CA 0.000 58.023 58.000 0.039 0.000 1.383 466 F CB 0.000 39.029 39.000 0.048 0.000 1.145 466 F HN 0.000 nan 8.300 nan 0.000 0.574