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 2e3c_1_A DATA FIRST_RESID 187 DATA SEQUENCE APALTKSQTD RLEVLLNPKD EXXXXSGKPF RELESELLSR RKKDLQQIYA DATA SEQUENCE EERENYLGKL EREITRFFVD RGFLEIKSPI LIPLEYIERM GIDNDTELSK DATA SEQUENCE QIFRVDKNFC LRPMLAPNLY NYLRKLDRAL PDPIKIFEIG PCYRKESDGK DATA SEQUENCE EHLEEFTMLN FCQMGSGCTR ENLESIITDF LNHLGIDFKI VGXXXXVYGD DATA SEQUENCE TLDVMHGDLE LSSAVVGPIP LDREWGIDKP WIGAGFGLER LLKVKHDFKN DATA SEQUENCE IKRAARSGSY YNGISTNL 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 187 A HA 0.000 nan 4.320 nan 0.000 0.244 187 A C 0.000 177.600 177.584 0.027 0.000 1.274 187 A CA 0.000 52.050 52.037 0.022 0.000 0.836 187 A CB 0.000 19.016 19.000 0.027 0.000 0.831 188 P HA 0.618 nan 4.420 nan 0.000 0.276 188 P C 0.032 177.343 177.300 0.019 0.000 1.252 188 P CA 0.267 63.378 63.100 0.017 0.000 0.802 188 P CB 0.652 32.359 31.700 0.012 0.000 1.035 189 A N 1.459 124.285 122.820 0.011 0.000 2.546 189 A HA 0.151 4.471 4.320 -0.000 0.000 0.243 189 A C -0.022 177.563 177.584 0.002 0.000 1.063 189 A CA -0.135 51.908 52.037 0.009 0.000 0.757 189 A CB -0.699 18.303 19.000 0.003 0.000 0.991 189 A HN 0.471 nan 8.150 nan 0.000 0.503 190 L N 2.737 123.965 121.223 0.009 0.000 2.485 190 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 190 L C 1.649 178.492 176.870 -0.044 0.000 1.207 190 L CA 0.973 55.805 54.840 -0.012 0.000 0.855 190 L CB 0.167 42.242 42.059 0.026 0.000 1.114 190 L HN 0.907 nan 8.230 nan 0.000 0.485 191 T N -0.443 114.054 114.554 -0.095 0.000 2.766 191 T HA 0.155 4.505 4.350 -0.000 0.000 0.295 191 T C 1.270 175.923 174.700 -0.078 0.000 1.024 191 T CA -0.633 61.416 62.100 -0.086 0.000 1.018 191 T CB 0.734 69.533 68.868 -0.115 0.000 1.002 191 T HN 0.422 nan 8.240 nan 0.000 0.532 192 K N 0.709 121.076 120.400 -0.055 0.000 2.009 192 K HA -0.090 4.229 4.320 -0.000 0.000 0.210 192 K C 2.710 179.280 176.600 -0.051 0.000 1.049 192 K CA 1.675 57.939 56.287 -0.038 0.000 0.929 192 K CB -1.056 31.428 32.500 -0.025 0.000 0.714 192 K HN 0.702 nan 8.250 nan 0.000 0.440 193 S N 1.567 117.222 115.700 -0.075 0.000 2.380 193 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 193 S C 1.968 176.489 174.600 -0.131 0.000 1.043 193 S CA 1.463 59.610 58.200 -0.088 0.000 1.038 193 S CB -0.199 62.939 63.200 -0.103 0.000 0.872 193 S HN 0.408 nan 8.310 nan 0.000 0.456 194 Q N -0.052 119.602 119.800 -0.243 0.000 2.172 194 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 194 Q C 2.287 178.264 176.000 -0.038 0.000 0.964 194 Q CA 1.268 56.836 55.803 -0.393 0.000 0.855 194 Q CB -0.332 27.954 28.738 -0.753 0.000 0.918 194 Q HN 0.436 nan 8.270 nan 0.000 0.444 195 T N 1.161 115.702 114.554 -0.022 0.000 2.777 195 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 195 T C 1.087 175.819 174.700 0.054 0.000 1.040 195 T CA 1.419 63.542 62.100 0.039 0.000 1.141 195 T CB -0.212 68.666 68.868 0.017 0.000 0.868 195 T HN 0.235 nan 8.240 nan 0.000 0.444 196 D N 0.699 121.117 120.400 0.031 0.000 2.117 196 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 196 D C 2.315 178.658 176.300 0.071 0.000 0.987 196 D CA 0.896 54.922 54.000 0.043 0.000 0.829 196 D CB -0.297 40.518 40.800 0.025 0.000 0.961 196 D HN 0.124 nan 8.370 nan 0.000 0.460 197 R N 0.938 121.488 120.500 0.084 0.000 2.091 197 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 197 R C 2.202 178.595 176.300 0.154 0.000 1.136 197 R CA 1.065 57.245 56.100 0.133 0.000 0.959 197 R CB -0.873 29.551 30.300 0.207 0.000 0.856 197 R HN 0.221 nan 8.270 nan 0.000 0.437 198 L N -0.177 121.155 121.223 0.181 0.000 2.109 198 L HA -0.036 4.303 4.340 -0.000 0.000 0.207 198 L C 2.378 179.308 176.870 0.100 0.000 1.086 198 L CA 1.473 56.399 54.840 0.144 0.000 0.760 198 L CB -0.428 41.727 42.059 0.162 0.000 0.910 198 L HN 0.240 nan 8.230 nan 0.000 0.437 199 E N 0.013 120.269 120.200 0.093 0.000 2.058 199 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 199 E C 2.209 178.867 176.600 0.096 0.000 0.997 199 E CA 1.513 57.961 56.400 0.081 0.000 0.801 199 E CB -0.098 29.643 29.700 0.069 0.000 0.746 199 E HN 0.150 nan 8.360 nan 0.000 0.450 200 V N 0.660 120.642 119.914 0.113 0.000 2.546 200 V HA -0.249 3.871 4.120 -0.000 0.000 0.254 200 V C 1.858 178.036 176.094 0.140 0.000 1.076 200 V CA 1.513 63.907 62.300 0.157 0.000 1.087 200 V CB -0.361 31.530 31.823 0.113 0.000 0.674 200 V HN 0.333 nan 8.190 nan 0.000 0.470 201 L N -0.869 120.409 121.223 0.091 0.000 2.607 201 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 201 L C 0.239 177.150 176.870 0.067 0.000 1.123 201 L CA -0.274 54.605 54.840 0.065 0.000 0.890 201 L CB 0.192 42.272 42.059 0.035 0.000 1.103 201 L HN 0.215 nan 8.230 nan 0.000 0.468 202 L N 0.967 122.238 121.223 0.079 0.000 2.276 202 L HA 0.306 4.646 4.340 -0.000 0.000 0.286 202 L C -0.089 176.831 176.870 0.085 0.000 1.061 202 L CA 0.105 54.989 54.840 0.073 0.000 0.807 202 L CB 0.769 42.869 42.059 0.069 0.000 1.177 202 L HN 0.015 nan 8.230 nan 0.000 0.429 203 N N 5.138 123.890 118.700 0.087 0.000 2.492 203 N HA 0.427 5.167 4.740 -0.000 0.000 0.289 203 N C -1.733 173.843 175.510 0.109 0.000 1.133 203 N CA -1.526 51.593 53.050 0.114 0.000 0.961 203 N CB 1.145 39.698 38.487 0.111 0.000 1.186 203 N HN 0.298 nan 8.380 nan 0.000 0.493 204 P HA -0.176 nan 4.420 nan 0.000 0.216 204 P C 0.809 178.154 177.300 0.075 0.000 1.153 204 P CA 1.523 64.684 63.100 0.103 0.000 0.858 204 P CB 0.346 32.112 31.700 0.111 0.000 0.789 205 K N -0.441 120.007 120.400 0.079 0.000 2.152 205 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 205 K C 0.326 176.956 176.600 0.051 0.000 1.048 205 K CA 0.888 57.211 56.287 0.061 0.000 0.933 205 K CB -1.182 31.358 32.500 0.066 0.000 0.721 205 K HN 0.286 nan 8.250 nan 0.000 0.447 206 D N 2.170 122.603 120.400 0.055 0.000 2.571 206 D HA -0.028 4.612 4.640 -0.000 0.000 0.231 206 D C 0.379 176.702 176.300 0.038 0.000 1.133 206 D CA 0.953 54.980 54.000 0.045 0.000 0.862 206 D CB 0.604 41.432 40.800 0.048 0.000 1.179 206 D HN 0.148 nan 8.370 nan 0.000 0.474 213 G N 1.621 110.435 108.800 0.023 0.000 4.526 213 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 213 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 213 G C -0.208 174.708 174.900 0.026 0.000 1.428 213 G CA 0.479 45.593 45.100 0.022 0.000 0.928 213 G HN 0.684 nan 8.290 nan 0.000 0.639 214 K N 2.947 123.361 120.400 0.023 0.000 2.600 214 K HA 0.182 4.502 4.320 -0.000 0.000 0.280 214 K C -1.659 174.964 176.600 0.039 0.000 0.971 214 K CA 0.227 56.528 56.287 0.022 0.000 1.053 214 K CB 0.314 32.821 32.500 0.012 0.000 0.856 214 K HN 0.416 nan 8.250 nan 0.000 0.495 215 P HA -0.078 nan 4.420 nan 0.000 0.274 215 P C 0.369 177.727 177.300 0.097 0.000 1.256 215 P CA -0.198 62.947 63.100 0.074 0.000 0.795 215 P CB 0.442 32.177 31.700 0.058 0.000 1.038 216 F N 1.831 121.784 119.950 0.004 0.000 2.091 216 F HA -0.292 4.234 4.527 -0.001 0.000 0.299 216 F C 2.254 178.056 175.800 0.003 0.000 1.103 216 F CA 1.542 59.545 58.000 0.004 0.000 1.228 216 F CB -0.103 38.899 39.000 0.004 0.000 0.984 216 F HN 0.080 nan 8.300 nan 0.000 0.477 217 R N 0.701 121.087 120.500 -0.191 0.000 2.112 217 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 217 R C 1.954 178.109 176.300 -0.242 0.000 1.137 217 R CA 1.771 57.713 56.100 -0.263 0.000 0.944 217 R CB -1.450 28.808 30.300 -0.069 0.000 0.857 217 R HN 0.389 nan 8.270 nan 0.000 0.435 218 E N 0.613 120.732 120.200 -0.135 0.000 2.072 218 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 218 E C 2.138 178.671 176.600 -0.113 0.000 0.982 218 E CA 0.407 56.748 56.400 -0.099 0.000 0.803 218 E CB -0.322 29.349 29.700 -0.049 0.000 0.755 218 E HN 0.070 nan 8.360 nan 0.000 0.453 219 L N 1.712 122.867 121.223 -0.114 0.000 2.012 219 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 219 L C 2.369 179.153 176.870 -0.144 0.000 1.073 219 L CA 1.880 56.668 54.840 -0.087 0.000 0.748 219 L CB -0.579 41.463 42.059 -0.028 0.000 0.891 219 L HN 0.186 nan 8.230 nan 0.000 0.431 220 E N -1.742 118.271 120.200 -0.312 0.000 2.072 220 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 220 E C 2.280 178.759 176.600 -0.201 0.000 0.985 220 E CA 1.215 57.419 56.400 -0.327 0.000 0.801 220 E CB -0.133 29.163 29.700 -0.672 0.000 0.750 220 E HN 0.401 nan 8.360 nan 0.000 0.452 221 S N -0.023 115.561 115.700 -0.194 0.000 2.419 221 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 221 S C 1.765 176.317 174.600 -0.079 0.000 1.016 221 S CA 1.509 59.637 58.200 -0.121 0.000 0.974 221 S CB -0.234 62.902 63.200 -0.106 0.000 0.786 221 S HN 0.352 nan 8.310 nan 0.000 0.492 222 E N 1.532 121.687 120.200 -0.074 0.000 2.008 222 E HA -0.022 4.327 4.350 -0.000 0.000 0.191 222 E C 1.954 178.534 176.600 -0.033 0.000 0.986 222 E CA 1.519 57.893 56.400 -0.044 0.000 0.807 222 E CB -0.766 28.913 29.700 -0.035 0.000 0.766 222 E HN 0.553 nan 8.360 nan 0.000 0.450 223 L N 0.435 121.638 121.223 -0.033 0.000 2.081 223 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 223 L C 2.682 179.540 176.870 -0.020 0.000 1.080 223 L CA 0.994 55.824 54.840 -0.016 0.000 0.754 223 L CB -0.560 41.494 42.059 -0.008 0.000 0.893 223 L HN 0.238 nan 8.230 nan 0.000 0.433 224 L N -0.308 120.892 121.223 -0.039 0.000 2.042 224 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 224 L C 2.882 179.735 176.870 -0.030 0.000 1.076 224 L CA 1.761 56.577 54.840 -0.039 0.000 0.749 224 L CB -0.519 41.507 42.059 -0.055 0.000 0.893 224 L HN 0.445 nan 8.230 nan 0.000 0.432 225 S N -0.710 114.974 115.700 -0.028 0.000 2.436 225 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 225 S C 2.016 176.611 174.600 -0.009 0.000 1.014 225 S CA 0.224 58.412 58.200 -0.019 0.000 0.950 225 S CB -0.194 62.995 63.200 -0.019 0.000 0.784 225 S HN 0.338 nan 8.310 nan 0.000 0.504 226 R N 1.080 121.578 120.500 -0.005 0.000 2.070 226 R HA 0.092 4.432 4.340 -0.000 0.000 0.233 226 R C 2.726 179.032 176.300 0.011 0.000 1.137 226 R CA 1.363 57.467 56.100 0.007 0.000 0.945 226 R CB -0.302 30.005 30.300 0.013 0.000 0.845 226 R HN 0.317 nan 8.270 nan 0.000 0.430 227 R N 1.352 121.857 120.500 0.007 0.000 2.091 227 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 227 R C 2.059 178.357 176.300 -0.003 0.000 1.136 227 R CA 1.475 57.580 56.100 0.008 0.000 0.959 227 R CB -0.454 29.847 30.300 0.001 0.000 0.856 227 R HN 0.321 nan 8.270 nan 0.000 0.437 228 K N 0.456 120.848 120.400 -0.014 0.000 2.097 228 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 228 K C 2.127 178.724 176.600 -0.006 0.000 1.049 228 K CA 0.788 57.063 56.287 -0.021 0.000 0.933 228 K CB -0.033 32.452 32.500 -0.025 0.000 0.717 228 K HN -0.027 nan 8.250 nan 0.000 0.442 229 K N 1.240 121.642 120.400 0.004 0.000 2.097 229 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 229 K C 1.428 178.043 176.600 0.024 0.000 1.050 229 K CA 1.423 57.718 56.287 0.014 0.000 0.938 229 K CB -0.082 32.427 32.500 0.014 0.000 0.718 229 K HN 0.090 nan 8.250 nan 0.000 0.442 230 D N 0.774 121.190 120.400 0.027 0.000 2.097 230 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 230 D C 1.895 178.218 176.300 0.039 0.000 0.989 230 D CA 0.763 54.787 54.000 0.040 0.000 0.827 230 D CB -0.120 40.708 40.800 0.047 0.000 0.966 230 D HN 0.012 nan 8.370 nan 0.000 0.456 231 L N 0.679 121.911 121.223 0.015 0.000 2.083 231 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 231 L C 2.305 179.187 176.870 0.020 0.000 1.083 231 L CA 1.499 56.329 54.840 -0.016 0.000 0.752 231 L CB -0.659 41.354 42.059 -0.078 0.000 0.899 231 L HN 0.050 nan 8.230 nan 0.000 0.433 232 Q N -1.557 118.265 119.800 0.037 0.000 2.167 232 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 232 Q C 2.213 178.265 176.000 0.086 0.000 0.970 232 Q CA 1.238 57.090 55.803 0.082 0.000 0.855 232 Q CB -0.058 28.712 28.738 0.053 0.000 0.911 232 Q HN 0.550 nan 8.270 nan 0.000 0.438 233 Q N 0.128 119.966 119.800 0.063 0.000 2.049 233 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 233 Q C 1.970 178.014 176.000 0.073 0.000 0.971 233 Q CA 0.830 56.667 55.803 0.057 0.000 0.833 233 Q CB 0.163 28.933 28.738 0.053 0.000 0.896 233 Q HN 0.330 nan 8.270 nan 0.000 0.434 234 I N 0.457 121.081 120.570 0.090 0.000 2.118 234 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 234 I C 2.344 178.544 176.117 0.139 0.000 1.070 234 I CA 1.541 62.909 61.300 0.114 0.000 1.327 234 I CB -1.423 36.652 38.000 0.124 0.000 1.034 234 I HN 0.365 nan 8.210 nan 0.000 0.405 235 Y N 1.766 122.046 120.300 -0.034 0.000 2.256 235 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 235 Y C 2.514 178.401 175.900 -0.022 0.000 1.155 235 Y CA 1.246 59.316 58.100 -0.049 0.000 1.203 235 Y CB -0.444 37.970 38.460 -0.078 0.000 0.980 235 Y HN 0.150 nan 8.280 nan 0.000 0.530 236 A N -0.602 122.199 122.820 -0.031 0.000 1.874 236 A HA -0.045 4.274 4.320 -0.000 0.000 0.214 236 A C 1.984 179.522 177.584 -0.076 0.000 1.189 236 A CA 1.549 53.519 52.037 -0.112 0.000 0.615 236 A CB -0.305 18.669 19.000 -0.042 0.000 0.830 236 A HN 0.526 nan 8.150 nan 0.000 0.443 237 E N -0.407 119.785 120.200 -0.013 0.000 2.068 237 E HA -0.046 4.304 4.350 -0.000 0.000 0.201 237 E C 2.126 178.740 176.600 0.022 0.000 0.947 237 E CA 0.468 56.870 56.400 0.004 0.000 0.909 237 E CB -0.261 29.453 29.700 0.024 0.000 1.015 237 E HN 0.609 nan 8.360 nan 0.000 0.484 238 E N 1.252 121.487 120.200 0.057 0.000 2.016 238 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 238 E C 0.630 177.285 176.600 0.092 0.000 0.985 238 E CA 0.816 57.264 56.400 0.079 0.000 0.802 238 E CB -0.220 29.546 29.700 0.110 0.000 0.762 238 E HN 0.157 nan 8.360 nan 0.000 0.448 239 R N 0.839 121.414 120.500 0.126 0.000 3.936 239 R HA -0.127 4.212 4.340 -0.000 0.000 0.366 239 R C -0.565 175.843 176.300 0.180 0.000 1.158 239 R CA 1.044 57.238 56.100 0.157 0.000 0.969 239 R CB -1.685 28.686 30.300 0.119 0.000 1.504 239 R HN 0.392 nan 8.270 nan 0.000 0.538 240 E N 0.895 121.203 120.200 0.179 0.000 2.204 240 E HA 0.216 4.566 4.350 -0.000 0.000 0.276 240 E C -0.272 176.431 176.600 0.171 0.000 0.974 240 E CA -0.759 55.743 56.400 0.170 0.000 0.815 240 E CB 1.121 30.910 29.700 0.148 0.000 1.119 240 E HN 0.079 nan 8.360 nan 0.000 0.393 241 N N 2.318 121.092 118.700 0.123 0.000 2.530 241 N HA 0.032 4.772 4.740 -0.000 0.000 0.277 241 N C 0.514 176.083 175.510 0.099 0.000 1.168 241 N CA 0.191 53.216 53.050 -0.041 0.000 0.979 241 N CB 0.626 39.081 38.487 -0.053 0.000 1.141 241 N HN 0.601 nan 8.380 nan 0.000 0.459 242 Y N 1.163 121.394 120.300 -0.115 0.000 2.145 242 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 242 Y C 2.086 178.000 175.900 0.023 0.000 1.145 242 Y CA 0.459 58.549 58.100 -0.018 0.000 1.148 242 Y CB 0.139 38.593 38.460 -0.009 0.000 0.981 242 Y HN 0.463 nan 8.280 nan 0.000 0.507 243 L N 0.123 121.454 121.223 0.180 0.000 2.017 243 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 243 L C 2.547 179.478 176.870 0.102 0.000 1.073 243 L CA 2.121 57.034 54.840 0.122 0.000 0.745 243 L CB -1.258 40.848 42.059 0.078 0.000 0.894 243 L HN 0.180 nan 8.230 nan 0.000 0.432 244 G N -1.305 107.548 108.800 0.090 0.000 2.433 244 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 244 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 244 G C 1.739 176.698 174.900 0.099 0.000 1.186 244 G CA 0.875 46.027 45.100 0.086 0.000 0.779 244 G HN 0.369 nan 8.290 nan 0.000 0.543 245 K N -0.382 120.088 120.400 0.116 0.000 2.032 245 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 245 K C 2.465 179.119 176.600 0.089 0.000 1.048 245 K CA 1.293 57.646 56.287 0.110 0.000 0.927 245 K CB -0.299 32.283 32.500 0.137 0.000 0.712 245 K HN 0.236 nan 8.250 nan 0.000 0.441 246 L N 2.055 123.329 121.223 0.084 0.000 2.012 246 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 246 L C 2.292 179.218 176.870 0.093 0.000 1.073 246 L CA 2.072 56.947 54.840 0.059 0.000 0.748 246 L CB -0.688 41.404 42.059 0.053 0.000 0.891 246 L HN 0.322 nan 8.230 nan 0.000 0.431 247 E N -0.714 119.549 120.200 0.105 0.000 2.097 247 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 247 E C 2.296 178.981 176.600 0.141 0.000 1.000 247 E CA 1.503 57.977 56.400 0.124 0.000 0.804 247 E CB -0.097 29.665 29.700 0.102 0.000 0.740 247 E HN 0.505 nan 8.360 nan 0.000 0.454 248 R N 0.030 120.601 120.500 0.119 0.000 2.092 248 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 248 R C 2.339 178.717 176.300 0.130 0.000 1.119 248 R CA 1.526 57.698 56.100 0.120 0.000 0.970 248 R CB -0.105 30.254 30.300 0.097 0.000 0.864 248 R HN 0.313 nan 8.270 nan 0.000 0.440 249 E N 0.404 120.676 120.200 0.119 0.000 2.046 249 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 249 E C 2.001 178.709 176.600 0.181 0.000 0.982 249 E CA 0.686 57.165 56.400 0.131 0.000 0.800 249 E CB 0.060 29.804 29.700 0.073 0.000 0.756 249 E HN 0.144 nan 8.360 nan 0.000 0.449 250 I N 1.434 122.114 120.570 0.183 0.000 2.163 250 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 250 I C 2.320 178.588 176.117 0.252 0.000 1.085 250 I CA 1.545 62.997 61.300 0.254 0.000 1.347 250 I CB -1.558 36.600 38.000 0.264 0.000 1.044 250 I HN 0.129 nan 8.210 nan 0.000 0.408 251 T N 0.338 115.040 114.554 0.247 0.000 2.684 251 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 251 T C 2.085 176.885 174.700 0.166 0.000 1.036 251 T CA 1.780 64.052 62.100 0.287 0.000 1.148 251 T CB -0.244 68.820 68.868 0.327 0.000 0.863 251 T HN 0.179 nan 8.240 nan 0.000 0.436 252 R N 0.168 120.749 120.500 0.135 0.000 2.081 252 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 252 R C 2.007 178.291 176.300 -0.026 0.000 1.131 252 R CA 1.261 57.404 56.100 0.071 0.000 0.960 252 R CB -0.783 29.568 30.300 0.084 0.000 0.856 252 R HN 0.387 nan 8.270 nan 0.000 0.436 253 F N 0.047 119.871 119.950 -0.209 0.000 2.011 253 F HA -0.254 4.274 4.527 0.000 0.000 0.296 253 F C 1.657 177.084 175.800 -0.622 0.000 1.144 253 F CA 2.049 59.757 58.000 -0.486 0.000 1.185 253 F CB -0.630 38.012 39.000 -0.596 0.000 0.961 253 F HN 0.007 nan 8.300 nan 0.000 0.485 254 F N -0.344 119.334 119.950 -0.452 0.000 2.171 254 F HA -0.174 4.352 4.527 -0.000 0.000 0.300 254 F C 2.371 177.960 175.800 -0.351 0.000 1.090 254 F CA 1.335 58.880 58.000 -0.757 0.000 1.293 254 F CB -1.214 36.813 39.000 -1.621 0.000 1.013 254 F HN -0.164 nan 8.300 nan 0.000 0.486 255 V N -0.062 119.821 119.914 -0.051 0.000 2.358 255 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 255 V C 1.874 177.971 176.094 0.005 0.000 1.047 255 V CA 2.004 64.375 62.300 0.119 0.000 1.035 255 V CB -0.503 31.422 31.823 0.169 0.000 0.658 255 V HN 0.219 nan 8.190 nan 0.000 0.452 256 D N 0.379 120.712 120.400 -0.112 0.000 2.265 256 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 256 D C 1.677 177.867 176.300 -0.184 0.000 0.977 256 D CA 0.999 54.904 54.000 -0.158 0.000 0.871 256 D CB -0.135 40.521 40.800 -0.240 0.000 0.925 256 D HN 0.585 nan 8.370 nan 0.000 0.485 257 R N -1.157 119.219 120.500 -0.207 0.000 2.989 257 R HA 0.444 4.784 4.340 -0.000 0.000 0.340 257 R C 0.786 177.105 176.300 0.033 0.000 1.205 257 R CA 0.158 56.170 56.100 -0.146 0.000 1.235 257 R CB -0.145 29.965 30.300 -0.318 0.000 1.394 257 R HN -0.056 nan 8.270 nan 0.000 0.598 258 G N 0.581 109.400 108.800 0.032 0.000 2.205 258 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 258 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 258 G C -0.295 174.616 174.900 0.017 0.000 0.980 258 G CA 0.066 45.160 45.100 -0.010 0.000 0.632 258 G HN 0.375 nan 8.290 nan 0.000 0.533 259 F N 0.249 120.247 119.950 0.079 0.000 2.404 259 F HA 0.662 5.190 4.527 0.000 0.000 0.345 259 F C 0.623 176.611 175.800 0.313 0.000 1.110 259 F CA -1.263 56.865 58.000 0.214 0.000 1.130 259 F CB 1.341 40.516 39.000 0.291 0.000 1.129 259 F HN 0.077 nan 8.300 nan 0.000 0.500 260 L N 3.545 124.987 121.223 0.365 0.000 2.367 260 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 260 L C 0.302 177.200 176.870 0.048 0.000 1.129 260 L CA -0.025 54.924 54.840 0.182 0.000 0.839 260 L CB 0.455 42.542 42.059 0.047 0.000 1.133 260 L HN 0.649 nan 8.230 nan 0.000 0.453 261 E N 5.513 125.663 120.200 -0.084 0.000 2.217 261 E HA 0.189 4.539 4.350 -0.000 0.000 0.279 261 E C -0.998 175.300 176.600 -0.503 0.000 1.068 261 E CA -0.554 55.503 56.400 -0.572 0.000 0.882 261 E CB 0.492 30.038 29.700 -0.256 0.000 1.039 261 E HN 0.472 nan 8.360 nan 0.000 0.418 262 I N 4.628 124.798 120.570 -0.667 0.000 2.460 262 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 262 I C 0.007 175.891 176.117 -0.388 0.000 0.989 262 I CA -0.771 60.202 61.300 -0.545 0.000 1.173 262 I CB 1.457 39.075 38.000 -0.638 0.000 1.338 262 I HN 0.458 nan 8.210 nan 0.000 0.456 263 K N 4.491 124.735 120.400 -0.261 0.000 2.646 263 K HA 0.279 4.599 4.320 -0.000 0.000 0.210 263 K C -0.307 176.258 176.600 -0.059 0.000 1.020 263 K CA -0.252 55.950 56.287 -0.142 0.000 1.040 263 K CB 1.591 34.032 32.500 -0.097 0.000 1.253 263 K HN 0.756 nan 8.250 nan 0.000 0.532 264 S N 1.018 116.699 115.700 -0.031 0.000 2.730 264 S HA 0.647 5.117 4.470 -0.000 0.000 0.284 264 S C -2.466 172.163 174.600 0.048 0.000 1.153 264 S CA -1.363 56.884 58.200 0.078 0.000 0.995 264 S CB 0.977 64.270 63.200 0.154 0.000 1.058 264 S HN 0.101 nan 8.310 nan 0.000 0.552 265 P HA 0.197 nan 4.420 nan 0.000 0.264 265 P C 0.127 177.445 177.300 0.031 0.000 1.183 265 P CA 0.012 63.131 63.100 0.032 0.000 0.763 265 P CB 0.223 31.943 31.700 0.033 0.000 0.807 266 I N 1.512 122.089 120.570 0.011 0.000 2.703 266 I HA -0.025 4.144 4.170 -0.000 0.000 0.259 266 I C 0.873 177.010 176.117 0.033 0.000 1.151 266 I CA 0.456 61.778 61.300 0.037 0.000 1.470 266 I CB 0.007 38.034 38.000 0.045 0.000 1.112 266 I HN 0.240 nan 8.210 nan 0.000 0.437 267 L N 4.065 125.272 121.223 -0.027 0.000 2.268 267 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 267 L C -0.167 176.710 176.870 0.011 0.000 1.064 267 L CA -0.335 54.473 54.840 -0.053 0.000 0.824 267 L CB -0.058 41.886 42.059 -0.192 0.000 1.202 267 L HN 0.058 nan 8.230 nan 0.000 0.433 268 I N 2.630 123.273 120.570 0.121 0.000 3.023 268 I HA 0.723 4.893 4.170 -0.000 0.000 0.312 268 I C -2.508 173.730 176.117 0.200 0.000 1.056 268 I CA -2.853 58.515 61.300 0.112 0.000 1.033 268 I CB 1.901 39.912 38.000 0.018 0.000 1.233 268 I HN 0.340 nan 8.210 nan 0.000 0.462 269 P HA 0.221 nan 4.420 nan 0.000 0.271 269 P C 0.637 177.850 177.300 -0.145 0.000 1.216 269 P CA -0.197 62.669 63.100 -0.390 0.000 0.771 269 P CB 0.918 32.282 31.700 -0.559 0.000 0.864 270 L N 2.134 123.286 121.223 -0.117 0.000 2.079 270 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 270 L C 1.793 178.701 176.870 0.063 0.000 1.081 270 L CA 1.754 56.597 54.840 0.005 0.000 0.752 270 L CB -0.421 41.626 42.059 -0.019 0.000 0.896 270 L HN 0.419 nan 8.230 nan 0.000 0.433 271 E N -0.914 119.305 120.200 0.032 0.000 2.171 271 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 271 E C 1.833 178.571 176.600 0.230 0.000 0.997 271 E CA 1.265 57.717 56.400 0.086 0.000 0.810 271 E CB -0.270 29.459 29.700 0.049 0.000 0.738 271 E HN 0.427 nan 8.360 nan 0.000 0.467 272 Y N -0.130 120.227 120.300 0.094 0.000 2.242 272 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 272 Y C 1.980 178.068 175.900 0.314 0.000 1.137 272 Y CA 0.332 58.599 58.100 0.279 0.000 1.181 272 Y CB -0.203 38.453 38.460 0.327 0.000 0.989 272 Y HN 0.081 nan 8.280 nan 0.000 0.527 273 I N 0.072 120.859 120.570 0.362 0.000 2.252 273 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 273 I C 2.009 178.250 176.117 0.207 0.000 1.102 273 I CA 1.261 62.717 61.300 0.259 0.000 1.385 273 I CB -1.214 36.894 38.000 0.180 0.000 1.064 273 I HN 0.304 nan 8.210 nan 0.000 0.414 274 E N 0.768 121.061 120.200 0.155 0.000 2.031 274 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 274 E C 2.092 178.753 176.600 0.102 0.000 0.994 274 E CA 0.890 57.349 56.400 0.097 0.000 0.800 274 E CB -0.232 29.497 29.700 0.049 0.000 0.752 274 E HN 0.422 nan 8.360 nan 0.000 0.447 275 R N 0.070 120.619 120.500 0.083 0.000 2.397 275 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 275 R C 1.527 177.990 176.300 0.272 0.000 1.102 275 R CA 0.545 56.638 56.100 -0.012 0.000 1.040 275 R CB -0.029 30.024 30.300 -0.411 0.000 0.844 275 R HN 0.214 nan 8.270 nan 0.000 0.478 276 M N -1.272 118.548 119.600 0.366 0.000 2.465 276 M HA 0.146 4.626 4.480 -0.000 0.000 0.249 276 M C 0.977 177.417 176.300 0.233 0.000 1.130 276 M CA 0.541 56.076 55.300 0.392 0.000 1.067 276 M CB 0.642 33.428 32.600 0.311 0.000 1.394 276 M HN 0.368 nan 8.290 nan 0.000 0.483 277 G N 1.111 110.009 108.800 0.163 0.000 2.141 277 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.164 277 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.164 277 G C -0.060 174.891 174.900 0.084 0.000 1.009 277 G CA -0.530 44.634 45.100 0.108 0.000 0.677 277 G HN 0.287 nan 8.290 nan 0.000 0.508 278 I N 3.141 123.765 120.570 0.090 0.000 2.859 278 I HA 0.213 4.383 4.170 -0.000 0.000 0.296 278 I C 0.273 176.423 176.117 0.056 0.000 1.300 278 I CA -1.272 60.069 61.300 0.070 0.000 1.020 278 I CB -0.189 37.859 38.000 0.080 0.000 1.823 278 I HN 0.360 nan 8.210 nan 0.000 0.599 279 D N 1.304 121.729 120.400 0.042 0.000 2.423 279 D HA -0.126 4.514 4.640 -0.000 0.000 0.238 279 D C 0.939 177.253 176.300 0.024 0.000 1.142 279 D CA -0.057 53.960 54.000 0.029 0.000 0.884 279 D CB 1.095 41.907 40.800 0.020 0.000 1.199 279 D HN 0.217 nan 8.370 nan 0.000 0.438 280 N N 0.704 119.415 118.700 0.018 0.000 2.396 280 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 280 N C 1.024 176.540 175.510 0.010 0.000 1.015 280 N CA 1.446 54.504 53.050 0.014 0.000 0.893 280 N CB -0.024 38.468 38.487 0.009 0.000 0.956 280 N HN 0.444 nan 8.380 nan 0.000 0.445 281 D N -0.872 119.535 120.400 0.010 0.000 2.091 281 D HA -0.041 4.598 4.640 -0.000 0.000 0.199 281 D C 0.061 176.366 176.300 0.008 0.000 0.980 281 D CA 0.709 54.714 54.000 0.008 0.000 0.831 281 D CB -0.644 40.161 40.800 0.008 0.000 0.987 281 D HN 0.157 nan 8.370 nan 0.000 0.460 282 T N 1.801 116.362 114.554 0.012 0.000 2.779 282 T HA -0.100 4.250 4.350 -0.000 0.000 0.348 282 T C 1.362 176.065 174.700 0.005 0.000 1.090 282 T CA 0.583 62.690 62.100 0.011 0.000 1.111 282 T CB 0.503 69.382 68.868 0.019 0.000 1.026 282 T HN 0.307 nan 8.240 nan 0.000 0.547 283 E N 1.540 121.741 120.200 0.001 0.000 2.112 283 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 283 E C 2.028 178.621 176.600 -0.012 0.000 0.979 283 E CA 0.984 57.380 56.400 -0.007 0.000 0.814 283 E CB -0.496 29.198 29.700 -0.010 0.000 0.762 283 E HN 0.752 nan 8.360 nan 0.000 0.460 284 L N 1.552 122.771 121.223 -0.007 0.000 2.349 284 L HA -0.112 4.228 4.340 -0.000 0.000 0.220 284 L C 2.513 179.381 176.870 -0.004 0.000 1.130 284 L CA 1.056 55.891 54.840 -0.008 0.000 0.791 284 L CB -0.525 41.538 42.059 0.006 0.000 0.918 284 L HN 0.048 nan 8.230 nan 0.000 0.444 285 S N -0.194 115.508 115.700 0.003 0.000 2.400 285 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 285 S C 2.019 176.611 174.600 -0.012 0.000 1.025 285 S CA 1.342 59.546 58.200 0.007 0.000 0.993 285 S CB -0.126 63.081 63.200 0.011 0.000 0.808 285 S HN 0.408 nan 8.310 nan 0.000 0.478 286 K N 0.991 121.374 120.400 -0.029 0.000 2.228 286 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 286 K C 1.812 178.351 176.600 -0.102 0.000 1.051 286 K CA 0.613 56.870 56.287 -0.051 0.000 0.960 286 K CB -0.025 32.449 32.500 -0.043 0.000 0.743 286 K HN 0.388 nan 8.250 nan 0.000 0.458 287 Q N 0.239 119.980 119.800 -0.099 0.000 2.437 287 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 287 Q C -0.144 175.728 176.000 -0.214 0.000 0.972 287 Q CA 0.292 56.002 55.803 -0.157 0.000 0.903 287 Q CB 0.037 28.722 28.738 -0.088 0.000 0.967 287 Q HN 0.170 nan 8.270 nan 0.000 0.486 288 I N 0.712 121.214 120.570 -0.113 0.000 2.441 288 I HA 0.013 4.183 4.170 -0.000 0.000 0.287 288 I C -0.310 175.765 176.117 -0.071 0.000 1.049 288 I CA -0.141 61.141 61.300 -0.030 0.000 1.381 288 I CB 0.374 38.407 38.000 0.055 0.000 1.409 288 I HN -0.084 nan 8.210 nan 0.000 0.523 289 F N 6.288 126.293 119.950 0.092 0.000 2.404 289 F HA 0.366 4.892 4.527 -0.000 0.000 0.359 289 F C 1.006 176.826 175.800 0.033 0.000 1.134 289 F CA -0.254 57.777 58.000 0.053 0.000 1.160 289 F CB 0.049 39.067 39.000 0.029 0.000 1.186 289 F HN 0.310 nan 8.300 nan 0.000 0.526 290 R N 1.776 122.386 120.500 0.183 0.000 2.528 290 R HA 0.720 5.060 4.340 -0.000 0.000 0.271 290 R C -1.122 175.245 176.300 0.112 0.000 1.056 290 R CA -0.792 55.384 56.100 0.127 0.000 1.117 290 R CB 1.520 31.870 30.300 0.083 0.000 1.085 290 R HN 0.320 nan 8.270 nan 0.000 0.530 291 V N 3.232 123.210 119.914 0.107 0.000 2.567 291 V HA 0.170 4.290 4.120 -0.000 0.000 0.298 291 V C -0.994 175.173 176.094 0.122 0.000 1.047 291 V CA -0.840 61.514 62.300 0.090 0.000 0.880 291 V CB 1.504 33.366 31.823 0.064 0.000 1.009 291 V HN 0.894 nan 8.190 nan 0.000 0.429 292 D N 2.412 122.865 120.400 0.088 0.000 9.601 292 D HA -0.205 4.435 4.640 -0.000 0.000 0.351 292 D C 0.602 176.939 176.300 0.061 0.000 2.917 292 D CA 0.818 54.870 54.000 0.086 0.000 2.218 292 D CB 0.080 40.968 40.800 0.146 0.000 1.166 292 D HN 0.722 nan 8.370 nan 0.000 1.105 293 K N 0.971 121.392 120.400 0.035 0.000 2.504 293 K HA 0.073 4.393 4.320 -0.000 0.000 0.199 293 K C 0.875 177.453 176.600 -0.037 0.000 1.028 293 K CA 0.472 56.762 56.287 0.004 0.000 1.164 293 K CB -0.012 32.488 32.500 -0.000 0.000 0.877 293 K HN 0.393 nan 8.250 nan 0.000 0.508 294 N N -1.166 117.501 118.700 -0.056 0.000 2.631 294 N HA 0.004 4.744 4.740 -0.000 0.000 0.255 294 N C 0.350 175.664 175.510 -0.327 0.000 1.037 294 N CA -0.022 52.887 53.050 -0.234 0.000 0.919 294 N CB 0.031 38.303 38.487 -0.358 0.000 1.708 294 N HN -0.099 nan 8.380 nan 0.000 0.530 295 F N 1.806 121.743 119.950 -0.022 0.000 2.321 295 F HA 0.601 5.128 4.527 -0.000 0.000 0.318 295 F C 1.220 177.017 175.800 -0.005 0.000 1.129 295 F CA -0.523 57.459 58.000 -0.030 0.000 1.074 295 F CB 0.963 39.936 39.000 -0.045 0.000 1.432 295 F HN 0.384 nan 8.300 nan 0.000 0.502 296 C N -0.753 118.701 119.300 0.257 0.000 3.249 296 C HA 0.650 5.110 4.460 -0.000 0.000 0.350 296 C C -1.713 173.358 174.990 0.134 0.000 1.431 296 C CA -1.371 57.746 59.018 0.164 0.000 1.209 296 C CB 0.381 28.208 27.740 0.145 0.000 1.546 296 C HN 0.598 nan 8.230 nan 0.000 0.450 297 L N 2.885 124.187 121.223 0.133 0.000 2.260 297 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 297 L C 1.161 178.174 176.870 0.238 0.000 1.057 297 L CA 0.256 55.161 54.840 0.109 0.000 0.811 297 L CB 0.686 42.718 42.059 -0.046 0.000 1.184 297 L HN 0.870 nan 8.230 nan 0.000 0.429 298 R N 5.634 126.257 120.500 0.206 0.000 2.488 298 R HA 0.016 4.356 4.340 -0.000 0.000 0.317 298 R C -1.976 174.439 176.300 0.193 0.000 0.941 298 R CA -0.597 55.612 56.100 0.181 0.000 1.076 298 R CB -0.036 30.337 30.300 0.123 0.000 0.917 298 R HN 0.419 nan 8.270 nan 0.000 0.407 299 P HA -0.041 nan 4.420 nan 0.000 0.235 299 P C 0.199 177.592 177.300 0.156 0.000 1.177 299 P CA 0.934 64.165 63.100 0.219 0.000 0.785 299 P CB 0.333 32.167 31.700 0.224 0.000 0.885 300 M N -2.986 116.666 119.600 0.087 0.000 2.721 300 M HA 0.259 4.739 4.480 -0.000 0.000 0.271 300 M C -0.991 175.301 176.300 -0.014 0.000 1.259 300 M CA -0.834 54.487 55.300 0.036 0.000 0.835 300 M CB 1.294 33.919 32.600 0.042 0.000 1.689 300 M HN -0.392 nan 8.290 nan 0.000 0.470 301 L N 1.790 122.975 121.223 -0.062 0.000 2.509 301 L HA 0.325 4.665 4.340 -0.000 0.000 0.222 301 L C 2.621 179.391 176.870 -0.167 0.000 1.123 301 L CA 1.927 56.710 54.840 -0.095 0.000 0.856 301 L CB -1.495 40.498 42.059 -0.110 0.000 0.985 301 L HN 0.975 nan 8.230 nan 0.000 0.456 302 A N 1.456 124.140 122.820 -0.227 0.000 1.859 302 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 302 A C 0.030 177.292 177.584 -0.535 0.000 1.209 302 A CA 2.284 54.061 52.037 -0.433 0.000 0.639 302 A CB -2.058 16.707 19.000 -0.392 0.000 0.835 302 A HN 0.362 nan 8.150 nan 0.000 0.450 303 P HA -0.215 nan 4.420 nan 0.000 0.216 303 P C 0.812 177.883 177.300 -0.383 0.000 1.157 303 P CA 1.981 64.687 63.100 -0.656 0.000 0.880 303 P CB -0.463 31.190 31.700 -0.078 0.000 0.791 304 N N -0.756 117.905 118.700 -0.066 0.000 2.309 304 N HA -0.017 4.722 4.740 -0.000 0.000 0.182 304 N C 1.951 177.503 175.510 0.070 0.000 1.018 304 N CA 0.359 53.461 53.050 0.088 0.000 0.876 304 N CB -0.343 38.235 38.487 0.152 0.000 0.972 304 N HN 0.130 nan 8.380 nan 0.000 0.434 305 L N -0.637 120.521 121.223 -0.110 0.000 2.131 305 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 305 L C 1.721 178.513 176.870 -0.130 0.000 1.087 305 L CA 0.816 55.585 54.840 -0.119 0.000 0.767 305 L CB -0.459 41.437 42.059 -0.271 0.000 0.917 305 L HN 0.293 nan 8.230 nan 0.000 0.441 306 Y N 0.862 120.945 120.300 -0.362 0.000 2.070 306 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 306 Y C 2.696 178.509 175.900 -0.145 0.000 1.148 306 Y CA 1.184 59.047 58.100 -0.395 0.000 1.125 306 Y CB -0.072 37.896 38.460 -0.821 0.000 0.975 306 Y HN 0.291 nan 8.280 nan 0.000 0.492 307 N N -0.498 118.257 118.700 0.092 0.000 2.137 307 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 307 N C 1.518 177.011 175.510 -0.027 0.000 1.017 307 N CA 1.637 54.730 53.050 0.071 0.000 0.859 307 N CB -0.776 37.741 38.487 0.050 0.000 1.002 307 N HN 0.436 nan 8.380 nan 0.000 0.428 308 Y N 1.095 121.400 120.300 0.008 0.000 2.263 308 Y HA 0.035 4.585 4.550 -0.000 0.000 0.292 308 Y C 2.344 178.241 175.900 -0.006 0.000 1.130 308 Y CA 0.626 58.723 58.100 -0.004 0.000 1.179 308 Y CB -0.146 38.294 38.460 -0.033 0.000 0.998 308 Y HN -0.015 nan 8.280 nan 0.000 0.532 309 L N -0.555 120.745 121.223 0.128 0.000 2.017 309 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 309 L C 2.644 179.550 176.870 0.061 0.000 1.073 309 L CA 1.496 56.378 54.840 0.069 0.000 0.745 309 L CB -0.490 41.573 42.059 0.007 0.000 0.894 309 L HN 0.145 nan 8.230 nan 0.000 0.432 310 R N 0.600 121.134 120.500 0.055 0.000 2.088 310 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 310 R C 2.386 178.698 176.300 0.018 0.000 1.136 310 R CA 1.747 57.869 56.100 0.037 0.000 0.926 310 R CB -0.096 30.225 30.300 0.035 0.000 0.837 310 R HN 0.241 nan 8.270 nan 0.000 0.429 311 K N 0.303 120.698 120.400 -0.009 0.000 2.074 311 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 311 K C 2.149 178.755 176.600 0.011 0.000 1.048 311 K CA 1.554 57.824 56.287 -0.029 0.000 0.926 311 K CB -0.213 32.217 32.500 -0.117 0.000 0.713 311 K HN 0.288 nan 8.250 nan 0.000 0.444 312 L N 0.729 121.983 121.223 0.052 0.000 2.291 312 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 312 L C 2.003 178.904 176.870 0.052 0.000 1.120 312 L CA 0.654 55.540 54.840 0.076 0.000 0.799 312 L CB -0.296 41.839 42.059 0.128 0.000 0.925 312 L HN 0.173 nan 8.230 nan 0.000 0.446 313 D N 0.661 121.088 120.400 0.045 0.000 2.263 313 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 313 D C 1.951 178.268 176.300 0.029 0.000 0.971 313 D CA 1.051 55.074 54.000 0.038 0.000 0.867 313 D CB 0.182 41.006 40.800 0.040 0.000 0.929 313 D HN 0.149 nan 8.370 nan 0.000 0.492 314 R N -0.858 119.657 120.500 0.025 0.000 2.320 314 R HA 0.358 4.698 4.340 -0.000 0.000 0.211 314 R C 0.838 177.150 176.300 0.020 0.000 0.931 314 R CA 0.597 56.708 56.100 0.019 0.000 1.071 314 R CB 0.567 30.874 30.300 0.013 0.000 1.025 314 R HN 0.137 nan 8.270 nan 0.000 0.495 315 A N -0.287 122.548 122.820 0.025 0.000 2.377 315 A HA 0.268 4.588 4.320 -0.000 0.000 0.174 315 A C 0.142 177.741 177.584 0.024 0.000 1.663 315 A CA -0.317 51.734 52.037 0.024 0.000 1.219 315 A CB 0.757 19.774 19.000 0.028 0.000 1.499 315 A HN 0.042 nan 8.150 nan 0.000 0.481 316 L N 2.363 123.603 121.223 0.027 0.000 2.325 316 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 316 L C -2.113 174.767 176.870 0.016 0.000 1.023 316 L CA -2.115 52.739 54.840 0.022 0.000 0.811 316 L CB 1.419 43.494 42.059 0.027 0.000 1.249 316 L HN 0.155 nan 8.230 nan 0.000 0.431 317 P HA 0.017 nan 4.420 nan 0.000 0.272 317 P C -1.115 176.186 177.300 0.003 0.000 1.240 317 P CA -0.340 62.764 63.100 0.006 0.000 0.791 317 P CB 0.971 32.671 31.700 0.001 0.000 0.978 318 D N 0.978 121.381 120.400 0.005 0.000 2.256 318 D HA 0.247 4.887 4.640 -0.000 0.000 0.250 318 D C -1.844 174.452 176.300 -0.007 0.000 1.093 318 D CA -1.290 52.714 54.000 0.006 0.000 0.882 318 D CB 0.829 41.639 40.800 0.016 0.000 1.185 318 D HN 0.252 nan 8.370 nan 0.000 0.437 319 P HA 0.388 nan 4.420 nan 0.000 0.281 319 P C -0.349 176.930 177.300 -0.035 0.000 1.264 319 P CA -0.586 62.506 63.100 -0.013 0.000 0.824 319 P CB 1.408 33.101 31.700 -0.013 0.000 1.092 320 I N 1.637 122.200 120.570 -0.012 0.000 2.301 320 I HA 0.176 4.345 4.170 -0.000 0.000 0.292 320 I C 0.505 176.591 176.117 -0.052 0.000 1.046 320 I CA -0.346 60.944 61.300 -0.016 0.000 1.282 320 I CB 0.407 38.421 38.000 0.023 0.000 1.409 320 I HN 0.157 nan 8.210 nan 0.000 0.484 321 K N 8.518 128.840 120.400 -0.130 0.000 2.307 321 K HA 0.683 5.003 4.320 -0.000 0.000 0.263 321 K C -0.663 175.952 176.600 0.026 0.000 0.973 321 K CA -0.469 55.651 56.287 -0.277 0.000 0.846 321 K CB 2.088 34.056 32.500 -0.887 0.000 1.100 321 K HN 0.549 nan 8.250 nan 0.000 0.438 322 I N -0.835 119.914 120.570 0.298 0.000 3.279 322 I HA 0.793 4.963 4.170 -0.000 0.000 0.315 322 I C -1.330 175.101 176.117 0.524 0.000 1.187 322 I CA -1.300 60.206 61.300 0.344 0.000 0.953 322 I CB 1.980 40.017 38.000 0.061 0.000 1.279 322 I HN 0.607 nan 8.210 nan 0.000 0.465 323 F N 0.283 120.245 119.950 0.019 0.000 2.744 323 F HA 0.759 5.286 4.527 -0.000 0.000 0.311 323 F C -1.671 174.031 175.800 -0.164 0.000 1.144 323 F CA -0.634 57.281 58.000 -0.141 0.000 0.938 323 F CB 1.156 39.916 39.000 -0.400 0.000 1.292 323 F HN 0.850 nan 8.300 nan 0.000 0.444 324 E N 2.697 122.727 120.200 -0.283 0.000 2.321 324 E HA 0.689 5.039 4.350 -0.000 0.000 0.278 324 E C -2.108 174.414 176.600 -0.130 0.000 0.902 324 E CA -0.714 55.477 56.400 -0.349 0.000 0.758 324 E CB 2.217 31.759 29.700 -0.263 0.000 1.213 324 E HN 0.777 nan 8.360 nan 0.000 0.426 325 I N 3.711 124.221 120.570 -0.101 0.000 2.406 325 I HA 0.782 4.952 4.170 -0.000 0.000 0.290 325 I C 0.250 176.343 176.117 -0.040 0.000 0.999 325 I CA -0.530 60.769 61.300 -0.002 0.000 1.124 325 I CB 1.835 39.888 38.000 0.089 0.000 1.289 325 I HN 0.703 nan 8.210 nan 0.000 0.441 326 G N 5.759 114.528 108.800 -0.050 0.000 2.356 326 G HA2 0.380 4.339 3.960 -0.000 0.000 0.294 326 G HA3 0.380 4.339 3.960 -0.000 0.000 0.294 326 G C -3.341 171.475 174.900 -0.141 0.000 1.423 326 G CA -0.904 44.152 45.100 -0.073 0.000 0.806 326 G HN 0.211 nan 8.290 nan 0.000 0.527 327 P HA 0.411 nan 4.420 nan 0.000 0.265 327 P C -0.361 176.667 177.300 -0.453 0.000 1.187 327 P CA -0.016 62.910 63.100 -0.290 0.000 0.766 327 P CB 0.720 32.370 31.700 -0.083 0.000 0.820 328 C N 2.513 121.219 119.300 -0.990 0.000 3.173 328 C HA 0.575 5.035 4.460 -0.000 0.000 0.310 328 C C -1.364 172.798 174.990 -1.379 0.000 1.306 328 C CA -0.285 58.108 59.018 -1.042 0.000 1.426 328 C CB 1.145 28.152 27.740 -1.222 0.000 1.800 328 C HN 0.494 nan 8.230 nan 0.000 0.470 329 Y N 1.056 121.312 120.300 -0.073 0.000 2.386 329 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 329 Y C 0.173 176.429 175.900 0.592 0.000 1.002 329 Y CA -0.622 57.698 58.100 0.366 0.000 1.068 329 Y CB 1.270 39.901 38.460 0.285 0.000 1.203 329 Y HN 0.430 nan 8.280 nan 0.000 0.443 330 R N 2.339 123.310 120.500 0.785 0.000 2.522 330 R HA 0.365 4.705 4.340 -0.000 0.000 0.283 330 R C -1.247 175.192 176.300 0.232 0.000 1.074 330 R CA -1.086 55.236 56.100 0.371 0.000 0.925 330 R CB 2.416 32.842 30.300 0.211 0.000 1.205 330 R HN 0.559 nan 8.270 nan 0.000 0.436 331 K N 2.257 122.558 120.400 -0.164 0.000 2.350 331 K HA 0.122 4.442 4.320 -0.000 0.000 0.279 331 K C 0.025 176.600 176.600 -0.041 0.000 1.027 331 K CA -0.048 56.126 56.287 -0.187 0.000 0.969 331 K CB 0.712 32.946 32.500 -0.442 0.000 0.954 331 K HN 0.343 nan 8.250 nan 0.000 0.474 332 E N 0.727 120.948 120.200 0.036 0.000 2.299 332 E HA 0.461 4.811 4.350 -0.000 0.000 0.260 332 E C -0.691 175.931 176.600 0.037 0.000 0.944 332 E CA -0.599 55.822 56.400 0.035 0.000 0.815 332 E CB 2.160 31.915 29.700 0.091 0.000 1.252 332 E HN 0.488 nan 8.360 nan 0.000 0.418 333 S N -0.391 115.332 115.700 0.040 0.000 2.703 333 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 333 S C -1.237 173.395 174.600 0.053 0.000 1.178 333 S CA 0.083 58.305 58.200 0.037 0.000 0.838 333 S CB 0.489 63.698 63.200 0.014 0.000 1.178 333 S HN 0.611 nan 8.310 nan 0.000 0.494 334 D N 0.206 120.630 120.400 0.040 0.000 3.775 334 D HA -0.162 4.478 4.640 -0.000 0.000 0.161 334 D C 0.569 176.900 176.300 0.052 0.000 1.031 334 D CA 1.451 55.477 54.000 0.043 0.000 1.081 334 D CB -1.734 39.093 40.800 0.045 0.000 0.557 334 D HN 1.154 nan 8.370 nan 0.000 0.607 335 G N 0.895 109.733 108.800 0.064 0.000 3.458 335 G HA2 0.308 4.268 3.960 -0.000 0.000 0.256 335 G HA3 0.308 4.268 3.960 -0.000 0.000 0.256 335 G C 0.172 175.094 174.900 0.037 0.000 0.938 335 G CA -0.323 44.802 45.100 0.041 0.000 1.890 335 G HN 0.281 nan 8.290 nan 0.000 0.639 336 K N 1.259 121.694 120.400 0.057 0.000 2.609 336 K HA -0.045 4.275 4.320 -0.000 0.000 0.216 336 K C 0.661 177.202 176.600 -0.098 0.000 0.994 336 K CA 0.124 56.446 56.287 0.059 0.000 1.191 336 K CB 0.329 32.868 32.500 0.065 0.000 1.056 336 K HN 0.206 nan 8.250 nan 0.000 0.253 337 E N 1.569 121.548 120.200 -0.368 0.000 2.335 337 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 337 E C -0.538 175.721 176.600 -0.569 0.000 1.077 337 E CA 0.081 56.239 56.400 -0.402 0.000 1.010 337 E CB 0.053 29.522 29.700 -0.385 0.000 1.141 337 E HN 0.404 nan 8.360 nan 0.000 0.452 338 H N -0.116 118.928 119.070 -0.043 0.000 2.489 338 H HA 0.315 4.871 4.556 0.000 0.000 0.343 338 H C 0.264 175.561 175.328 -0.052 0.000 1.086 338 H CA -0.659 55.337 56.048 -0.088 0.000 1.198 338 H CB 1.382 31.075 29.762 -0.116 0.000 1.490 338 H HN -0.045 nan 8.280 nan 0.000 0.504 339 L N 1.786 123.029 121.223 0.034 0.000 2.418 339 L HA 0.162 4.502 4.340 -0.000 0.000 0.265 339 L C 1.560 178.513 176.870 0.137 0.000 1.143 339 L CA -0.200 54.692 54.840 0.087 0.000 0.809 339 L CB 1.098 43.223 42.059 0.110 0.000 1.124 339 L HN 0.619 nan 8.230 nan 0.000 0.456 340 E N 0.551 120.890 120.200 0.232 0.000 2.250 340 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 340 E C 0.152 177.025 176.600 0.456 0.000 0.986 340 E CA 0.436 57.064 56.400 0.381 0.000 0.849 340 E CB 0.455 30.421 29.700 0.444 0.000 0.797 340 E HN 0.510 nan 8.360 nan 0.000 0.482 341 E N 0.953 121.329 120.200 0.292 0.000 2.149 341 E HA 0.214 4.564 4.350 -0.000 0.000 0.255 341 E C -1.185 175.492 176.600 0.127 0.000 0.888 341 E CA -0.493 55.938 56.400 0.051 0.000 0.742 341 E CB 0.442 30.210 29.700 0.114 0.000 1.164 341 E HN -0.100 nan 8.360 nan 0.000 0.422 342 F N 0.337 120.148 119.950 -0.231 0.000 2.654 342 F HA 0.672 5.199 4.527 0.001 0.000 0.334 342 F C -0.580 175.139 175.800 -0.135 0.000 1.078 342 F CA -1.373 56.559 58.000 -0.114 0.000 0.986 342 F CB 1.088 40.062 39.000 -0.043 0.000 1.362 342 F HN -0.070 nan 8.300 nan 0.000 0.498 343 T N 3.428 117.998 114.554 0.027 0.000 2.770 343 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 343 T C -0.328 174.397 174.700 0.041 0.000 0.988 343 T CA -0.515 61.547 62.100 -0.062 0.000 0.957 343 T CB 0.932 69.807 68.868 0.011 0.000 0.930 343 T HN 0.403 nan 8.240 nan 0.000 0.443 344 M N 3.215 122.787 119.600 -0.047 0.000 2.537 344 M HA 0.539 5.019 4.480 -0.000 0.000 0.324 344 M C -0.818 175.514 176.300 0.054 0.000 1.187 344 M CA -1.158 54.171 55.300 0.049 0.000 0.993 344 M CB 1.661 34.253 32.600 -0.014 0.000 1.666 344 M HN 0.506 nan 8.290 nan 0.000 0.461 345 L N 3.789 125.080 121.223 0.114 0.000 2.342 345 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 345 L C -1.648 175.252 176.870 0.049 0.000 0.997 345 L CA -0.117 54.774 54.840 0.084 0.000 0.838 345 L CB 0.829 42.953 42.059 0.109 0.000 1.224 345 L HN 0.620 nan 8.230 nan 0.000 0.416 346 N N 5.368 124.046 118.700 -0.035 0.000 2.442 346 N HA 0.631 5.371 4.740 -0.000 0.000 0.274 346 N C -1.362 174.071 175.510 -0.128 0.000 1.002 346 N CA -0.286 52.693 53.050 -0.118 0.000 0.910 346 N CB 1.234 39.638 38.487 -0.138 0.000 1.244 346 N HN 0.567 nan 8.380 nan 0.000 0.492 347 F N 0.609 120.407 119.950 -0.255 0.000 2.522 347 F HA 0.890 5.416 4.527 -0.001 0.000 0.324 347 F C -0.271 175.526 175.800 -0.005 0.000 1.077 347 F CA -1.224 56.599 58.000 -0.295 0.000 0.944 347 F CB 0.834 39.230 39.000 -1.006 0.000 1.175 347 F HN 0.505 nan 8.300 nan 0.000 0.468 348 C N 1.727 121.266 119.300 0.397 0.000 3.285 348 C HA 0.778 5.237 4.460 -0.000 0.000 0.325 348 C C -1.345 173.909 174.990 0.440 0.000 1.304 348 C CA -0.659 58.565 59.018 0.344 0.000 1.319 348 C CB 1.345 29.107 27.740 0.038 0.000 1.640 348 C HN 1.252 nan 8.230 nan 0.000 0.477 349 Q N 1.352 121.370 119.800 0.363 0.000 2.397 349 Q HA 0.788 5.128 4.340 -0.000 0.000 0.275 349 Q C -1.615 174.523 176.000 0.229 0.000 1.090 349 Q CA -0.605 55.324 55.803 0.209 0.000 0.809 349 Q CB 2.311 31.151 28.738 0.169 0.000 1.362 349 Q HN 0.941 nan 8.270 nan 0.000 0.431 350 M N 2.785 122.473 119.600 0.147 0.000 2.446 350 M HA 0.648 5.128 4.480 -0.000 0.000 0.294 350 M C -0.323 176.048 176.300 0.118 0.000 1.158 350 M CA 0.487 55.896 55.300 0.182 0.000 0.899 350 M CB 1.945 34.628 32.600 0.139 0.000 1.687 350 M HN 0.915 nan 8.290 nan 0.000 0.455 351 G N 1.871 110.749 108.800 0.129 0.000 2.715 351 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.221 351 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.221 351 G C -0.849 174.093 174.900 0.070 0.000 1.204 351 G CA -0.245 44.906 45.100 0.085 0.000 1.063 351 G HN 0.849 nan 8.290 nan 0.000 0.586 352 S N 0.885 116.613 115.700 0.047 0.000 2.596 352 S HA 0.425 4.895 4.470 -0.000 0.000 0.260 352 S C 1.742 176.368 174.600 0.043 0.000 1.336 352 S CA 1.418 59.641 58.200 0.038 0.000 0.993 352 S CB 0.603 63.817 63.200 0.023 0.000 0.923 352 S HN 2.657 nan 8.310 nan 0.000 0.567 353 G N -0.699 108.124 108.800 0.039 0.000 2.200 353 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.268 353 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.268 353 G C 0.312 175.251 174.900 0.066 0.000 0.986 353 G CA 0.403 45.531 45.100 0.047 0.000 0.677 353 G HN 0.805 nan 8.290 nan 0.000 0.532 354 C N 2.574 121.916 119.300 0.069 0.000 3.025 354 C HA 0.552 5.012 4.460 -0.000 0.000 0.547 354 C C 1.380 176.392 174.990 0.037 0.000 1.058 354 C CA 0.061 59.124 59.018 0.076 0.000 1.164 354 C CB -2.082 25.712 27.740 0.090 0.000 1.405 354 C HN 0.744 nan 8.230 nan 0.000 0.610 355 T N -2.071 112.512 114.554 0.048 0.000 2.888 355 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 355 T C 0.997 175.722 174.700 0.042 0.000 1.017 355 T CA -0.735 61.385 62.100 0.032 0.000 1.022 355 T CB 1.111 70.001 68.868 0.037 0.000 1.013 355 T HN 0.499 nan 8.240 nan 0.000 0.465 356 R N 0.545 121.060 120.500 0.025 0.000 2.200 356 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 356 R C 1.972 178.310 176.300 0.065 0.000 1.127 356 R CA 1.664 57.786 56.100 0.037 0.000 0.989 356 R CB -0.125 30.188 30.300 0.021 0.000 0.869 356 R HN 0.936 nan 8.270 nan 0.000 0.459 357 E N 0.095 120.331 120.200 0.060 0.000 2.072 357 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 357 E C 1.258 177.910 176.600 0.088 0.000 0.982 357 E CA 1.206 57.647 56.400 0.069 0.000 0.803 357 E CB 0.005 29.737 29.700 0.054 0.000 0.755 357 E HN 0.498 nan 8.360 nan 0.000 0.453 358 N N 0.213 118.968 118.700 0.091 0.000 2.171 358 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 358 N C 1.964 177.571 175.510 0.161 0.000 1.021 358 N CA 0.654 53.771 53.050 0.113 0.000 0.854 358 N CB -0.042 38.509 38.487 0.106 0.000 0.994 358 N HN 0.088 nan 8.380 nan 0.000 0.426 359 L N 2.024 123.352 121.223 0.174 0.000 2.012 359 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 359 L C 1.867 178.881 176.870 0.239 0.000 1.073 359 L CA 1.785 56.770 54.840 0.243 0.000 0.748 359 L CB -0.490 41.678 42.059 0.183 0.000 0.891 359 L HN 0.146 nan 8.230 nan 0.000 0.431 360 E N -1.081 119.226 120.200 0.179 0.000 2.118 360 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 360 E C 2.246 178.953 176.600 0.179 0.000 0.992 360 E CA 1.294 57.803 56.400 0.182 0.000 0.804 360 E CB -0.126 29.664 29.700 0.150 0.000 0.741 360 E HN 0.610 nan 8.360 nan 0.000 0.458 361 S N 0.352 116.143 115.700 0.152 0.000 2.355 361 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 361 S C 2.002 176.676 174.600 0.123 0.000 1.031 361 S CA 0.630 58.906 58.200 0.128 0.000 0.993 361 S CB -0.053 63.207 63.200 0.100 0.000 0.859 361 S HN 0.151 nan 8.310 nan 0.000 0.453 362 I N 1.828 122.482 120.570 0.140 0.000 2.127 362 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 362 I C 2.332 178.504 176.117 0.092 0.000 1.075 362 I CA 1.434 62.784 61.300 0.083 0.000 1.334 362 I CB -1.353 36.689 38.000 0.069 0.000 1.040 362 I HN 0.359 nan 8.210 nan 0.000 0.405 363 I N 0.731 121.425 120.570 0.206 0.000 2.194 363 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 363 I C 2.604 178.714 176.117 -0.011 0.000 1.093 363 I CA 1.762 63.199 61.300 0.229 0.000 1.355 363 I CB -0.565 37.621 38.000 0.310 0.000 1.046 363 I HN 0.267 nan 8.210 nan 0.000 0.413 364 T N 0.030 114.595 114.554 0.018 0.000 2.737 364 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 364 T C 1.388 176.089 174.700 0.001 0.000 1.038 364 T CA 1.787 63.887 62.100 0.000 0.000 1.144 364 T CB -0.351 68.653 68.868 0.227 0.000 0.866 364 T HN 0.347 nan 8.240 nan 0.000 0.434 365 D N 0.720 121.160 120.400 0.067 0.000 2.117 365 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 365 D C 1.596 177.916 176.300 0.032 0.000 0.987 365 D CA 0.631 54.695 54.000 0.106 0.000 0.829 365 D CB -0.376 40.524 40.800 0.167 0.000 0.961 365 D HN 0.265 nan 8.370 nan 0.000 0.460 366 F N 1.282 121.049 119.950 -0.305 0.000 2.043 366 F HA -0.177 4.350 4.527 0.000 0.000 0.297 366 F C 1.830 177.224 175.800 -0.677 0.000 1.121 366 F CA 1.452 58.872 58.000 -0.967 0.000 1.199 366 F CB -0.591 37.900 39.000 -0.848 0.000 0.968 366 F HN -0.063 nan 8.300 nan 0.000 0.478 367 L N -0.080 120.676 121.223 -0.778 0.000 2.141 367 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 367 L C 2.044 178.694 176.870 -0.366 0.000 1.094 367 L CA 1.616 56.011 54.840 -0.741 0.000 0.763 367 L CB -0.846 40.783 42.059 -0.716 0.000 0.908 367 L HN 0.250 nan 8.230 nan 0.000 0.437 368 N N -1.222 117.375 118.700 -0.173 0.000 2.309 368 N HA -0.213 4.527 4.740 -0.000 0.000 0.182 368 N C 1.797 177.256 175.510 -0.085 0.000 1.018 368 N CA 0.565 53.591 53.050 -0.040 0.000 0.876 368 N CB -0.076 38.442 38.487 0.052 0.000 0.972 368 N HN 0.323 nan 8.380 nan 0.000 0.434 369 H N 1.262 120.180 119.070 -0.253 0.000 2.321 369 H HA 0.032 4.588 4.556 -0.000 0.000 0.300 369 H C 1.758 176.908 175.328 -0.297 0.000 1.087 369 H CA 1.372 57.281 56.048 -0.232 0.000 1.319 369 H CB -0.168 29.422 29.762 -0.286 0.000 1.379 369 H HN 0.109 nan 8.280 nan 0.000 0.501 370 L N -0.812 120.131 121.223 -0.467 0.000 2.376 370 L HA 0.084 4.423 4.340 -0.000 0.000 0.219 370 L C 1.398 178.044 176.870 -0.374 0.000 1.133 370 L CA 0.677 55.217 54.840 -0.500 0.000 0.816 370 L CB -0.290 41.403 42.059 -0.610 0.000 0.933 370 L HN 0.692 nan 8.230 nan 0.000 0.449 371 G N 1.324 109.955 108.800 -0.282 0.000 2.204 371 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 371 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 371 G C -0.112 174.691 174.900 -0.161 0.000 1.062 371 G CA -0.239 44.746 45.100 -0.193 0.000 0.798 371 G HN 0.292 nan 8.290 nan 0.000 0.496 372 I N 0.595 121.082 120.570 -0.139 0.000 2.382 372 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 372 I C 0.072 176.288 176.117 0.165 0.000 1.002 372 I CA -0.847 60.420 61.300 -0.055 0.000 1.135 372 I CB 1.497 39.406 38.000 -0.153 0.000 1.288 372 I HN 0.131 nan 8.210 nan 0.000 0.448 373 D N 6.711 127.243 120.400 0.219 0.000 2.424 373 D HA 0.370 5.010 4.640 -0.000 0.000 0.244 373 D C -0.915 175.597 176.300 0.354 0.000 1.134 373 D CA 0.617 54.744 54.000 0.212 0.000 0.881 373 D CB 0.520 41.361 40.800 0.069 0.000 1.191 373 D HN 0.275 nan 8.370 nan 0.000 0.445 374 F N 0.699 120.680 119.950 0.052 0.000 2.711 374 F HA 0.684 5.212 4.527 0.001 0.000 0.313 374 F C -1.606 174.208 175.800 0.023 0.000 1.141 374 F CA -1.351 56.688 58.000 0.065 0.000 0.941 374 F CB 1.122 40.190 39.000 0.114 0.000 1.349 374 F HN 0.103 nan 8.300 nan 0.000 0.464 375 K N 1.745 122.099 120.400 -0.078 0.000 2.513 375 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 375 K C -1.833 174.833 176.600 0.110 0.000 0.939 375 K CA -0.425 55.771 56.287 -0.151 0.000 0.793 375 K CB 1.813 34.241 32.500 -0.120 0.000 1.241 375 K HN 0.797 nan 8.250 nan 0.000 0.431 376 I N 4.270 124.916 120.570 0.126 0.000 2.428 376 I HA 0.490 4.660 4.170 -0.000 0.000 0.296 376 I C -0.474 175.693 176.117 0.083 0.000 0.985 376 I CA -1.043 60.361 61.300 0.173 0.000 1.260 376 I CB 1.575 39.710 38.000 0.224 0.000 1.389 376 I HN 0.444 nan 8.210 nan 0.000 0.484 377 V N 2.171 122.128 119.914 0.070 0.000 2.777 377 V HA 0.952 5.072 4.120 -0.000 0.000 0.306 377 V C -0.468 175.645 176.094 0.032 0.000 1.112 377 V CA -0.319 62.005 62.300 0.040 0.000 0.917 377 V CB 1.152 32.991 31.823 0.026 0.000 1.018 377 V HN 0.840 nan 8.190 nan 0.000 0.426 384 Y N 2.861 123.156 120.300 -0.008 0.000 2.607 384 Y HA 0.511 5.061 4.550 -0.000 0.000 0.348 384 Y C 0.983 176.873 175.900 -0.016 0.000 1.261 384 Y CA 0.532 58.624 58.100 -0.013 0.000 1.480 384 Y CB 0.297 38.751 38.460 -0.011 0.000 1.358 384 Y HN 1.789 nan 8.280 nan 0.000 0.630 385 G N 1.794 110.304 108.800 -0.483 0.000 2.135 385 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.183 385 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.183 385 G C -0.361 174.390 174.900 -0.249 0.000 1.004 385 G CA -0.289 44.488 45.100 -0.538 0.000 0.677 385 G HN 1.013 nan 8.290 nan 0.000 0.512 386 D N 1.633 121.940 120.400 -0.154 0.000 6.956 386 D HA 0.060 4.700 4.640 -0.000 0.000 0.144 386 D C 0.899 177.135 176.300 -0.107 0.000 1.168 386 D CA 1.936 55.880 54.000 -0.094 0.000 0.780 386 D CB -0.196 40.561 40.800 -0.072 0.000 1.512 386 D HN 0.775 nan 8.370 nan 0.000 0.872 387 T N 2.205 116.716 114.554 -0.073 0.000 2.812 387 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 387 T C 0.319 174.998 174.700 -0.034 0.000 0.990 387 T CA -1.061 61.001 62.100 -0.063 0.000 0.960 387 T CB 1.135 69.969 68.868 -0.057 0.000 0.948 387 T HN 0.191 nan 8.240 nan 0.000 0.438 388 L N 2.397 123.604 121.223 -0.028 0.000 2.331 388 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 388 L C -0.744 176.121 176.870 -0.010 0.000 1.022 388 L CA -1.030 53.810 54.840 -0.001 0.000 0.812 388 L CB 1.540 43.616 42.059 0.027 0.000 1.257 388 L HN 0.631 nan 8.230 nan 0.000 0.435 389 D N 1.848 122.254 120.400 0.009 0.000 2.425 389 D HA 0.336 4.976 4.640 -0.000 0.000 0.240 389 D C -0.591 175.734 176.300 0.042 0.000 1.080 389 D CA -0.192 53.808 54.000 0.000 0.000 0.836 389 D CB 2.537 43.338 40.800 0.002 0.000 1.125 389 D HN 0.001 nan 8.370 nan 0.000 0.525 390 V N 3.940 123.872 119.914 0.030 0.000 2.348 390 V HA 0.345 4.465 4.120 -0.000 0.000 0.270 390 V C 0.232 176.402 176.094 0.126 0.000 1.037 390 V CA -0.400 61.979 62.300 0.131 0.000 0.872 390 V CB 0.612 32.503 31.823 0.113 0.000 1.002 390 V HN 0.413 nan 8.190 nan 0.000 0.464 391 M N 4.101 123.800 119.600 0.165 0.000 2.578 391 M HA 0.500 4.980 4.480 -0.000 0.000 0.321 391 M C -0.472 175.939 176.300 0.185 0.000 1.182 391 M CA -0.425 54.955 55.300 0.134 0.000 0.965 391 M CB 1.734 34.374 32.600 0.066 0.000 1.694 391 M HN 0.700 nan 8.290 nan 0.000 0.461 392 H N 0.776 119.894 119.070 0.081 0.000 2.860 392 H HA 0.452 5.008 4.556 0.000 0.000 0.312 392 H C 0.393 175.737 175.328 0.026 0.000 0.995 392 H CA 0.932 57.020 56.048 0.067 0.000 1.311 392 H CB 0.749 30.553 29.762 0.070 0.000 1.478 392 H HN 0.921 nan 8.280 nan 0.000 0.508 393 G N 5.278 113.898 108.800 -0.300 0.000 2.556 393 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.283 393 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.283 393 G C 0.523 175.399 174.900 -0.039 0.000 1.177 393 G CA 0.755 45.755 45.100 -0.165 0.000 0.978 393 G HN 0.707 nan 8.290 nan 0.000 0.554 394 D N -0.137 120.265 120.400 0.004 0.000 2.340 394 D HA 0.451 5.090 4.640 -0.000 0.000 0.217 394 D C 0.786 177.110 176.300 0.039 0.000 1.081 394 D CA -0.072 53.937 54.000 0.015 0.000 0.842 394 D CB 0.496 41.301 40.800 0.009 0.000 0.934 394 D HN 0.505 nan 8.370 nan 0.000 0.511 395 L N 1.367 122.634 121.223 0.073 0.000 2.276 395 L HA 0.306 4.646 4.340 -0.000 0.000 0.286 395 L C -0.216 176.704 176.870 0.084 0.000 1.061 395 L CA -0.803 54.086 54.840 0.082 0.000 0.807 395 L CB 1.212 43.339 42.059 0.113 0.000 1.177 395 L HN 0.036 nan 8.230 nan 0.000 0.429 396 E N 3.805 124.038 120.200 0.055 0.000 2.180 396 E HA 0.063 4.413 4.350 -0.000 0.000 0.283 396 E C 0.221 176.836 176.600 0.025 0.000 1.061 396 E CA -0.446 55.975 56.400 0.036 0.000 0.861 396 E CB 0.856 30.564 29.700 0.012 0.000 1.056 396 E HN 0.769 nan 8.360 nan 0.000 0.407 397 L N 3.649 124.891 121.223 0.031 0.000 2.270 397 L HA 0.115 4.455 4.340 -0.000 0.000 0.210 397 L C 0.456 177.202 176.870 -0.208 0.000 1.104 397 L CA 0.983 55.834 54.840 0.019 0.000 0.804 397 L CB -0.044 42.101 42.059 0.144 0.000 0.937 397 L HN 0.589 nan 8.230 nan 0.000 0.450 398 S N -2.470 113.059 115.700 -0.286 0.000 2.678 398 S HA 0.258 4.728 4.470 -0.000 0.000 0.290 398 S C -1.004 173.425 174.600 -0.284 0.000 1.047 398 S CA -0.574 57.347 58.200 -0.466 0.000 0.851 398 S CB 0.544 62.983 63.200 -1.268 0.000 1.058 398 S HN -0.058 nan 8.310 nan 0.000 0.451 399 S N 2.203 117.773 115.700 -0.217 0.000 2.433 399 S HA 0.778 5.247 4.470 -0.000 0.000 0.310 399 S C 0.094 174.609 174.600 -0.141 0.000 1.097 399 S CA 0.090 58.211 58.200 -0.132 0.000 1.103 399 S CB 0.564 63.713 63.200 -0.084 0.000 0.992 399 S HN 1.389 nan 8.310 nan 0.000 0.469 400 A N 3.613 126.369 122.820 -0.106 0.000 2.269 400 A HA 0.848 5.168 4.320 -0.000 0.000 0.319 400 A C -0.417 177.124 177.584 -0.072 0.000 1.110 400 A CA -0.720 51.264 52.037 -0.088 0.000 0.847 400 A CB 1.338 20.318 19.000 -0.034 0.000 1.161 400 A HN 1.213 nan 8.150 nan 0.000 0.497 401 V N 1.464 121.332 119.914 -0.078 0.000 2.686 401 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 401 V C -1.337 174.568 176.094 -0.314 0.000 1.065 401 V CA -0.440 61.770 62.300 -0.150 0.000 0.894 401 V CB 1.897 33.675 31.823 -0.076 0.000 1.004 401 V HN 0.726 nan 8.190 nan 0.000 0.424 402 V N 7.623 127.328 119.914 -0.348 0.000 2.293 402 V HA 0.687 4.807 4.120 -0.000 0.000 0.275 402 V C 1.033 176.770 176.094 -0.595 0.000 1.021 402 V CA 0.435 62.490 62.300 -0.407 0.000 0.815 402 V CB 0.730 32.430 31.823 -0.205 0.000 1.025 402 V HN 1.075 nan 8.190 nan 0.000 0.448 403 G N 6.219 114.356 108.800 -1.105 0.000 2.508 403 G HA2 0.524 4.484 3.960 -0.000 0.000 0.278 403 G HA3 0.524 4.484 3.960 -0.000 0.000 0.278 403 G C -2.323 172.270 174.900 -0.512 0.000 1.389 403 G CA -0.987 43.497 45.100 -1.028 0.000 1.050 403 G HN 0.555 nan 8.290 nan 0.000 0.522 404 P HA 0.322 nan 4.420 nan 0.000 0.274 404 P C -0.442 176.817 177.300 -0.068 0.000 1.256 404 P CA 0.064 63.100 63.100 -0.108 0.000 0.795 404 P CB 1.167 32.918 31.700 0.085 0.000 1.038 405 I N -5.022 115.615 120.570 0.113 0.000 2.865 405 I HA 0.417 4.587 4.170 -0.000 0.000 0.302 405 I C -2.304 173.895 176.117 0.137 0.000 1.140 405 I CA -3.169 58.181 61.300 0.083 0.000 1.021 405 I CB 1.960 40.027 38.000 0.112 0.000 1.233 405 I HN -0.010 nan 8.210 nan 0.000 0.427 406 P HA -0.219 nan 4.420 nan 0.000 0.218 406 P C 1.646 179.009 177.300 0.104 0.000 1.152 406 P CA 1.193 64.343 63.100 0.084 0.000 0.857 406 P CB 0.149 31.885 31.700 0.061 0.000 0.787 407 L N -0.251 121.061 121.223 0.149 0.000 2.131 407 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 407 L C 1.447 178.406 176.870 0.149 0.000 1.092 407 L CA 1.947 56.893 54.840 0.177 0.000 0.759 407 L CB -1.375 40.843 42.059 0.264 0.000 0.903 407 L HN -0.105 nan 8.230 nan 0.000 0.435 408 D N -0.358 120.158 120.400 0.193 0.000 2.170 408 D HA -0.303 4.336 4.640 -0.000 0.000 0.193 408 D C 2.259 178.555 176.300 -0.007 0.000 1.004 408 D CA 1.628 55.692 54.000 0.107 0.000 0.860 408 D CB -0.221 40.753 40.800 0.290 0.000 0.931 408 D HN 0.366 nan 8.370 nan 0.000 0.448 409 R N 0.443 120.956 120.500 0.021 0.000 2.120 409 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 409 R C 1.978 178.216 176.300 -0.102 0.000 1.123 409 R CA 1.417 57.503 56.100 -0.023 0.000 0.975 409 R CB -0.002 30.295 30.300 -0.005 0.000 0.866 409 R HN 0.014 nan 8.270 nan 0.000 0.446 410 E N -0.397 119.714 120.200 -0.149 0.000 2.153 410 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 410 E C 0.728 176.998 176.600 -0.550 0.000 0.988 410 E CA 1.423 57.619 56.400 -0.340 0.000 0.811 410 E CB -0.211 29.248 29.700 -0.403 0.000 0.746 410 E HN 0.455 nan 8.360 nan 0.000 0.466 411 W N -0.262 120.814 121.300 -0.372 0.000 3.353 411 W HA 0.404 5.064 4.660 0.000 0.000 0.304 411 W C 1.104 177.453 176.519 -0.282 0.000 1.273 411 W CA 0.376 57.468 57.345 -0.422 0.000 1.773 411 W CB 0.325 29.287 29.460 -0.831 0.000 1.095 411 W HN 0.228 nan 8.180 nan 0.000 0.676 412 G N 0.598 109.352 108.800 -0.078 0.000 2.176 412 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.252 412 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.252 412 G C 0.662 175.563 174.900 0.001 0.000 1.024 412 G CA 0.413 45.489 45.100 -0.039 0.000 0.755 412 G HN 0.148 nan 8.290 nan 0.000 0.507 413 I N 0.558 121.131 120.570 0.006 0.000 2.490 413 I HA 0.136 4.305 4.170 -0.000 0.000 0.234 413 I C 1.414 177.584 176.117 0.087 0.000 1.066 413 I CA 1.614 62.948 61.300 0.056 0.000 1.405 413 I CB -1.137 36.911 38.000 0.080 0.000 1.191 413 I HN 0.400 nan 8.210 nan 0.000 0.433 414 D N 2.136 122.603 120.400 0.112 0.000 2.927 414 D HA -0.247 4.393 4.640 -0.000 0.000 0.236 414 D C -0.098 176.278 176.300 0.126 0.000 1.163 414 D CA 0.853 54.918 54.000 0.109 0.000 0.801 414 D CB -0.628 40.210 40.800 0.064 0.000 0.975 414 D HN 0.538 nan 8.370 nan 0.000 0.413 415 K N 0.652 121.164 120.400 0.188 0.000 2.660 415 K HA 0.415 4.735 4.320 -0.000 0.000 0.285 415 K C -2.892 173.865 176.600 0.261 0.000 0.997 415 K CA -1.247 55.148 56.287 0.181 0.000 0.861 415 K CB 1.444 34.039 32.500 0.158 0.000 1.469 415 K HN -0.068 nan 8.250 nan 0.000 0.395 416 P HA 0.271 nan 4.420 nan 0.000 0.274 416 P C -1.072 176.406 177.300 0.297 0.000 1.237 416 P CA -0.090 63.102 63.100 0.153 0.000 0.793 416 P CB 0.322 32.066 31.700 0.074 0.000 0.977 417 W N 2.088 123.421 121.300 0.054 0.000 3.173 417 W HA 0.535 5.195 4.660 -0.000 0.000 0.313 417 W C -2.209 174.338 176.519 0.046 0.000 1.228 417 W CA -1.021 56.356 57.345 0.053 0.000 1.185 417 W CB -0.011 29.481 29.460 0.054 0.000 1.390 417 W HN 0.336 nan 8.180 nan 0.000 0.568 418 I N 0.766 121.543 120.570 0.345 0.000 2.934 418 I HA 1.074 5.244 4.170 -0.000 0.000 0.306 418 I C -0.179 176.175 176.117 0.395 0.000 1.110 418 I CA -1.250 60.154 61.300 0.172 0.000 1.019 418 I CB 2.324 40.414 38.000 0.150 0.000 1.227 418 I HN 0.770 nan 8.210 nan 0.000 0.434 419 G N 2.122 111.043 108.800 0.202 0.000 2.596 419 G HA2 0.696 4.656 3.960 -0.000 0.000 0.296 419 G HA3 0.696 4.656 3.960 -0.000 0.000 0.296 419 G C -2.064 172.669 174.900 -0.278 0.000 1.513 419 G CA -0.269 44.813 45.100 -0.030 0.000 0.851 419 G HN 1.063 nan 8.290 nan 0.000 0.548 420 A N -0.325 122.008 122.820 -0.811 0.000 2.454 420 A HA 1.007 5.327 4.320 -0.000 0.000 0.302 420 A C 0.090 177.434 177.584 -0.400 0.000 1.079 420 A CA -0.158 51.573 52.037 -0.510 0.000 0.731 420 A CB 2.055 20.914 19.000 -0.236 0.000 1.299 420 A HN 2.032 nan 8.150 nan 0.000 0.413 421 G N -0.139 108.536 108.800 -0.208 0.000 2.495 421 G HA2 0.688 4.648 3.960 -0.000 0.000 0.318 421 G HA3 0.688 4.648 3.960 -0.000 0.000 0.318 421 G C -1.429 173.434 174.900 -0.060 0.000 1.257 421 G CA -0.363 44.699 45.100 -0.063 0.000 0.962 421 G HN 0.388 nan 8.290 nan 0.000 0.483 422 F N -0.081 119.889 119.950 0.034 0.000 2.599 422 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 422 F C 0.604 176.476 175.800 0.120 0.000 1.076 422 F CA -0.851 57.212 58.000 0.105 0.000 0.937 422 F CB 2.729 41.846 39.000 0.194 0.000 1.282 422 F HN 0.658 nan 8.300 nan 0.000 0.460 423 G N 1.825 110.808 108.800 0.305 0.000 2.335 423 G HA2 0.478 4.438 3.960 -0.000 0.000 0.314 423 G HA3 0.478 4.438 3.960 -0.000 0.000 0.314 423 G C 0.251 175.294 174.900 0.237 0.000 1.129 423 G CA -0.363 44.896 45.100 0.265 0.000 0.912 423 G HN 0.578 nan 8.290 nan 0.000 0.443 424 L N 2.126 123.472 121.223 0.206 0.000 2.046 424 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 424 L C 2.693 179.643 176.870 0.133 0.000 1.077 424 L CA 1.598 56.533 54.840 0.158 0.000 0.747 424 L CB -0.355 41.783 42.059 0.133 0.000 0.896 424 L HN 0.561 nan 8.230 nan 0.000 0.432 425 E N -0.730 119.558 120.200 0.147 0.000 2.058 425 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 425 E C 2.365 179.031 176.600 0.109 0.000 0.997 425 E CA 1.124 57.607 56.400 0.138 0.000 0.801 425 E CB -0.182 29.601 29.700 0.139 0.000 0.746 425 E HN 0.291 nan 8.360 nan 0.000 0.450 426 R N 0.111 120.667 120.500 0.095 0.000 2.083 426 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 426 R C 2.439 178.743 176.300 0.007 0.000 1.137 426 R CA 1.220 57.350 56.100 0.051 0.000 0.951 426 R CB -0.521 29.815 30.300 0.061 0.000 0.851 426 R HN 0.215 nan 8.270 nan 0.000 0.434 427 L N 0.629 121.872 121.223 0.033 0.000 2.012 427 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 427 L C 2.489 179.279 176.870 -0.133 0.000 1.073 427 L CA 1.353 56.164 54.840 -0.049 0.000 0.748 427 L CB -0.541 41.507 42.059 -0.019 0.000 0.891 427 L HN 0.236 nan 8.230 nan 0.000 0.431 428 L N -0.148 121.045 121.223 -0.050 0.000 2.046 428 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 428 L C 2.764 179.547 176.870 -0.145 0.000 1.077 428 L CA 1.345 56.157 54.840 -0.047 0.000 0.747 428 L CB -0.515 41.656 42.059 0.187 0.000 0.896 428 L HN 0.291 nan 8.230 nan 0.000 0.432 429 K N 0.224 120.618 120.400 -0.011 0.000 2.001 429 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 429 K C 1.984 178.462 176.600 -0.204 0.000 1.050 429 K CA 2.113 58.396 56.287 -0.007 0.000 0.934 429 K CB -0.169 32.360 32.500 0.049 0.000 0.718 429 K HN 0.056 nan 8.250 nan 0.000 0.443 430 V N 1.625 121.391 119.914 -0.247 0.000 2.220 430 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 430 V C 2.536 178.397 176.094 -0.388 0.000 1.049 430 V CA 2.358 64.430 62.300 -0.381 0.000 1.003 430 V CB -0.635 30.834 31.823 -0.589 0.000 0.634 430 V HN 0.487 nan 8.190 nan 0.000 0.444 431 K N -0.805 119.331 120.400 -0.440 0.000 2.089 431 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 431 K C 1.958 178.150 176.600 -0.680 0.000 1.048 431 K CA 2.066 58.016 56.287 -0.563 0.000 0.926 431 K CB -0.202 31.875 32.500 -0.704 0.000 0.714 431 K HN 0.598 nan 8.250 nan 0.000 0.448 432 H N -0.573 118.147 119.070 -0.583 0.000 2.551 432 H HA 0.018 4.573 4.556 -0.000 0.000 0.271 432 H C 0.090 175.056 175.328 -0.602 0.000 0.984 432 H CA 0.826 56.435 56.048 -0.731 0.000 1.164 432 H CB 0.348 29.314 29.762 -1.327 0.000 1.437 432 H HN 0.397 nan 8.280 nan 0.000 0.550 433 D N -0.119 120.076 120.400 -0.341 0.000 2.945 433 D HA -0.215 4.425 4.640 -0.000 0.000 0.225 433 D C -0.669 175.634 176.300 0.004 0.000 1.158 433 D CA 0.149 54.068 54.000 -0.134 0.000 0.805 433 D CB -1.803 38.962 40.800 -0.058 0.000 1.098 433 D HN 0.029 nan 8.370 nan 0.000 0.426 434 F N 0.435 120.399 119.950 0.024 0.000 2.602 434 F HA 0.144 4.670 4.527 -0.001 0.000 0.367 434 F C 2.088 177.871 175.800 -0.028 0.000 1.126 434 F CA 0.050 58.046 58.000 -0.007 0.000 1.321 434 F CB 0.410 39.394 39.000 -0.028 0.000 1.094 434 F HN -0.091 nan 8.300 nan 0.000 0.594 435 K N 0.708 121.205 120.400 0.163 0.000 2.365 435 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 435 K C 0.164 176.784 176.600 0.034 0.000 1.042 435 K CA 0.560 56.891 56.287 0.073 0.000 0.987 435 K CB 0.000 32.531 32.500 0.051 0.000 0.779 435 K HN 0.457 nan 8.250 nan 0.000 0.484 436 N N 0.427 119.132 118.700 0.009 0.000 2.410 436 N HA 0.084 4.824 4.740 -0.000 0.000 0.287 436 N C 0.171 175.655 175.510 -0.045 0.000 1.044 436 N CA -0.337 52.688 53.050 -0.041 0.000 0.881 436 N CB 1.197 39.631 38.487 -0.088 0.000 1.405 436 N HN -0.156 nan 8.380 nan 0.000 0.490 437 I N 3.518 124.079 120.570 -0.015 0.000 2.381 437 I HA -0.241 3.929 4.170 -0.000 0.000 0.255 437 I C 1.388 177.492 176.117 -0.021 0.000 1.140 437 I CA 1.729 63.036 61.300 0.012 0.000 1.404 437 I CB 0.074 38.069 38.000 -0.008 0.000 1.075 437 I HN 0.614 nan 8.210 nan 0.000 0.433 438 K N -0.159 120.193 120.400 -0.081 0.000 2.442 438 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 438 K C 1.939 178.398 176.600 -0.236 0.000 1.042 438 K CA 0.578 56.809 56.287 -0.093 0.000 0.958 438 K CB -0.152 32.319 32.500 -0.049 0.000 0.766 438 K HN 0.395 nan 8.250 nan 0.000 0.474 439 R N -0.088 120.142 120.500 -0.450 0.000 2.276 439 R HA 0.030 4.370 4.340 -0.000 0.000 0.203 439 R C 1.484 177.488 176.300 -0.494 0.000 1.017 439 R CA 0.754 56.368 56.100 -0.810 0.000 1.010 439 R CB 0.216 29.813 30.300 -1.170 0.000 0.900 439 R HN 0.089 nan 8.270 nan 0.000 0.469 440 A N 0.206 122.957 122.820 -0.115 0.000 2.431 440 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 440 A C 0.670 178.305 177.584 0.084 0.000 1.230 440 A CA -0.128 51.985 52.037 0.127 0.000 0.928 440 A CB 0.407 19.613 19.000 0.344 0.000 1.006 440 A HN 0.209 nan 8.150 nan 0.000 0.520 441 A N 0.262 123.104 122.820 0.036 0.000 2.257 441 A HA 0.613 4.933 4.320 -0.000 0.000 0.289 441 A C 0.294 177.906 177.584 0.048 0.000 1.095 441 A CA -0.626 51.447 52.037 0.059 0.000 0.836 441 A CB 0.205 19.244 19.000 0.064 0.000 1.111 441 A HN 0.466 nan 8.150 nan 0.000 0.497 442 R N 0.443 120.975 120.500 0.053 0.000 2.489 442 R HA 0.402 4.741 4.340 -0.000 0.000 0.287 442 R C -0.208 176.126 176.300 0.057 0.000 1.053 442 R CA 0.391 56.518 56.100 0.045 0.000 1.036 442 R CB 0.566 30.894 30.300 0.046 0.000 0.966 442 R HN 0.632 nan 8.270 nan 0.000 0.432 443 S N 0.044 115.779 115.700 0.057 0.000 2.625 443 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 443 S C 0.380 175.013 174.600 0.054 0.000 1.161 443 S CA -0.301 57.942 58.200 0.071 0.000 0.820 443 S CB 1.773 65.046 63.200 0.123 0.000 1.137 443 S HN 0.677 nan 8.310 nan 0.000 0.470 444 G N 0.493 109.313 108.800 0.033 0.000 2.833 444 G HA2 0.132 4.092 3.960 -0.000 0.000 0.210 444 G HA3 0.132 4.092 3.960 -0.000 0.000 0.210 444 G C 0.902 175.779 174.900 -0.038 0.000 1.139 444 G CA 0.410 45.513 45.100 0.005 0.000 0.771 444 G HN 0.597 nan 8.290 nan 0.000 0.535 445 S N -0.539 115.128 115.700 -0.054 0.000 2.478 445 S HA 0.294 4.764 4.470 -0.000 0.000 0.222 445 S C -0.158 174.141 174.600 -0.502 0.000 1.008 445 S CA 0.259 58.317 58.200 -0.237 0.000 0.928 445 S CB 0.073 63.159 63.200 -0.191 0.000 0.781 445 S HN 0.352 nan 8.310 nan 0.000 0.518 446 Y N -0.693 119.584 120.300 -0.038 0.000 2.524 446 Y HA 0.525 5.075 4.550 0.000 0.000 0.347 446 Y C -1.055 174.818 175.900 -0.046 0.000 1.005 446 Y CA -1.411 56.647 58.100 -0.070 0.000 1.025 446 Y CB 1.364 39.731 38.460 -0.155 0.000 1.275 446 Y HN 0.067 nan 8.280 nan 0.000 0.460 447 Y N 3.226 123.521 120.300 -0.009 0.000 2.332 447 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 447 Y C -0.233 175.558 175.900 -0.182 0.000 0.978 447 Y CA -1.295 56.752 58.100 -0.088 0.000 1.205 447 Y CB 0.645 39.042 38.460 -0.105 0.000 1.131 447 Y HN 0.782 nan 8.280 nan 0.000 0.462 448 N N 4.078 122.347 118.700 -0.719 0.000 2.735 448 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 448 N C 0.868 176.139 175.510 -0.398 0.000 1.083 448 N CA 1.741 54.288 53.050 -0.839 0.000 0.703 448 N CB -1.263 36.509 38.487 -1.191 0.000 1.005 448 N HN 1.340 nan 8.380 nan 0.000 0.550 449 G N -1.739 106.815 108.800 -0.411 0.000 2.162 449 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 449 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 449 G C 0.111 174.903 174.900 -0.180 0.000 0.976 449 G CA 0.492 45.172 45.100 -0.700 0.000 0.655 449 G HN 0.528 nan 8.290 nan 0.000 0.533 450 I N 1.092 121.675 120.570 0.021 0.000 2.412 450 I HA 0.472 4.642 4.170 -0.000 0.000 0.296 450 I C 0.895 177.089 176.117 0.128 0.000 0.987 450 I CA -0.721 60.639 61.300 0.099 0.000 1.180 450 I CB 1.875 39.915 38.000 0.066 0.000 1.340 450 I HN 0.113 nan 8.210 nan 0.000 0.455 451 S N 2.379 118.108 115.700 0.047 0.000 2.572 451 S HA 0.089 4.559 4.470 -0.000 0.000 0.279 451 S C 1.057 175.548 174.600 -0.181 0.000 1.341 451 S CA -0.133 57.916 58.200 -0.250 0.000 1.043 451 S CB 0.515 63.582 63.200 -0.222 0.000 0.887 451 S HN 0.793 nan 8.310 nan 0.000 0.516 452 T N 0.887 115.292 114.554 -0.248 0.000 3.092 452 T HA 0.261 4.611 4.350 -0.000 0.000 0.258 452 T C -0.092 174.521 174.700 -0.144 0.000 1.031 452 T CA -0.338 61.670 62.100 -0.154 0.000 0.925 452 T CB -0.661 68.133 68.868 -0.124 0.000 1.036 452 T HN 0.584 nan 8.240 nan 0.000 0.544 453 N N 1.854 120.456 118.700 -0.164 0.000 3.105 453 N HA 0.502 5.242 4.740 -0.000 0.000 0.256 453 N C -0.648 174.810 175.510 -0.087 0.000 1.174 453 N CA -0.363 52.616 53.050 -0.117 0.000 1.030 453 N CB 0.702 39.115 38.487 -0.123 0.000 1.305 453 N HN 0.329 nan 8.380 nan 0.000 0.509 454 L N 0.000 121.177 121.223 -0.076 0.000 2.949 454 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 454 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 454 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502