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 1yfo_1_B DATA FIRST_RESID 208 DATA SEQUENCE KYPPLPVDKL EEEINRRMAD DNKLFREEFN ALPACPIQAT CEAASKEENK DATA SEQUENCE EKNRYVNILP YDHSRVHLTP VEGVPDSDYI NASFINGYQE KNKFIAAQGP DATA SEQUENCE KEETVNDFWR MIWEQNTATI VMVTNLKERK ECKCAQYWPD QGCWTYGNVR DATA SEQUENCE VSVEDVTVLV DYTVRKFCIQ QXXXXXXXXX QRLITQFHFT SWPDFGVPFT DATA SEQUENCE PIGMLKFLKK VKACNPQYAG AIVVHCSAGV GRTGTFVVID AMLDMMHSER DATA SEQUENCE KVDVYGFVSR IRAQRCQMVQ TDMQYVFIYQ ALLEHYLY 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.104 176.600 -0.827 0.000 0.988 208 K CA 0.000 55.976 56.287 -0.518 0.000 0.838 208 K CB 0.000 32.356 32.500 -0.240 0.000 1.064 209 Y N 3.236 123.412 120.300 -0.206 0.000 2.609 209 Y HA 0.289 4.839 4.550 -0.000 0.000 0.350 209 Y C -2.149 173.749 175.900 -0.003 0.000 1.050 209 Y CA -1.457 56.546 58.100 -0.163 0.000 1.290 209 Y CB 1.051 39.279 38.460 -0.387 0.000 1.094 209 Y HN 0.366 nan 8.280 nan 0.000 0.583 210 P HA 0.283 nan 4.420 nan 0.000 0.276 210 P C -2.710 174.679 177.300 0.149 0.000 1.252 210 P CA -1.742 61.429 63.100 0.119 0.000 0.802 210 P CB 0.813 32.548 31.700 0.059 0.000 1.035 211 P HA 0.150 nan 4.420 nan 0.000 0.267 211 P C -0.471 176.878 177.300 0.082 0.000 1.205 211 P CA 0.449 63.617 63.100 0.112 0.000 0.765 211 P CB 0.208 31.962 31.700 0.090 0.000 0.828 212 L N 6.731 128.002 121.223 0.080 0.000 2.265 212 L HA 0.346 4.686 4.340 0.000 0.000 0.288 212 L C -2.104 174.762 176.870 -0.006 0.000 1.058 212 L CA -2.209 52.663 54.840 0.053 0.000 0.809 212 L CB 1.078 43.194 42.059 0.096 0.000 1.179 212 L HN 0.168 nan 8.230 nan 0.000 0.429 213 P HA -0.019 nan 4.420 nan 0.000 0.271 213 P C 1.065 178.300 177.300 -0.110 0.000 1.216 213 P CA -0.401 62.670 63.100 -0.049 0.000 0.776 213 P CB 0.888 32.574 31.700 -0.024 0.000 0.881 214 V N 0.549 120.350 119.914 -0.189 0.000 2.453 214 V HA -0.288 3.832 4.120 0.000 0.000 0.252 214 V C 1.403 177.275 176.094 -0.370 0.000 1.068 214 V CA 2.405 64.445 62.300 -0.432 0.000 1.070 214 V CB -1.632 29.840 31.823 -0.585 0.000 0.664 214 V HN 0.521 nan 8.190 nan 0.000 0.461 215 D N 0.304 120.641 120.400 -0.104 0.000 2.348 215 D HA -0.141 4.500 4.640 0.000 0.000 0.216 215 D C 1.842 178.152 176.300 0.015 0.000 0.970 215 D CA 1.280 55.295 54.000 0.025 0.000 0.889 215 D CB -0.288 40.543 40.800 0.051 0.000 0.912 215 D HN 0.600 nan 8.370 nan 0.000 0.524 216 K N -0.596 119.790 120.400 -0.024 0.000 2.387 216 K HA 0.166 4.486 4.320 0.000 0.000 0.203 216 K C 1.396 177.996 176.600 0.000 0.000 1.030 216 K CA -0.301 55.985 56.287 -0.002 0.000 1.099 216 K CB 0.244 32.745 32.500 0.001 0.000 0.863 216 K HN 0.005 nan 8.250 nan 0.000 0.529 217 L N 1.975 123.176 121.223 -0.037 0.000 1.976 217 L HA -0.133 4.208 4.340 0.000 0.000 0.209 217 L C 2.081 178.986 176.870 0.058 0.000 1.071 217 L CA 2.026 56.862 54.840 -0.007 0.000 0.746 217 L CB -0.370 41.609 42.059 -0.133 0.000 0.890 217 L HN 0.259 nan 8.230 nan 0.000 0.432 218 E N -0.554 119.689 120.200 0.072 0.000 2.051 218 E HA -0.293 4.058 4.350 0.000 0.000 0.192 218 E C 2.010 178.643 176.600 0.055 0.000 0.991 218 E CA 1.523 57.977 56.400 0.090 0.000 0.799 218 E CB -0.185 29.584 29.700 0.114 0.000 0.748 218 E HN 0.795 nan 8.360 nan 0.000 0.449 219 E N 0.102 120.324 120.200 0.037 0.000 2.077 219 E HA -0.226 4.124 4.350 0.000 0.000 0.193 219 E C 1.943 178.532 176.600 -0.018 0.000 0.989 219 E CA 1.042 57.448 56.400 0.011 0.000 0.800 219 E CB -0.220 29.485 29.700 0.008 0.000 0.746 219 E HN 0.176 nan 8.360 nan 0.000 0.452 220 E N 0.933 121.124 120.200 -0.016 0.000 2.106 220 E HA -0.103 4.247 4.350 0.000 0.000 0.192 220 E C 2.231 178.747 176.600 -0.140 0.000 0.984 220 E CA 0.765 57.127 56.400 -0.064 0.000 0.806 220 E CB -0.139 29.551 29.700 -0.018 0.000 0.750 220 E HN 0.465 nan 8.360 nan 0.000 0.458 221 I N 1.642 122.194 120.570 -0.029 0.000 2.179 221 I HA -0.282 3.888 4.170 0.000 0.000 0.242 221 I C 1.935 178.026 176.117 -0.043 0.000 1.088 221 I CA 0.904 62.223 61.300 0.031 0.000 1.357 221 I CB -0.317 37.802 38.000 0.199 0.000 1.051 221 I HN 0.042 nan 8.210 nan 0.000 0.409 222 N N 0.777 119.468 118.700 -0.016 0.000 2.120 222 N HA -0.217 4.523 4.740 0.000 0.000 0.188 222 N C 1.862 177.325 175.510 -0.078 0.000 1.024 222 N CA 1.154 54.191 53.050 -0.021 0.000 0.852 222 N CB -0.513 37.972 38.487 -0.004 0.000 1.003 222 N HN 0.351 nan 8.380 nan 0.000 0.424 223 R N 1.272 121.703 120.500 -0.116 0.000 2.081 223 R HA 0.018 4.358 4.340 0.000 0.000 0.235 223 R C 1.756 177.920 176.300 -0.227 0.000 1.131 223 R CA 1.188 57.205 56.100 -0.138 0.000 0.960 223 R CB 0.051 30.277 30.300 -0.124 0.000 0.856 223 R HN 0.174 nan 8.270 nan 0.000 0.436 224 R N -0.484 119.756 120.500 -0.434 0.000 2.236 224 R HA 0.086 4.426 4.340 0.000 0.000 0.208 224 R C 2.040 178.030 176.300 -0.516 0.000 1.036 224 R CA 0.861 56.524 56.100 -0.729 0.000 1.001 224 R CB 0.057 29.364 30.300 -1.656 0.000 0.896 224 R HN 0.300 nan 8.270 nan 0.000 0.464 225 M N 0.445 119.906 119.600 -0.233 0.000 2.514 225 M HA 0.128 4.608 4.480 0.000 0.000 0.258 225 M C 0.821 177.127 176.300 0.009 0.000 1.119 225 M CA -0.040 55.284 55.300 0.040 0.000 1.111 225 M CB 0.214 32.885 32.600 0.118 0.000 1.390 225 M HN 0.048 nan 8.290 nan 0.000 0.475 226 A N 1.063 123.858 122.820 -0.042 0.000 2.492 226 A HA -0.011 4.310 4.320 0.000 0.000 0.236 226 A C 0.375 177.954 177.584 -0.009 0.000 1.078 226 A CA 0.075 52.098 52.037 -0.024 0.000 0.773 226 A CB -0.049 18.928 19.000 -0.039 0.000 1.023 226 A HN 0.632 nan 8.150 nan 0.000 0.504 227 D N 0.157 120.557 120.400 0.001 0.000 2.697 227 D HA -0.172 4.468 4.640 0.000 0.000 0.238 227 D C 0.050 176.363 176.300 0.022 0.000 1.152 227 D CA 1.798 55.803 54.000 0.008 0.000 0.666 227 D CB -0.947 39.855 40.800 0.003 0.000 1.037 227 D HN 0.871 nan 8.370 nan 0.000 0.423 228 D N 0.328 120.744 120.400 0.028 0.000 2.697 228 D HA -0.262 4.378 4.640 0.000 0.000 0.238 228 D C 0.010 176.348 176.300 0.062 0.000 1.152 228 D CA 1.563 55.587 54.000 0.040 0.000 0.666 228 D CB -1.651 39.169 40.800 0.033 0.000 1.037 228 D HN 0.727 nan 8.370 nan 0.000 0.423 229 N N -1.509 117.240 118.700 0.082 0.000 2.747 229 N HA -0.311 4.430 4.740 0.000 0.000 0.249 229 N C 1.259 176.840 175.510 0.118 0.000 1.107 229 N CA 1.060 54.199 53.050 0.149 0.000 0.707 229 N CB -0.424 38.182 38.487 0.198 0.000 1.054 229 N HN 0.592 nan 8.380 nan 0.000 0.555 230 K N 0.916 121.349 120.400 0.056 0.000 2.015 230 K HA -0.177 4.143 4.320 0.000 0.000 0.216 230 K C 1.594 178.224 176.600 0.050 0.000 1.052 230 K CA 1.695 58.010 56.287 0.046 0.000 0.937 230 K CB -0.109 32.403 32.500 0.020 0.000 0.719 230 K HN 0.388 nan 8.250 nan 0.000 0.446 231 L N -0.126 121.092 121.223 -0.008 0.000 2.093 231 L HA -0.147 4.193 4.340 0.000 0.000 0.208 231 L C 2.474 179.367 176.870 0.038 0.000 1.085 231 L CA 0.807 55.634 54.840 -0.021 0.000 0.755 231 L CB -0.404 41.578 42.059 -0.128 0.000 0.904 231 L HN 0.164 nan 8.230 nan 0.000 0.435 232 F N 0.384 120.345 119.950 0.018 0.000 2.134 232 F HA -0.195 4.332 4.527 0.001 0.000 0.299 232 F C 2.811 178.652 175.800 0.069 0.000 1.097 232 F CA 1.368 59.391 58.000 0.039 0.000 1.264 232 F CB -0.581 38.438 39.000 0.032 0.000 1.001 232 F HN -0.032 nan 8.300 nan 0.000 0.479 233 R N 0.570 121.225 120.500 0.258 0.000 2.066 233 R HA -0.140 4.200 4.340 0.000 0.000 0.232 233 R C 2.079 178.477 176.300 0.163 0.000 1.131 233 R CA 1.726 57.940 56.100 0.189 0.000 0.955 233 R CB -0.292 30.091 30.300 0.139 0.000 0.851 233 R HN 0.285 nan 8.270 nan 0.000 0.432 234 E N 0.007 120.285 120.200 0.129 0.000 2.085 234 E HA -0.258 4.092 4.350 0.000 0.000 0.194 234 E C 1.873 178.523 176.600 0.083 0.000 0.994 234 E CA 1.491 57.960 56.400 0.114 0.000 0.801 234 E CB -0.070 29.706 29.700 0.126 0.000 0.743 234 E HN 0.492 nan 8.360 nan 0.000 0.453 235 E N 0.295 120.500 120.200 0.008 0.000 2.051 235 E HA -0.210 4.140 4.350 0.000 0.000 0.192 235 E C 1.874 178.357 176.600 -0.196 0.000 0.991 235 E CA 0.860 57.059 56.400 -0.335 0.000 0.799 235 E CB -0.137 29.368 29.700 -0.325 0.000 0.748 235 E HN 0.197 nan 8.360 nan 0.000 0.449 236 F N 1.827 121.553 119.950 -0.373 0.000 2.171 236 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 236 F C 1.726 177.392 175.800 -0.223 0.000 1.090 236 F CA 1.446 59.112 58.000 -0.557 0.000 1.293 236 F CB -0.110 38.588 39.000 -0.504 0.000 1.013 236 F HN 0.046 nan 8.300 nan 0.000 0.486 237 N N 0.387 119.027 118.700 -0.101 0.000 2.409 237 N HA 0.029 4.769 4.740 0.000 0.000 0.179 237 N C 1.694 177.163 175.510 -0.068 0.000 1.032 237 N CA 1.021 54.006 53.050 -0.108 0.000 0.898 237 N CB -0.463 38.041 38.487 0.028 0.000 0.971 237 N HN 0.363 nan 8.380 nan 0.000 0.441 238 A N -0.015 122.812 122.820 0.011 0.000 2.238 238 A HA 0.109 4.430 4.320 0.000 0.000 0.208 238 A C 0.656 178.356 177.584 0.193 0.000 1.177 238 A CA -0.142 51.981 52.037 0.145 0.000 0.804 238 A CB -0.153 19.016 19.000 0.281 0.000 0.823 238 A HN 0.131 nan 8.150 nan 0.000 0.482 239 L N 2.192 123.416 121.223 0.001 0.000 2.360 239 L HA 0.306 4.646 4.340 0.000 0.000 0.276 239 L C -1.942 174.832 176.870 -0.160 0.000 1.121 239 L CA -1.926 52.819 54.840 -0.157 0.000 0.845 239 L CB 0.495 42.325 42.059 -0.380 0.000 1.143 239 L HN 0.108 nan 8.230 nan 0.000 0.452 240 P HA 0.087 nan 4.420 nan 0.000 0.271 240 P C -0.111 177.133 177.300 -0.093 0.000 1.216 240 P CA -0.278 62.775 63.100 -0.078 0.000 0.776 240 P CB 1.039 32.708 31.700 -0.051 0.000 0.881 241 A N 2.287 125.069 122.820 -0.064 0.000 1.972 241 A HA -0.053 4.267 4.320 0.000 0.000 0.219 241 A C 1.040 178.631 177.584 0.012 0.000 1.169 241 A CA 1.288 53.302 52.037 -0.038 0.000 0.635 241 A CB -0.616 18.375 19.000 -0.014 0.000 0.810 241 A HN 0.704 nan 8.150 nan 0.000 0.446 242 C N -0.932 118.370 119.300 0.003 0.000 3.097 242 C HA 0.434 4.894 4.460 0.000 0.000 0.422 242 C C -2.140 172.834 174.990 -0.026 0.000 0.999 242 C CA -0.572 58.457 59.018 0.018 0.000 1.235 242 C CB 1.243 29.004 27.740 0.035 0.000 1.615 242 C HN 0.307 nan 8.230 nan 0.000 0.553 243 P HA 0.067 nan 4.420 nan 0.000 0.230 243 P C 0.134 177.404 177.300 -0.050 0.000 1.158 243 P CA 0.995 64.073 63.100 -0.038 0.000 0.769 243 P CB -0.004 31.673 31.700 -0.039 0.000 0.807 244 I N -5.166 115.357 120.570 -0.078 0.000 3.239 244 I HA 0.494 4.665 4.170 0.000 0.000 0.314 244 I C -0.610 175.413 176.117 -0.157 0.000 1.126 244 I CA -1.638 59.594 61.300 -0.113 0.000 0.973 244 I CB 0.752 38.669 38.000 -0.139 0.000 1.252 244 I HN -0.422 nan 8.210 nan 0.000 0.463 245 Q N 1.839 121.542 119.800 -0.162 0.000 2.279 245 Q HA 0.782 5.123 4.340 0.000 0.000 0.256 245 Q C -0.614 175.235 176.000 -0.251 0.000 0.937 245 Q CA -0.274 55.428 55.803 -0.168 0.000 0.933 245 Q CB 1.531 30.202 28.738 -0.112 0.000 1.189 245 Q HN 0.947 nan 8.270 nan 0.000 0.417 246 A N 1.896 124.535 122.820 -0.302 0.000 2.566 246 A HA 0.851 5.171 4.320 0.000 0.000 0.292 246 A C -0.531 176.957 177.584 -0.159 0.000 1.112 246 A CA -0.565 51.257 52.037 -0.358 0.000 0.707 246 A CB 1.648 20.108 19.000 -0.899 0.000 1.302 246 A HN 0.682 nan 8.150 nan 0.000 0.409 247 T N -2.978 111.575 114.554 -0.002 0.000 2.930 247 T HA 0.556 4.906 4.350 0.000 0.000 0.290 247 T C -0.300 174.529 174.700 0.214 0.000 1.052 247 T CA -0.551 61.605 62.100 0.094 0.000 1.017 247 T CB 1.332 70.237 68.868 0.063 0.000 1.137 247 T HN 0.812 nan 8.240 nan 0.000 0.511 248 C N 1.350 120.750 119.300 0.168 0.000 2.913 248 C HA 0.350 4.810 4.460 0.000 0.000 0.246 248 C C 1.859 176.884 174.990 0.058 0.000 1.857 248 C CA -0.568 58.540 59.018 0.149 0.000 1.690 248 C CB -1.655 26.171 27.740 0.144 0.000 3.235 248 C HN 1.043 nan 8.230 nan 0.000 0.475 249 E N 2.201 122.430 120.200 0.050 0.000 2.049 249 E HA -0.241 4.109 4.350 0.000 0.000 0.198 249 E C 2.343 178.916 176.600 -0.046 0.000 1.007 249 E CA 1.748 58.153 56.400 0.008 0.000 0.809 249 E CB -0.040 29.674 29.700 0.023 0.000 0.749 249 E HN 0.715 nan 8.360 nan 0.000 0.450 250 A N 1.383 124.179 122.820 -0.040 0.000 1.908 250 A HA -0.159 4.161 4.320 0.000 0.000 0.218 250 A C 2.380 179.717 177.584 -0.412 0.000 1.181 250 A CA 1.892 53.851 52.037 -0.130 0.000 0.627 250 A CB -0.666 18.326 19.000 -0.012 0.000 0.818 250 A HN 0.310 nan 8.150 nan 0.000 0.445 251 A N -0.988 121.634 122.820 -0.330 0.000 2.014 251 A HA 0.058 4.379 4.320 0.000 0.000 0.218 251 A C 2.179 179.579 177.584 -0.307 0.000 1.163 251 A CA 1.639 53.389 52.037 -0.477 0.000 0.652 251 A CB -0.479 18.496 19.000 -0.043 0.000 0.808 251 A HN 0.422 nan 8.150 nan 0.000 0.449 252 S N 0.076 115.673 115.700 -0.171 0.000 2.603 252 S HA 0.076 4.546 4.470 0.000 0.000 0.220 252 S C 0.564 175.097 174.600 -0.112 0.000 0.967 252 S CA -0.034 58.104 58.200 -0.104 0.000 0.920 252 S CB -0.066 63.107 63.200 -0.045 0.000 0.773 252 S HN 0.531 nan 8.310 nan 0.000 0.529 253 K N 1.924 122.226 120.400 -0.164 0.000 2.436 253 K HA 0.065 4.385 4.320 0.000 0.000 0.275 253 K C 1.002 177.539 176.600 -0.104 0.000 0.999 253 K CA -0.175 56.038 56.287 -0.125 0.000 0.980 253 K CB 0.431 32.846 32.500 -0.142 0.000 0.919 253 K HN 0.039 nan 8.250 nan 0.000 0.484 254 E N 2.667 122.828 120.200 -0.064 0.000 2.097 254 E HA -0.244 4.107 4.350 0.000 0.000 0.196 254 E C 1.430 178.003 176.600 -0.046 0.000 1.000 254 E CA 1.615 57.987 56.400 -0.046 0.000 0.804 254 E CB 0.235 29.917 29.700 -0.029 0.000 0.740 254 E HN 0.602 nan 8.360 nan 0.000 0.454 255 E N -0.122 120.050 120.200 -0.047 0.000 2.347 255 E HA -0.119 4.232 4.350 0.000 0.000 0.196 255 E C 0.995 177.570 176.600 -0.042 0.000 1.008 255 E CA 0.574 56.954 56.400 -0.034 0.000 0.852 255 E CB -0.259 29.428 29.700 -0.021 0.000 0.783 255 E HN 0.133 nan 8.360 nan 0.000 0.505 256 N N 0.908 119.550 118.700 -0.097 0.000 2.230 256 N HA 0.011 4.752 4.740 0.000 0.000 0.202 256 N C 1.273 176.728 175.510 -0.092 0.000 1.119 256 N CA 0.160 53.131 53.050 -0.132 0.000 0.851 256 N CB 0.434 38.654 38.487 -0.445 0.000 0.990 256 N HN 0.076 nan 8.380 nan 0.000 0.497 257 K N 1.978 122.338 120.400 -0.066 0.000 2.001 257 K HA -0.088 4.232 4.320 0.000 0.000 0.214 257 K C 1.263 177.851 176.600 -0.019 0.000 1.050 257 K CA 1.525 57.787 56.287 -0.042 0.000 0.934 257 K CB -0.069 32.411 32.500 -0.033 0.000 0.718 257 K HN 0.160 nan 8.250 nan 0.000 0.443 258 E N -0.139 120.054 120.200 -0.011 0.000 2.515 258 E HA -0.114 4.236 4.350 0.000 0.000 0.201 258 E C 1.150 177.750 176.600 0.001 0.000 1.071 258 E CA 0.575 56.969 56.400 -0.010 0.000 0.880 258 E CB 0.080 29.775 29.700 -0.008 0.000 0.828 258 E HN 0.313 nan 8.360 nan 0.000 0.540 259 K N 0.386 120.809 120.400 0.038 0.000 2.426 259 K HA 0.075 4.395 4.320 0.000 0.000 0.193 259 K C 0.157 176.796 176.600 0.066 0.000 1.028 259 K CA 0.062 56.396 56.287 0.077 0.000 1.047 259 K CB 0.343 32.966 32.500 0.206 0.000 0.821 259 K HN 0.003 nan 8.250 nan 0.000 0.513 260 N N 0.739 119.460 118.700 0.035 0.000 2.405 260 N HA 0.165 4.905 4.740 0.000 0.000 0.299 260 N C 0.218 175.670 175.510 -0.098 0.000 1.075 260 N CA -0.214 52.838 53.050 0.004 0.000 0.884 260 N CB 1.823 40.332 38.487 0.037 0.000 1.194 260 N HN -0.061 nan 8.380 nan 0.000 0.491 261 R N 0.898 121.281 120.500 -0.194 0.000 2.080 261 R HA 0.080 4.420 4.340 0.000 0.000 0.222 261 R C -0.222 175.716 176.300 -0.602 0.000 1.107 261 R CA 1.257 57.074 56.100 -0.471 0.000 0.980 261 R CB 0.244 30.134 30.300 -0.684 0.000 0.879 261 R HN 0.528 nan 8.270 nan 0.000 0.439 262 Y N -1.464 118.828 120.300 -0.012 0.000 2.499 262 Y HA 0.141 4.691 4.550 0.001 0.000 0.347 262 Y C 0.942 176.838 175.900 -0.005 0.000 0.987 262 Y CA -1.110 56.984 58.100 -0.009 0.000 1.044 262 Y CB 1.675 40.128 38.460 -0.012 0.000 1.245 262 Y HN -0.262 nan 8.280 nan 0.000 0.461 263 V N -0.992 119.011 119.914 0.149 0.000 2.809 263 V HA -0.169 3.951 4.120 0.000 0.000 0.256 263 V C 1.171 177.309 176.094 0.074 0.000 1.080 263 V CA 2.051 64.400 62.300 0.081 0.000 1.102 263 V CB -0.370 31.487 31.823 0.056 0.000 0.705 263 V HN 0.939 nan 8.190 nan 0.000 0.475 264 N N 0.300 119.053 118.700 0.089 0.000 2.325 264 N HA 0.076 4.817 4.740 0.000 0.000 0.182 264 N C 0.571 176.105 175.510 0.039 0.000 1.088 264 N CA 0.181 53.261 53.050 0.051 0.000 0.879 264 N CB 0.137 38.641 38.487 0.028 0.000 0.983 264 N HN 0.462 nan 8.380 nan 0.000 0.471 265 I N 2.582 123.197 120.570 0.075 0.000 2.316 265 I HA 0.368 4.538 4.170 0.000 0.000 0.286 265 I C -0.332 175.804 176.117 0.033 0.000 1.107 265 I CA -0.437 60.892 61.300 0.047 0.000 1.219 265 I CB -0.066 38.000 38.000 0.111 0.000 1.455 265 I HN -0.016 nan 8.210 nan 0.000 0.498 266 L N 7.182 128.392 121.223 -0.022 0.000 2.341 266 L HA 0.639 4.979 4.340 0.000 0.000 0.267 266 L C -2.358 174.435 176.870 -0.128 0.000 1.009 266 L CA -1.775 53.055 54.840 -0.017 0.000 0.819 266 L CB 2.644 44.715 42.059 0.020 0.000 1.323 266 L HN 0.232 nan 8.230 nan 0.000 0.425 267 P HA 0.195 nan 4.420 nan 0.000 0.282 267 P C -1.427 175.832 177.300 -0.068 0.000 1.249 267 P CA -0.416 62.589 63.100 -0.159 0.000 0.806 267 P CB 0.712 32.361 31.700 -0.085 0.000 0.984 268 Y N 0.785 121.085 120.300 0.001 0.000 2.336 268 Y HA 0.012 4.562 4.550 0.000 0.000 0.331 268 Y C 1.961 177.876 175.900 0.025 0.000 1.211 268 Y CA 0.055 58.178 58.100 0.038 0.000 1.346 268 Y CB -0.216 38.284 38.460 0.067 0.000 1.271 268 Y HN 0.377 nan 8.280 nan 0.000 0.538 269 D N 0.293 120.869 120.400 0.293 0.000 2.123 269 D HA -0.217 4.423 4.640 0.000 0.000 0.196 269 D C 2.044 178.491 176.300 0.246 0.000 0.992 269 D CA 1.920 56.052 54.000 0.219 0.000 0.833 269 D CB -0.227 40.692 40.800 0.199 0.000 0.954 269 D HN 0.794 nan 8.370 nan 0.000 0.455 270 H N 0.293 119.474 119.070 0.186 0.000 2.423 270 H HA 0.038 4.594 4.556 0.000 0.000 0.297 270 H C 1.505 176.965 175.328 0.219 0.000 1.075 270 H CA 1.660 57.812 56.048 0.173 0.000 1.342 270 H CB -0.215 29.610 29.762 0.105 0.000 1.395 270 H HN 0.130 nan 8.280 nan 0.000 0.530 271 S N 0.790 116.276 115.700 -0.356 0.000 2.539 271 S HA 0.096 4.567 4.470 0.000 0.000 0.221 271 S C 1.046 175.678 174.600 0.054 0.000 0.987 271 S CA -0.710 57.420 58.200 -0.117 0.000 0.929 271 S CB 0.082 63.116 63.200 -0.277 0.000 0.832 271 S HN 0.551 nan 8.310 nan 0.000 0.492 272 R N 1.227 121.731 120.500 0.006 0.000 2.679 272 R HA 0.380 4.720 4.340 0.000 0.000 0.268 272 R C -0.750 175.482 176.300 -0.113 0.000 1.044 272 R CA -0.527 55.510 56.100 -0.105 0.000 1.105 272 R CB 0.146 30.373 30.300 -0.122 0.000 0.989 272 R HN 0.020 nan 8.270 nan 0.000 0.447 273 V N 4.427 124.125 119.914 -0.359 0.000 2.439 273 V HA 0.050 4.170 4.120 0.000 0.000 0.271 273 V C 0.534 176.518 176.094 -0.183 0.000 1.040 273 V CA -0.103 61.961 62.300 -0.394 0.000 1.002 273 V CB 0.223 31.657 31.823 -0.648 0.000 1.000 273 V HN 0.693 nan 8.190 nan 0.000 0.477 274 H N 5.520 124.590 119.070 -0.001 0.000 2.580 274 H HA 0.461 5.017 4.556 0.000 0.000 0.322 274 H C -0.412 174.926 175.328 0.015 0.000 1.082 274 H CA -0.439 55.626 56.048 0.028 0.000 1.383 274 H CB 1.539 31.350 29.762 0.081 0.000 1.450 274 H HN 0.444 nan 8.280 nan 0.000 0.505 275 L N 2.224 123.502 121.223 0.092 0.000 2.325 275 L HA 0.211 4.552 4.340 0.000 0.000 0.278 275 L C 0.633 177.561 176.870 0.097 0.000 1.023 275 L CA -0.828 54.051 54.840 0.066 0.000 0.811 275 L CB 1.541 43.608 42.059 0.015 0.000 1.249 275 L HN 0.545 nan 8.230 nan 0.000 0.431 276 T N 3.136 117.745 114.554 0.093 0.000 2.784 276 T HA 0.126 4.476 4.350 0.000 0.000 0.291 276 T C -2.284 172.461 174.700 0.076 0.000 0.942 276 T CA -0.688 61.464 62.100 0.087 0.000 1.161 276 T CB 0.140 69.060 68.868 0.087 0.000 0.885 276 T HN 0.302 nan 8.240 nan 0.000 0.534 277 P HA 0.065 nan 4.420 nan 0.000 0.261 277 P C -0.348 176.983 177.300 0.052 0.000 1.183 277 P CA -0.219 62.919 63.100 0.064 0.000 0.761 277 P CB 0.290 32.028 31.700 0.063 0.000 0.785 278 V N 4.021 123.963 119.914 0.048 0.000 2.572 278 V HA -0.021 4.099 4.120 0.000 0.000 0.291 278 V C 1.036 177.150 176.094 0.032 0.000 1.039 278 V CA -0.071 62.252 62.300 0.038 0.000 1.055 278 V CB 0.098 31.943 31.823 0.036 0.000 0.969 278 V HN 0.580 nan 8.190 nan 0.000 0.482 279 E N 3.593 123.809 120.200 0.026 0.000 2.480 279 E HA 0.252 4.602 4.350 0.000 0.000 0.258 279 E C 1.247 177.858 176.600 0.019 0.000 0.984 279 E CA 0.888 57.301 56.400 0.022 0.000 0.930 279 E CB 0.056 29.766 29.700 0.017 0.000 0.936 279 E HN 1.023 nan 8.360 nan 0.000 0.466 280 G N 2.784 111.595 108.800 0.019 0.000 2.195 280 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 280 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 280 G C -0.000 174.911 174.900 0.019 0.000 0.984 280 G CA 0.097 45.206 45.100 0.016 0.000 0.633 280 G HN 0.534 nan 8.290 nan 0.000 0.525 281 V N 2.233 122.162 119.914 0.025 0.000 2.289 281 V HA 0.422 4.542 4.120 0.000 0.000 0.272 281 V C -1.918 174.196 176.094 0.034 0.000 1.026 281 V CA -1.548 60.769 62.300 0.029 0.000 0.807 281 V CB 1.477 33.319 31.823 0.033 0.000 1.044 281 V HN 0.108 nan 8.190 nan 0.000 0.443 282 P HA 0.227 nan 4.420 nan 0.000 0.269 282 P C 0.403 177.727 177.300 0.040 0.000 1.215 282 P CA 0.230 63.350 63.100 0.033 0.000 0.780 282 P CB 0.346 32.061 31.700 0.025 0.000 0.898 283 D N -0.373 120.056 120.400 0.049 0.000 3.046 283 D HA -0.155 4.486 4.640 0.000 0.000 0.210 283 D C 0.609 176.963 176.300 0.090 0.000 1.124 283 D CA 1.527 55.564 54.000 0.062 0.000 0.986 283 D CB -1.459 39.363 40.800 0.037 0.000 1.118 283 D HN 0.541 nan 8.370 nan 0.000 0.416 284 S N 0.265 116.010 115.700 0.075 0.000 2.603 284 S HA -0.090 4.380 4.470 0.000 0.000 0.229 284 S C 1.323 175.966 174.600 0.073 0.000 0.972 284 S CA 0.790 59.033 58.200 0.073 0.000 0.935 284 S CB 0.097 63.331 63.200 0.057 0.000 0.769 284 S HN 0.424 nan 8.310 nan 0.000 0.536 285 D N -0.250 120.205 120.400 0.092 0.000 2.347 285 D HA -0.081 4.559 4.640 0.000 0.000 0.213 285 D C 0.343 176.677 176.300 0.056 0.000 0.985 285 D CA -0.106 53.948 54.000 0.090 0.000 0.879 285 D CB -0.279 40.598 40.800 0.129 0.000 0.919 285 D HN 0.552 nan 8.370 nan 0.000 0.526 286 Y N 0.917 121.192 120.300 -0.043 0.000 2.310 286 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 286 Y C -0.660 175.195 175.900 -0.074 0.000 1.151 286 Y CA -0.958 57.093 58.100 -0.082 0.000 1.195 286 Y CB 0.941 39.361 38.460 -0.066 0.000 1.210 286 Y HN -0.078 nan 8.280 nan 0.000 0.483 287 I N 5.540 125.368 120.570 -1.236 0.000 2.753 287 I HA 0.186 4.356 4.170 0.000 0.000 0.291 287 I C -1.564 173.910 176.117 -1.072 0.000 1.425 287 I CA -0.748 60.004 61.300 -0.914 0.000 1.039 287 I CB 1.476 39.218 38.000 -0.429 0.000 1.349 287 I HN 0.680 nan 8.210 nan 0.000 0.430 288 N N 6.262 124.554 118.700 -0.681 0.000 2.434 288 N HA 0.538 5.278 4.740 0.000 0.000 0.273 288 N C -1.049 174.300 175.510 -0.268 0.000 1.210 288 N CA 0.489 53.329 53.050 -0.351 0.000 0.992 288 N CB 0.315 38.735 38.487 -0.113 0.000 1.355 288 N HN 0.703 nan 8.380 nan 0.000 0.495 289 A N 1.692 124.334 122.820 -0.296 0.000 2.599 289 A HA 0.655 4.976 4.320 0.000 0.000 0.294 289 A C -1.183 176.229 177.584 -0.285 0.000 1.055 289 A CA -0.673 51.209 52.037 -0.258 0.000 0.683 289 A CB 0.960 19.786 19.000 -0.290 0.000 1.278 289 A HN 0.376 nan 8.150 nan 0.000 0.412 290 S N -0.078 115.472 115.700 -0.251 0.000 2.546 290 S HA 0.745 5.216 4.470 0.000 0.000 0.274 290 S C -1.124 173.367 174.600 -0.182 0.000 1.121 290 S CA -0.446 57.619 58.200 -0.225 0.000 0.887 290 S CB 0.918 64.038 63.200 -0.134 0.000 1.094 290 S HN 0.522 nan 8.310 nan 0.000 0.474 291 F N 2.263 122.203 119.950 -0.016 0.000 2.456 291 F HA 0.423 4.951 4.527 0.000 0.000 0.358 291 F C 0.346 176.172 175.800 0.044 0.000 1.095 291 F CA -0.352 57.660 58.000 0.021 0.000 1.216 291 F CB 0.395 39.404 39.000 0.015 0.000 1.125 291 F HN 0.243 nan 8.300 nan 0.000 0.549 292 I N 3.061 123.813 120.570 0.304 0.000 2.608 292 I HA 0.241 4.411 4.170 0.000 0.000 0.295 292 I C -0.238 176.058 176.117 0.298 0.000 1.049 292 I CA -0.963 60.489 61.300 0.253 0.000 1.063 292 I CB 1.811 39.959 38.000 0.246 0.000 1.248 292 I HN 0.561 nan 8.210 nan 0.000 0.424 293 N N 2.295 121.129 118.700 0.224 0.000 2.524 293 N HA 0.497 5.238 4.740 0.000 0.000 0.283 293 N C 0.202 175.974 175.510 0.436 0.000 1.142 293 N CA -0.307 52.879 53.050 0.226 0.000 0.984 293 N CB 1.975 40.538 38.487 0.127 0.000 1.155 293 N HN 0.808 nan 8.380 nan 0.000 0.467 294 G N 0.009 109.008 108.800 0.333 0.000 2.557 294 G HA2 0.040 4.001 3.960 0.000 0.000 0.302 294 G HA3 0.040 4.001 3.960 0.000 0.000 0.302 294 G C 0.355 175.463 174.900 0.348 0.000 1.311 294 G CA -0.211 45.125 45.100 0.393 0.000 1.030 294 G HN 0.661 nan 8.290 nan 0.000 0.509 295 Y N 0.109 120.439 120.300 0.051 0.000 2.070 295 Y HA -0.162 4.389 4.550 0.001 0.000 0.280 295 Y C 2.202 178.129 175.900 0.045 0.000 1.148 295 Y CA 2.617 60.711 58.100 -0.011 0.000 1.125 295 Y CB 0.236 38.599 38.460 -0.162 0.000 0.975 295 Y HN 0.412 nan 8.280 nan 0.000 0.492 296 Q N 0.987 120.628 119.800 -0.264 0.000 2.211 296 Q HA 0.213 4.553 4.340 0.000 0.000 0.301 296 Q C -1.137 174.772 176.000 -0.152 0.000 0.884 296 Q CA -0.088 55.508 55.803 -0.344 0.000 1.115 296 Q CB 0.348 28.871 28.738 -0.358 0.000 1.217 296 Q HN 0.677 nan 8.270 nan 0.000 0.451 297 E N 1.055 121.201 120.200 -0.090 0.000 2.307 297 E HA 0.227 4.577 4.350 0.000 0.000 0.280 297 E C -1.618 174.953 176.600 -0.049 0.000 0.900 297 E CA -0.354 55.994 56.400 -0.086 0.000 0.790 297 E CB 1.765 31.390 29.700 -0.124 0.000 1.261 297 E HN 0.201 nan 8.360 nan 0.000 0.405 298 K N 3.456 123.822 120.400 -0.057 0.000 2.368 298 K HA 0.122 4.442 4.320 0.000 0.000 0.282 298 K C -0.343 176.221 176.600 -0.062 0.000 1.035 298 K CA 0.366 56.628 56.287 -0.042 0.000 0.973 298 K CB 0.109 32.574 32.500 -0.059 0.000 0.957 298 K HN 0.714 nan 8.250 nan 0.000 0.474 299 N N 2.285 120.974 118.700 -0.017 0.000 2.740 299 N HA -0.237 4.504 4.740 0.000 0.000 0.248 299 N C 0.377 175.890 175.510 0.005 0.000 1.062 299 N CA 0.876 53.927 53.050 0.003 0.000 0.704 299 N CB -0.515 37.838 38.487 -0.223 0.000 0.968 299 N HN 0.688 nan 8.380 nan 0.000 0.547 300 K N -0.180 120.183 120.400 -0.062 0.000 2.057 300 K HA -0.038 4.283 4.320 0.000 0.000 0.206 300 K C 0.033 176.428 176.600 -0.342 0.000 1.050 300 K CA 1.108 57.215 56.287 -0.298 0.000 0.935 300 K CB 0.161 32.332 32.500 -0.549 0.000 0.715 300 K HN 0.226 nan 8.250 nan 0.000 0.439 301 F N 0.117 120.145 119.950 0.129 0.000 2.557 301 F HA 0.461 4.988 4.527 0.001 0.000 0.336 301 F C 0.039 175.914 175.800 0.125 0.000 1.058 301 F CA -1.077 56.996 58.000 0.123 0.000 0.988 301 F CB 1.154 40.234 39.000 0.133 0.000 1.275 301 F HN -0.242 nan 8.300 nan 0.000 0.488 302 I N 1.653 122.389 120.570 0.276 0.000 2.493 302 I HA 0.352 4.522 4.170 0.000 0.000 0.279 302 I C -0.742 175.397 176.117 0.037 0.000 1.045 302 I CA -0.730 60.599 61.300 0.048 0.000 1.106 302 I CB 1.309 39.251 38.000 -0.098 0.000 1.216 302 I HN 0.662 nan 8.210 nan 0.000 0.459 303 A N 5.666 128.495 122.820 0.015 0.000 2.395 303 A HA 0.746 5.066 4.320 0.000 0.000 0.286 303 A C 0.182 177.738 177.584 -0.047 0.000 1.193 303 A CA -0.063 51.970 52.037 -0.007 0.000 0.852 303 A CB 0.098 19.087 19.000 -0.018 0.000 1.118 303 A HN 0.742 nan 8.150 nan 0.000 0.524 304 A N 2.512 125.329 122.820 -0.005 0.000 2.380 304 A HA 0.662 4.982 4.320 0.000 0.000 0.315 304 A C -0.055 177.532 177.584 0.005 0.000 1.101 304 A CA -0.680 51.347 52.037 -0.017 0.000 0.771 304 A CB 0.791 19.804 19.000 0.022 0.000 1.287 304 A HN 0.905 nan 8.150 nan 0.000 0.436 305 Q N 1.151 120.916 119.800 -0.058 0.000 2.327 305 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 305 Q C 0.464 176.357 176.000 -0.180 0.000 0.952 305 Q CA -0.122 55.636 55.803 -0.074 0.000 0.884 305 Q CB 0.814 29.497 28.738 -0.091 0.000 1.224 305 Q HN 0.943 nan 8.270 nan 0.000 0.422 306 G N 4.608 113.328 108.800 -0.133 0.000 2.340 306 G HA2 0.168 4.129 3.960 0.000 0.000 0.245 306 G HA3 0.168 4.129 3.960 0.000 0.000 0.245 306 G C -2.293 172.366 174.900 -0.400 0.000 1.294 306 G CA -0.824 44.115 45.100 -0.268 0.000 0.896 306 G HN 0.602 nan 8.290 nan 0.000 0.522 307 P HA 0.128 nan 4.420 nan 0.000 0.269 307 P C -0.250 176.891 177.300 -0.266 0.000 1.209 307 P CA 0.094 62.894 63.100 -0.500 0.000 0.776 307 P CB 1.380 32.621 31.700 -0.765 0.000 0.876 308 K N 1.403 121.695 120.400 -0.180 0.000 2.132 308 K HA 0.170 4.491 4.320 0.000 0.000 0.241 308 K C 1.611 178.167 176.600 -0.074 0.000 1.000 308 K CA -0.695 55.521 56.287 -0.118 0.000 0.911 308 K CB 0.638 33.076 32.500 -0.103 0.000 1.093 308 K HN 0.316 nan 8.250 nan 0.000 0.460 309 E N 1.509 121.681 120.200 -0.046 0.000 2.130 309 E HA -0.226 4.124 4.350 0.000 0.000 0.196 309 E C 1.140 177.753 176.600 0.021 0.000 0.998 309 E CA 1.649 58.045 56.400 -0.006 0.000 0.806 309 E CB 0.050 29.744 29.700 -0.010 0.000 0.738 309 E HN 0.545 nan 8.360 nan 0.000 0.459 310 E N -0.202 119.999 120.200 0.002 0.000 2.358 310 E HA -0.054 4.296 4.350 0.000 0.000 0.195 310 E C 1.260 177.875 176.600 0.025 0.000 1.010 310 E CA 1.216 57.628 56.400 0.019 0.000 0.856 310 E CB 0.085 29.789 29.700 0.007 0.000 0.795 310 E HN 0.248 nan 8.360 nan 0.000 0.504 311 T N -2.926 111.627 114.554 -0.002 0.000 3.132 311 T HA 0.196 4.546 4.350 0.000 0.000 0.274 311 T C 1.567 176.268 174.700 0.001 0.000 1.011 311 T CA -0.308 61.788 62.100 -0.008 0.000 0.899 311 T CB 0.321 69.156 68.868 -0.054 0.000 1.089 311 T HN -0.118 nan 8.240 nan 0.000 0.543 312 V N 2.531 122.469 119.914 0.040 0.000 2.343 312 V HA -0.173 3.947 4.120 0.000 0.000 0.247 312 V C 2.530 178.760 176.094 0.227 0.000 1.051 312 V CA 1.822 64.172 62.300 0.082 0.000 1.036 312 V CB -0.648 31.287 31.823 0.188 0.000 0.654 312 V HN 0.488 nan 8.190 nan 0.000 0.451 313 N N 0.389 119.248 118.700 0.264 0.000 2.120 313 N HA -0.146 4.595 4.740 0.000 0.000 0.188 313 N C 1.546 177.179 175.510 0.205 0.000 1.024 313 N CA 1.567 54.794 53.050 0.295 0.000 0.852 313 N CB -0.515 38.103 38.487 0.219 0.000 1.003 313 N HN 0.467 nan 8.380 nan 0.000 0.424 314 D N 0.081 120.552 120.400 0.119 0.000 2.144 314 D HA -0.127 4.513 4.640 0.000 0.000 0.199 314 D C 1.729 178.036 176.300 0.012 0.000 0.984 314 D CA 0.479 54.511 54.000 0.053 0.000 0.834 314 D CB -0.447 40.358 40.800 0.009 0.000 0.955 314 D HN 0.178 nan 8.370 nan 0.000 0.465 315 F N -0.042 119.794 119.950 -0.189 0.000 2.095 315 F HA -0.163 4.364 4.527 0.000 0.000 0.298 315 F C 2.053 177.642 175.800 -0.350 0.000 1.104 315 F CA 1.454 59.221 58.000 -0.387 0.000 1.232 315 F CB -0.507 38.107 39.000 -0.642 0.000 0.987 315 F HN -0.024 nan 8.300 nan 0.000 0.475 316 W N 0.480 121.758 121.300 -0.036 0.000 2.402 316 W HA -0.082 4.578 4.660 0.001 0.000 0.286 316 W C 2.601 179.108 176.519 -0.022 0.000 1.221 316 W CA 0.889 58.201 57.345 -0.055 0.000 1.257 316 W CB -0.283 29.193 29.460 0.027 0.000 1.120 316 W HN -0.164 nan 8.180 nan 0.000 0.551 317 R N -0.210 120.408 120.500 0.196 0.000 2.092 317 R HA -0.164 4.177 4.340 0.000 0.000 0.231 317 R C 2.230 178.595 176.300 0.108 0.000 1.119 317 R CA 1.529 57.726 56.100 0.161 0.000 0.970 317 R CB -0.682 29.680 30.300 0.104 0.000 0.864 317 R HN 0.281 nan 8.270 nan 0.000 0.440 318 M N 0.744 120.310 119.600 -0.056 0.000 2.086 318 M HA -0.178 4.302 4.480 0.000 0.000 0.261 318 M C 1.855 178.080 176.300 -0.125 0.000 1.067 318 M CA 1.669 56.881 55.300 -0.145 0.000 1.116 318 M CB -0.010 32.387 32.600 -0.337 0.000 1.348 318 M HN 0.042 nan 8.290 nan 0.000 0.407 319 I N -0.096 120.356 120.570 -0.196 0.000 2.151 319 I HA -0.365 3.805 4.170 0.000 0.000 0.243 319 I C 2.414 178.605 176.117 0.122 0.000 1.080 319 I CA 1.722 62.969 61.300 -0.088 0.000 1.339 319 I CB -1.873 36.105 38.000 -0.036 0.000 1.039 319 I HN 0.682 nan 8.210 nan 0.000 0.409 320 W N 2.319 123.654 121.300 0.058 0.000 2.380 320 W HA -0.188 4.472 4.660 0.000 0.000 0.317 320 W C 2.440 178.984 176.519 0.042 0.000 1.196 320 W CA 1.523 58.912 57.345 0.074 0.000 1.307 320 W CB -0.217 29.297 29.460 0.090 0.000 1.157 320 W HN 0.237 nan 8.180 nan 0.000 0.483 321 E N -0.157 120.157 120.200 0.190 0.000 2.085 321 E HA -0.276 4.074 4.350 0.000 0.000 0.194 321 E C 1.963 178.555 176.600 -0.012 0.000 0.994 321 E CA 1.258 57.706 56.400 0.080 0.000 0.801 321 E CB -0.361 29.414 29.700 0.125 0.000 0.743 321 E HN 0.263 nan 8.360 nan 0.000 0.453 322 Q N 0.207 120.002 119.800 -0.008 0.000 2.444 322 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 322 Q C 0.223 176.196 176.000 -0.046 0.000 0.948 322 Q CA 0.086 55.890 55.803 0.002 0.000 0.946 322 Q CB -0.180 28.570 28.738 0.020 0.000 1.027 322 Q HN 0.390 nan 8.270 nan 0.000 0.513 323 N N 0.951 119.579 118.700 -0.121 0.000 2.735 323 N HA -0.138 4.602 4.740 0.000 0.000 0.248 323 N C -1.015 174.450 175.510 -0.074 0.000 1.083 323 N CA 0.194 53.147 53.050 -0.162 0.000 0.703 323 N CB -0.479 37.917 38.487 -0.151 0.000 1.005 323 N HN 0.109 nan 8.380 nan 0.000 0.550 324 T N 0.171 114.701 114.554 -0.039 0.000 2.916 324 T HA 0.361 4.711 4.350 0.000 0.000 0.303 324 T C 1.306 176.030 174.700 0.039 0.000 1.025 324 T CA 0.360 62.460 62.100 -0.001 0.000 1.142 324 T CB 1.599 70.454 68.868 -0.021 0.000 0.947 324 T HN 0.422 nan 8.240 nan 0.000 0.544 325 A N 2.808 125.662 122.820 0.057 0.000 2.138 325 A HA 0.365 4.685 4.320 0.000 0.000 0.203 325 A C 0.973 178.638 177.584 0.134 0.000 1.286 325 A CA 0.035 52.126 52.037 0.090 0.000 0.929 325 A CB 0.565 19.604 19.000 0.065 0.000 0.975 325 A HN 0.674 nan 8.150 nan 0.000 0.480 326 T N 0.693 115.328 114.554 0.135 0.000 2.848 326 T HA 0.637 4.988 4.350 0.000 0.000 0.285 326 T C -0.795 174.017 174.700 0.186 0.000 0.995 326 T CA -0.082 62.136 62.100 0.197 0.000 0.970 326 T CB 1.495 70.497 68.868 0.223 0.000 0.976 326 T HN 0.184 nan 8.240 nan 0.000 0.441 327 I N 2.608 123.315 120.570 0.227 0.000 2.433 327 I HA 0.498 4.669 4.170 0.000 0.000 0.292 327 I C -0.645 175.605 176.117 0.221 0.000 1.001 327 I CA -1.143 60.284 61.300 0.212 0.000 1.119 327 I CB 1.995 40.152 38.000 0.261 0.000 1.289 327 I HN 0.257 nan 8.210 nan 0.000 0.438 328 V N 7.093 127.071 119.914 0.106 0.000 2.334 328 V HA 0.359 4.479 4.120 0.000 0.000 0.281 328 V C -0.105 175.902 176.094 -0.145 0.000 1.016 328 V CA -0.453 61.834 62.300 -0.021 0.000 0.832 328 V CB 1.548 33.121 31.823 -0.416 0.000 0.999 328 V HN 0.699 nan 8.190 nan 0.000 0.439 329 M N 6.237 125.781 119.600 -0.093 0.000 2.044 329 M HA 0.464 4.944 4.480 0.000 0.000 0.333 329 M C -0.940 175.260 176.300 -0.167 0.000 1.004 329 M CA -0.403 54.647 55.300 -0.416 0.000 0.954 329 M CB 1.167 33.518 32.600 -0.414 0.000 1.468 329 M HN 0.413 nan 8.290 nan 0.000 0.414 330 V N 4.604 124.369 119.914 -0.248 0.000 2.306 330 V HA 0.392 4.512 4.120 0.000 0.000 0.286 330 V C -0.571 175.467 176.094 -0.093 0.000 1.404 330 V CA -0.048 62.184 62.300 -0.112 0.000 1.467 330 V CB -0.382 31.281 31.823 -0.266 0.000 1.459 330 V HN 0.957 nan 8.190 nan 0.000 0.518 331 T N 0.413 114.982 114.554 0.024 0.000 2.957 331 T HA 0.313 4.663 4.350 0.000 0.000 0.336 331 T C -0.824 174.018 174.700 0.236 0.000 1.462 331 T CA -0.783 61.354 62.100 0.063 0.000 1.073 331 T CB 1.866 70.732 68.868 -0.003 0.000 1.319 331 T HN 0.237 nan 8.240 nan 0.000 0.485 332 N N 1.375 120.194 118.700 0.198 0.000 2.498 332 N HA 0.385 5.125 4.740 0.000 0.000 0.287 332 N C 1.382 176.991 175.510 0.165 0.000 1.097 332 N CA -0.604 52.583 53.050 0.229 0.000 0.973 332 N CB 1.429 39.983 38.487 0.112 0.000 1.153 332 N HN 0.511 nan 8.380 nan 0.000 0.472 333 L N 0.526 121.858 121.223 0.182 0.000 2.189 333 L HA -0.110 4.230 4.340 0.000 0.000 0.214 333 L C 0.893 177.786 176.870 0.037 0.000 1.097 333 L CA 1.377 56.271 54.840 0.091 0.000 0.764 333 L CB -0.148 41.942 42.059 0.051 0.000 0.900 333 L HN 0.382 nan 8.230 nan 0.000 0.436 334 K N -0.312 120.111 120.400 0.038 0.000 2.498 334 K HA 0.402 4.722 4.320 0.000 0.000 0.254 334 K C -1.112 175.497 176.600 0.014 0.000 0.933 334 K CA -0.481 55.815 56.287 0.015 0.000 0.806 334 K CB 1.961 34.462 32.500 0.003 0.000 1.301 334 K HN -0.151 nan 8.250 nan 0.000 0.432 335 E N 2.722 122.923 120.200 0.002 0.000 2.255 335 E HA 0.275 4.625 4.350 0.000 0.000 0.256 335 E C -1.058 175.536 176.600 -0.010 0.000 0.887 335 E CA -0.559 55.834 56.400 -0.012 0.000 0.782 335 E CB 1.395 31.072 29.700 -0.038 0.000 1.214 335 E HN 0.488 nan 8.360 nan 0.000 0.417 336 R N 3.386 123.888 120.500 0.002 0.000 3.267 336 R HA -0.218 4.122 4.340 0.000 0.000 0.254 336 R C -0.224 176.084 176.300 0.014 0.000 0.993 336 R CA 0.392 56.503 56.100 0.018 0.000 0.670 336 R CB -1.182 29.134 30.300 0.028 0.000 1.125 336 R HN 0.751 nan 8.270 nan 0.000 0.434 337 K N -2.287 118.118 120.400 0.008 0.000 3.572 337 K HA -0.217 4.104 4.320 0.000 0.000 0.306 337 K C -0.259 176.341 176.600 -0.000 0.000 1.286 337 K CA 1.878 58.167 56.287 0.003 0.000 1.010 337 K CB -0.832 31.672 32.500 0.006 0.000 1.268 337 K HN 0.665 nan 8.250 nan 0.000 0.438 338 E N 0.731 120.932 120.200 0.002 0.000 2.115 338 E HA 0.225 4.576 4.350 0.000 0.000 0.282 338 E C -0.276 176.321 176.600 -0.005 0.000 0.987 338 E CA -0.468 55.932 56.400 -0.000 0.000 0.797 338 E CB 0.887 30.591 29.700 0.008 0.000 1.086 338 E HN 0.092 nan 8.360 nan 0.000 0.397 339 C N 3.788 123.079 119.300 -0.014 0.000 2.651 339 C HA 0.022 4.482 4.460 0.000 0.000 0.410 339 C C 1.702 176.681 174.990 -0.018 0.000 1.372 339 C CA 0.007 59.013 59.018 -0.021 0.000 1.707 339 C CB -0.448 27.270 27.740 -0.038 0.000 2.501 339 C HN 0.843 nan 8.230 nan 0.000 0.598 340 K N 1.179 121.576 120.400 -0.005 0.000 2.284 340 K HA 0.177 4.498 4.320 0.000 0.000 0.198 340 K C 0.242 176.840 176.600 -0.004 0.000 1.048 340 K CA 0.540 56.830 56.287 0.006 0.000 0.987 340 K CB 0.209 32.721 32.500 0.021 0.000 0.800 340 K HN 0.795 nan 8.250 nan 0.000 0.486 341 C N 0.061 119.358 119.300 -0.005 0.000 3.006 341 C HA 0.744 5.204 4.460 0.000 0.000 0.359 341 C C -1.154 173.813 174.990 -0.037 0.000 1.103 341 C CA -1.131 57.882 59.018 -0.008 0.000 1.286 341 C CB 0.660 28.448 27.740 0.079 0.000 1.694 341 C HN 0.398 nan 8.230 nan 0.000 0.511 342 A N 4.234 127.011 122.820 -0.070 0.000 2.450 342 A HA 0.438 4.758 4.320 0.000 0.000 0.255 342 A C 0.160 177.667 177.584 -0.128 0.000 1.096 342 A CA 0.080 52.059 52.037 -0.096 0.000 0.778 342 A CB 0.220 19.169 19.000 -0.086 0.000 1.031 342 A HN 0.944 nan 8.150 nan 0.000 0.494 343 Q N 2.250 121.869 119.800 -0.301 0.000 2.325 343 Q HA 0.127 4.467 4.340 0.000 0.000 0.256 343 Q C -0.398 175.310 176.000 -0.487 0.000 1.142 343 Q CA 0.030 55.401 55.803 -0.719 0.000 0.902 343 Q CB -0.074 28.138 28.738 -0.877 0.000 1.350 343 Q HN 0.833 nan 8.270 nan 0.000 0.449 344 Y N 2.469 122.627 120.300 -0.237 0.000 2.470 344 Y HA 0.252 4.802 4.550 0.000 0.000 0.302 344 Y C -0.958 175.029 175.900 0.145 0.000 1.194 344 Y CA -1.168 56.887 58.100 -0.075 0.000 1.271 344 Y CB -0.532 37.802 38.460 -0.211 0.000 1.092 344 Y HN 0.426 nan 8.280 nan 0.000 0.513 345 W N -0.038 121.173 121.300 -0.148 0.000 3.138 345 W HA 0.760 5.420 4.660 0.000 0.000 0.331 345 W C -3.245 173.338 176.519 0.106 0.000 1.166 345 W CA -3.117 54.203 57.345 -0.042 0.000 1.212 345 W CB 0.760 30.040 29.460 -0.300 0.000 1.399 345 W HN -0.284 nan 8.180 nan 0.000 0.514 346 P HA 0.059 nan 4.420 nan 0.000 0.274 346 P C 0.220 177.675 177.300 0.260 0.000 1.237 346 P CA 0.194 63.393 63.100 0.166 0.000 0.793 346 P CB 1.688 33.524 31.700 0.226 0.000 0.977 347 D N -0.214 120.259 120.400 0.122 0.000 2.117 347 D HA -0.082 4.559 4.640 0.000 0.000 0.198 347 D C 0.855 177.277 176.300 0.203 0.000 0.982 347 D CA 1.651 55.754 54.000 0.171 0.000 0.828 347 D CB 0.562 41.402 40.800 0.066 0.000 0.967 347 D HN 0.469 nan 8.370 nan 0.000 0.464 348 Q N -1.836 118.061 119.800 0.161 0.000 2.578 348 Q HA 0.426 4.766 4.340 0.000 0.000 0.284 348 Q C -0.502 175.579 176.000 0.135 0.000 0.960 348 Q CA -0.041 55.851 55.803 0.148 0.000 0.809 348 Q CB 2.005 30.804 28.738 0.101 0.000 1.462 348 Q HN 0.215 nan 8.270 nan 0.000 0.392 349 G N 0.310 109.189 108.800 0.131 0.000 2.508 349 G HA2 -0.177 3.784 3.960 0.000 0.000 0.220 349 G HA3 -0.177 3.784 3.960 0.000 0.000 0.220 349 G C -1.057 173.931 174.900 0.146 0.000 1.287 349 G CA -0.358 44.813 45.100 0.118 0.000 0.916 349 G HN 1.202 nan 8.290 nan 0.000 0.574 350 C N 0.230 119.613 119.300 0.140 0.000 2.802 350 C HA 0.947 5.407 4.460 0.000 0.000 0.307 350 C C -1.109 174.000 174.990 0.199 0.000 1.222 350 C CA -0.084 59.015 59.018 0.135 0.000 1.580 350 C CB 1.504 29.277 27.740 0.055 0.000 2.119 350 C HN 1.351 nan 8.230 nan 0.000 0.479 351 W N 3.581 124.817 121.300 -0.107 0.000 3.425 351 W HA 0.388 5.048 4.660 0.001 0.000 0.318 351 W C -1.414 174.896 176.519 -0.348 0.000 1.201 351 W CA -0.266 56.923 57.345 -0.260 0.000 1.212 351 W CB 1.995 31.227 29.460 -0.379 0.000 1.355 351 W HN 0.683 nan 8.180 nan 0.000 0.515 352 T N 5.231 119.206 114.554 -0.965 0.000 2.738 352 T HA 0.258 4.608 4.350 0.000 0.000 0.298 352 T C -0.795 173.550 174.700 -0.592 0.000 0.962 352 T CA 0.043 61.767 62.100 -0.627 0.000 0.972 352 T CB 0.072 68.628 68.868 -0.520 0.000 0.928 352 T HN 0.153 nan 8.240 nan 0.000 0.474 353 Y N 3.064 123.283 120.300 -0.136 0.000 2.595 353 Y HA 0.453 5.003 4.550 0.001 0.000 0.347 353 Y C 1.515 177.420 175.900 0.008 0.000 1.025 353 Y CA 0.288 58.421 58.100 0.055 0.000 1.295 353 Y CB 0.171 38.724 38.460 0.156 0.000 1.147 353 Y HN 1.032 nan 8.280 nan 0.000 0.515 354 G N 3.059 111.907 108.800 0.080 0.000 2.595 354 G HA2 -0.466 3.495 3.960 0.000 0.000 0.297 354 G HA3 -0.466 3.495 3.960 0.000 0.000 0.297 354 G C 0.821 175.693 174.900 -0.047 0.000 1.181 354 G CA 0.750 45.872 45.100 0.037 0.000 0.963 354 G HN 0.609 nan 8.290 nan 0.000 0.541 355 N N 0.221 118.892 118.700 -0.048 0.000 2.214 355 N HA 0.386 5.126 4.740 0.000 0.000 0.214 355 N C -0.282 175.111 175.510 -0.195 0.000 1.132 355 N CA 0.749 53.727 53.050 -0.121 0.000 0.856 355 N CB 0.520 38.941 38.487 -0.109 0.000 1.020 355 N HN 0.566 nan 8.380 nan 0.000 0.509 356 V N 1.702 121.528 119.914 -0.148 0.000 2.350 356 V HA 0.426 4.546 4.120 0.000 0.000 0.285 356 V C 0.078 176.047 176.094 -0.210 0.000 1.014 356 V CA -0.862 61.306 62.300 -0.220 0.000 0.831 356 V CB 1.255 33.009 31.823 -0.115 0.000 1.000 356 V HN 0.096 nan 8.190 nan 0.000 0.433 357 R N 3.276 123.634 120.500 -0.238 0.000 2.298 357 R HA 0.602 4.942 4.340 0.000 0.000 0.310 357 R C -0.971 175.225 176.300 -0.173 0.000 1.068 357 R CA -0.331 55.654 56.100 -0.191 0.000 0.957 357 R CB 1.393 31.596 30.300 -0.162 0.000 1.003 357 R HN 0.518 nan 8.270 nan 0.000 0.454 358 V N 2.523 122.363 119.914 -0.122 0.000 2.487 358 V HA 0.338 4.458 4.120 0.000 0.000 0.298 358 V C -0.370 175.770 176.094 0.078 0.000 1.028 358 V CA -0.709 61.517 62.300 -0.124 0.000 0.860 358 V CB 1.739 33.348 31.823 -0.357 0.000 0.991 358 V HN 0.943 nan 8.190 nan 0.000 0.427 359 S N 3.294 119.080 115.700 0.144 0.000 2.526 359 S HA 0.756 5.227 4.470 0.000 0.000 0.293 359 S C -0.803 173.990 174.600 0.322 0.000 1.092 359 S CA -0.851 57.471 58.200 0.204 0.000 0.980 359 S CB 1.842 65.117 63.200 0.126 0.000 1.048 359 S HN 0.395 nan 8.310 nan 0.000 0.483 360 V N 2.841 122.950 119.914 0.324 0.000 2.455 360 V HA 0.296 4.417 4.120 0.000 0.000 0.273 360 V C 0.707 176.872 176.094 0.118 0.000 1.045 360 V CA -0.080 62.391 62.300 0.285 0.000 0.976 360 V CB 0.541 32.537 31.823 0.288 0.000 0.993 360 V HN 0.997 nan 8.190 nan 0.000 0.475 361 E N 1.918 122.137 120.200 0.033 0.000 2.389 361 E HA 0.180 4.530 4.350 0.000 0.000 0.199 361 E C 0.301 176.882 176.600 -0.031 0.000 0.978 361 E CA 0.450 56.856 56.400 0.009 0.000 0.912 361 E CB 0.414 30.122 29.700 0.013 0.000 0.907 361 E HN 0.835 nan 8.360 nan 0.000 0.494 362 D N -1.134 119.211 120.400 -0.092 0.000 2.722 362 D HA 0.168 4.808 4.640 0.000 0.000 0.231 362 D C -1.576 174.640 176.300 -0.140 0.000 1.218 362 D CA -0.344 53.602 54.000 -0.090 0.000 0.753 362 D CB 1.774 42.525 40.800 -0.081 0.000 1.471 362 D HN -0.242 nan 8.370 nan 0.000 0.455 363 V N 2.159 122.023 119.914 -0.084 0.000 2.488 363 V HA 0.398 4.518 4.120 0.000 0.000 0.293 363 V C -0.389 175.674 176.094 -0.052 0.000 1.027 363 V CA -0.446 61.807 62.300 -0.079 0.000 0.862 363 V CB 1.877 33.688 31.823 -0.020 0.000 1.008 363 V HN 0.586 nan 8.190 nan 0.000 0.428 364 T N 4.226 118.744 114.554 -0.059 0.000 2.893 364 T HA 0.359 4.709 4.350 0.000 0.000 0.324 364 T C -0.154 174.520 174.700 -0.043 0.000 1.082 364 T CA -0.331 61.745 62.100 -0.040 0.000 0.983 364 T CB 1.233 70.084 68.868 -0.028 0.000 1.005 364 T HN 0.305 nan 8.240 nan 0.000 0.475 365 V N 6.010 125.894 119.914 -0.048 0.000 2.387 365 V HA 0.222 4.342 4.120 0.000 0.000 0.260 365 V C 0.336 176.363 176.094 -0.112 0.000 1.054 365 V CA -0.251 62.006 62.300 -0.072 0.000 0.967 365 V CB -0.320 31.468 31.823 -0.057 0.000 1.036 365 V HN 0.641 nan 8.190 nan 0.000 0.481 366 L N 4.821 125.927 121.223 -0.195 0.000 2.970 366 L HA 0.406 4.747 4.340 0.000 0.000 0.214 366 L C 1.452 178.169 176.870 -0.255 0.000 1.317 366 L CA 0.312 54.986 54.840 -0.275 0.000 1.187 366 L CB 0.388 42.121 42.059 -0.543 0.000 2.155 366 L HN 0.296 nan 8.230 nan 0.000 0.554 367 V N -0.569 119.186 119.914 -0.264 0.000 2.374 367 V HA -0.077 4.044 4.120 0.000 0.000 0.241 367 V C 1.130 177.115 176.094 -0.180 0.000 1.034 367 V CA 1.479 63.676 62.300 -0.171 0.000 1.037 367 V CB -0.175 31.591 31.823 -0.094 0.000 0.682 367 V HN 0.708 nan 8.190 nan 0.000 0.463 368 D N -1.424 118.879 120.400 -0.162 0.000 2.360 368 D HA 0.148 4.789 4.640 0.000 0.000 0.210 368 D C -0.321 175.927 176.300 -0.086 0.000 1.047 368 D CA 0.431 54.373 54.000 -0.095 0.000 0.854 368 D CB 0.742 41.688 40.800 0.243 0.000 0.936 368 D HN 0.614 nan 8.370 nan 0.000 0.514 369 Y N -2.720 117.551 120.300 -0.048 0.000 2.677 369 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 369 Y C -1.073 174.868 175.900 0.067 0.000 1.196 369 Y CA -1.284 56.834 58.100 0.030 0.000 1.059 369 Y CB 0.642 39.330 38.460 0.379 0.000 1.315 369 Y HN -0.421 nan 8.280 nan 0.000 0.455 370 T N 2.075 116.748 114.554 0.199 0.000 2.824 370 T HA 0.611 4.961 4.350 0.000 0.000 0.282 370 T C -1.167 173.638 174.700 0.174 0.000 0.993 370 T CA -0.706 61.446 62.100 0.086 0.000 0.967 370 T CB 1.553 70.413 68.868 -0.013 0.000 0.960 370 T HN 0.598 nan 8.240 nan 0.000 0.441 371 V N 4.779 124.733 119.914 0.066 0.000 2.370 371 V HA 0.513 4.633 4.120 0.000 0.000 0.279 371 V C 0.148 176.110 176.094 -0.220 0.000 1.029 371 V CA -0.775 61.456 62.300 -0.115 0.000 0.870 371 V CB 1.066 32.805 31.823 -0.141 0.000 0.984 371 V HN 0.705 nan 8.190 nan 0.000 0.451 372 R N 4.054 124.342 120.500 -0.354 0.000 2.480 372 R HA 0.547 4.887 4.340 0.000 0.000 0.306 372 R C -0.934 174.899 176.300 -0.778 0.000 0.958 372 R CA -0.926 54.838 56.100 -0.559 0.000 0.861 372 R CB 2.205 32.093 30.300 -0.688 0.000 1.171 372 R HN 0.492 nan 8.270 nan 0.000 0.445 373 K N 3.398 123.398 120.400 -0.666 0.000 2.185 373 K HA 0.396 4.716 4.320 0.000 0.000 0.269 373 K C -0.739 175.530 176.600 -0.551 0.000 0.987 373 K CA -0.288 55.719 56.287 -0.467 0.000 0.865 373 K CB 1.091 33.463 32.500 -0.213 0.000 1.090 373 K HN 0.310 nan 8.250 nan 0.000 0.450 374 F N 0.431 120.433 119.950 0.086 0.000 2.532 374 F HA 0.272 4.799 4.527 0.000 0.000 0.321 374 F C 0.192 176.058 175.800 0.111 0.000 1.089 374 F CA -1.101 56.971 58.000 0.120 0.000 0.926 374 F CB 1.406 40.526 39.000 0.200 0.000 1.168 374 F HN 0.368 nan 8.300 nan 0.000 0.459 375 C N 6.777 126.246 119.300 0.281 0.000 2.239 375 C HA 0.779 5.239 4.460 0.000 0.000 0.323 375 C C -0.060 175.024 174.990 0.157 0.000 1.205 375 C CA -0.757 58.375 59.018 0.190 0.000 1.584 375 C CB -1.751 26.068 27.740 0.132 0.000 2.201 375 C HN 0.681 nan 8.230 nan 0.000 0.475 376 I N 3.942 124.625 120.570 0.188 0.000 2.525 376 I HA 0.695 4.865 4.170 0.000 0.000 0.301 376 I C -0.728 175.492 176.117 0.172 0.000 0.992 376 I CA -0.361 61.012 61.300 0.122 0.000 1.162 376 I CB 1.587 39.693 38.000 0.176 0.000 1.332 376 I HN 0.716 nan 8.210 nan 0.000 0.458 377 Q N 3.881 123.631 119.800 -0.084 0.000 2.377 377 Q HA 0.449 4.789 4.340 0.000 0.000 0.279 377 Q C -1.512 174.102 176.000 -0.643 0.000 1.049 377 Q CA -0.353 55.304 55.803 -0.244 0.000 0.825 377 Q CB 2.092 30.780 28.738 -0.083 0.000 1.401 377 Q HN 0.938 nan 8.270 nan 0.000 0.404 389 R N 0.734 121.390 120.500 0.260 0.000 2.621 389 R HA 0.547 4.887 4.340 0.000 0.000 0.284 389 R C -1.514 174.898 176.300 0.186 0.000 0.998 389 R CA -0.973 55.233 56.100 0.177 0.000 0.895 389 R CB 1.907 32.285 30.300 0.130 0.000 1.195 389 R HN 0.445 nan 8.270 nan 0.000 0.450 390 L N 5.177 126.483 121.223 0.139 0.000 2.255 390 L HA 0.473 4.814 4.340 0.000 0.000 0.289 390 L C -0.623 176.337 176.870 0.149 0.000 1.046 390 L CA -0.306 54.617 54.840 0.138 0.000 0.816 390 L CB 0.727 42.839 42.059 0.089 0.000 1.197 390 L HN 0.609 nan 8.230 nan 0.000 0.427 391 I N 1.046 121.747 120.570 0.219 0.000 2.525 391 I HA 0.673 4.843 4.170 0.000 0.000 0.301 391 I C -0.313 175.919 176.117 0.191 0.000 0.992 391 I CA -0.281 61.160 61.300 0.235 0.000 1.162 391 I CB 2.007 40.215 38.000 0.347 0.000 1.332 391 I HN 0.429 nan 8.210 nan 0.000 0.458 392 T N 4.632 119.258 114.554 0.120 0.000 2.779 392 T HA 0.296 4.647 4.350 0.000 0.000 0.280 392 T C -0.624 174.068 174.700 -0.014 0.000 0.987 392 T CA -0.385 61.688 62.100 -0.045 0.000 0.966 392 T CB 1.154 69.942 68.868 -0.135 0.000 0.933 392 T HN 0.710 nan 8.240 nan 0.000 0.442 393 Q N 3.149 122.888 119.800 -0.101 0.000 2.325 393 Q HA 0.424 4.764 4.340 0.000 0.000 0.262 393 Q C -1.525 174.391 176.000 -0.141 0.000 0.968 393 Q CA -0.636 55.183 55.803 0.027 0.000 0.877 393 Q CB 0.574 29.424 28.738 0.188 0.000 1.253 393 Q HN 0.549 nan 8.270 nan 0.000 0.448 394 F N 3.150 123.182 119.950 0.137 0.000 2.361 394 F HA 0.229 4.756 4.527 0.001 0.000 0.364 394 F C 0.068 176.129 175.800 0.435 0.000 1.120 394 F CA -0.496 57.663 58.000 0.265 0.000 1.102 394 F CB 0.926 39.945 39.000 0.032 0.000 1.183 394 F HN 0.579 nan 8.300 nan 0.000 0.476 395 H N 4.844 124.162 119.070 0.412 0.000 2.690 395 H HA 0.223 4.779 4.556 0.000 0.000 0.280 395 H C -0.840 174.620 175.328 0.219 0.000 1.138 395 H CA -0.955 55.233 56.048 0.234 0.000 1.241 395 H CB 0.436 30.235 29.762 0.060 0.000 1.394 395 H HN 0.527 nan 8.280 nan 0.000 0.489 396 F N 4.913 124.896 119.950 0.054 0.000 2.502 396 F HA 0.029 4.556 4.527 0.000 0.000 0.371 396 F C 1.141 176.924 175.800 -0.028 0.000 1.083 396 F CA 0.269 58.078 58.000 -0.319 0.000 1.174 396 F CB 0.971 39.454 39.000 -0.861 0.000 1.096 396 F HN 0.581 nan 8.300 nan 0.000 0.545 397 T N -0.761 113.491 114.554 -0.503 0.000 3.023 397 T HA 0.063 4.413 4.350 0.000 0.000 0.253 397 T C 1.303 175.762 174.700 -0.403 0.000 1.038 397 T CA 0.384 62.262 62.100 -0.371 0.000 0.962 397 T CB -0.049 68.601 68.868 -0.363 0.000 1.018 397 T HN 0.420 nan 8.240 nan 0.000 0.521 398 S N 0.716 115.913 115.700 -0.838 0.000 2.671 398 S HA 0.173 4.643 4.470 0.000 0.000 0.220 398 S C -0.067 174.456 174.600 -0.128 0.000 0.951 398 S CA -0.765 57.122 58.200 -0.521 0.000 0.932 398 S CB -0.293 62.566 63.200 -0.568 0.000 0.777 398 S HN 0.597 nan 8.310 nan 0.000 0.508 399 W N 5.380 126.647 121.300 -0.056 0.000 2.345 399 W HA 0.237 4.898 4.660 0.001 0.000 0.308 399 W C -2.658 173.860 176.519 -0.001 0.000 1.273 399 W CA -2.363 55.045 57.345 0.106 0.000 1.243 399 W CB 0.577 30.140 29.460 0.171 0.000 1.260 399 W HN 0.085 nan 8.180 nan 0.000 0.509 400 P HA -0.015 nan 4.420 nan 0.000 0.270 400 P C 0.227 177.594 177.300 0.111 0.000 1.223 400 P CA 0.269 63.370 63.100 0.002 0.000 0.785 400 P CB 1.314 32.963 31.700 -0.085 0.000 0.923 401 D N -0.332 120.090 120.400 0.036 0.000 2.178 401 D HA -0.005 4.635 4.640 0.000 0.000 0.201 401 D C 0.145 176.220 176.300 -0.375 0.000 0.980 401 D CA 1.549 55.461 54.000 -0.146 0.000 0.842 401 D CB -0.285 40.406 40.800 -0.182 0.000 0.948 401 D HN 0.313 nan 8.370 nan 0.000 0.472 402 F N -1.035 118.956 119.950 0.068 0.000 2.551 402 F HA 0.538 5.066 4.527 0.001 0.000 0.316 402 F C 1.226 177.039 175.800 0.022 0.000 1.089 402 F CA -0.502 57.530 58.000 0.054 0.000 0.915 402 F CB 1.987 41.004 39.000 0.029 0.000 1.186 402 F HN 0.065 nan 8.300 nan 0.000 0.456 403 G N 0.810 109.744 108.800 0.222 0.000 2.601 403 G HA2 0.018 3.978 3.960 0.000 0.000 0.252 403 G HA3 0.018 3.978 3.960 0.000 0.000 0.252 403 G C -0.969 173.895 174.900 -0.059 0.000 1.294 403 G CA -0.447 44.701 45.100 0.080 0.000 0.912 403 G HN 1.420 nan 8.290 nan 0.000 0.574 404 V N -3.032 116.720 119.914 -0.270 0.000 3.019 404 V HA 0.847 4.968 4.120 0.000 0.000 0.317 404 V C -2.248 173.359 176.094 -0.812 0.000 1.094 404 V CA -2.004 59.828 62.300 -0.781 0.000 1.000 404 V CB 1.564 32.948 31.823 -0.733 0.000 1.060 404 V HN 0.776 nan 8.190 nan 0.000 0.443 405 P HA 0.126 nan 4.420 nan 0.000 0.266 405 P C 0.196 177.387 177.300 -0.181 0.000 1.195 405 P CA 0.164 62.926 63.100 -0.563 0.000 0.768 405 P CB 0.164 31.563 31.700 -0.502 0.000 0.838 406 F N 2.019 121.887 119.950 -0.137 0.000 2.202 406 F HA -0.130 4.397 4.527 0.000 0.000 0.301 406 F C 0.456 176.282 175.800 0.042 0.000 1.082 406 F CA 1.575 59.551 58.000 -0.040 0.000 1.313 406 F CB 0.252 39.233 39.000 -0.033 0.000 1.024 406 F HN 0.175 nan 8.300 nan 0.000 0.495 407 T N -0.015 114.661 114.554 0.204 0.000 2.933 407 T HA 0.249 4.600 4.350 0.000 0.000 0.305 407 T C -2.052 172.810 174.700 0.270 0.000 1.092 407 T CA -0.962 61.242 62.100 0.174 0.000 1.008 407 T CB 2.039 71.028 68.868 0.201 0.000 1.102 407 T HN -0.340 nan 8.240 nan 0.000 0.469 408 P HA 0.115 nan 4.420 nan 0.000 0.229 408 P C 1.368 178.734 177.300 0.109 0.000 1.160 408 P CA 0.112 63.242 63.100 0.051 0.000 0.777 408 P CB -0.015 31.521 31.700 -0.273 0.000 0.814 409 I N 0.301 120.937 120.570 0.110 0.000 2.143 409 I HA -0.275 3.896 4.170 0.000 0.000 0.245 409 I C 2.427 178.664 176.117 0.199 0.000 1.068 409 I CA 2.266 63.632 61.300 0.109 0.000 1.326 409 I CB -1.498 36.550 38.000 0.081 0.000 1.028 409 I HN 0.007 nan 8.210 nan 0.000 0.412 410 G N -0.752 108.217 108.800 0.283 0.000 2.421 410 G HA2 -0.314 3.647 3.960 0.000 0.000 0.216 410 G HA3 -0.314 3.647 3.960 0.000 0.000 0.216 410 G C 1.645 176.858 174.900 0.523 0.000 1.171 410 G CA 1.086 46.448 45.100 0.436 0.000 0.775 410 G HN 0.302 nan 8.290 nan 0.000 0.543 411 M N 0.359 120.179 119.600 0.367 0.000 2.175 411 M HA 0.198 4.678 4.480 0.000 0.000 0.264 411 M C 2.316 178.733 176.300 0.194 0.000 1.063 411 M CA 1.066 56.474 55.300 0.179 0.000 1.119 411 M CB -0.505 32.225 32.600 0.217 0.000 1.377 411 M HN 0.178 nan 8.290 nan 0.000 0.415 412 L N -0.531 120.774 121.223 0.138 0.000 2.046 412 L HA -0.227 4.113 4.340 0.000 0.000 0.208 412 L C 2.402 179.345 176.870 0.120 0.000 1.077 412 L CA 1.055 55.939 54.840 0.073 0.000 0.747 412 L CB -0.808 41.295 42.059 0.075 0.000 0.896 412 L HN 0.181 nan 8.230 nan 0.000 0.432 413 K N -0.472 120.055 120.400 0.212 0.000 2.097 413 K HA -0.159 4.161 4.320 0.000 0.000 0.205 413 K C 2.029 178.750 176.600 0.201 0.000 1.050 413 K CA 1.259 57.692 56.287 0.244 0.000 0.938 413 K CB -0.548 32.150 32.500 0.331 0.000 0.718 413 K HN 0.151 nan 8.250 nan 0.000 0.442 414 F N 1.968 121.947 119.950 0.048 0.000 2.102 414 F HA -0.204 4.324 4.527 0.000 0.000 0.298 414 F C 2.013 177.677 175.800 -0.227 0.000 1.105 414 F CA 0.973 58.821 58.000 -0.252 0.000 1.239 414 F CB -0.414 38.576 39.000 -0.017 0.000 0.991 414 F HN -0.088 nan 8.300 nan 0.000 0.474 415 L N 1.106 122.257 121.223 -0.119 0.000 2.046 415 L HA -0.158 4.182 4.340 0.000 0.000 0.208 415 L C 2.409 179.104 176.870 -0.291 0.000 1.077 415 L CA 1.883 56.567 54.840 -0.260 0.000 0.747 415 L CB -1.337 40.561 42.059 -0.269 0.000 0.896 415 L HN 0.244 nan 8.230 nan 0.000 0.432 416 K N -0.399 119.899 120.400 -0.169 0.000 2.032 416 K HA -0.280 4.040 4.320 0.000 0.000 0.209 416 K C 2.309 178.819 176.600 -0.149 0.000 1.048 416 K CA 2.026 58.247 56.287 -0.111 0.000 0.927 416 K CB -0.103 32.408 32.500 0.018 0.000 0.712 416 K HN 0.264 nan 8.250 nan 0.000 0.441 417 K N 0.151 120.435 120.400 -0.193 0.000 2.057 417 K HA -0.083 4.237 4.320 0.000 0.000 0.206 417 K C 1.897 178.232 176.600 -0.441 0.000 1.050 417 K CA 1.080 57.253 56.287 -0.190 0.000 0.935 417 K CB 0.103 32.577 32.500 -0.045 0.000 0.715 417 K HN -0.012 nan 8.250 nan 0.000 0.439 418 V N 1.784 121.191 119.914 -0.844 0.000 2.287 418 V HA -0.286 3.834 4.120 0.000 0.000 0.248 418 V C 2.096 177.962 176.094 -0.380 0.000 1.053 418 V CA 1.913 63.636 62.300 -0.961 0.000 1.027 418 V CB -0.411 30.914 31.823 -0.830 0.000 0.646 418 V HN 0.348 nan 8.190 nan 0.000 0.447 419 K N 0.132 120.366 120.400 -0.275 0.000 2.103 419 K HA -0.145 4.175 4.320 0.000 0.000 0.207 419 K C 2.233 178.760 176.600 -0.122 0.000 1.048 419 K CA 1.549 57.733 56.287 -0.172 0.000 0.930 419 K CB -0.374 32.021 32.500 -0.175 0.000 0.716 419 K HN 0.502 nan 8.250 nan 0.000 0.444 420 A N 0.462 123.218 122.820 -0.106 0.000 1.970 420 A HA -0.102 4.218 4.320 0.000 0.000 0.216 420 A C 2.235 179.820 177.584 0.000 0.000 1.170 420 A CA 1.034 53.045 52.037 -0.043 0.000 0.645 420 A CB -0.477 18.513 19.000 -0.016 0.000 0.816 420 A HN 0.378 nan 8.150 nan 0.000 0.447 421 C N -0.774 118.541 119.300 0.025 0.000 2.507 421 C HA 0.102 4.563 4.460 0.000 0.000 0.280 421 C C 1.312 176.360 174.990 0.097 0.000 1.345 421 C CA -0.163 58.926 59.018 0.118 0.000 1.736 421 C CB -1.637 26.297 27.740 0.322 0.000 2.060 421 C HN 0.689 nan 8.230 nan 0.000 0.498 422 N N 1.824 120.556 118.700 0.053 0.000 2.411 422 N HA 0.139 4.879 4.740 0.000 0.000 0.261 422 N C -2.636 172.875 175.510 0.003 0.000 1.248 422 N CA -0.565 52.508 53.050 0.039 0.000 0.885 422 N CB 0.299 38.785 38.487 -0.001 0.000 1.062 422 N HN 0.218 nan 8.380 nan 0.000 0.471 423 P HA -0.013 nan 4.420 nan 0.000 0.266 423 P C 0.011 177.274 177.300 -0.061 0.000 1.195 423 P CA -0.030 63.075 63.100 0.008 0.000 0.768 423 P CB 0.594 32.315 31.700 0.036 0.000 0.838 424 Q N 1.528 121.273 119.800 -0.092 0.000 2.297 424 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 424 Q C -0.259 175.361 176.000 -0.634 0.000 0.962 424 Q CA 1.459 57.056 55.803 -0.342 0.000 0.879 424 Q CB -0.052 28.472 28.738 -0.357 0.000 0.947 424 Q HN 0.519 nan 8.270 nan 0.000 0.462 425 Y N -0.761 119.519 120.300 -0.033 0.000 2.473 425 Y HA 0.617 5.168 4.550 0.001 0.000 0.345 425 Y C -0.325 175.552 175.900 -0.039 0.000 0.932 425 Y CA -0.520 57.557 58.100 -0.038 0.000 1.124 425 Y CB 0.504 38.945 38.460 -0.033 0.000 1.162 425 Y HN 0.053 nan 8.280 nan 0.000 0.629 426 A N -0.161 122.670 122.820 0.018 0.000 2.389 426 A HA 0.914 5.234 4.320 0.000 0.000 0.293 426 A C 0.572 178.143 177.584 -0.022 0.000 1.186 426 A CA -0.383 51.656 52.037 0.004 0.000 0.828 426 A CB 0.264 19.266 19.000 0.003 0.000 1.369 426 A HN 0.468 nan 8.150 nan 0.000 0.446 427 G N -1.100 107.686 108.800 -0.024 0.000 2.653 427 G HA2 0.572 4.532 3.960 0.000 0.000 0.265 427 G HA3 0.572 4.532 3.960 0.000 0.000 0.265 427 G C 0.494 175.385 174.900 -0.015 0.000 1.237 427 G CA 0.170 45.258 45.100 -0.020 0.000 0.946 427 G HN 1.633 nan 8.290 nan 0.000 0.522 428 A N -0.821 122.010 122.820 0.018 0.000 2.498 428 A HA 0.378 4.698 4.320 0.000 0.000 0.239 428 A C 0.484 178.087 177.584 0.032 0.000 1.068 428 A CA -0.102 51.954 52.037 0.031 0.000 0.766 428 A CB -0.125 18.968 19.000 0.155 0.000 1.003 428 A HN 0.533 nan 8.150 nan 0.000 0.497 429 I N 2.461 123.050 120.570 0.032 0.000 2.471 429 I HA 0.104 4.274 4.170 0.000 0.000 0.286 429 I C -0.211 176.013 176.117 0.180 0.000 1.079 429 I CA -0.196 61.174 61.300 0.116 0.000 1.398 429 I CB 1.065 39.177 38.000 0.186 0.000 1.403 429 I HN 0.270 nan 8.210 nan 0.000 0.530 430 V N 8.111 128.085 119.914 0.100 0.000 2.372 430 V HA 0.149 4.269 4.120 0.000 0.000 0.261 430 V C 0.214 176.383 176.094 0.124 0.000 1.055 430 V CA -0.385 61.953 62.300 0.064 0.000 0.930 430 V CB 1.044 32.813 31.823 -0.089 0.000 1.031 430 V HN 0.395 nan 8.190 nan 0.000 0.479 431 V N 6.294 126.274 119.914 0.109 0.000 2.398 431 V HA 0.586 4.707 4.120 0.000 0.000 0.286 431 V C -0.286 175.834 176.094 0.043 0.000 1.026 431 V CA -0.533 61.762 62.300 -0.009 0.000 0.868 431 V CB 1.296 33.056 31.823 -0.105 0.000 0.982 431 V HN 1.146 nan 8.190 nan 0.000 0.443 432 H N 2.401 121.429 119.070 -0.070 0.000 3.012 432 H HA 0.822 5.378 4.556 0.001 0.000 0.367 432 H C -0.163 175.106 175.328 -0.098 0.000 1.211 432 H CA -0.313 55.693 56.048 -0.072 0.000 1.139 432 H CB 1.493 31.228 29.762 -0.045 0.000 1.838 432 H HN 0.746 nan 8.280 nan 0.000 0.550 433 C N 0.357 119.634 119.300 -0.038 0.000 4.171 433 C HA 0.660 5.120 4.460 0.000 0.000 0.169 433 C C 1.726 176.743 174.990 0.046 0.000 3.202 433 C CA 0.409 59.370 59.018 -0.096 0.000 1.826 433 C CB 0.970 28.604 27.740 -0.176 0.000 3.952 433 C HN 0.818 nan 8.230 nan 0.000 0.458 434 S N 0.311 116.020 115.700 0.014 0.000 2.431 434 S HA 0.277 4.747 4.470 0.000 0.000 0.210 434 S C 2.013 176.673 174.600 0.099 0.000 1.013 434 S CA 1.208 59.444 58.200 0.060 0.000 0.920 434 S CB -0.833 62.422 63.200 0.092 0.000 0.882 434 S HN 1.155 nan 8.310 nan 0.000 0.567 435 A N -0.011 122.905 122.820 0.160 0.000 2.066 435 A HA 0.396 4.717 4.320 0.000 0.000 0.218 435 A C 1.651 179.271 177.584 0.061 0.000 1.157 435 A CA 1.262 53.420 52.037 0.201 0.000 0.670 435 A CB -1.172 17.899 19.000 0.119 0.000 0.804 435 A HN 1.511 nan 8.150 nan 0.000 0.453 436 G N -1.726 107.082 108.800 0.013 0.000 2.182 436 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 436 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 436 G C 0.715 175.593 174.900 -0.036 0.000 1.042 436 G CA 0.875 45.968 45.100 -0.012 0.000 0.775 436 G HN 1.643 nan 8.290 nan 0.000 0.501 437 V N -4.476 115.410 119.914 -0.047 0.000 3.219 437 V HA 0.596 4.716 4.120 0.000 0.000 0.214 437 V C 2.394 178.459 176.094 -0.047 0.000 1.433 437 V CA 1.371 63.644 62.300 -0.044 0.000 1.301 437 V CB -0.845 30.956 31.823 -0.037 0.000 1.160 437 V HN 1.013 nan 8.190 nan 0.000 0.505 438 G N 1.517 110.274 108.800 -0.072 0.000 2.736 438 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 438 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 438 G C 1.493 176.299 174.900 -0.158 0.000 1.327 438 G CA 1.483 46.531 45.100 -0.086 0.000 0.818 438 G HN 0.500 nan 8.290 nan 0.000 0.611 439 R N -0.156 120.134 120.500 -0.349 0.000 2.120 439 R HA 0.050 4.390 4.340 0.000 0.000 0.234 439 R C 2.838 178.971 176.300 -0.277 0.000 1.123 439 R CA 1.547 57.309 56.100 -0.562 0.000 0.975 439 R CB -0.871 28.831 30.300 -0.997 0.000 0.866 439 R HN 0.353 nan 8.270 nan 0.000 0.446 440 T N -0.212 114.221 114.554 -0.201 0.000 2.684 440 T HA -0.130 4.220 4.350 0.000 0.000 0.267 440 T C 1.948 176.617 174.700 -0.053 0.000 1.036 440 T CA 1.617 63.643 62.100 -0.124 0.000 1.148 440 T CB -0.582 68.226 68.868 -0.100 0.000 0.863 440 T HN 0.572 nan 8.240 nan 0.000 0.436 441 G N 0.964 109.741 108.800 -0.038 0.000 2.402 441 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 441 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 441 G C 1.731 176.654 174.900 0.039 0.000 1.162 441 G CA 1.370 46.477 45.100 0.011 0.000 0.777 441 G HN 0.447 nan 8.290 nan 0.000 0.539 442 T N 0.819 115.401 114.554 0.047 0.000 2.720 442 T HA -0.169 4.182 4.350 0.000 0.000 0.268 442 T C 1.917 176.661 174.700 0.074 0.000 1.037 442 T CA 1.290 63.451 62.100 0.102 0.000 1.144 442 T CB -0.309 68.676 68.868 0.195 0.000 0.864 442 T HN 0.263 nan 8.240 nan 0.000 0.444 443 F N 1.807 121.698 119.950 -0.098 0.000 2.075 443 F HA -0.134 4.393 4.527 0.000 0.000 0.297 443 F C 2.289 177.946 175.800 -0.240 0.000 1.113 443 F CA 0.960 58.876 58.000 -0.140 0.000 1.218 443 F CB -0.631 38.274 39.000 -0.158 0.000 0.984 443 F HN -0.102 nan 8.300 nan 0.000 0.472 444 V N 0.009 119.808 119.914 -0.191 0.000 2.255 444 V HA -0.336 3.784 4.120 0.000 0.000 0.247 444 V C 2.388 178.364 176.094 -0.197 0.000 1.051 444 V CA 1.872 63.908 62.300 -0.440 0.000 1.018 444 V CB -0.939 30.674 31.823 -0.350 0.000 0.641 444 V HN 0.321 nan 8.190 nan 0.000 0.445 445 V N -0.181 119.706 119.914 -0.045 0.000 2.343 445 V HA -0.265 3.856 4.120 0.000 0.000 0.247 445 V C 2.174 178.099 176.094 -0.281 0.000 1.051 445 V CA 2.199 64.472 62.300 -0.045 0.000 1.036 445 V CB -0.570 31.295 31.823 0.071 0.000 0.654 445 V HN 0.450 nan 8.190 nan 0.000 0.451 446 I N 0.236 120.634 120.570 -0.286 0.000 2.226 446 I HA -0.246 3.925 4.170 0.000 0.000 0.245 446 I C 2.519 178.391 176.117 -0.408 0.000 1.100 446 I CA 2.023 63.114 61.300 -0.348 0.000 1.374 446 I CB -0.557 37.252 38.000 -0.317 0.000 1.057 446 I HN 0.462 nan 8.210 nan 0.000 0.413 447 D N 1.506 121.625 120.400 -0.469 0.000 2.104 447 D HA -0.227 4.413 4.640 0.000 0.000 0.194 447 D C 2.167 178.288 176.300 -0.299 0.000 0.994 447 D CA 1.862 55.619 54.000 -0.406 0.000 0.830 447 D CB 0.254 40.836 40.800 -0.363 0.000 0.959 447 D HN 0.337 nan 8.370 nan 0.000 0.452 448 A N 0.899 123.523 122.820 -0.326 0.000 1.877 448 A HA -0.147 4.173 4.320 0.000 0.000 0.216 448 A C 2.306 179.581 177.584 -0.515 0.000 1.186 448 A CA 1.601 53.384 52.037 -0.422 0.000 0.620 448 A CB -0.482 17.936 19.000 -0.970 0.000 0.822 448 A HN 0.258 nan 8.150 nan 0.000 0.443 449 M N -0.413 118.867 119.600 -0.532 0.000 2.213 449 M HA -0.011 4.469 4.480 0.000 0.000 0.263 449 M C 2.076 178.137 176.300 -0.398 0.000 1.062 449 M CA 1.041 56.062 55.300 -0.465 0.000 1.105 449 M CB -1.341 31.012 32.600 -0.412 0.000 1.385 449 M HN 0.390 nan 8.290 nan 0.000 0.417 450 L N -0.327 120.675 121.223 -0.369 0.000 2.056 450 L HA -0.229 4.112 4.340 0.000 0.000 0.207 450 L C 2.061 178.767 176.870 -0.273 0.000 1.078 450 L CA 1.023 55.672 54.840 -0.319 0.000 0.749 450 L CB -0.673 41.147 42.059 -0.399 0.000 0.901 450 L HN 0.225 nan 8.230 nan 0.000 0.433 451 D N -0.312 119.893 120.400 -0.325 0.000 2.117 451 D HA -0.236 4.404 4.640 0.000 0.000 0.197 451 D C 2.130 178.106 176.300 -0.539 0.000 0.987 451 D CA 1.288 55.109 54.000 -0.298 0.000 0.829 451 D CB -0.088 40.624 40.800 -0.146 0.000 0.961 451 D HN 0.238 nan 8.370 nan 0.000 0.460 452 M N -0.329 118.680 119.600 -0.986 0.000 2.159 452 M HA -0.128 4.353 4.480 0.000 0.000 0.263 452 M C 2.117 178.150 176.300 -0.446 0.000 1.063 452 M CA 1.131 55.747 55.300 -1.141 0.000 1.110 452 M CB 0.020 32.044 32.600 -0.960 0.000 1.374 452 M HN -0.038 nan 8.290 nan 0.000 0.411 453 M N -1.111 118.306 119.600 -0.304 0.000 2.213 453 M HA -0.247 4.234 4.480 0.000 0.000 0.263 453 M C 2.189 178.456 176.300 -0.056 0.000 1.062 453 M CA 1.495 56.704 55.300 -0.151 0.000 1.105 453 M CB -0.429 32.111 32.600 -0.100 0.000 1.385 453 M HN 0.427 nan 8.290 nan 0.000 0.417 454 H N -1.503 117.487 119.070 -0.132 0.000 2.415 454 H HA -0.013 4.544 4.556 0.000 0.000 0.297 454 H C 2.113 177.409 175.328 -0.053 0.000 1.048 454 H CA 1.687 57.697 56.048 -0.063 0.000 1.365 454 H CB 0.166 29.896 29.762 -0.054 0.000 1.421 454 H HN 0.354 nan 8.280 nan 0.000 0.533 455 S N 0.301 116.057 115.700 0.094 0.000 2.335 455 S HA -0.107 4.363 4.470 0.000 0.000 0.217 455 S C 1.510 176.135 174.600 0.042 0.000 1.032 455 S CA 1.371 59.641 58.200 0.116 0.000 0.985 455 S CB -0.045 63.283 63.200 0.214 0.000 0.896 455 S HN 0.768 nan 8.310 nan 0.000 0.445 456 E N -0.303 119.897 120.200 0.000 0.000 2.624 456 E HA 0.328 4.678 4.350 0.000 0.000 0.210 456 E C -0.243 176.337 176.600 -0.034 0.000 0.997 456 E CA -0.484 55.919 56.400 0.004 0.000 0.999 456 E CB -0.008 29.721 29.700 0.049 0.000 1.040 456 E HN 0.324 nan 8.360 nan 0.000 0.469 457 R N 1.610 122.072 120.500 -0.064 0.000 3.322 457 R HA -0.237 4.103 4.340 0.000 0.000 0.253 457 R C -0.871 175.376 176.300 -0.090 0.000 0.987 457 R CA 1.506 57.562 56.100 -0.073 0.000 0.666 457 R CB -1.792 28.479 30.300 -0.050 0.000 1.072 457 R HN 0.600 nan 8.270 nan 0.000 0.447 458 K N -2.527 117.809 120.400 -0.107 0.000 2.658 458 K HA 0.631 4.952 4.320 0.000 0.000 0.293 458 K C -0.778 175.747 176.600 -0.124 0.000 1.026 458 K CA -0.912 55.314 56.287 -0.101 0.000 0.871 458 K CB 1.579 34.051 32.500 -0.046 0.000 1.524 458 K HN 0.021 nan 8.250 nan 0.000 0.400 459 V N -2.255 117.600 119.914 -0.099 0.000 3.040 459 V HA 0.706 4.826 4.120 0.000 0.000 0.312 459 V C -1.366 174.711 176.094 -0.028 0.000 1.115 459 V CA -0.480 61.747 62.300 -0.121 0.000 0.998 459 V CB 1.869 33.582 31.823 -0.183 0.000 1.042 459 V HN 0.952 nan 8.190 nan 0.000 0.433 460 D N 1.321 121.712 120.400 -0.016 0.000 2.846 460 D HA 0.364 5.004 4.640 0.000 0.000 0.279 460 D C 0.676 177.055 176.300 0.132 0.000 1.222 460 D CA -0.056 54.011 54.000 0.111 0.000 0.769 460 D CB 1.125 42.019 40.800 0.156 0.000 1.299 460 D HN 0.315 nan 8.370 nan 0.000 0.537 461 V N 1.079 121.008 119.914 0.025 0.000 2.255 461 V HA -0.273 3.848 4.120 0.000 0.000 0.247 461 V C 2.067 178.307 176.094 0.244 0.000 1.051 461 V CA 1.804 64.089 62.300 -0.024 0.000 1.018 461 V CB -0.895 30.643 31.823 -0.474 0.000 0.641 461 V HN 0.544 nan 8.190 nan 0.000 0.445 462 Y N 1.885 122.346 120.300 0.269 0.000 2.097 462 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 462 Y C 2.406 178.449 175.900 0.239 0.000 1.152 462 Y CA 2.042 60.333 58.100 0.319 0.000 1.136 462 Y CB -0.966 37.663 38.460 0.282 0.000 0.975 462 Y HN 0.194 nan 8.280 nan 0.000 0.498 463 G N -0.730 108.275 108.800 0.342 0.000 2.440 463 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 463 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 463 G C 1.641 176.626 174.900 0.141 0.000 1.154 463 G CA 0.957 46.185 45.100 0.214 0.000 0.767 463 G HN 0.514 nan 8.290 nan 0.000 0.552 464 F N 1.112 121.100 119.950 0.063 0.000 2.113 464 F HA -0.032 4.495 4.527 0.000 0.000 0.297 464 F C 2.737 178.553 175.800 0.027 0.000 1.103 464 F CA 1.223 59.252 58.000 0.049 0.000 1.248 464 F CB -0.228 38.800 39.000 0.046 0.000 0.999 464 F HN 0.000 nan 8.300 nan 0.000 0.475 465 V N -0.597 119.373 119.914 0.093 0.000 2.343 465 V HA -0.293 3.828 4.120 0.000 0.000 0.247 465 V C 2.448 178.469 176.094 -0.122 0.000 1.051 465 V CA 2.061 64.370 62.300 0.015 0.000 1.036 465 V CB -1.070 30.871 31.823 0.197 0.000 0.654 465 V HN 0.329 nan 8.190 nan 0.000 0.451 466 S N -0.515 115.072 115.700 -0.189 0.000 2.368 466 S HA -0.237 4.233 4.470 0.000 0.000 0.225 466 S C 2.089 176.598 174.600 -0.153 0.000 1.030 466 S CA 1.870 59.937 58.200 -0.221 0.000 0.999 466 S CB -0.397 62.614 63.200 -0.315 0.000 0.844 466 S HN 0.598 nan 8.310 nan 0.000 0.459 467 R N 1.607 122.002 120.500 -0.175 0.000 2.082 467 R HA -0.107 4.233 4.340 0.000 0.000 0.234 467 R C 2.361 178.540 176.300 -0.202 0.000 1.136 467 R CA 1.994 57.985 56.100 -0.181 0.000 0.935 467 R CB -0.575 29.588 30.300 -0.228 0.000 0.842 467 R HN 0.590 nan 8.270 nan 0.000 0.430 468 I N -1.770 118.595 120.570 -0.343 0.000 2.916 468 I HA -0.078 4.093 4.170 0.000 0.000 0.267 468 I C 1.666 177.742 176.117 -0.068 0.000 1.263 468 I CA 0.947 62.107 61.300 -0.234 0.000 1.471 468 I CB -0.265 37.537 38.000 -0.330 0.000 1.089 468 I HN 0.090 nan 8.210 nan 0.000 0.468 469 R N 1.442 121.911 120.500 -0.052 0.000 2.280 469 R HA 0.121 4.461 4.340 0.000 0.000 0.207 469 R C 2.140 178.524 176.300 0.140 0.000 1.043 469 R CA 0.874 56.993 56.100 0.031 0.000 1.006 469 R CB -0.061 30.235 30.300 -0.007 0.000 0.885 469 R HN 0.541 nan 8.270 nan 0.000 0.467 470 A N 0.329 123.210 122.820 0.101 0.000 2.208 470 A HA -0.052 4.269 4.320 0.000 0.000 0.209 470 A C 1.627 179.412 177.584 0.335 0.000 1.161 470 A CA 0.546 52.676 52.037 0.156 0.000 0.782 470 A CB 0.164 19.204 19.000 0.066 0.000 0.816 470 A HN 0.274 nan 8.150 nan 0.000 0.477 471 Q N -1.517 118.433 119.800 0.249 0.000 2.462 471 Q HA 0.238 4.578 4.340 0.000 0.000 0.224 471 Q C 0.790 176.873 176.000 0.137 0.000 0.911 471 Q CA 0.260 56.177 55.803 0.190 0.000 0.925 471 Q CB 0.604 29.399 28.738 0.095 0.000 1.063 471 Q HN 0.456 nan 8.270 nan 0.000 0.572 472 R N 0.078 120.618 120.500 0.067 0.000 2.651 472 R HA 0.178 4.518 4.340 0.000 0.000 0.278 472 R C 0.867 177.107 176.300 -0.101 0.000 1.010 472 R CA -0.296 55.716 56.100 -0.147 0.000 0.896 472 R CB 0.952 31.183 30.300 -0.115 0.000 1.211 472 R HN 0.315 nan 8.270 nan 0.000 0.456 473 C N 1.879 121.006 119.300 -0.288 0.000 2.359 473 C HA -0.121 4.339 4.460 0.000 0.000 0.277 473 C C 0.975 175.955 174.990 -0.015 0.000 1.192 473 C CA 0.791 59.758 59.018 -0.086 0.000 1.759 473 C CB -0.701 26.954 27.740 -0.142 0.000 2.038 473 C HN 0.703 nan 8.230 nan 0.000 0.448 474 Q N 0.459 120.238 119.800 -0.034 0.000 2.553 474 Q HA 0.344 4.684 4.340 0.000 0.000 0.395 474 Q C -0.569 175.447 176.000 0.027 0.000 0.971 474 Q CA -0.340 55.465 55.803 0.004 0.000 1.090 474 Q CB 0.431 29.172 28.738 0.006 0.000 1.328 474 Q HN 0.613 nan 8.270 nan 0.000 0.413 475 M N 1.055 120.671 119.600 0.027 0.000 2.268 475 M HA 0.040 4.520 4.480 0.000 0.000 0.349 475 M C 0.250 176.624 176.300 0.123 0.000 1.485 475 M CA 0.181 55.510 55.300 0.048 0.000 1.094 475 M CB -0.052 32.567 32.600 0.032 0.000 1.843 475 M HN 0.123 nan 8.290 nan 0.000 0.460 476 V N 3.801 123.800 119.914 0.143 0.000 4.436 476 V HA -0.224 3.896 4.120 0.000 0.000 0.401 476 V C 1.196 177.480 176.094 0.316 0.000 0.653 476 V CA 0.366 62.816 62.300 0.250 0.000 1.676 476 V CB -1.929 30.138 31.823 0.406 0.000 2.052 476 V HN 0.982 nan 8.190 nan 0.000 0.484 477 Q N 0.707 120.620 119.800 0.187 0.000 2.172 477 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 477 Q C 1.259 177.402 176.000 0.239 0.000 0.964 477 Q CA 1.710 57.626 55.803 0.187 0.000 0.855 477 Q CB 0.371 29.146 28.738 0.061 0.000 0.918 477 Q HN 1.046 nan 8.270 nan 0.000 0.444 478 T N -2.360 112.225 114.554 0.052 0.000 2.924 478 T HA 0.147 4.497 4.350 0.000 0.000 0.291 478 T C 0.326 174.571 174.700 -0.758 0.000 1.045 478 T CA -0.442 61.545 62.100 -0.189 0.000 1.015 478 T CB 1.527 70.360 68.868 -0.057 0.000 1.103 478 T HN 0.071 nan 8.240 nan 0.000 0.496 479 D N 1.624 121.443 120.400 -0.969 0.000 2.219 479 D HA -0.109 4.531 4.640 0.000 0.000 0.205 479 D C 1.707 177.806 176.300 -0.336 0.000 0.970 479 D CA 0.891 54.297 54.000 -0.990 0.000 0.851 479 D CB -0.311 40.187 40.800 -0.503 0.000 0.943 479 D HN 0.350 nan 8.370 nan 0.000 0.488 480 M N 0.107 119.595 119.600 -0.187 0.000 2.254 480 M HA -0.000 4.480 4.480 0.000 0.000 0.265 480 M C 2.067 178.377 176.300 0.018 0.000 1.066 480 M CA 1.057 56.323 55.300 -0.057 0.000 1.123 480 M CB -0.733 31.851 32.600 -0.027 0.000 1.388 480 M HN 0.160 nan 8.290 nan 0.000 0.425 481 Q N -1.293 118.527 119.800 0.032 0.000 2.123 481 Q HA -0.184 4.156 4.340 0.000 0.000 0.199 481 Q C 1.960 178.072 176.000 0.186 0.000 0.966 481 Q CA 1.309 57.221 55.803 0.181 0.000 0.845 481 Q CB -0.218 28.627 28.738 0.177 0.000 0.907 481 Q HN 0.454 nan 8.270 nan 0.000 0.439 482 Y N 0.559 120.812 120.300 -0.078 0.000 2.145 482 Y HA -0.251 4.300 4.550 0.000 0.000 0.286 482 Y C 2.090 177.946 175.900 -0.073 0.000 1.145 482 Y CA 1.244 59.327 58.100 -0.029 0.000 1.148 482 Y CB -0.115 38.297 38.460 -0.080 0.000 0.981 482 Y HN -0.144 nan 8.280 nan 0.000 0.507 483 V N -0.441 119.416 119.914 -0.095 0.000 2.427 483 V HA -0.284 3.837 4.120 0.000 0.000 0.248 483 V C 2.110 178.124 176.094 -0.134 0.000 1.051 483 V CA 1.862 63.943 62.300 -0.365 0.000 1.048 483 V CB -0.992 30.679 31.823 -0.253 0.000 0.666 483 V HN 0.449 nan 8.190 nan 0.000 0.456 484 F N 0.638 120.506 119.950 -0.136 0.000 2.171 484 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 484 F C 2.069 177.815 175.800 -0.091 0.000 1.090 484 F CA 1.402 59.347 58.000 -0.090 0.000 1.293 484 F CB -0.253 38.726 39.000 -0.036 0.000 1.013 484 F HN 0.070 nan 8.300 nan 0.000 0.486 485 I N -1.144 119.350 120.570 -0.125 0.000 2.163 485 I HA -0.379 3.791 4.170 0.000 0.000 0.243 485 I C 2.140 178.039 176.117 -0.363 0.000 1.085 485 I CA 1.655 62.783 61.300 -0.287 0.000 1.347 485 I CB -0.773 37.039 38.000 -0.314 0.000 1.044 485 I HN 0.095 nan 8.210 nan 0.000 0.408 486 Y N 1.067 121.150 120.300 -0.362 0.000 2.145 486 Y HA -0.264 4.287 4.550 0.002 0.000 0.286 486 Y C 2.813 178.594 175.900 -0.198 0.000 1.145 486 Y CA 1.540 59.482 58.100 -0.263 0.000 1.148 486 Y CB -0.401 37.884 38.460 -0.291 0.000 0.981 486 Y HN 0.190 nan 8.280 nan 0.000 0.507 487 Q N -0.724 119.029 119.800 -0.079 0.000 2.170 487 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 487 Q C 2.498 178.379 176.000 -0.198 0.000 0.976 487 Q CA 1.144 56.884 55.803 -0.105 0.000 0.858 487 Q CB -0.305 28.366 28.738 -0.112 0.000 0.907 487 Q HN 0.540 nan 8.270 nan 0.000 0.433 488 A N 0.694 123.289 122.820 -0.375 0.000 1.897 488 A HA -0.140 4.180 4.320 0.000 0.000 0.215 488 A C 1.974 179.456 177.584 -0.169 0.000 1.181 488 A CA 0.877 52.694 52.037 -0.368 0.000 0.620 488 A CB -0.325 18.342 19.000 -0.555 0.000 0.821 488 A HN 0.191 nan 8.150 nan 0.000 0.443 489 L N -0.765 120.355 121.223 -0.171 0.000 2.012 489 L HA -0.154 4.186 4.340 0.000 0.000 0.210 489 L C 2.449 179.344 176.870 0.041 0.000 1.073 489 L CA 1.746 56.532 54.840 -0.091 0.000 0.748 489 L CB -1.405 40.550 42.059 -0.173 0.000 0.891 489 L HN 0.458 nan 8.230 nan 0.000 0.431 490 L N -0.209 121.039 121.223 0.042 0.000 2.012 490 L HA -0.216 4.124 4.340 0.000 0.000 0.210 490 L C 2.563 179.515 176.870 0.136 0.000 1.073 490 L CA 1.806 56.718 54.840 0.120 0.000 0.748 490 L CB -0.685 41.435 42.059 0.101 0.000 0.891 490 L HN 0.308 nan 8.230 nan 0.000 0.431 491 E N -1.143 119.095 120.200 0.063 0.000 2.097 491 E HA -0.312 4.038 4.350 0.000 0.000 0.196 491 E C 2.333 178.998 176.600 0.109 0.000 1.000 491 E CA 1.790 58.217 56.400 0.046 0.000 0.804 491 E CB -0.429 29.263 29.700 -0.012 0.000 0.740 491 E HN 0.701 nan 8.360 nan 0.000 0.454 492 H N -1.370 117.742 119.070 0.069 0.000 2.462 492 H HA -0.135 4.421 4.556 0.000 0.000 0.292 492 H C 1.677 177.130 175.328 0.209 0.000 1.049 492 H CA 1.401 57.541 56.048 0.154 0.000 1.334 492 H CB -0.050 29.762 29.762 0.083 0.000 1.404 492 H HN 0.312 nan 8.280 nan 0.000 0.544 493 Y N 1.388 121.698 120.300 0.015 0.000 2.163 493 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 493 Y C 2.322 178.200 175.900 -0.037 0.000 1.136 493 Y CA 1.412 59.490 58.100 -0.036 0.000 1.147 493 Y CB -0.464 38.001 38.460 0.008 0.000 0.987 493 Y HN 0.121 nan 8.280 nan 0.000 0.509 494 L N -2.162 119.024 121.223 -0.061 0.000 2.127 494 L HA -0.009 4.331 4.340 0.000 0.000 0.203 494 L C 0.666 177.532 176.870 -0.007 0.000 1.080 494 L CA 0.785 55.548 54.840 -0.128 0.000 0.768 494 L CB -0.633 41.401 42.059 -0.041 0.000 0.924 494 L HN 0.261 nan 8.230 nan 0.000 0.444 495 Y N 0.000 120.230 120.300 -0.117 0.000 2.660 495 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 495 Y CA 0.000 58.043 58.100 -0.095 0.000 1.940 495 Y CB 0.000 38.364 38.460 -0.160 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758