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 1bzq_1_B DATA FIRST_RESID 201 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 201 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.607 176.600 0.011 0.000 0.988 201 K CA 0.000 56.292 56.287 0.009 0.000 0.838 201 K CB 0.000 32.504 32.500 0.007 0.000 1.064 202 E N 2.216 122.423 120.200 0.011 0.000 2.313 202 E HA 0.210 4.559 4.350 -0.003 0.000 0.276 202 E C -0.503 176.109 176.600 0.020 0.000 1.031 202 E CA -0.119 56.290 56.400 0.014 0.000 0.857 202 E CB 0.865 30.572 29.700 0.011 0.000 1.040 202 E HN 0.274 nan 8.360 nan 0.000 0.408 203 T N 1.006 115.574 114.554 0.025 0.000 2.874 203 T HA 0.399 4.748 4.350 -0.003 0.000 0.281 203 T C 1.222 175.947 174.700 0.041 0.000 0.994 203 T CA -0.185 61.932 62.100 0.029 0.000 1.015 203 T CB 1.606 70.490 68.868 0.026 0.000 1.028 203 T HN 0.495 nan 8.240 nan 0.000 0.523 204 A N 1.618 124.463 122.820 0.042 0.000 1.873 204 A HA 0.086 4.404 4.320 -0.003 0.000 0.218 204 A C 2.694 180.331 177.584 0.089 0.000 1.193 204 A CA 2.305 54.379 52.037 0.062 0.000 0.629 204 A CB -1.687 17.340 19.000 0.045 0.000 0.826 204 A HN 1.340 nan 8.150 nan 0.000 0.447 205 A N -0.127 122.728 122.820 0.059 0.000 1.869 205 A HA 0.005 4.323 4.320 -0.003 0.000 0.218 205 A C 2.596 180.258 177.584 0.130 0.000 1.203 205 A CA 3.009 55.089 52.037 0.072 0.000 0.638 205 A CB -1.382 17.636 19.000 0.030 0.000 0.831 205 A HN 1.316 nan 8.150 nan 0.000 0.450 206 A N -0.460 122.410 122.820 0.084 0.000 1.892 206 A HA -0.271 4.048 4.320 -0.003 0.000 0.218 206 A C 2.169 179.794 177.584 0.068 0.000 1.188 206 A CA 2.450 54.529 52.037 0.071 0.000 0.631 206 A CB -0.611 18.414 19.000 0.041 0.000 0.822 206 A HN 0.610 nan 8.150 nan 0.000 0.447 207 K N -1.626 118.813 120.400 0.065 0.000 2.063 207 K HA -0.197 4.122 4.320 -0.003 0.000 0.208 207 K C 1.817 178.436 176.600 0.032 0.000 1.048 207 K CA 1.770 58.075 56.287 0.030 0.000 0.928 207 K CB -0.358 32.165 32.500 0.039 0.000 0.713 207 K HN 0.438 nan 8.250 nan 0.000 0.442 208 F N 2.151 122.108 119.950 0.012 0.000 2.069 208 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 208 F C 1.906 177.722 175.800 0.027 0.000 1.113 208 F CA 1.918 59.966 58.000 0.079 0.000 1.214 208 F CB -0.169 38.901 39.000 0.116 0.000 0.978 208 F HN 0.147 nan 8.300 nan 0.000 0.474 209 E N 0.026 120.325 120.200 0.165 0.000 2.033 209 E HA -0.321 4.027 4.350 -0.003 0.000 0.199 209 E C 2.367 178.905 176.600 -0.103 0.000 1.011 209 E CA 1.626 58.056 56.400 0.049 0.000 0.815 209 E CB -0.409 29.361 29.700 0.116 0.000 0.755 209 E HN 0.379 nan 8.360 nan 0.000 0.451 210 R N 0.910 121.360 120.500 -0.084 0.000 2.094 210 R HA -0.242 4.097 4.340 -0.003 0.000 0.239 210 R C 2.249 178.416 176.300 -0.222 0.000 1.137 210 R CA 2.096 58.132 56.100 -0.107 0.000 0.943 210 R CB -0.057 30.195 30.300 -0.080 0.000 0.850 210 R HN 0.235 nan 8.270 nan 0.000 0.433 211 Q N -1.764 117.777 119.800 -0.432 0.000 2.245 211 Q HA -0.093 4.245 4.340 -0.003 0.000 0.201 211 Q C 1.017 176.336 176.000 -1.135 0.000 0.955 211 Q CA 0.941 56.283 55.803 -0.769 0.000 0.870 211 Q CB 0.365 28.496 28.738 -1.011 0.000 0.945 211 Q HN 0.610 nan 8.270 nan 0.000 0.461 212 H N -2.199 116.456 119.070 -0.691 0.000 3.360 212 H HA 0.233 4.788 4.556 -0.003 0.000 0.262 212 H C -0.085 174.942 175.328 -0.501 0.000 1.149 212 H CA -0.109 55.434 56.048 -0.841 0.000 1.181 212 H CB 0.795 29.878 29.762 -1.131 0.000 1.564 212 H HN 0.099 nan 8.280 nan 0.000 0.565 213 M N 1.898 121.370 119.600 -0.213 0.000 2.080 213 M HA 0.181 4.659 4.480 -0.003 0.000 0.350 213 M C -0.336 175.991 176.300 0.045 0.000 1.173 213 M CA -0.524 54.745 55.300 -0.052 0.000 1.052 213 M CB 0.658 33.262 32.600 0.007 0.000 1.577 213 M HN -0.031 nan 8.290 nan 0.000 0.455 214 D N 1.341 121.763 120.400 0.038 0.000 2.513 214 D HA 0.176 4.814 4.640 -0.003 0.000 0.295 214 D C 0.884 177.243 176.300 0.099 0.000 1.202 214 D CA 0.036 54.083 54.000 0.078 0.000 0.849 214 D CB 0.729 41.600 40.800 0.119 0.000 1.116 214 D HN 0.580 nan 8.370 nan 0.000 0.502 215 S N 0.149 115.900 115.700 0.085 0.000 2.447 215 S HA -0.139 4.329 4.470 -0.003 0.000 0.233 215 S C 1.507 176.163 174.600 0.094 0.000 1.006 215 S CA 0.887 59.141 58.200 0.091 0.000 0.957 215 S CB -0.306 62.936 63.200 0.070 0.000 0.773 215 S HN 0.237 nan 8.310 nan 0.000 0.507 216 S N 0.762 116.515 115.700 0.089 0.000 2.954 216 S HA 0.297 4.765 4.470 -0.003 0.000 0.234 216 S C 0.358 174.998 174.600 0.067 0.000 0.978 216 S CA 0.164 58.404 58.200 0.068 0.000 1.045 216 S CB -0.973 62.261 63.200 0.057 0.000 0.807 216 S HN 0.674 nan 8.310 nan 0.000 0.508 217 T N -0.534 114.070 114.554 0.083 0.000 2.830 217 T HA 0.431 4.780 4.350 -0.003 0.000 0.322 217 T C 0.265 174.944 174.700 -0.034 0.000 1.501 217 T CA -0.005 62.095 62.100 0.000 0.000 1.036 217 T CB 1.028 69.858 68.868 -0.064 0.000 1.379 217 T HN 0.188 nan 8.240 nan 0.000 0.493 218 S N 1.040 116.648 115.700 -0.153 0.000 2.524 218 S HA 0.709 5.178 4.470 -0.003 0.000 0.215 218 S C 0.575 174.977 174.600 -0.330 0.000 0.986 218 S CA 0.210 58.325 58.200 -0.142 0.000 0.911 218 S CB 0.267 63.415 63.200 -0.087 0.000 0.805 218 S HN 1.595 nan 8.310 nan 0.000 0.501 219 A N 0.553 122.992 122.820 -0.636 0.000 2.586 219 A HA 0.700 5.018 4.320 -0.003 0.000 0.298 219 A C -0.441 176.627 177.584 -0.859 0.000 1.013 219 A CA -0.494 51.054 52.037 -0.816 0.000 0.707 219 A CB -0.207 18.567 19.000 -0.375 0.000 1.276 219 A HN 1.165 nan 8.150 nan 0.000 0.414 220 A N 1.877 124.132 122.820 -0.941 0.000 2.558 220 A HA 0.409 4.728 4.320 -0.003 0.000 0.262 220 A C 1.363 178.681 177.584 -0.444 0.000 1.049 220 A CA 0.857 52.318 52.037 -0.959 0.000 0.804 220 A CB -0.785 17.808 19.000 -0.678 0.000 0.957 220 A HN 1.857 nan 8.150 nan 0.000 0.520 221 S N 2.959 118.479 115.700 -0.301 0.000 2.404 221 S HA -0.122 4.347 4.470 -0.003 0.000 0.216 221 S C 1.692 176.250 174.600 -0.070 0.000 1.039 221 S CA 1.171 59.291 58.200 -0.134 0.000 1.062 221 S CB -0.944 62.221 63.200 -0.059 0.000 1.046 221 S HN 1.415 nan 8.310 nan 0.000 0.415 222 S N 0.856 116.555 115.700 -0.002 0.000 2.549 222 S HA 0.263 4.732 4.470 -0.003 0.000 0.260 222 S C 1.137 175.753 174.600 0.027 0.000 1.217 222 S CA 0.133 58.341 58.200 0.014 0.000 1.001 222 S CB 0.600 63.820 63.200 0.033 0.000 1.059 222 S HN 0.456 nan 8.310 nan 0.000 0.537 223 S N -0.720 115.002 115.700 0.037 0.000 2.559 223 S HA 0.255 4.724 4.470 -0.003 0.000 0.226 223 S C 0.558 175.199 174.600 0.068 0.000 1.000 223 S CA -0.288 57.940 58.200 0.047 0.000 0.948 223 S CB -0.825 62.393 63.200 0.029 0.000 0.870 223 S HN 0.688 nan 8.310 nan 0.000 0.497 224 N N 0.498 119.240 118.700 0.069 0.000 2.328 224 N HA 0.276 5.015 4.740 -0.003 0.000 0.247 224 N C 0.353 175.896 175.510 0.055 0.000 1.165 224 N CA -0.299 52.785 53.050 0.057 0.000 0.873 224 N CB -0.080 38.425 38.487 0.030 0.000 1.125 224 N HN 0.504 nan 8.380 nan 0.000 0.513 225 Y N -0.239 120.035 120.300 -0.044 0.000 2.184 225 Y HA -0.156 4.393 4.550 -0.003 0.000 0.290 225 Y C 2.002 177.825 175.900 -0.128 0.000 1.129 225 Y CA 1.571 59.614 58.100 -0.095 0.000 1.144 225 Y CB -0.338 38.059 38.460 -0.105 0.000 0.995 225 Y HN 0.166 nan 8.280 nan 0.000 0.513 226 c N 0.969 119.548 118.600 -0.035 0.000 2.413 226 c HA -0.207 4.362 4.570 -0.003 0.000 0.276 226 c C 2.493 176.517 174.090 -0.110 0.000 1.236 226 c CA 1.541 57.794 56.329 -0.126 0.000 1.735 226 c CB -1.475 41.067 42.510 0.054 0.000 2.031 226 c HN 0.633 nan 8.230 nan 0.000 0.474 227 N N 0.700 119.425 118.700 0.041 0.000 2.036 227 N HA -0.163 4.575 4.740 -0.003 0.000 0.195 227 N C 1.766 177.263 175.510 -0.022 0.000 1.037 227 N CA 1.570 54.676 53.050 0.093 0.000 0.855 227 N CB -0.500 38.030 38.487 0.072 0.000 1.033 227 N HN 0.635 nan 8.380 nan 0.000 0.423 228 Q N -0.582 119.149 119.800 -0.115 0.000 2.020 228 Q HA -0.057 4.282 4.340 -0.003 0.000 0.202 228 Q C 2.017 177.874 176.000 -0.240 0.000 0.982 228 Q CA 1.394 57.104 55.803 -0.155 0.000 0.838 228 Q CB -0.145 28.491 28.738 -0.171 0.000 0.899 228 Q HN 0.255 nan 8.270 nan 0.000 0.423 229 M N -0.337 118.980 119.600 -0.472 0.000 2.099 229 M HA -0.113 4.366 4.480 -0.003 0.000 0.262 229 M C 1.864 178.000 176.300 -0.273 0.000 1.067 229 M CA 1.399 56.356 55.300 -0.572 0.000 1.124 229 M CB -0.058 31.753 32.600 -1.315 0.000 1.353 229 M HN 0.189 nan 8.290 nan 0.000 0.410 230 M N -0.093 119.386 119.600 -0.201 0.000 2.106 230 M HA -0.243 4.236 4.480 -0.003 0.000 0.259 230 M C 2.119 178.424 176.300 0.008 0.000 1.068 230 M CA 1.961 57.225 55.300 -0.061 0.000 1.100 230 M CB -1.424 31.016 32.600 -0.267 0.000 1.351 230 M HN 0.350 nan 8.290 nan 0.000 0.404 231 K N 0.382 120.791 120.400 0.016 0.000 2.103 231 K HA -0.050 4.269 4.320 -0.003 0.000 0.204 231 K C 1.762 178.360 176.600 -0.003 0.000 1.052 231 K CA 1.728 58.035 56.287 0.034 0.000 0.945 231 K CB -0.179 32.345 32.500 0.040 0.000 0.722 231 K HN 0.301 nan 8.250 nan 0.000 0.443 232 S N 0.047 115.720 115.700 -0.044 0.000 2.522 232 S HA 0.078 4.546 4.470 -0.003 0.000 0.227 232 S C 1.350 175.931 174.600 -0.032 0.000 0.986 232 S CA -0.086 58.087 58.200 -0.046 0.000 0.929 232 S CB -0.071 63.084 63.200 -0.075 0.000 0.769 232 S HN 0.315 nan 8.310 nan 0.000 0.529 233 R N 1.314 121.803 120.500 -0.019 0.000 2.468 233 R HA 0.316 4.654 4.340 -0.003 0.000 0.280 233 R C -0.147 176.142 176.300 -0.019 0.000 0.963 233 R CA -0.182 55.912 56.100 -0.010 0.000 1.083 233 R CB -0.260 30.057 30.300 0.028 0.000 1.200 233 R HN 0.318 nan 8.270 nan 0.000 0.541 234 N N 1.180 119.876 118.700 -0.005 0.000 2.780 234 N HA -0.154 4.585 4.740 -0.003 0.000 0.248 234 N C 0.126 175.635 175.510 -0.002 0.000 1.102 234 N CA 0.457 53.509 53.050 0.003 0.000 0.697 234 N CB -0.884 37.600 38.487 -0.004 0.000 1.028 234 N HN 0.307 nan 8.380 nan 0.000 0.554 235 L N -0.274 120.950 121.223 0.001 0.000 2.628 235 L HA 0.121 4.459 4.340 -0.003 0.000 0.229 235 L C 1.648 178.558 176.870 0.066 0.000 1.137 235 L CA 0.993 55.829 54.840 -0.007 0.000 0.909 235 L CB 0.171 42.190 42.059 -0.067 0.000 1.137 235 L HN 0.229 nan 8.230 nan 0.000 0.470 236 T N -5.528 109.088 114.554 0.103 0.000 3.170 236 T HA 0.098 4.446 4.350 -0.003 0.000 0.288 236 T C 1.266 176.078 174.700 0.188 0.000 0.992 236 T CA -0.409 61.795 62.100 0.173 0.000 0.909 236 T CB 0.489 69.493 68.868 0.225 0.000 1.133 236 T HN 0.068 nan 8.240 nan 0.000 0.530 237 K N 1.844 122.309 120.400 0.109 0.000 1.965 237 K HA -0.111 4.207 4.320 -0.003 0.000 0.214 237 K C 1.478 178.136 176.600 0.097 0.000 1.046 237 K CA 1.999 58.357 56.287 0.118 0.000 0.944 237 K CB -0.157 32.377 32.500 0.057 0.000 0.726 237 K HN 0.241 nan 8.250 nan 0.000 0.441 238 D N 0.353 120.715 120.400 -0.064 0.000 2.249 238 D HA -0.036 4.602 4.640 -0.003 0.000 0.205 238 D C 0.293 176.188 176.300 -0.675 0.000 0.962 238 D CA 0.754 54.615 54.000 -0.231 0.000 0.860 238 D CB 0.409 41.122 40.800 -0.145 0.000 0.955 238 D HN 0.291 nan 8.370 nan 0.000 0.505 239 R N -1.547 118.651 120.500 -0.504 0.000 2.774 239 R HA 0.301 4.639 4.340 -0.003 0.000 0.279 239 R C -1.596 174.654 176.300 -0.082 0.000 1.022 239 R CA -0.726 55.053 56.100 -0.535 0.000 0.855 239 R CB 0.388 30.470 30.300 -0.364 0.000 1.279 239 R HN -0.210 nan 8.270 nan 0.000 0.485 240 c N 1.739 120.359 118.600 0.033 0.000 2.442 240 c HA 0.319 4.887 4.570 -0.003 0.000 0.362 240 c C 0.298 174.473 174.090 0.142 0.000 1.242 240 c CA -0.287 56.123 56.329 0.135 0.000 1.741 240 c CB -0.671 41.867 42.510 0.047 0.000 2.378 240 c HN 0.726 nan 8.230 nan 0.000 0.549 241 K N 5.160 125.676 120.400 0.193 0.000 2.436 241 K HA 0.046 4.364 4.320 -0.003 0.000 0.282 241 K C -1.465 175.274 176.600 0.233 0.000 1.044 241 K CA -0.704 55.667 56.287 0.140 0.000 1.028 241 K CB 0.661 33.197 32.500 0.060 0.000 0.919 241 K HN 0.335 nan 8.250 nan 0.000 0.474 242 P HA -0.225 nan 4.420 nan 0.000 0.214 242 P C -0.274 177.145 177.300 0.198 0.000 1.169 242 P CA 1.127 64.324 63.100 0.161 0.000 0.908 242 P CB 0.017 31.771 31.700 0.091 0.000 0.791 243 V N -4.742 115.242 119.914 0.116 0.000 2.925 243 V HA 0.786 4.905 4.120 -0.003 0.000 0.311 243 V C -0.919 175.166 176.094 -0.014 0.000 1.104 243 V CA -1.080 61.262 62.300 0.071 0.000 0.954 243 V CB 2.049 33.911 31.823 0.064 0.000 1.022 243 V HN -0.052 nan 8.190 nan 0.000 0.427 244 N N 0.689 119.337 118.700 -0.087 0.000 2.484 244 N HA 0.748 5.486 4.740 -0.003 0.000 0.269 244 N C -1.349 174.009 175.510 -0.253 0.000 1.237 244 N CA -0.179 52.744 53.050 -0.211 0.000 0.838 244 N CB 2.852 41.117 38.487 -0.369 0.000 1.593 244 N HN 0.944 nan 8.380 nan 0.000 0.485 245 T N 1.827 116.110 114.554 -0.452 0.000 2.881 245 T HA 0.535 4.883 4.350 -0.003 0.000 0.290 245 T C -1.261 173.033 174.700 -0.676 0.000 1.000 245 T CA -0.242 61.547 62.100 -0.519 0.000 0.978 245 T CB 0.192 68.570 68.868 -0.817 0.000 0.997 245 T HN 0.261 nan 8.240 nan 0.000 0.443 246 F N 1.527 121.282 119.950 -0.326 0.000 2.458 246 F HA 0.656 5.182 4.527 -0.002 0.000 0.330 246 F C 0.159 175.677 175.800 -0.470 0.000 1.082 246 F CA -1.039 56.749 58.000 -0.352 0.000 0.995 246 F CB 1.337 40.202 39.000 -0.226 0.000 1.170 246 F HN 0.152 nan 8.300 nan 0.000 0.478 247 V N 2.745 122.503 119.914 -0.261 0.000 2.417 247 V HA 0.230 4.348 4.120 -0.003 0.000 0.291 247 V C -0.095 175.848 176.094 -0.251 0.000 1.024 247 V CA -0.776 61.409 62.300 -0.192 0.000 0.861 247 V CB 1.157 32.973 31.823 -0.012 0.000 0.985 247 V HN 0.669 nan 8.190 nan 0.000 0.436 248 H N 3.817 122.911 119.070 0.041 0.000 2.595 248 H HA 0.435 4.990 4.556 -0.003 0.000 0.264 248 H C -0.071 175.273 175.328 0.027 0.000 1.503 248 H CA -0.148 55.911 56.048 0.019 0.000 1.142 248 H CB 0.305 30.047 29.762 -0.033 0.000 1.554 248 H HN 0.615 nan 8.280 nan 0.000 0.501 249 E N 0.084 120.346 120.200 0.103 0.000 2.393 249 E HA 0.238 4.586 4.350 -0.003 0.000 0.265 249 E C -0.091 176.556 176.600 0.079 0.000 0.941 249 E CA -0.820 55.633 56.400 0.089 0.000 0.801 249 E CB 2.232 31.984 29.700 0.086 0.000 1.313 249 E HN 0.097 nan 8.360 nan 0.000 0.435 250 S N 0.103 115.844 115.700 0.068 0.000 2.603 250 S HA 0.061 4.529 4.470 -0.003 0.000 0.268 250 S C 1.178 175.821 174.600 0.071 0.000 1.317 250 S CA -0.481 57.757 58.200 0.063 0.000 1.012 250 S CB 0.368 63.597 63.200 0.050 0.000 0.926 250 S HN 0.464 nan 8.310 nan 0.000 0.539 251 L N 4.610 125.875 121.223 0.070 0.000 1.989 251 L HA 0.022 4.360 4.340 -0.003 0.000 0.211 251 L C 2.564 179.471 176.870 0.061 0.000 1.071 251 L CA 2.697 57.586 54.840 0.081 0.000 0.749 251 L CB -1.693 40.410 42.059 0.072 0.000 0.890 251 L HN 0.882 nan 8.230 nan 0.000 0.431 252 A N -0.793 122.053 122.820 0.043 0.000 1.903 252 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 252 A C 2.027 179.626 177.584 0.025 0.000 1.191 252 A CA 2.222 54.275 52.037 0.028 0.000 0.638 252 A CB -1.021 17.994 19.000 0.026 0.000 0.823 252 A HN 0.571 nan 8.150 nan 0.000 0.451 253 D N -0.724 119.698 120.400 0.037 0.000 2.144 253 D HA -0.070 4.568 4.640 -0.003 0.000 0.199 253 D C 1.973 178.293 176.300 0.033 0.000 0.984 253 D CA 1.275 55.297 54.000 0.037 0.000 0.834 253 D CB -0.275 40.555 40.800 0.050 0.000 0.955 253 D HN 0.236 nan 8.370 nan 0.000 0.465 254 V N 0.748 120.695 119.914 0.055 0.000 2.488 254 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 254 V C 2.334 178.420 176.094 -0.013 0.000 1.046 254 V CA 1.225 63.565 62.300 0.067 0.000 1.053 254 V CB -0.352 31.573 31.823 0.171 0.000 0.679 254 V HN 0.209 nan 8.190 nan 0.000 0.458 255 Q N -0.020 119.766 119.800 -0.024 0.000 2.224 255 Q HA -0.101 4.237 4.340 -0.003 0.000 0.203 255 Q C 2.271 178.210 176.000 -0.101 0.000 0.970 255 Q CA 1.538 57.290 55.803 -0.085 0.000 0.865 255 Q CB -0.267 28.444 28.738 -0.046 0.000 0.922 255 Q HN 0.661 nan 8.270 nan 0.000 0.445 256 A N 0.305 123.086 122.820 -0.066 0.000 2.167 256 A HA -0.014 4.304 4.320 -0.003 0.000 0.214 256 A C 2.170 179.681 177.584 -0.121 0.000 1.151 256 A CA 0.365 52.359 52.037 -0.072 0.000 0.735 256 A CB -0.143 18.839 19.000 -0.031 0.000 0.802 256 A HN 0.163 nan 8.150 nan 0.000 0.467 257 V N -0.822 119.017 119.914 -0.125 0.000 2.594 257 V HA -0.302 3.817 4.120 -0.003 0.000 0.253 257 V C 2.322 178.298 176.094 -0.197 0.000 1.069 257 V CA 1.848 64.059 62.300 -0.148 0.000 1.082 257 V CB -1.063 30.705 31.823 -0.090 0.000 0.680 257 V HN 0.722 nan 8.190 nan 0.000 0.469 258 c N 0.255 118.681 118.600 -0.290 0.000 2.430 258 c HA -0.058 4.511 4.570 -0.003 0.000 0.288 258 c C 2.415 176.106 174.090 -0.665 0.000 1.448 258 c CA 1.166 57.167 56.329 -0.547 0.000 1.784 258 c CB -1.321 40.903 42.510 -0.476 0.000 1.776 258 c HN 0.620 nan 8.230 nan 0.000 0.547 259 S N -0.574 114.921 115.700 -0.341 0.000 2.554 259 S HA 0.114 4.583 4.470 -0.003 0.000 0.226 259 S C 0.701 175.230 174.600 -0.119 0.000 0.980 259 S CA -0.140 57.936 58.200 -0.207 0.000 0.939 259 S CB 0.153 63.299 63.200 -0.091 0.000 0.832 259 S HN 0.710 nan 8.310 nan 0.000 0.486 260 Q N 1.412 121.110 119.800 -0.171 0.000 3.042 260 Q HA 0.352 4.691 4.340 -0.003 0.000 0.201 260 Q C -0.021 175.996 176.000 0.027 0.000 1.156 260 Q CA -0.768 54.809 55.803 -0.377 0.000 0.440 260 Q CB 0.273 28.396 28.738 -1.025 0.000 5.406 260 Q HN 0.060 nan 8.270 nan 0.000 0.316 261 K N 2.736 123.114 120.400 -0.036 0.000 2.378 261 K HA 0.023 4.342 4.320 -0.003 0.000 0.288 261 K C -0.532 176.051 176.600 -0.027 0.000 1.057 261 K CA 0.063 56.407 56.287 0.095 0.000 0.971 261 K CB 0.082 32.646 32.500 0.107 0.000 0.975 261 K HN 0.406 nan 8.250 nan 0.000 0.475 262 N N 4.077 122.702 118.700 -0.126 0.000 2.430 262 N HA 0.105 4.844 4.740 -0.003 0.000 0.265 262 N C -0.740 174.579 175.510 -0.319 0.000 1.100 262 N CA -0.428 52.296 53.050 -0.544 0.000 0.961 262 N CB 0.730 38.952 38.487 -0.441 0.000 1.075 262 N HN 0.278 nan 8.380 nan 0.000 0.478 263 V N 0.497 120.205 119.914 -0.344 0.000 3.102 263 V HA 0.798 4.917 4.120 -0.003 0.000 0.312 263 V C 0.068 176.054 176.094 -0.180 0.000 1.135 263 V CA -1.289 60.893 62.300 -0.197 0.000 1.022 263 V CB 0.984 32.720 31.823 -0.144 0.000 1.056 263 V HN 0.679 nan 8.190 nan 0.000 0.436 264 A N 0.826 123.576 122.820 -0.116 0.000 2.425 264 A HA 0.562 4.880 4.320 -0.003 0.000 0.249 264 A C 0.513 178.051 177.584 -0.077 0.000 1.084 264 A CA -0.097 51.887 52.037 -0.089 0.000 0.781 264 A CB -0.199 18.764 19.000 -0.061 0.000 1.019 264 A HN 1.164 nan 8.150 nan 0.000 0.490 265 c N 1.306 119.868 118.600 -0.062 0.000 2.560 265 c HA 0.245 4.813 4.570 -0.003 0.000 0.334 265 c C 2.085 176.163 174.090 -0.021 0.000 1.404 265 c CA -0.672 55.635 56.329 -0.036 0.000 2.410 265 c CB 0.202 42.696 42.510 -0.027 0.000 2.268 265 c HN 0.974 nan 8.230 nan 0.000 0.673 266 K N 1.232 121.635 120.400 0.005 0.000 2.097 266 K HA -0.128 4.190 4.320 -0.003 0.000 0.205 266 K C 1.330 177.929 176.600 -0.002 0.000 1.050 266 K CA 1.861 58.153 56.287 0.008 0.000 0.938 266 K CB -0.487 32.032 32.500 0.033 0.000 0.718 266 K HN 0.772 nan 8.250 nan 0.000 0.442 267 N N -0.108 118.585 118.700 -0.013 0.000 2.571 267 N HA -0.037 4.702 4.740 -0.003 0.000 0.189 267 N C 1.089 176.582 175.510 -0.028 0.000 1.154 267 N CA 1.094 54.129 53.050 -0.025 0.000 0.907 267 N CB 0.391 38.848 38.487 -0.049 0.000 0.977 267 N HN 0.294 nan 8.380 nan 0.000 0.449 268 G N -1.178 107.604 108.800 -0.028 0.000 2.259 268 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 268 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 268 G C -0.144 174.735 174.900 -0.035 0.000 1.001 268 G CA -0.044 45.039 45.100 -0.029 0.000 0.627 268 G HN 0.463 nan 8.290 nan 0.000 0.501 269 Q N 0.738 120.513 119.800 -0.040 0.000 2.428 269 Q HA 0.421 4.760 4.340 -0.003 0.000 0.276 269 Q C 1.407 177.378 176.000 -0.048 0.000 1.059 269 Q CA 1.088 56.867 55.803 -0.040 0.000 0.923 269 Q CB 0.513 29.223 28.738 -0.045 0.000 1.283 269 Q HN 0.519 nan 8.270 nan 0.000 0.447 270 T N -2.464 112.063 114.554 -0.044 0.000 3.174 270 T HA 0.060 4.408 4.350 -0.003 0.000 0.269 270 T C 0.371 175.021 174.700 -0.084 0.000 1.017 270 T CA -0.456 61.602 62.100 -0.071 0.000 0.899 270 T CB -0.087 68.746 68.868 -0.058 0.000 1.077 270 T HN 0.636 nan 8.240 nan 0.000 0.552 271 N N 0.659 119.340 118.700 -0.032 0.000 2.378 271 N HA 0.124 4.863 4.740 -0.003 0.000 0.243 271 N C -0.544 174.974 175.510 0.013 0.000 1.137 271 N CA -0.433 52.650 53.050 0.055 0.000 0.862 271 N CB -0.633 37.949 38.487 0.159 0.000 1.116 271 N HN 0.272 nan 8.380 nan 0.000 0.499 272 c N 0.843 119.336 118.600 -0.179 0.000 2.358 272 c HA 0.504 5.072 4.570 -0.003 0.000 0.342 272 c C -0.670 173.163 174.090 -0.429 0.000 1.234 272 c CA -0.423 55.807 56.329 -0.166 0.000 1.969 272 c CB -0.490 41.952 42.510 -0.115 0.000 2.346 272 c HN 0.411 nan 8.230 nan 0.000 0.525 273 Y N 1.693 121.934 120.300 -0.099 0.000 2.338 273 Y HA 0.418 4.967 4.550 -0.003 0.000 0.333 273 Y C 0.156 175.973 175.900 -0.138 0.000 0.968 273 Y CA -0.224 57.811 58.100 -0.108 0.000 1.123 273 Y CB 1.022 39.414 38.460 -0.113 0.000 1.165 273 Y HN 0.608 nan 8.280 nan 0.000 0.452 274 Q N 2.454 122.236 119.800 -0.031 0.000 2.257 274 Q HA 0.417 4.756 4.340 -0.003 0.000 0.255 274 Q C -0.366 175.597 176.000 -0.062 0.000 0.920 274 Q CA -0.747 55.025 55.803 -0.053 0.000 0.927 274 Q CB 1.124 29.820 28.738 -0.070 0.000 1.229 274 Q HN 0.775 nan 8.270 nan 0.000 0.433 275 S N 3.396 119.089 115.700 -0.011 0.000 2.548 275 S HA 0.080 4.548 4.470 -0.003 0.000 0.277 275 S C 0.549 175.236 174.600 0.144 0.000 1.315 275 S CA -0.487 57.712 58.200 -0.002 0.000 1.050 275 S CB 0.396 63.637 63.200 0.068 0.000 0.918 275 S HN 0.636 nan 8.310 nan 0.000 0.497 276 Y N 3.137 123.510 120.300 0.121 0.000 2.049 276 Y HA -0.068 4.481 4.550 -0.003 0.000 0.277 276 Y C 2.057 178.100 175.900 0.240 0.000 1.143 276 Y CA 0.755 58.927 58.100 0.119 0.000 1.115 276 Y CB -1.304 37.203 38.460 0.079 0.000 0.975 276 Y HN 0.640 nan 8.280 nan 0.000 0.487 277 S N -0.263 115.649 115.700 0.353 0.000 2.641 277 S HA 0.313 4.781 4.470 -0.003 0.000 0.261 277 S C 0.342 175.009 174.600 0.113 0.000 1.257 277 S CA -0.231 58.099 58.200 0.217 0.000 0.983 277 S CB 0.724 64.003 63.200 0.131 0.000 0.990 277 S HN 0.370 nan 8.310 nan 0.000 0.572 278 T N -0.629 113.858 114.554 -0.112 0.000 2.929 278 T HA 0.728 5.077 4.350 -0.003 0.000 0.284 278 T C -0.380 174.279 174.700 -0.068 0.000 1.014 278 T CA -0.835 61.102 62.100 -0.272 0.000 1.051 278 T CB 0.565 69.202 68.868 -0.385 0.000 1.028 278 T HN 0.442 nan 8.240 nan 0.000 0.485 279 M N 1.404 120.991 119.600 -0.023 0.000 2.690 279 M HA 0.434 4.912 4.480 -0.003 0.000 0.302 279 M C 0.108 176.436 176.300 0.046 0.000 1.234 279 M CA -1.018 54.303 55.300 0.035 0.000 0.853 279 M CB 2.454 35.101 32.600 0.078 0.000 1.748 279 M HN 0.728 nan 8.290 nan 0.000 0.469 280 S N 2.830 118.573 115.700 0.073 0.000 2.405 280 S HA 0.500 4.968 4.470 -0.003 0.000 0.291 280 S C -0.613 174.094 174.600 0.179 0.000 1.137 280 S CA -0.683 57.579 58.200 0.103 0.000 1.061 280 S CB -0.822 62.438 63.200 0.100 0.000 1.001 280 S HN 0.529 nan 8.310 nan 0.000 0.507 281 I N 2.003 122.660 120.570 0.144 0.000 2.846 281 I HA 0.723 4.891 4.170 -0.003 0.000 0.307 281 I C -0.668 175.538 176.117 0.148 0.000 1.053 281 I CA -0.757 60.612 61.300 0.116 0.000 1.050 281 I CB 2.506 40.539 38.000 0.054 0.000 1.239 281 I HN 0.251 nan 8.210 nan 0.000 0.439 282 T N 2.534 117.165 114.554 0.128 0.000 2.864 282 T HA 0.248 4.596 4.350 -0.003 0.000 0.299 282 T C -0.963 173.817 174.700 0.134 0.000 1.011 282 T CA -0.327 61.868 62.100 0.159 0.000 0.975 282 T CB 0.660 69.679 68.868 0.253 0.000 0.962 282 T HN 0.762 nan 8.240 nan 0.000 0.448 283 D N 2.287 122.742 120.400 0.091 0.000 2.249 283 D HA 0.179 4.817 4.640 -0.003 0.000 0.246 283 D C -0.610 175.750 176.300 0.100 0.000 1.114 283 D CA -0.499 53.541 54.000 0.066 0.000 0.854 283 D CB 0.845 41.676 40.800 0.051 0.000 1.132 283 D HN 0.373 nan 8.370 nan 0.000 0.461 284 c N 4.725 123.374 118.600 0.083 0.000 2.271 284 c HA 0.541 5.109 4.570 -0.003 0.000 0.323 284 c C 0.345 174.503 174.090 0.113 0.000 1.245 284 c CA -0.727 55.648 56.329 0.077 0.000 1.548 284 c CB -0.508 41.983 42.510 -0.031 0.000 2.214 284 c HN 0.529 nan 8.230 nan 0.000 0.477 285 R N 1.458 122.083 120.500 0.207 0.000 2.637 285 R HA 0.385 4.724 4.340 -0.003 0.000 0.291 285 R C -0.200 176.303 176.300 0.338 0.000 0.963 285 R CA -0.369 55.870 56.100 0.232 0.000 0.901 285 R CB 1.114 31.496 30.300 0.137 0.000 1.160 285 R HN 0.738 nan 8.270 nan 0.000 0.457 286 E N 1.669 122.034 120.200 0.276 0.000 2.366 286 E HA -0.004 4.344 4.350 -0.003 0.000 0.266 286 E C 0.066 176.665 176.600 -0.002 0.000 1.015 286 E CA -0.102 56.317 56.400 0.032 0.000 0.906 286 E CB 0.741 30.437 29.700 -0.006 0.000 0.979 286 E HN 0.652 nan 8.360 nan 0.000 0.443 287 T N 0.752 115.271 114.554 -0.059 0.000 2.773 287 T HA 0.179 4.527 4.350 -0.003 0.000 0.337 287 T C 1.157 175.839 174.700 -0.031 0.000 1.086 287 T CA -0.006 62.080 62.100 -0.024 0.000 0.998 287 T CB 0.857 69.708 68.868 -0.028 0.000 1.281 287 T HN 0.470 nan 8.240 nan 0.000 0.525 288 G N -0.460 108.328 108.800 -0.019 0.000 2.608 288 G HA2 0.028 3.986 3.960 -0.003 0.000 0.210 288 G HA3 0.028 3.986 3.960 -0.003 0.000 0.210 288 G C 1.841 176.727 174.900 -0.024 0.000 1.139 288 G CA 0.653 45.744 45.100 -0.015 0.000 0.812 288 G HN 0.900 nan 8.290 nan 0.000 0.529 289 S N 0.589 116.272 115.700 -0.028 0.000 2.423 289 S HA 0.010 4.478 4.470 -0.003 0.000 0.231 289 S C 1.596 176.167 174.600 -0.047 0.000 1.014 289 S CA 0.906 59.087 58.200 -0.031 0.000 0.965 289 S CB -0.484 62.699 63.200 -0.027 0.000 0.785 289 S HN 0.405 nan 8.310 nan 0.000 0.495 290 S N 1.550 117.205 115.700 -0.075 0.000 2.558 290 S HA 0.278 4.746 4.470 -0.003 0.000 0.288 290 S C -0.461 174.099 174.600 -0.066 0.000 1.318 290 S CA -0.212 57.924 58.200 -0.107 0.000 1.056 290 S CB 0.184 63.261 63.200 -0.206 0.000 0.853 290 S HN 0.623 nan 8.310 nan 0.000 0.505 291 K N 3.158 123.528 120.400 -0.050 0.000 2.587 291 K HA 0.179 4.497 4.320 -0.003 0.000 0.256 291 K C -1.675 174.936 176.600 0.019 0.000 0.974 291 K CA -0.696 55.589 56.287 -0.004 0.000 0.855 291 K CB 0.791 33.285 32.500 -0.009 0.000 1.292 291 K HN 0.717 nan 8.250 nan 0.000 0.444 292 Y N 6.136 126.411 120.300 -0.042 0.000 2.717 292 Y HA 0.087 4.636 4.550 -0.002 0.000 0.330 292 Y C -1.579 174.309 175.900 -0.020 0.000 1.217 292 Y CA -0.551 57.532 58.100 -0.027 0.000 1.506 292 Y CB 0.875 39.325 38.460 -0.015 0.000 1.268 292 Y HN 0.511 nan 8.280 nan 0.000 0.561 293 P HA 0.082 nan 4.420 nan 0.000 0.266 293 P C -0.864 176.269 177.300 -0.278 0.000 1.381 293 P CA 0.175 62.753 63.100 -0.870 0.000 0.940 293 P CB 0.176 31.256 31.700 -1.033 0.000 1.435 294 N N 0.604 119.206 118.700 -0.163 0.000 2.767 294 N HA 0.168 4.906 4.740 -0.003 0.000 0.238 294 N C -0.725 174.741 175.510 -0.073 0.000 1.083 294 N CA -0.427 52.566 53.050 -0.094 0.000 0.964 294 N CB 0.293 38.731 38.487 -0.082 0.000 1.252 294 N HN 0.059 nan 8.380 nan 0.000 0.512 295 c N 2.473 121.043 118.600 -0.051 0.000 2.482 295 c HA 0.510 5.079 4.570 -0.003 0.000 0.378 295 c C 0.818 174.786 174.090 -0.203 0.000 1.284 295 c CA -0.691 55.560 56.329 -0.131 0.000 1.826 295 c CB -0.841 41.660 42.510 -0.015 0.000 2.473 295 c HN 0.572 nan 8.230 nan 0.000 0.562 296 A N 4.069 126.689 122.820 -0.333 0.000 2.331 296 A HA 0.830 5.149 4.320 -0.003 0.000 0.320 296 A C -1.261 176.096 177.584 -0.379 0.000 1.138 296 A CA -0.309 51.590 52.037 -0.230 0.000 0.790 296 A CB 0.569 19.497 19.000 -0.121 0.000 1.206 296 A HN 0.807 nan 8.150 nan 0.000 0.470 297 Y N 0.912 121.228 120.300 0.027 0.000 2.545 297 Y HA 0.495 5.043 4.550 -0.003 0.000 0.348 297 Y C 0.359 176.283 175.900 0.040 0.000 1.002 297 Y CA -0.892 57.231 58.100 0.038 0.000 1.039 297 Y CB 2.155 40.644 38.460 0.049 0.000 1.271 297 Y HN 0.689 nan 8.280 nan 0.000 0.467 298 K N 0.477 121.012 120.400 0.225 0.000 2.213 298 K HA 0.525 4.844 4.320 -0.003 0.000 0.270 298 K C -1.016 175.674 176.600 0.150 0.000 1.002 298 K CA -0.617 55.758 56.287 0.145 0.000 0.868 298 K CB 1.240 33.799 32.500 0.099 0.000 1.093 298 K HN 0.538 nan 8.250 nan 0.000 0.454 299 T N 3.015 117.645 114.554 0.127 0.000 2.761 299 T HA 0.151 4.499 4.350 -0.003 0.000 0.296 299 T C -0.557 174.194 174.700 0.084 0.000 0.934 299 T CA -0.176 61.998 62.100 0.123 0.000 1.091 299 T CB 0.529 69.472 68.868 0.125 0.000 0.896 299 T HN 0.617 nan 8.240 nan 0.000 0.515 300 T N 3.284 117.887 114.554 0.081 0.000 2.991 300 T HA 0.334 4.682 4.350 -0.003 0.000 0.347 300 T C -0.239 174.488 174.700 0.045 0.000 1.122 300 T CA -0.943 61.191 62.100 0.055 0.000 1.062 300 T CB 1.212 70.115 68.868 0.058 0.000 1.043 300 T HN 0.364 nan 8.240 nan 0.000 0.491 301 Q N 2.277 122.087 119.800 0.017 0.000 2.373 301 Q HA 0.697 5.036 4.340 -0.003 0.000 0.255 301 Q C -0.636 175.370 176.000 0.011 0.000 0.980 301 Q CA -0.017 55.785 55.803 -0.001 0.000 0.882 301 Q CB 0.687 29.393 28.738 -0.054 0.000 1.249 301 Q HN 0.975 nan 8.270 nan 0.000 0.438 302 A N 3.357 126.189 122.820 0.020 0.000 2.586 302 A HA 0.598 4.916 4.320 -0.003 0.000 0.291 302 A C -1.555 176.043 177.584 0.023 0.000 1.062 302 A CA -0.878 51.171 52.037 0.020 0.000 0.666 302 A CB 1.156 20.175 19.000 0.031 0.000 1.281 302 A HN 0.767 nan 8.150 nan 0.000 0.421 303 N N 0.792 119.497 118.700 0.008 0.000 2.569 303 N HA 0.508 5.246 4.740 -0.003 0.000 0.254 303 N C -0.778 174.712 175.510 -0.033 0.000 1.004 303 N CA -0.464 52.581 53.050 -0.008 0.000 0.904 303 N CB 1.135 39.608 38.487 -0.024 0.000 1.165 303 N HN 0.600 nan 8.380 nan 0.000 0.513 304 K N 0.303 120.690 120.400 -0.022 0.000 2.430 304 K HA 0.451 4.769 4.320 -0.003 0.000 0.268 304 K C -0.879 175.687 176.600 -0.057 0.000 1.043 304 K CA -0.889 55.367 56.287 -0.050 0.000 0.899 304 K CB 1.374 33.900 32.500 0.042 0.000 1.472 304 K HN 0.334 nan 8.250 nan 0.000 0.451 305 H N 1.133 120.238 119.070 0.060 0.000 2.610 305 H HA 0.258 4.813 4.556 -0.002 0.000 0.336 305 H C 0.125 175.476 175.328 0.037 0.000 1.087 305 H CA -0.338 55.739 56.048 0.049 0.000 1.405 305 H CB 0.845 30.631 29.762 0.039 0.000 1.460 305 H HN 0.474 nan 8.280 nan 0.000 0.538 306 I N 0.463 121.116 120.570 0.137 0.000 2.392 306 I HA 0.420 4.589 4.170 -0.003 0.000 0.295 306 I C -0.374 175.662 176.117 -0.135 0.000 0.985 306 I CA -0.668 60.641 61.300 0.014 0.000 1.221 306 I CB 1.036 39.107 38.000 0.120 0.000 1.366 306 I HN 0.304 nan 8.210 nan 0.000 0.467 307 I N 6.929 127.302 120.570 -0.329 0.000 2.339 307 I HA 0.451 4.620 4.170 -0.003 0.000 0.290 307 I C -0.146 175.703 176.117 -0.447 0.000 0.994 307 I CA -0.697 60.432 61.300 -0.284 0.000 1.191 307 I CB 1.749 39.625 38.000 -0.206 0.000 1.343 307 I HN 0.600 nan 8.210 nan 0.000 0.458 308 V N 3.160 122.912 119.914 -0.271 0.000 2.960 308 V HA 0.932 5.050 4.120 -0.003 0.000 0.315 308 V C -0.139 175.903 176.094 -0.086 0.000 1.087 308 V CA -0.851 61.302 62.300 -0.244 0.000 0.982 308 V CB 1.743 33.422 31.823 -0.240 0.000 1.039 308 V HN 0.704 nan 8.190 nan 0.000 0.437 309 A N 1.594 124.404 122.820 -0.016 0.000 2.276 309 A HA 0.754 5.072 4.320 -0.003 0.000 0.316 309 A C -0.195 177.331 177.584 -0.098 0.000 1.229 309 A CA -0.337 51.719 52.037 0.031 0.000 0.851 309 A CB 0.383 19.460 19.000 0.129 0.000 1.165 309 A HN 1.089 nan 8.150 nan 0.000 0.513 310 c N 1.798 120.316 118.600 -0.138 0.000 2.493 310 c HA 0.919 5.488 4.570 -0.003 0.000 0.326 310 c C 0.019 173.824 174.090 -0.475 0.000 1.200 310 c CA -0.268 55.765 56.329 -0.494 0.000 1.739 310 c CB 0.848 42.828 42.510 -0.883 0.000 2.300 310 c HN 1.038 nan 8.230 nan 0.000 0.500 311 E N 0.997 120.889 120.200 -0.514 0.000 2.417 311 E HA 0.552 4.901 4.350 -0.003 0.000 0.280 311 E C -0.276 176.326 176.600 0.004 0.000 1.112 311 E CA -0.105 56.243 56.400 -0.088 0.000 0.863 311 E CB 0.819 30.523 29.700 0.006 0.000 1.346 311 E HN 1.642 nan 8.360 nan 0.000 0.443 312 G N 1.095 109.981 108.800 0.143 0.000 2.681 312 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.220 312 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.220 312 G C -0.988 174.000 174.900 0.147 0.000 1.353 312 G CA -0.129 45.031 45.100 0.100 0.000 0.872 312 G HN 0.921 nan 8.290 nan 0.000 0.557 313 N N 0.874 119.623 118.700 0.080 0.000 2.572 313 N HA 0.547 5.285 4.740 -0.003 0.000 0.287 313 N C -1.940 173.593 175.510 0.037 0.000 1.136 313 N CA -0.750 52.340 53.050 0.067 0.000 0.900 313 N CB 1.284 39.796 38.487 0.041 0.000 1.484 313 N HN 0.755 nan 8.380 nan 0.000 0.526 314 P HA 0.112 nan 4.420 nan 0.000 0.269 314 P C -0.801 176.546 177.300 0.078 0.000 1.209 314 P CA -0.125 63.003 63.100 0.046 0.000 0.776 314 P CB 0.492 32.205 31.700 0.022 0.000 0.876 315 Y N 2.955 123.213 120.300 -0.070 0.000 2.644 315 Y HA 0.257 4.805 4.550 -0.002 0.000 0.354 315 Y C 0.326 176.152 175.900 -0.124 0.000 1.166 315 Y CA -0.395 57.647 58.100 -0.097 0.000 1.591 315 Y CB -0.573 37.814 38.460 -0.121 0.000 1.346 315 Y HN 0.205 nan 8.280 nan 0.000 0.497 316 V N 3.851 123.603 119.914 -0.271 0.000 3.046 316 V HA 0.749 4.868 4.120 -0.003 0.000 0.316 316 V C -2.802 173.025 176.094 -0.445 0.000 1.104 316 V CA -3.435 58.679 62.300 -0.310 0.000 1.006 316 V CB 1.824 33.544 31.823 -0.172 0.000 1.058 316 V HN 0.408 nan 8.190 nan 0.000 0.440 317 P HA 0.240 nan 4.420 nan 0.000 0.267 317 P C 0.451 177.378 177.300 -0.622 0.000 1.205 317 P CA 0.298 62.960 63.100 -0.731 0.000 0.765 317 P CB 0.917 31.843 31.700 -1.290 0.000 0.828 318 V N -0.129 119.592 119.914 -0.321 0.000 3.548 318 V HA 0.355 4.474 4.120 -0.003 0.000 0.279 318 V C 0.129 176.363 176.094 0.234 0.000 1.446 318 V CA 0.282 62.565 62.300 -0.027 0.000 1.023 318 V CB -0.953 30.866 31.823 -0.008 0.000 0.820 318 V HN 0.645 nan 8.190 nan 0.000 0.438 319 H N -0.635 118.492 119.070 0.096 0.000 3.038 319 H HA 0.577 5.131 4.556 -0.002 0.000 0.362 319 H C -2.031 173.438 175.328 0.234 0.000 1.167 319 H CA -0.819 55.378 56.048 0.248 0.000 1.197 319 H CB 1.897 31.731 29.762 0.120 0.000 1.840 319 H HN 0.097 nan 8.280 nan 0.000 0.540 320 F N 4.592 124.277 119.950 -0.440 0.000 2.390 320 F HA 0.212 4.737 4.527 -0.002 0.000 0.361 320 F C 0.343 175.673 175.800 -0.784 0.000 1.124 320 F CA -0.048 57.623 58.000 -0.549 0.000 1.149 320 F CB 0.933 39.304 39.000 -1.048 0.000 1.160 320 F HN 0.800 nan 8.300 nan 0.000 0.501 321 D N 3.541 123.470 120.400 -0.786 0.000 2.355 321 D HA 0.365 5.004 4.640 -0.003 0.000 0.233 321 D C -0.131 176.034 176.300 -0.225 0.000 0.997 321 D CA 1.167 54.966 54.000 -0.335 0.000 0.920 321 D CB 0.398 41.149 40.800 -0.082 0.000 1.063 321 D HN 0.549 nan 8.370 nan 0.000 0.465 322 A N -1.114 121.493 122.820 -0.356 0.000 2.588 322 A HA 0.656 4.974 4.320 -0.003 0.000 0.290 322 A C -1.329 176.167 177.584 -0.146 0.000 1.136 322 A CA -0.237 51.720 52.037 -0.134 0.000 0.681 322 A CB 1.369 20.333 19.000 -0.060 0.000 1.282 322 A HN 0.197 nan 8.150 nan 0.000 0.421 323 S N -0.481 115.251 115.700 0.052 0.000 2.557 323 S HA 0.771 5.240 4.470 -0.003 0.000 0.291 323 S C -0.866 173.786 174.600 0.087 0.000 1.116 323 S CA -0.268 57.998 58.200 0.110 0.000 0.992 323 S CB 1.169 64.499 63.200 0.216 0.000 1.028 323 S HN 2.174 nan 8.310 nan 0.000 0.484 324 V N 0.000 119.979 119.914 0.108 0.000 2.409 324 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 324 V CA 0.000 62.366 62.300 0.110 0.000 1.235 324 V CB 0.000 31.863 31.823 0.067 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556