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 2ria_1_C DATA FIRST_RESID 210 DATA SEQUENCE QVEALQGQVQ HLQAAFSQYK KVELFPNGQS VGEKIFKTAG FVKPFTEAQL DATA SEQUENCE LcTQAGGQLA SPRSAAENAA LQQLVVAKNE AAFLSMTDSK TEGKFTYPTG DATA SEQUENCE ESLVYSNWAP GEPNDDGGSE DcVEIFTNGK WNDRAcGEKR LVVcEF 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 210 Q HA 0.000 nan 4.340 nan 0.000 0.214 210 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 210 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 210 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 211 V N 2.305 122.217 119.914 -0.004 0.000 2.568 211 V HA -0.231 3.890 4.120 0.002 0.000 0.253 211 V C 1.606 177.699 176.094 -0.002 0.000 1.072 211 V CA 2.450 64.748 62.300 -0.003 0.000 1.084 211 V CB -0.418 31.404 31.823 -0.003 0.000 0.676 211 V HN 0.346 nan 8.190 nan 0.000 0.469 212 E N 0.107 120.307 120.200 -0.001 0.000 2.230 212 E HA 0.021 4.372 4.350 0.002 0.000 0.192 212 E C 2.299 178.900 176.600 0.000 0.000 0.987 212 E CA 0.897 57.297 56.400 0.000 0.000 0.841 212 E CB -0.223 29.477 29.700 0.000 0.000 0.783 212 E HN 0.595 nan 8.360 nan 0.000 0.481 213 A N 1.167 123.985 122.820 -0.002 0.000 2.015 213 A HA -0.114 4.207 4.320 0.002 0.000 0.219 213 A C 2.077 179.659 177.584 -0.004 0.000 1.163 213 A CA 0.740 52.775 52.037 -0.004 0.000 0.646 213 A CB -0.238 18.757 19.000 -0.007 0.000 0.806 213 A HN 0.190 nan 8.150 nan 0.000 0.448 214 L N -0.770 120.452 121.223 -0.003 0.000 2.313 214 L HA -0.046 4.295 4.340 0.002 0.000 0.214 214 L C 2.231 179.104 176.870 0.004 0.000 1.119 214 L CA 1.335 56.174 54.840 -0.002 0.000 0.809 214 L CB -0.401 41.656 42.059 -0.004 0.000 0.933 214 L HN 0.315 nan 8.230 nan 0.000 0.449 215 Q N -0.408 119.395 119.800 0.006 0.000 2.046 215 Q HA -0.042 4.299 4.340 0.002 0.000 0.200 215 Q C 2.149 178.162 176.000 0.021 0.000 0.975 215 Q CA 1.530 57.340 55.803 0.011 0.000 0.836 215 Q CB -0.942 27.801 28.738 0.009 0.000 0.896 215 Q HN 0.563 nan 8.270 nan 0.000 0.428 216 G N 0.983 109.794 108.800 0.018 0.000 2.462 216 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 216 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 216 G C 1.410 176.338 174.900 0.046 0.000 1.121 216 G CA 0.673 45.790 45.100 0.028 0.000 0.758 216 G HN 0.345 nan 8.290 nan 0.000 0.559 217 Q N -0.381 119.439 119.800 0.032 0.000 2.033 217 Q HA 0.028 4.369 4.340 0.002 0.000 0.196 217 Q C 2.859 178.909 176.000 0.083 0.000 0.970 217 Q CA 1.026 56.858 55.803 0.047 0.000 0.828 217 Q CB -0.250 28.496 28.738 0.014 0.000 0.895 217 Q HN 0.345 nan 8.270 nan 0.000 0.440 218 V N 1.168 121.109 119.914 0.045 0.000 2.392 218 V HA -0.287 3.834 4.120 0.002 0.000 0.249 218 V C 2.208 178.329 176.094 0.045 0.000 1.059 218 V CA 1.935 64.255 62.300 0.032 0.000 1.051 218 V CB -0.474 31.355 31.823 0.011 0.000 0.658 218 V HN 0.308 nan 8.190 nan 0.000 0.455 219 Q N -0.591 119.243 119.800 0.056 0.000 2.046 219 Q HA -0.197 4.144 4.340 0.002 0.000 0.200 219 Q C 2.313 178.357 176.000 0.073 0.000 0.975 219 Q CA 1.900 57.736 55.803 0.055 0.000 0.836 219 Q CB -0.475 28.295 28.738 0.052 0.000 0.896 219 Q HN 0.812 nan 8.270 nan 0.000 0.428 220 H N -0.625 118.456 119.070 0.017 0.000 2.353 220 H HA -0.118 4.439 4.556 0.001 0.000 0.300 220 H C 1.673 177.022 175.328 0.036 0.000 1.090 220 H CA 1.423 57.485 56.048 0.023 0.000 1.327 220 H CB 0.037 29.808 29.762 0.014 0.000 1.383 220 H HN 0.264 nan 8.280 nan 0.000 0.508 221 L N 1.509 122.756 121.223 0.040 0.000 2.046 221 L HA -0.169 4.173 4.340 0.002 0.000 0.208 221 L C 2.843 179.716 176.870 0.005 0.000 1.077 221 L CA 1.533 56.372 54.840 -0.002 0.000 0.747 221 L CB -0.771 41.312 42.059 0.040 0.000 0.896 221 L HN 0.329 nan 8.230 nan 0.000 0.432 222 Q N -1.515 118.300 119.800 0.025 0.000 2.084 222 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 222 Q C 2.255 178.300 176.000 0.075 0.000 0.978 222 Q CA 1.629 57.480 55.803 0.079 0.000 0.844 222 Q CB -0.263 28.508 28.738 0.054 0.000 0.898 222 Q HN 0.610 nan 8.270 nan 0.000 0.426 223 A N 0.950 123.763 122.820 -0.011 0.000 1.873 223 A HA -0.078 4.244 4.320 0.002 0.000 0.215 223 A C 2.286 179.835 177.584 -0.058 0.000 1.186 223 A CA 1.503 53.517 52.037 -0.038 0.000 0.616 223 A CB -0.787 18.175 19.000 -0.063 0.000 0.823 223 A HN 0.393 nan 8.150 nan 0.000 0.442 224 A N -1.190 121.537 122.820 -0.155 0.000 1.902 224 A HA -0.047 4.274 4.320 0.002 0.000 0.217 224 A C 2.047 179.671 177.584 0.066 0.000 1.181 224 A CA 1.666 53.636 52.037 -0.112 0.000 0.623 224 A CB -0.735 18.106 19.000 -0.265 0.000 0.818 224 A HN 0.652 nan 8.150 nan 0.000 0.443 225 F N 0.893 120.823 119.950 -0.034 0.000 2.134 225 F HA -0.132 4.396 4.527 0.002 0.000 0.299 225 F C 2.702 178.576 175.800 0.124 0.000 1.097 225 F CA 1.640 59.683 58.000 0.072 0.000 1.264 225 F CB -0.609 38.411 39.000 0.033 0.000 1.001 225 F HN 0.233 nan 8.300 nan 0.000 0.479 226 S N -0.454 115.233 115.700 -0.022 0.000 2.382 226 S HA -0.279 4.192 4.470 0.002 0.000 0.228 226 S C 2.176 176.689 174.600 -0.145 0.000 1.027 226 S CA 1.611 59.729 58.200 -0.136 0.000 0.991 226 S CB -0.583 62.600 63.200 -0.029 0.000 0.823 226 S HN 0.698 nan 8.310 nan 0.000 0.469 227 Q N -0.837 118.922 119.800 -0.068 0.000 2.046 227 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 227 Q C 2.023 177.985 176.000 -0.065 0.000 0.975 227 Q CA 1.839 57.608 55.803 -0.057 0.000 0.836 227 Q CB -0.451 28.275 28.738 -0.020 0.000 0.896 227 Q HN 0.820 nan 8.270 nan 0.000 0.428 228 Y N 1.121 121.332 120.300 -0.148 0.000 2.207 228 Y HA -0.198 4.353 4.550 0.001 0.000 0.287 228 Y C 1.727 177.505 175.900 -0.203 0.000 1.156 228 Y CA 1.884 59.901 58.100 -0.138 0.000 1.182 228 Y CB -0.019 38.383 38.460 -0.095 0.000 0.979 228 Y HN 0.011 nan 8.280 nan 0.000 0.521 229 K N 0.545 120.578 120.400 -0.610 0.000 2.026 229 K HA -0.172 4.149 4.320 0.002 0.000 0.208 229 K C 2.093 178.436 176.600 -0.429 0.000 1.048 229 K CA 2.037 57.916 56.287 -0.681 0.000 0.929 229 K CB -0.160 31.992 32.500 -0.579 0.000 0.713 229 K HN 0.310 nan 8.250 nan 0.000 0.439 230 K N 0.553 120.786 120.400 -0.279 0.000 2.057 230 K HA -0.123 4.198 4.320 0.002 0.000 0.207 230 K C 2.109 178.629 176.600 -0.134 0.000 1.049 230 K CA 1.378 57.565 56.287 -0.167 0.000 0.931 230 K CB -0.218 32.205 32.500 -0.128 0.000 0.714 230 K HN -0.044 nan 8.250 nan 0.000 0.440 231 V N 1.691 121.506 119.914 -0.166 0.000 2.343 231 V HA -0.250 3.871 4.120 0.002 0.000 0.247 231 V C 2.410 178.442 176.094 -0.102 0.000 1.051 231 V CA 2.134 64.380 62.300 -0.089 0.000 1.036 231 V CB -0.480 31.302 31.823 -0.068 0.000 0.654 231 V HN 0.369 nan 8.190 nan 0.000 0.451 232 E N 0.810 120.823 120.200 -0.311 0.000 2.077 232 E HA -0.197 4.154 4.350 0.002 0.000 0.193 232 E C 1.936 178.443 176.600 -0.154 0.000 0.989 232 E CA 1.625 57.847 56.400 -0.296 0.000 0.800 232 E CB -0.506 28.847 29.700 -0.577 0.000 0.746 232 E HN 0.581 nan 8.360 nan 0.000 0.452 233 L N -0.356 120.786 121.223 -0.135 0.000 2.376 233 L HA 0.038 4.379 4.340 0.002 0.000 0.219 233 L C 0.716 177.600 176.870 0.024 0.000 1.133 233 L CA -0.127 54.681 54.840 -0.053 0.000 0.816 233 L CB -0.252 41.777 42.059 -0.049 0.000 0.933 233 L HN 0.100 nan 8.230 nan 0.000 0.449 234 F N 3.125 123.021 119.950 -0.091 0.000 2.411 234 F HA 0.313 4.841 4.527 0.001 0.000 0.355 234 F C -1.607 174.165 175.800 -0.047 0.000 1.117 234 F CA -2.305 55.659 58.000 -0.060 0.000 1.139 234 F CB 0.913 39.877 39.000 -0.059 0.000 1.120 234 F HN -0.182 nan 8.300 nan 0.000 0.493 235 P HA 0.169 nan 4.420 nan 0.000 0.291 235 P C -0.503 176.625 177.300 -0.287 0.000 1.388 235 P CA 0.199 62.858 63.100 -0.735 0.000 1.061 235 P CB 0.462 31.505 31.700 -1.096 0.000 1.534 236 N N 0.351 118.935 118.700 -0.193 0.000 2.270 236 N HA 0.145 4.886 4.740 0.002 0.000 0.198 236 N C 0.881 176.368 175.510 -0.038 0.000 1.117 236 N CA 0.324 53.311 53.050 -0.106 0.000 0.845 236 N CB 1.085 39.512 38.487 -0.099 0.000 0.980 236 N HN 0.188 nan 8.380 nan 0.000 0.486 237 G N -0.239 108.550 108.800 -0.020 0.000 2.537 237 G HA2 0.573 4.535 3.960 0.002 0.000 0.308 237 G HA3 0.573 4.535 3.960 0.002 0.000 0.308 237 G C -1.000 173.934 174.900 0.058 0.000 1.237 237 G CA -0.203 44.917 45.100 0.033 0.000 0.968 237 G HN -0.152 nan 8.290 nan 0.000 0.481 238 Q N -0.086 119.780 119.800 0.110 0.000 2.271 238 Q HA 0.444 4.785 4.340 0.002 0.000 0.268 238 Q C -1.084 174.979 176.000 0.105 0.000 1.021 238 Q CA -0.549 55.328 55.803 0.122 0.000 0.802 238 Q CB 2.061 30.910 28.738 0.184 0.000 1.282 238 Q HN 0.541 nan 8.270 nan 0.000 0.431 239 S N 1.363 117.091 115.700 0.047 0.000 2.462 239 S HA 0.701 5.172 4.470 0.002 0.000 0.294 239 S C -1.049 173.556 174.600 0.009 0.000 1.144 239 S CA -0.494 57.707 58.200 0.002 0.000 1.088 239 S CB 0.990 64.179 63.200 -0.019 0.000 1.009 239 S HN 0.387 nan 8.310 nan 0.000 0.484 240 V N 6.311 126.207 119.914 -0.028 0.000 2.559 240 V HA 0.660 4.781 4.120 0.002 0.000 0.289 240 V C 0.507 176.571 176.094 -0.050 0.000 1.036 240 V CA 0.783 63.074 62.300 -0.014 0.000 0.887 240 V CB 0.323 32.170 31.823 0.039 0.000 1.022 240 V HN 1.446 nan 8.190 nan 0.000 0.442 241 G N 6.034 114.815 108.800 -0.032 0.000 2.556 241 G HA2 -0.278 3.683 3.960 0.002 0.000 0.283 241 G HA3 -0.278 3.683 3.960 0.002 0.000 0.283 241 G C 0.430 175.306 174.900 -0.040 0.000 1.177 241 G CA 0.751 45.830 45.100 -0.035 0.000 0.978 241 G HN 0.850 nan 8.290 nan 0.000 0.554 242 E N 0.883 121.054 120.200 -0.049 0.000 2.479 242 E HA 0.149 4.501 4.350 0.002 0.000 0.193 242 E C 1.050 177.608 176.600 -0.069 0.000 1.049 242 E CA 0.265 56.641 56.400 -0.041 0.000 0.870 242 E CB 0.322 30.003 29.700 -0.031 0.000 0.944 242 E HN 0.430 nan 8.360 nan 0.000 0.492 243 K N 1.478 121.801 120.400 -0.127 0.000 2.110 243 K HA 0.412 4.733 4.320 0.002 0.000 0.263 243 K C -0.882 175.565 176.600 -0.255 0.000 0.975 243 K CA -0.353 55.797 56.287 -0.228 0.000 0.895 243 K CB 0.911 33.187 32.500 -0.373 0.000 1.060 243 K HN -0.101 nan 8.250 nan 0.000 0.448 244 I N 4.243 124.668 120.570 -0.242 0.000 2.447 244 I HA 0.283 4.454 4.170 0.002 0.000 0.287 244 I C -1.106 174.936 176.117 -0.126 0.000 1.023 244 I CA -0.849 60.373 61.300 -0.129 0.000 1.083 244 I CB 1.213 39.227 38.000 0.024 0.000 1.245 244 I HN 0.490 nan 8.210 nan 0.000 0.434 245 F N 5.242 125.235 119.950 0.072 0.000 2.422 245 F HA 0.573 5.101 4.527 0.002 0.000 0.333 245 F C 0.244 176.090 175.800 0.076 0.000 1.095 245 F CA -0.636 57.398 58.000 0.055 0.000 1.038 245 F CB 1.456 40.462 39.000 0.010 0.000 1.156 245 F HN 0.269 nan 8.300 nan 0.000 0.483 246 K N 1.197 121.781 120.400 0.306 0.000 2.535 246 K HA 0.360 4.681 4.320 0.002 0.000 0.251 246 K C -1.075 175.586 176.600 0.102 0.000 0.942 246 K CA -0.482 55.914 56.287 0.182 0.000 0.798 246 K CB 1.950 34.566 32.500 0.194 0.000 1.267 246 K HN 0.681 nan 8.250 nan 0.000 0.434 247 T N 1.778 116.337 114.554 0.009 0.000 2.907 247 T HA 0.455 4.806 4.350 0.002 0.000 0.284 247 T C 0.903 175.517 174.700 -0.143 0.000 1.004 247 T CA 0.002 62.056 62.100 -0.077 0.000 1.063 247 T CB 1.290 70.100 68.868 -0.097 0.000 0.992 247 T HN 0.649 nan 8.240 nan 0.000 0.483 248 A N 2.495 125.136 122.820 -0.299 0.000 2.169 248 A HA 0.439 4.760 4.320 0.002 0.000 0.212 248 A C 1.874 179.166 177.584 -0.487 0.000 1.153 248 A CA 0.946 52.690 52.037 -0.489 0.000 0.756 248 A CB -0.891 17.502 19.000 -1.012 0.000 0.813 248 A HN 1.824 nan 8.150 nan 0.000 0.471 249 G N -1.892 106.701 108.800 -0.345 0.000 2.176 249 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 249 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 249 G C 0.086 174.963 174.900 -0.038 0.000 0.979 249 G CA 0.599 45.610 45.100 -0.148 0.000 0.641 249 G HN 1.349 nan 8.290 nan 0.000 0.530 250 F N -0.742 119.213 119.950 0.007 0.000 2.640 250 F HA 0.865 5.393 4.527 0.001 0.000 0.324 250 F C 0.035 175.846 175.800 0.018 0.000 1.077 250 F CA -1.691 56.315 58.000 0.010 0.000 0.965 250 F CB 1.050 40.058 39.000 0.013 0.000 1.351 250 F HN 0.594 nan 8.300 nan 0.000 0.487 251 V N -0.397 119.735 119.914 0.364 0.000 2.713 251 V HA 0.862 4.983 4.120 0.002 0.000 0.307 251 V C -0.805 175.480 176.094 0.318 0.000 1.052 251 V CA -0.742 61.705 62.300 0.246 0.000 0.967 251 V CB 1.596 33.495 31.823 0.127 0.000 1.019 251 V HN 0.884 nan 8.190 nan 0.000 0.459 252 K N 2.369 122.936 120.400 0.279 0.000 2.575 252 K HA 0.575 4.896 4.320 0.002 0.000 0.279 252 K C -3.123 173.660 176.600 0.304 0.000 0.969 252 K CA -1.682 54.757 56.287 0.254 0.000 0.868 252 K CB 2.394 35.051 32.500 0.262 0.000 1.457 252 K HN 0.442 nan 8.250 nan 0.000 0.426 253 P HA 0.174 nan 4.420 nan 0.000 0.274 253 P C 0.599 177.963 177.300 0.107 0.000 1.237 253 P CA -0.420 62.836 63.100 0.260 0.000 0.793 253 P CB 0.358 32.149 31.700 0.151 0.000 0.977 254 F N 1.654 121.413 119.950 -0.319 0.000 2.043 254 F HA -0.307 4.222 4.527 0.002 0.000 0.297 254 F C 2.071 177.711 175.800 -0.268 0.000 1.118 254 F CA 2.494 60.106 58.000 -0.647 0.000 1.202 254 F CB -1.267 37.229 39.000 -0.841 0.000 0.965 254 F HN 0.218 nan 8.300 nan 0.000 0.482 255 T N 0.065 114.548 114.554 -0.118 0.000 2.699 255 T HA -0.238 4.113 4.350 0.002 0.000 0.268 255 T C 1.743 176.331 174.700 -0.187 0.000 1.036 255 T CA 1.945 63.953 62.100 -0.153 0.000 1.147 255 T CB -0.384 68.490 68.868 0.010 0.000 0.862 255 T HN 0.451 nan 8.240 nan 0.000 0.446 256 E N 0.689 120.827 120.200 -0.104 0.000 2.107 256 E HA 0.043 4.395 4.350 0.002 0.000 0.191 256 E C 2.589 179.148 176.600 -0.067 0.000 0.982 256 E CA 0.770 57.139 56.400 -0.051 0.000 0.809 256 E CB -0.169 29.539 29.700 0.015 0.000 0.756 256 E HN 0.476 nan 8.360 nan 0.000 0.459 257 A N 1.402 124.155 122.820 -0.112 0.000 1.902 257 A HA -0.268 4.053 4.320 0.002 0.000 0.217 257 A C 2.139 179.591 177.584 -0.219 0.000 1.181 257 A CA 1.597 53.574 52.037 -0.100 0.000 0.623 257 A CB -0.515 18.444 19.000 -0.068 0.000 0.818 257 A HN 0.208 nan 8.150 nan 0.000 0.443 258 Q N -0.991 118.542 119.800 -0.445 0.000 2.084 258 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 258 Q C 1.988 177.853 176.000 -0.224 0.000 0.978 258 Q CA 1.736 57.272 55.803 -0.445 0.000 0.844 258 Q CB -0.232 28.079 28.738 -0.712 0.000 0.898 258 Q HN 0.513 nan 8.270 nan 0.000 0.426 259 L N 0.573 121.694 121.223 -0.169 0.000 2.046 259 L HA -0.143 4.198 4.340 0.002 0.000 0.208 259 L C 2.052 178.897 176.870 -0.041 0.000 1.077 259 L CA 1.504 56.294 54.840 -0.083 0.000 0.747 259 L CB -0.506 41.519 42.059 -0.057 0.000 0.896 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 L N -1.612 119.597 121.223 -0.024 0.000 2.042 260 L HA -0.315 4.027 4.340 0.002 0.000 0.210 260 L C 2.563 179.447 176.870 0.024 0.000 1.076 260 L CA 1.600 56.459 54.840 0.031 0.000 0.749 260 L CB -0.706 41.401 42.059 0.080 0.000 0.893 260 L HN 0.393 nan 8.230 nan 0.000 0.432 261 c N -0.830 117.751 118.600 -0.033 0.000 2.466 261 c HA -0.121 4.450 4.570 0.002 0.000 0.278 261 c C 3.047 177.105 174.090 -0.054 0.000 1.288 261 c CA 1.253 57.544 56.329 -0.064 0.000 1.722 261 c CB -1.027 41.394 42.510 -0.149 0.000 2.017 261 c HN 0.666 nan 8.230 nan 0.000 0.488 262 T N -0.460 114.061 114.554 -0.055 0.000 2.821 262 T HA -0.213 4.138 4.350 0.002 0.000 0.267 262 T C 1.576 176.282 174.700 0.009 0.000 1.046 262 T CA 1.355 63.435 62.100 -0.033 0.000 1.139 262 T CB -0.500 68.344 68.868 -0.040 0.000 0.871 262 T HN 0.641 nan 8.240 nan 0.000 0.454 263 Q N 1.006 120.818 119.800 0.020 0.000 2.291 263 Q HA 0.218 4.559 4.340 0.002 0.000 0.205 263 Q C 2.412 178.456 176.000 0.074 0.000 0.970 263 Q CA 1.069 56.895 55.803 0.039 0.000 0.876 263 Q CB -0.273 28.486 28.738 0.035 0.000 0.935 263 Q HN 0.737 nan 8.270 nan 0.000 0.455 264 A N 0.011 122.899 122.820 0.114 0.000 2.251 264 A HA 0.317 4.638 4.320 0.002 0.000 0.209 264 A C 1.414 179.165 177.584 0.278 0.000 1.187 264 A CA 0.704 52.861 52.037 0.200 0.000 0.823 264 A CB -0.192 18.994 19.000 0.310 0.000 0.846 264 A HN 0.428 nan 8.150 nan 0.000 0.486 265 G N -2.576 106.328 108.800 0.175 0.000 2.141 265 G HA2 0.026 3.987 3.960 0.002 0.000 0.242 265 G HA3 0.026 3.987 3.960 0.002 0.000 0.242 265 G C 0.683 175.672 174.900 0.149 0.000 0.982 265 G CA 0.411 45.608 45.100 0.163 0.000 0.662 265 G HN 1.451 nan 8.290 nan 0.000 0.527 266 G N -0.961 107.844 108.800 0.009 0.000 3.247 266 G HA2 0.892 4.853 3.960 0.002 0.000 0.199 266 G HA3 0.892 4.853 3.960 0.002 0.000 0.199 266 G C -0.429 174.320 174.900 -0.252 0.000 1.172 266 G CA 0.510 45.433 45.100 -0.295 0.000 0.844 266 G HN 1.319 nan 8.290 nan 0.000 0.619 267 Q N -1.394 118.203 119.800 -0.339 0.000 2.630 267 Q HA 0.570 4.911 4.340 0.002 0.000 0.295 267 Q C -1.274 174.613 176.000 -0.188 0.000 0.944 267 Q CA -0.940 54.745 55.803 -0.196 0.000 0.766 267 Q CB 1.401 30.072 28.738 -0.112 0.000 1.471 267 Q HN 0.411 nan 8.270 nan 0.000 0.416 268 L N 1.510 122.663 121.223 -0.116 0.000 2.483 268 L HA 0.309 4.650 4.340 0.002 0.000 0.275 268 L C 0.493 177.366 176.870 0.004 0.000 1.220 268 L CA 0.056 54.855 54.840 -0.068 0.000 0.833 268 L CB 0.406 42.431 42.059 -0.057 0.000 1.102 268 L HN 0.893 nan 8.230 nan 0.000 0.490 269 A N 2.399 125.246 122.820 0.045 0.000 2.580 269 A HA 0.138 4.459 4.320 0.002 0.000 0.244 269 A C 0.286 177.948 177.584 0.129 0.000 1.045 269 A CA 0.290 52.422 52.037 0.158 0.000 0.761 269 A CB -0.176 18.789 19.000 -0.059 0.000 0.962 269 A HN 0.640 nan 8.150 nan 0.000 0.512 270 S N 5.186 121.039 115.700 0.254 0.000 2.112 270 S HA 0.343 4.814 4.470 0.002 0.000 0.151 270 S C -2.760 172.011 174.600 0.286 0.000 1.723 270 S CA -0.809 57.522 58.200 0.218 0.000 1.263 270 S CB 0.808 64.107 63.200 0.165 0.000 1.194 270 S HN 0.722 nan 8.310 nan 0.000 0.419 271 P HA 0.158 nan 4.420 nan 0.000 0.266 271 P C -0.272 177.253 177.300 0.375 0.000 1.215 271 P CA -0.102 63.211 63.100 0.355 0.000 0.763 271 P CB 0.629 32.535 31.700 0.344 0.000 0.806 272 R N 1.399 122.001 120.500 0.169 0.000 2.509 272 R HA 0.238 4.579 4.340 0.002 0.000 0.300 272 R C 0.435 176.676 176.300 -0.098 0.000 0.985 272 R CA -0.060 56.129 56.100 0.148 0.000 1.092 272 R CB 0.364 30.690 30.300 0.043 0.000 1.237 272 R HN 0.659 nan 8.270 nan 0.000 0.546 273 S N -2.593 112.786 115.700 -0.535 0.000 2.615 273 S HA 0.428 4.899 4.470 0.002 0.000 0.268 273 S C 0.451 174.389 174.600 -1.103 0.000 1.146 273 S CA -0.442 57.272 58.200 -0.810 0.000 0.818 273 S CB 1.187 64.214 63.200 -0.289 0.000 1.111 273 S HN -0.042 nan 8.310 nan 0.000 0.465 274 A N 1.113 123.498 122.820 -0.725 0.000 1.902 274 A HA 0.275 4.597 4.320 0.002 0.000 0.217 274 A C 2.323 179.812 177.584 -0.159 0.000 1.181 274 A CA 2.244 54.097 52.037 -0.305 0.000 0.623 274 A CB -1.638 17.328 19.000 -0.056 0.000 0.818 274 A HN 1.681 nan 8.150 nan 0.000 0.443 275 A N -0.173 122.567 122.820 -0.133 0.000 1.877 275 A HA -0.179 4.142 4.320 0.002 0.000 0.216 275 A C 1.947 179.531 177.584 -0.001 0.000 1.186 275 A CA 1.625 53.633 52.037 -0.048 0.000 0.620 275 A CB -0.528 18.449 19.000 -0.038 0.000 0.822 275 A HN 0.635 nan 8.150 nan 0.000 0.443 276 E N -0.679 119.516 120.200 -0.009 0.000 2.106 276 E HA -0.199 4.152 4.350 0.002 0.000 0.192 276 E C 1.926 178.624 176.600 0.164 0.000 0.984 276 E CA 1.192 57.693 56.400 0.167 0.000 0.806 276 E CB -0.243 29.565 29.700 0.179 0.000 0.750 276 E HN 0.686 nan 8.360 nan 0.000 0.458 277 N N 0.652 119.375 118.700 0.037 0.000 2.166 277 N HA -0.134 4.607 4.740 0.002 0.000 0.186 277 N C 1.648 177.187 175.510 0.049 0.000 1.019 277 N CA 1.291 54.397 53.050 0.093 0.000 0.856 277 N CB -0.008 38.612 38.487 0.223 0.000 0.993 277 N HN 0.137 nan 8.380 nan 0.000 0.426 278 A N 0.197 123.040 122.820 0.039 0.000 1.898 278 A HA 0.084 4.405 4.320 0.002 0.000 0.216 278 A C 2.295 179.896 177.584 0.028 0.000 1.181 278 A CA 1.647 53.704 52.037 0.033 0.000 0.620 278 A CB -1.112 17.904 19.000 0.028 0.000 0.819 278 A HN 0.397 nan 8.150 nan 0.000 0.442 279 A N -0.425 122.431 122.820 0.061 0.000 1.902 279 A HA -0.047 4.274 4.320 0.002 0.000 0.217 279 A C 2.134 179.720 177.584 0.003 0.000 1.181 279 A CA 1.749 53.844 52.037 0.097 0.000 0.623 279 A CB -0.626 18.518 19.000 0.240 0.000 0.818 279 A HN 0.692 nan 8.150 nan 0.000 0.443 280 L N -0.196 120.911 121.223 -0.193 0.000 2.046 280 L HA -0.180 4.161 4.340 0.002 0.000 0.208 280 L C 2.488 179.229 176.870 -0.215 0.000 1.077 280 L CA 2.562 57.112 54.840 -0.483 0.000 0.747 280 L CB -0.702 40.881 42.059 -0.794 0.000 0.896 280 L HN 0.601 nan 8.230 nan 0.000 0.432 281 Q N -0.961 118.777 119.800 -0.104 0.000 2.135 281 Q HA -0.276 4.065 4.340 0.002 0.000 0.204 281 Q C 2.143 178.126 176.000 -0.028 0.000 0.981 281 Q CA 1.985 57.765 55.803 -0.038 0.000 0.856 281 Q CB -0.089 28.657 28.738 0.012 0.000 0.902 281 Q HN 0.688 nan 8.270 nan 0.000 0.425 282 Q N -0.027 119.761 119.800 -0.020 0.000 2.096 282 Q HA -0.175 4.167 4.340 0.002 0.000 0.204 282 Q C 2.218 178.207 176.000 -0.018 0.000 0.982 282 Q CA 1.398 57.198 55.803 -0.005 0.000 0.850 282 Q CB -0.089 28.657 28.738 0.013 0.000 0.901 282 Q HN 0.434 nan 8.270 nan 0.000 0.422 283 L N -0.197 121.002 121.223 -0.040 0.000 2.056 283 L HA -0.163 4.178 4.340 0.002 0.000 0.207 283 L C 2.360 179.197 176.870 -0.055 0.000 1.078 283 L CA 0.662 55.472 54.840 -0.050 0.000 0.749 283 L CB -0.414 41.605 42.059 -0.067 0.000 0.901 283 L HN 0.094 nan 8.230 nan 0.000 0.433 284 V N -0.661 119.216 119.914 -0.063 0.000 2.343 284 V HA -0.253 3.868 4.120 0.002 0.000 0.247 284 V C 2.416 178.498 176.094 -0.021 0.000 1.051 284 V CA 1.526 63.797 62.300 -0.048 0.000 1.036 284 V CB -0.257 31.539 31.823 -0.044 0.000 0.654 284 V HN 0.193 nan 8.190 nan 0.000 0.451 285 V N 0.213 120.120 119.914 -0.011 0.000 2.307 285 V HA -0.241 3.880 4.120 0.002 0.000 0.245 285 V C 2.722 178.811 176.094 -0.007 0.000 1.045 285 V CA 1.960 64.260 62.300 -0.001 0.000 1.024 285 V CB -1.132 30.695 31.823 0.006 0.000 0.651 285 V HN 0.558 nan 8.190 nan 0.000 0.449 286 A N -0.241 122.571 122.820 -0.014 0.000 1.908 286 A HA -0.215 4.106 4.320 0.002 0.000 0.218 286 A C 2.155 179.724 177.584 -0.026 0.000 1.181 286 A CA 1.789 53.815 52.037 -0.020 0.000 0.627 286 A CB -0.334 18.648 19.000 -0.030 0.000 0.818 286 A HN 0.439 nan 8.150 nan 0.000 0.445 287 K N -1.104 119.278 120.400 -0.031 0.000 2.400 287 K HA 0.017 4.338 4.320 0.002 0.000 0.194 287 K C 0.446 177.035 176.600 -0.017 0.000 1.033 287 K CA 0.497 56.766 56.287 -0.030 0.000 1.021 287 K CB -0.484 31.991 32.500 -0.041 0.000 0.808 287 K HN 0.547 nan 8.250 nan 0.000 0.505 288 N N 2.307 121.000 118.700 -0.012 0.000 2.725 288 N HA -0.179 4.562 4.740 0.002 0.000 0.251 288 N C -1.453 174.055 175.510 -0.002 0.000 1.031 288 N CA 0.603 53.651 53.050 -0.003 0.000 0.720 288 N CB -0.578 37.907 38.487 -0.002 0.000 0.930 288 N HN 0.096 nan 8.380 nan 0.000 0.543 289 E N -0.554 119.641 120.200 -0.008 0.000 2.294 289 E HA 0.478 4.830 4.350 0.002 0.000 0.272 289 E C -0.381 176.202 176.600 -0.028 0.000 0.896 289 E CA -0.359 56.032 56.400 -0.014 0.000 0.802 289 E CB 1.267 30.954 29.700 -0.022 0.000 1.267 289 E HN 0.405 nan 8.360 nan 0.000 0.406 290 A N 2.127 124.938 122.820 -0.015 0.000 2.520 290 A HA 0.537 4.858 4.320 0.002 0.000 0.235 290 A C 0.091 177.585 177.584 -0.151 0.000 1.065 290 A CA 0.471 52.480 52.037 -0.047 0.000 0.764 290 A CB 0.339 19.344 19.000 0.008 0.000 1.002 290 A HN 0.579 nan 8.150 nan 0.000 0.502 291 A N 1.080 123.787 122.820 -0.189 0.000 2.384 291 A HA 0.758 5.079 4.320 0.002 0.000 0.312 291 A C -0.716 176.737 177.584 -0.218 0.000 1.113 291 A CA -0.558 51.362 52.037 -0.195 0.000 0.779 291 A CB 0.558 19.473 19.000 -0.141 0.000 1.307 291 A HN 0.650 nan 8.150 nan 0.000 0.436 292 F N 0.674 120.576 119.950 -0.079 0.000 2.399 292 F HA 0.484 5.012 4.527 0.002 0.000 0.342 292 F C 0.558 176.297 175.800 -0.102 0.000 1.106 292 F CA -0.141 57.831 58.000 -0.047 0.000 1.196 292 F CB 0.848 39.901 39.000 0.088 0.000 1.163 292 F HN 0.353 nan 8.300 nan 0.000 0.547 293 L N 1.453 122.745 121.223 0.116 0.000 2.376 293 L HA 0.327 4.668 4.340 0.002 0.000 0.267 293 L C 1.222 178.161 176.870 0.115 0.000 1.035 293 L CA -0.457 54.343 54.840 -0.066 0.000 0.800 293 L CB 1.508 43.324 42.059 -0.405 0.000 1.290 293 L HN 0.692 nan 8.230 nan 0.000 0.462 294 S N -0.555 115.201 115.700 0.094 0.000 2.496 294 S HA 0.073 4.544 4.470 0.002 0.000 0.224 294 S C 0.590 175.328 174.600 0.230 0.000 0.996 294 S CA -0.064 58.257 58.200 0.200 0.000 0.927 294 S CB -0.123 63.161 63.200 0.140 0.000 0.774 294 S HN 0.431 nan 8.310 nan 0.000 0.524 295 M N 2.997 122.657 119.600 0.099 0.000 2.233 295 M HA 0.453 4.934 4.480 0.002 0.000 0.350 295 M C 0.342 176.713 176.300 0.119 0.000 1.176 295 M CA 0.311 55.657 55.300 0.076 0.000 1.150 295 M CB 1.164 33.745 32.600 -0.032 0.000 1.530 295 M HN 0.384 nan 8.290 nan 0.000 0.459 296 T N -2.388 112.210 114.554 0.074 0.000 2.843 296 T HA 0.604 4.955 4.350 0.002 0.000 0.302 296 T C -0.910 173.563 174.700 -0.378 0.000 1.232 296 T CA -0.954 61.085 62.100 -0.101 0.000 1.009 296 T CB 1.625 70.312 68.868 -0.302 0.000 1.254 296 T HN 0.754 nan 8.240 nan 0.000 0.504 297 D N 0.166 120.097 120.400 -0.782 0.000 2.788 297 D HA 0.238 4.879 4.640 0.002 0.000 0.289 297 D C 0.797 176.839 176.300 -0.430 0.000 1.340 297 D CA -0.502 53.026 54.000 -0.786 0.000 0.831 297 D CB 0.115 40.080 40.800 -1.392 0.000 1.103 297 D HN 0.349 nan 8.370 nan 0.000 0.476 298 S N 0.378 115.897 115.700 -0.302 0.000 2.402 298 S HA -0.120 4.351 4.470 0.002 0.000 0.229 298 S C 1.657 176.173 174.600 -0.140 0.000 1.021 298 S CA 0.768 58.850 58.200 -0.197 0.000 0.974 298 S CB 0.243 63.346 63.200 -0.161 0.000 0.800 298 S HN 0.412 nan 8.310 nan 0.000 0.484 299 K N 0.742 121.064 120.400 -0.130 0.000 2.005 299 K HA 0.007 4.328 4.320 0.002 0.000 0.206 299 K C -0.259 176.286 176.600 -0.092 0.000 1.044 299 K CA 1.032 57.266 56.287 -0.087 0.000 0.942 299 K CB 0.138 32.600 32.500 -0.064 0.000 0.727 299 K HN 0.146 nan 8.250 nan 0.000 0.439 300 T N 1.690 116.174 114.554 -0.116 0.000 2.892 300 T HA 0.107 4.458 4.350 0.002 0.000 0.311 300 T C -1.393 173.218 174.700 -0.149 0.000 1.033 300 T CA -0.627 61.411 62.100 -0.104 0.000 0.991 300 T CB 1.510 70.335 68.868 -0.072 0.000 0.981 300 T HN 0.156 nan 8.240 nan 0.000 0.457 301 E N 1.942 122.059 120.200 -0.139 0.000 2.568 301 E HA 0.266 4.617 4.350 0.002 0.000 0.262 301 E C 1.448 177.969 176.600 -0.133 0.000 0.961 301 E CA 1.818 58.125 56.400 -0.156 0.000 0.945 301 E CB -0.222 29.417 29.700 -0.102 0.000 0.924 301 E HN 0.892 nan 8.360 nan 0.000 0.467 302 G N 4.010 112.720 108.800 -0.151 0.000 2.225 302 G HA2 -0.353 3.608 3.960 0.002 0.000 0.254 302 G HA3 -0.353 3.608 3.960 0.002 0.000 0.254 302 G C 0.284 175.180 174.900 -0.006 0.000 0.988 302 G CA 0.545 45.616 45.100 -0.050 0.000 0.625 302 G HN 0.605 nan 8.290 nan 0.000 0.527 303 K N 0.465 120.803 120.400 -0.104 0.000 2.464 303 K HA 0.621 4.942 4.320 0.002 0.000 0.252 303 K C -0.706 175.828 176.600 -0.110 0.000 1.000 303 K CA -0.905 55.367 56.287 -0.023 0.000 0.951 303 K CB 0.157 32.641 32.500 -0.027 0.000 1.183 303 K HN -0.017 nan 8.250 nan 0.000 0.445 304 F N 2.158 122.135 119.950 0.046 0.000 2.412 304 F HA 0.220 4.748 4.527 0.002 0.000 0.348 304 F C 1.060 176.829 175.800 -0.052 0.000 1.102 304 F CA 0.221 58.243 58.000 0.036 0.000 1.196 304 F CB 1.515 40.619 39.000 0.174 0.000 1.144 304 F HN 0.440 nan 8.300 nan 0.000 0.541 305 T N -0.041 114.524 114.554 0.020 0.000 2.896 305 T HA 0.571 4.922 4.350 0.002 0.000 0.297 305 T C -0.836 173.814 174.700 -0.084 0.000 1.108 305 T CA -0.878 61.182 62.100 -0.066 0.000 1.004 305 T CB 1.013 69.881 68.868 0.001 0.000 1.159 305 T HN 0.244 nan 8.240 nan 0.000 0.499 306 Y N 1.190 121.554 120.300 0.106 0.000 2.281 306 Y HA 0.327 4.878 4.550 0.002 0.000 0.337 306 Y C -1.252 174.688 175.900 0.068 0.000 1.304 306 Y CA -1.729 56.422 58.100 0.086 0.000 1.465 306 Y CB -0.133 38.373 38.460 0.076 0.000 1.350 306 Y HN 0.451 nan 8.280 nan 0.000 0.575 307 P HA -0.187 nan 4.420 nan 0.000 0.217 307 P C 1.349 178.716 177.300 0.112 0.000 1.148 307 P CA 2.591 65.776 63.100 0.141 0.000 0.828 307 P CB -0.093 31.670 31.700 0.105 0.000 0.783 308 T N -5.462 109.169 114.554 0.128 0.000 2.962 308 T HA 0.116 4.467 4.350 0.002 0.000 0.270 308 T C 1.678 176.435 174.700 0.094 0.000 1.088 308 T CA 1.267 63.423 62.100 0.092 0.000 1.127 308 T CB -0.759 68.156 68.868 0.078 0.000 0.883 308 T HN 0.259 nan 8.240 nan 0.000 0.493 309 G N 0.899 109.773 108.800 0.122 0.000 2.284 309 G HA2 -0.210 3.751 3.960 0.002 0.000 0.201 309 G HA3 -0.210 3.751 3.960 0.002 0.000 0.201 309 G C -0.075 174.895 174.900 0.117 0.000 0.998 309 G CA 0.097 45.252 45.100 0.092 0.000 0.651 309 G HN 0.863 nan 8.290 nan 0.000 0.489 310 E N 1.397 121.706 120.200 0.182 0.000 2.436 310 E HA 0.427 4.778 4.350 0.002 0.000 0.262 310 E C 0.321 177.063 176.600 0.237 0.000 1.063 310 E CA 0.417 56.954 56.400 0.228 0.000 0.944 310 E CB 0.285 30.159 29.700 0.291 0.000 0.950 310 E HN 0.244 nan 8.360 nan 0.000 0.444 311 S N 2.469 118.282 115.700 0.188 0.000 2.632 311 S HA 0.259 4.730 4.470 0.002 0.000 0.271 311 S C -0.006 174.683 174.600 0.149 0.000 1.260 311 S CA -0.780 57.489 58.200 0.114 0.000 1.010 311 S CB 0.601 63.864 63.200 0.106 0.000 0.965 311 S HN 0.414 nan 8.310 nan 0.000 0.534 312 L N 2.327 123.548 121.223 -0.003 0.000 2.540 312 L HA 0.041 4.382 4.340 0.002 0.000 0.276 312 L C 1.344 178.364 176.870 0.250 0.000 1.212 312 L CA -0.263 54.598 54.840 0.034 0.000 0.893 312 L CB 0.057 42.137 42.059 0.034 0.000 1.138 312 L HN 0.657 nan 8.230 nan 0.000 0.491 313 V N 1.041 121.204 119.914 0.415 0.000 3.660 313 V HA 0.197 4.318 4.120 0.002 0.000 0.276 313 V C -0.131 176.144 176.094 0.300 0.000 1.317 313 V CA 0.052 62.531 62.300 0.299 0.000 1.097 313 V CB -0.472 31.510 31.823 0.264 0.000 0.863 313 V HN 0.711 nan 8.190 nan 0.000 0.438 314 Y N 0.647 121.044 120.300 0.161 0.000 2.558 314 Y HA 0.678 5.229 4.550 0.002 0.000 0.333 314 Y C -0.863 174.985 175.900 -0.086 0.000 1.125 314 Y CA -0.145 57.978 58.100 0.039 0.000 1.039 314 Y CB 1.800 40.304 38.460 0.073 0.000 1.331 314 Y HN 0.241 nan 8.280 nan 0.000 0.456 315 S N 3.029 117.952 115.700 -1.296 0.000 2.570 315 S HA 0.508 4.979 4.470 0.002 0.000 0.270 315 S C -1.654 171.682 174.600 -2.106 0.000 1.149 315 S CA -0.876 56.275 58.200 -1.748 0.000 0.837 315 S CB 1.871 64.526 63.200 -0.908 0.000 1.124 315 S HN 0.728 nan 8.310 nan 0.000 0.465 316 N N 0.218 117.367 118.700 -2.585 0.000 2.646 316 N HA 0.306 5.048 4.740 0.002 0.000 0.296 316 N C -1.707 173.165 175.510 -1.063 0.000 1.886 316 N CA -0.480 51.634 53.050 -1.561 0.000 0.855 316 N CB 0.144 37.855 38.487 -1.294 0.000 1.336 316 N HN 0.725 nan 8.380 nan 0.000 0.496 317 W N 1.639 122.568 121.300 -0.618 0.000 2.193 317 W HA 0.389 5.051 4.660 0.002 0.000 0.338 317 W C 1.160 177.603 176.519 -0.127 0.000 1.310 317 W CA -0.679 56.524 57.345 -0.236 0.000 1.243 317 W CB 0.498 29.849 29.460 -0.182 0.000 1.165 317 W HN 0.174 nan 8.180 nan 0.000 0.566 318 A N 4.746 127.736 122.820 0.284 0.000 2.346 318 A HA 0.390 4.711 4.320 0.002 0.000 0.252 318 A C -2.221 175.451 177.584 0.147 0.000 1.089 318 A CA -1.326 50.837 52.037 0.210 0.000 0.797 318 A CB -0.488 18.702 19.000 0.316 0.000 1.047 318 A HN 0.420 nan 8.150 nan 0.000 0.494 319 P HA 0.253 nan 4.420 nan 0.000 0.264 319 P C 0.940 178.259 177.300 0.033 0.000 1.193 319 P CA 1.949 65.076 63.100 0.045 0.000 0.763 319 P CB 0.554 32.271 31.700 0.028 0.000 0.810 320 G N 1.500 110.298 108.800 -0.004 0.000 2.225 320 G HA2 -0.192 3.769 3.960 0.002 0.000 0.254 320 G HA3 -0.192 3.769 3.960 0.002 0.000 0.254 320 G C 0.119 174.977 174.900 -0.070 0.000 0.988 320 G CA -0.241 44.841 45.100 -0.030 0.000 0.625 320 G HN 0.512 nan 8.290 nan 0.000 0.527 321 E N 1.443 121.602 120.200 -0.069 0.000 2.248 321 E HA 0.507 4.859 4.350 0.002 0.000 0.272 321 E C -2.266 173.971 176.600 -0.605 0.000 1.008 321 E CA -1.869 54.420 56.400 -0.184 0.000 0.856 321 E CB 1.649 31.386 29.700 0.062 0.000 1.120 321 E HN 0.297 nan 8.360 nan 0.000 0.397 322 P HA 0.164 nan 4.420 nan 0.000 0.282 322 P C -0.080 177.035 177.300 -0.309 0.000 1.249 322 P CA -0.304 62.365 63.100 -0.718 0.000 0.806 322 P CB 0.735 31.802 31.700 -1.055 0.000 0.984 323 N N 0.240 118.856 118.700 -0.139 0.000 2.160 323 N HA -0.004 4.737 4.740 0.002 0.000 0.226 323 N C 0.003 175.497 175.510 -0.027 0.000 1.256 323 N CA -0.229 52.777 53.050 -0.073 0.000 0.890 323 N CB -0.788 37.672 38.487 -0.045 0.000 1.116 323 N HN 0.262 nan 8.380 nan 0.000 0.517 324 D N 0.978 121.378 120.400 0.001 0.000 2.720 324 D HA -0.250 4.391 4.640 0.002 0.000 0.229 324 D C -0.939 175.369 176.300 0.014 0.000 1.198 324 D CA 0.736 54.748 54.000 0.021 0.000 0.639 324 D CB -1.241 39.560 40.800 0.003 0.000 1.003 324 D HN 0.474 nan 8.370 nan 0.000 0.411 325 D N -0.338 120.076 120.400 0.023 0.000 2.493 325 D HA 0.362 5.003 4.640 0.002 0.000 0.240 325 D C 1.691 178.003 176.300 0.021 0.000 1.142 325 D CA 1.829 55.842 54.000 0.022 0.000 0.872 325 D CB 0.134 40.954 40.800 0.033 0.000 1.173 325 D HN 0.516 nan 8.370 nan 0.000 0.467 326 G N 2.568 111.376 108.800 0.013 0.000 2.168 326 G HA2 -0.215 3.746 3.960 0.002 0.000 0.263 326 G HA3 -0.215 3.746 3.960 0.002 0.000 0.263 326 G C 1.076 175.980 174.900 0.006 0.000 0.977 326 G CA 0.531 45.638 45.100 0.011 0.000 0.659 326 G HN 1.616 nan 8.290 nan 0.000 0.533 327 G N -1.160 107.642 108.800 0.003 0.000 2.179 327 G HA2 0.070 4.031 3.960 0.002 0.000 0.257 327 G HA3 0.070 4.031 3.960 0.002 0.000 0.257 327 G C 0.717 175.613 174.900 -0.006 0.000 1.010 327 G CA 1.649 46.745 45.100 -0.005 0.000 0.736 327 G HN 2.428 nan 8.290 nan 0.000 0.513 328 S N -1.392 114.311 115.700 0.004 0.000 2.825 328 S HA 0.490 4.961 4.470 0.002 0.000 0.242 328 S C -0.344 174.266 174.600 0.017 0.000 0.980 328 S CA -0.357 57.845 58.200 0.003 0.000 1.107 328 S CB 0.585 63.790 63.200 0.008 0.000 1.172 328 S HN 0.410 nan 8.310 nan 0.000 0.483 329 E N 1.146 121.363 120.200 0.028 0.000 2.183 329 E HA 0.298 4.649 4.350 0.002 0.000 0.250 329 E C -0.884 175.763 176.600 0.078 0.000 0.901 329 E CA -0.424 56.015 56.400 0.065 0.000 0.741 329 E CB 1.060 30.817 29.700 0.094 0.000 1.182 329 E HN 0.194 nan 8.360 nan 0.000 0.425 330 D N 0.778 121.184 120.400 0.009 0.000 2.407 330 D HA 0.074 4.716 4.640 0.002 0.000 0.208 330 D C 0.201 176.478 176.300 -0.038 0.000 1.083 330 D CA 0.141 54.098 54.000 -0.073 0.000 0.844 330 D CB 0.387 41.078 40.800 -0.183 0.000 0.967 330 D HN 0.260 nan 8.370 nan 0.000 0.506 331 c N -0.007 118.589 118.600 -0.007 0.000 2.423 331 c HA 0.720 5.292 4.570 0.002 0.000 0.378 331 c C 0.162 174.372 174.090 0.199 0.000 1.244 331 c CA -0.678 55.610 56.329 -0.068 0.000 1.978 331 c CB 2.007 44.325 42.510 -0.320 0.000 2.252 331 c HN -0.086 nan 8.230 nan 0.000 0.526 332 V N 1.446 121.456 119.914 0.160 0.000 2.638 332 V HA 0.481 4.602 4.120 0.002 0.000 0.306 332 V C -0.438 175.646 176.094 -0.017 0.000 1.052 332 V CA -0.429 61.890 62.300 0.032 0.000 0.885 332 V CB 1.647 33.323 31.823 -0.245 0.000 0.999 332 V HN 0.992 nan 8.190 nan 0.000 0.424 333 E N 4.597 124.683 120.200 -0.189 0.000 2.244 333 E HA 0.754 5.105 4.350 0.002 0.000 0.266 333 E C -1.162 175.116 176.600 -0.537 0.000 0.914 333 E CA -0.833 55.354 56.400 -0.356 0.000 0.794 333 E CB 3.166 32.626 29.700 -0.400 0.000 1.210 333 E HN 0.630 nan 8.360 nan 0.000 0.414 334 I N 2.871 123.163 120.570 -0.464 0.000 2.378 334 I HA 0.362 4.533 4.170 0.002 0.000 0.291 334 I C -1.207 174.760 176.117 -0.250 0.000 0.992 334 I CA -0.934 60.146 61.300 -0.367 0.000 1.154 334 I CB 0.528 38.380 38.000 -0.246 0.000 1.315 334 I HN 0.516 nan 8.210 nan 0.000 0.448 335 F N 3.588 123.552 119.950 0.023 0.000 2.352 335 F HA 0.243 4.771 4.527 0.002 0.000 0.304 335 F C 2.098 177.898 175.800 0.000 0.000 1.215 335 F CA -0.456 57.547 58.000 0.004 0.000 1.121 335 F CB 0.344 39.359 39.000 0.025 0.000 1.329 335 F HN 0.565 nan 8.300 nan 0.000 0.528 336 T N -2.533 112.157 114.554 0.226 0.000 3.007 336 T HA -0.157 4.194 4.350 0.002 0.000 0.270 336 T C 0.914 175.674 174.700 0.099 0.000 1.107 336 T CA 1.171 63.334 62.100 0.106 0.000 1.118 336 T CB -0.750 68.153 68.868 0.059 0.000 0.889 336 T HN 0.552 nan 8.240 nan 0.000 0.506 337 N N 0.978 119.766 118.700 0.146 0.000 2.322 337 N HA 0.292 5.033 4.740 0.002 0.000 0.194 337 N C 1.513 177.098 175.510 0.125 0.000 1.126 337 N CA 0.377 53.493 53.050 0.111 0.000 0.845 337 N CB -0.322 38.222 38.487 0.095 0.000 0.976 337 N HN 0.530 nan 8.380 nan 0.000 0.475 338 G N -0.467 108.422 108.800 0.149 0.000 2.234 338 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 338 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 338 G C -0.015 175.000 174.900 0.193 0.000 0.987 338 G CA 0.330 45.517 45.100 0.144 0.000 0.625 338 G HN 0.356 nan 8.290 nan 0.000 0.532 339 K N -0.169 120.360 120.400 0.216 0.000 2.202 339 K HA 0.391 4.712 4.320 0.002 0.000 0.264 339 K C 0.065 176.817 176.600 0.253 0.000 1.010 339 K CA -0.355 56.052 56.287 0.199 0.000 0.940 339 K CB 0.523 33.180 32.500 0.262 0.000 0.983 339 K HN 0.236 nan 8.250 nan 0.000 0.475 340 W N 0.616 121.813 121.300 -0.172 0.000 2.516 340 W HA 0.344 5.005 4.660 0.002 0.000 0.343 340 W C 0.362 176.826 176.519 -0.092 0.000 1.094 340 W CA -0.735 56.415 57.345 -0.325 0.000 1.250 340 W CB 0.151 29.243 29.460 -0.614 0.000 1.308 340 W HN 0.522 nan 8.180 nan 0.000 0.588 341 N N 1.533 120.257 118.700 0.040 0.000 2.369 341 N HA 0.132 4.874 4.740 0.002 0.000 0.287 341 N C -1.542 174.074 175.510 0.176 0.000 1.067 341 N CA -0.476 52.672 53.050 0.163 0.000 0.888 341 N CB 1.255 39.773 38.487 0.053 0.000 1.616 341 N HN 0.339 nan 8.380 nan 0.000 0.482 342 D N 1.628 122.175 120.400 0.245 0.000 2.350 342 D HA 0.372 5.013 4.640 0.002 0.000 0.249 342 D C -0.210 176.186 176.300 0.160 0.000 1.119 342 D CA -0.025 54.105 54.000 0.216 0.000 0.886 342 D CB 1.463 42.397 40.800 0.224 0.000 1.195 342 D HN 0.448 nan 8.370 nan 0.000 0.437 343 R N 0.458 121.059 120.500 0.169 0.000 2.799 343 R HA 0.646 4.987 4.340 0.002 0.000 0.270 343 R C -1.291 175.108 176.300 0.166 0.000 1.010 343 R CA -0.793 55.398 56.100 0.151 0.000 0.916 343 R CB 1.719 32.094 30.300 0.126 0.000 1.228 343 R HN 0.551 nan 8.270 nan 0.000 0.469 344 A N 1.231 124.135 122.820 0.140 0.000 2.524 344 A HA 0.101 4.422 4.320 0.002 0.000 0.250 344 A C 0.937 178.628 177.584 0.179 0.000 1.078 344 A CA -0.072 52.035 52.037 0.118 0.000 0.761 344 A CB -0.371 18.687 19.000 0.097 0.000 1.012 344 A HN 0.952 nan 8.150 nan 0.000 0.500 345 c N 2.391 121.036 118.600 0.075 0.000 2.419 345 c HA -0.051 4.520 4.570 0.002 0.000 0.283 345 c C 2.582 176.755 174.090 0.137 0.000 1.373 345 c CA 1.047 57.383 56.329 0.012 0.000 1.781 345 c CB -1.429 40.984 42.510 -0.162 0.000 1.886 345 c HN 0.999 nan 8.230 nan 0.000 0.520 346 G N 0.087 108.969 108.800 0.137 0.000 2.534 346 G HA2 -0.038 3.923 3.960 0.002 0.000 0.217 346 G HA3 -0.038 3.923 3.960 0.002 0.000 0.217 346 G C 0.657 175.673 174.900 0.193 0.000 1.128 346 G CA 0.245 45.428 45.100 0.139 0.000 0.784 346 G HN 0.482 nan 8.290 nan 0.000 0.542 347 E N 0.576 120.931 120.200 0.258 0.000 2.408 347 E HA 0.200 4.551 4.350 0.002 0.000 0.259 347 E C -0.126 176.666 176.600 0.321 0.000 1.110 347 E CA 0.258 56.797 56.400 0.232 0.000 0.929 347 E CB 0.785 30.591 29.700 0.176 0.000 0.971 347 E HN 0.208 nan 8.360 nan 0.000 0.438 348 K N 2.513 123.020 120.400 0.178 0.000 2.213 348 K HA 0.398 4.719 4.320 0.002 0.000 0.270 348 K C 0.134 176.743 176.600 0.015 0.000 1.002 348 K CA -0.656 55.740 56.287 0.183 0.000 0.868 348 K CB 1.344 33.924 32.500 0.133 0.000 1.093 348 K HN 0.142 nan 8.250 nan 0.000 0.454 349 R N 1.466 121.942 120.500 -0.040 0.000 2.855 349 R HA 0.352 4.693 4.340 0.002 0.000 0.266 349 R C -0.813 175.455 176.300 -0.053 0.000 1.034 349 R CA -1.363 54.584 56.100 -0.254 0.000 0.944 349 R CB 0.814 30.572 30.300 -0.904 0.000 1.219 349 R HN 0.421 nan 8.270 nan 0.000 0.474 350 L N 1.335 122.507 121.223 -0.086 0.000 2.540 350 L HA 0.048 4.389 4.340 0.002 0.000 0.276 350 L C -0.558 176.292 176.870 -0.034 0.000 1.212 350 L CA 0.397 55.206 54.840 -0.053 0.000 0.893 350 L CB 0.537 42.548 42.059 -0.080 0.000 1.138 350 L HN 0.261 nan 8.230 nan 0.000 0.491 351 V N 6.443 126.308 119.914 -0.081 0.000 2.385 351 V HA 0.370 4.491 4.120 0.002 0.000 0.269 351 V C -0.143 175.876 176.094 -0.125 0.000 1.043 351 V CA -0.438 61.810 62.300 -0.087 0.000 0.906 351 V CB 1.145 32.864 31.823 -0.174 0.000 0.995 351 V HN 0.542 nan 8.190 nan 0.000 0.467 352 V N 4.710 124.586 119.914 -0.064 0.000 2.525 352 V HA 0.423 4.544 4.120 0.002 0.000 0.299 352 V C -0.151 175.937 176.094 -0.009 0.000 1.034 352 V CA -0.476 61.798 62.300 -0.043 0.000 0.863 352 V CB 1.735 33.513 31.823 -0.076 0.000 0.999 352 V HN 0.961 nan 8.190 nan 0.000 0.423 353 c N 3.672 122.279 118.600 0.012 0.000 2.401 353 c HA 0.805 5.377 4.570 0.002 0.000 0.356 353 c C 0.173 174.203 174.090 -0.101 0.000 1.192 353 c CA -0.712 55.549 56.329 -0.113 0.000 2.028 353 c CB 1.323 43.688 42.510 -0.242 0.000 2.344 353 c HN 1.019 nan 8.230 nan 0.000 0.525 354 E N 0.383 120.376 120.200 -0.345 0.000 2.256 354 E HA 0.800 5.152 4.350 0.002 0.000 0.267 354 E C -1.666 174.528 176.600 -0.676 0.000 0.892 354 E CA -0.350 55.860 56.400 -0.316 0.000 0.775 354 E CB 1.405 30.985 29.700 -0.200 0.000 1.207 354 E HN 0.513 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.884 119.950 -0.111 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 355 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574