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 1dj8_1_F DATA FIRST_RESID 9 DATA SEQUENCE NKKPVNSWTc EDFLAVDESF QPTAVGFAEA LNNKDKPEDA VLDVQGIATV DATA SEQUENCE TPAIVQAcTQ DKQANFKDKV KGEWDKIKK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.539 175.510 0.048 0.000 1.280 9 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 9 N CB 0.000 38.489 38.487 0.004 0.000 1.341 10 K N 0.910 121.338 120.400 0.047 0.000 2.370 10 K HA 0.130 4.451 4.320 0.001 0.000 0.194 10 K C 0.441 177.110 176.600 0.115 0.000 1.070 10 K CA 0.088 56.414 56.287 0.064 0.000 0.998 10 K CB 0.544 33.061 32.500 0.028 0.000 0.911 10 K HN 0.455 nan 8.250 nan 0.000 0.533 11 K N 2.876 123.380 120.400 0.173 0.000 2.350 11 K HA 0.125 4.446 4.320 0.001 0.000 0.279 11 K C -2.542 174.245 176.600 0.312 0.000 1.027 11 K CA -1.656 54.771 56.287 0.233 0.000 0.969 11 K CB 0.598 33.243 32.500 0.243 0.000 0.954 11 K HN -0.240 nan 8.250 nan 0.000 0.474 12 P HA -0.084 nan 4.420 nan 0.000 0.266 12 P C 0.548 177.853 177.300 0.008 0.000 1.195 12 P CA -0.257 62.898 63.100 0.092 0.000 0.768 12 P CB 0.719 32.463 31.700 0.073 0.000 0.838 13 V N 2.243 121.998 119.914 -0.266 0.000 2.469 13 V HA -0.246 3.875 4.120 0.001 0.000 0.251 13 V C 1.589 177.518 176.094 -0.275 0.000 1.064 13 V CA 1.884 63.726 62.300 -0.762 0.000 1.066 13 V CB -1.011 30.446 31.823 -0.610 0.000 0.667 13 V HN 0.582 nan 8.190 nan 0.000 0.461 14 N N -0.303 118.355 118.700 -0.071 0.000 2.571 14 N HA -0.041 4.700 4.740 0.001 0.000 0.189 14 N C 1.644 177.202 175.510 0.081 0.000 1.154 14 N CA 0.855 53.909 53.050 0.007 0.000 0.907 14 N CB 0.101 38.585 38.487 -0.005 0.000 0.977 14 N HN 0.376 nan 8.380 nan 0.000 0.449 15 S N -1.026 114.758 115.700 0.139 0.000 2.523 15 S HA 0.126 4.597 4.470 0.001 0.000 0.217 15 S C -0.159 174.636 174.600 0.324 0.000 0.996 15 S CA -0.571 57.745 58.200 0.193 0.000 0.921 15 S CB 0.396 63.698 63.200 0.169 0.000 0.829 15 S HN 0.299 nan 8.310 nan 0.000 0.495 16 W N 3.985 125.347 121.300 0.104 0.000 2.193 16 W HA 0.256 4.915 4.660 -0.000 0.000 0.338 16 W C 1.155 177.753 176.519 0.131 0.000 1.310 16 W CA -0.788 56.614 57.345 0.095 0.000 1.243 16 W CB -0.324 29.187 29.460 0.084 0.000 1.165 16 W HN 0.054 nan 8.180 nan 0.000 0.566 17 T N -1.037 113.682 114.554 0.274 0.000 2.897 17 T HA 0.224 4.575 4.350 0.001 0.000 0.278 17 T C 0.899 175.742 174.700 0.239 0.000 0.981 17 T CA -0.794 61.433 62.100 0.212 0.000 0.973 17 T CB 1.152 70.086 68.868 0.110 0.000 1.092 17 T HN 0.476 nan 8.240 nan 0.000 0.543 18 c N 0.050 118.792 118.600 0.237 0.000 2.425 18 c HA -0.014 4.557 4.570 0.001 0.000 0.277 18 c C 2.774 176.967 174.090 0.170 0.000 1.280 18 c CA 1.102 57.600 56.329 0.282 0.000 1.744 18 c CB -1.359 41.297 42.510 0.244 0.000 1.989 18 c HN 1.123 nan 8.230 nan 0.000 0.491 19 E N 0.612 120.861 120.200 0.082 0.000 2.110 19 E HA -0.212 4.138 4.350 0.001 0.000 0.193 19 E C 1.518 178.069 176.600 -0.081 0.000 0.988 19 E CA 1.390 57.791 56.400 0.002 0.000 0.804 19 E CB -0.052 29.645 29.700 -0.006 0.000 0.745 19 E HN 0.576 nan 8.360 nan 0.000 0.458 20 D N -0.028 120.303 120.400 -0.114 0.000 2.097 20 D HA -0.171 4.470 4.640 0.001 0.000 0.195 20 D C 1.675 177.726 176.300 -0.415 0.000 0.989 20 D CA 0.781 54.578 54.000 -0.339 0.000 0.827 20 D CB -0.417 40.088 40.800 -0.492 0.000 0.966 20 D HN 0.214 nan 8.370 nan 0.000 0.456 21 F N 1.672 121.378 119.950 -0.406 0.000 2.161 21 F HA -0.116 4.411 4.527 0.001 0.000 0.300 21 F C 2.079 177.740 175.800 -0.231 0.000 1.089 21 F CA 0.959 58.712 58.000 -0.413 0.000 1.282 21 F CB -0.435 38.239 39.000 -0.543 0.000 1.010 21 F HN -0.118 nan 8.300 nan 0.000 0.485 22 L N -0.160 120.876 121.223 -0.311 0.000 2.265 22 L HA -0.135 4.205 4.340 0.001 0.000 0.215 22 L C 2.542 179.226 176.870 -0.310 0.000 1.117 22 L CA 0.945 55.575 54.840 -0.349 0.000 0.782 22 L CB -1.010 40.961 42.059 -0.146 0.000 0.914 22 L HN 0.251 nan 8.230 nan 0.000 0.441 23 A N -0.680 121.968 122.820 -0.288 0.000 2.169 23 A HA 0.117 4.437 4.320 0.001 0.000 0.212 23 A C 1.018 178.456 177.584 -0.243 0.000 1.153 23 A CA 0.011 51.904 52.037 -0.240 0.000 0.756 23 A CB -0.202 18.658 19.000 -0.233 0.000 0.813 23 A HN 0.096 nan 8.150 nan 0.000 0.471 24 V N 1.536 121.269 119.914 -0.301 0.000 2.637 24 V HA 0.035 4.156 4.120 0.001 0.000 0.296 24 V C 0.240 176.259 176.094 -0.124 0.000 1.046 24 V CA -0.388 61.797 62.300 -0.191 0.000 1.066 24 V CB 0.872 32.620 31.823 -0.125 0.000 0.968 24 V HN 0.558 nan 8.190 nan 0.000 0.483 25 D N 3.417 123.809 120.400 -0.013 0.000 2.493 25 D HA -0.030 4.610 4.640 0.001 0.000 0.240 25 D C 1.285 177.599 176.300 0.023 0.000 1.142 25 D CA 0.446 54.463 54.000 0.028 0.000 0.872 25 D CB 0.665 41.544 40.800 0.131 0.000 1.173 25 D HN 0.676 nan 8.370 nan 0.000 0.467 26 E N 1.388 121.566 120.200 -0.036 0.000 2.136 26 E HA -0.291 4.060 4.350 0.001 0.000 0.208 26 E C 1.725 178.292 176.600 -0.054 0.000 1.035 26 E CA 1.669 58.038 56.400 -0.052 0.000 0.838 26 E CB -0.037 29.632 29.700 -0.051 0.000 0.748 26 E HN 0.451 nan 8.360 nan 0.000 0.459 27 S N -0.487 115.149 115.700 -0.106 0.000 2.442 27 S HA -0.105 4.366 4.470 0.001 0.000 0.236 27 S C 1.075 175.353 174.600 -0.537 0.000 1.007 27 S CA 0.872 58.881 58.200 -0.318 0.000 0.965 27 S CB -0.065 62.864 63.200 -0.453 0.000 0.773 27 S HN 0.215 nan 8.310 nan 0.000 0.504 28 F N 0.758 120.734 119.950 0.043 0.000 2.654 28 F HA 0.300 4.828 4.527 0.002 0.000 0.303 28 F C 1.863 177.748 175.800 0.141 0.000 1.099 28 F CA -0.555 57.492 58.000 0.079 0.000 1.270 28 F CB 0.009 39.047 39.000 0.063 0.000 1.024 28 F HN 0.056 nan 8.300 nan 0.000 0.548 29 Q N 1.274 121.204 119.800 0.216 0.000 2.079 29 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 29 Q C -0.477 175.788 176.000 0.442 0.000 0.974 29 Q CA 1.476 57.493 55.803 0.357 0.000 0.840 29 Q CB -1.157 27.662 28.738 0.135 0.000 0.898 29 Q HN 0.264 nan 8.270 nan 0.000 0.430 30 P HA -0.128 nan 4.420 nan 0.000 0.218 30 P C 1.033 178.474 177.300 0.234 0.000 1.149 30 P CA 1.367 64.611 63.100 0.239 0.000 0.817 30 P CB -0.062 31.728 31.700 0.150 0.000 0.785 31 T N 0.333 115.037 114.554 0.249 0.000 2.684 31 T HA -0.118 4.232 4.350 0.001 0.000 0.267 31 T C 2.054 176.920 174.700 0.276 0.000 1.036 31 T CA 1.906 64.163 62.100 0.262 0.000 1.148 31 T CB -0.808 68.271 68.868 0.352 0.000 0.863 31 T HN 0.094 nan 8.240 nan 0.000 0.436 32 A N 0.764 123.781 122.820 0.328 0.000 1.902 32 A HA -0.042 4.279 4.320 0.001 0.000 0.217 32 A C 2.579 180.378 177.584 0.359 0.000 1.181 32 A CA 1.303 53.533 52.037 0.321 0.000 0.623 32 A CB -0.970 18.317 19.000 0.478 0.000 0.818 32 A HN 0.358 nan 8.150 nan 0.000 0.443 33 V N -0.134 119.984 119.914 0.341 0.000 2.295 33 V HA -0.187 3.934 4.120 0.001 0.000 0.246 33 V C 2.817 178.903 176.094 -0.013 0.000 1.049 33 V CA 2.050 64.429 62.300 0.132 0.000 1.024 33 V CB -1.379 30.528 31.823 0.140 0.000 0.648 33 V HN 0.612 nan 8.190 nan 0.000 0.447 34 G N -1.283 107.550 108.800 0.055 0.000 2.418 34 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 34 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 34 G C 1.596 176.491 174.900 -0.008 0.000 1.158 34 G CA 0.901 45.991 45.100 -0.016 0.000 0.771 34 G HN 0.481 nan 8.290 nan 0.000 0.545 35 F N 2.214 122.126 119.950 -0.064 0.000 2.102 35 F HA 0.034 4.561 4.527 0.001 0.000 0.298 35 F C 2.848 178.556 175.800 -0.154 0.000 1.105 35 F CA 1.530 59.477 58.000 -0.089 0.000 1.239 35 F CB -0.069 38.891 39.000 -0.067 0.000 0.991 35 F HN 0.228 nan 8.300 nan 0.000 0.474 36 A N -0.021 122.849 122.820 0.082 0.000 1.902 36 A HA -0.214 4.107 4.320 0.001 0.000 0.217 36 A C 2.103 179.527 177.584 -0.267 0.000 1.181 36 A CA 1.935 53.900 52.037 -0.121 0.000 0.623 36 A CB -0.895 17.926 19.000 -0.299 0.000 0.818 36 A HN 0.550 nan 8.150 nan 0.000 0.443 37 E N -0.400 119.604 120.200 -0.327 0.000 2.051 37 E HA -0.132 4.218 4.350 0.001 0.000 0.192 37 E C 2.383 178.780 176.600 -0.337 0.000 0.991 37 E CA 1.030 57.173 56.400 -0.428 0.000 0.799 37 E CB -0.285 29.052 29.700 -0.604 0.000 0.748 37 E HN 0.614 nan 8.360 nan 0.000 0.449 38 A N 1.240 123.880 122.820 -0.300 0.000 1.873 38 A HA -0.166 4.155 4.320 0.001 0.000 0.215 38 A C 2.164 179.574 177.584 -0.290 0.000 1.186 38 A CA 1.002 52.874 52.037 -0.275 0.000 0.616 38 A CB -0.629 18.208 19.000 -0.272 0.000 0.823 38 A HN 0.228 nan 8.150 nan 0.000 0.442 39 L N 0.411 121.415 121.223 -0.365 0.000 2.081 39 L HA -0.175 4.165 4.340 0.001 0.000 0.212 39 L C 1.002 177.743 176.870 -0.215 0.000 1.080 39 L CA 1.823 56.464 54.840 -0.332 0.000 0.754 39 L CB -0.931 40.923 42.059 -0.341 0.000 0.893 39 L HN 0.558 nan 8.230 nan 0.000 0.433 40 N N -1.547 117.031 118.700 -0.204 0.000 2.645 40 N HA 0.318 5.059 4.740 0.001 0.000 0.308 40 N C -0.757 174.658 175.510 -0.157 0.000 1.335 40 N CA -0.474 52.480 53.050 -0.161 0.000 0.909 40 N CB 0.136 38.524 38.487 -0.165 0.000 1.109 40 N HN 0.147 nan 8.380 nan 0.000 0.555 41 N N -0.205 118.415 118.700 -0.133 0.000 4.213 41 N HA -0.129 4.612 4.740 0.001 0.000 0.325 41 N C -1.591 173.868 175.510 -0.084 0.000 2.172 41 N CA 0.224 53.206 53.050 -0.113 0.000 2.937 41 N CB 0.035 38.437 38.487 -0.143 0.000 0.317 41 N HN 0.343 nan 8.380 nan 0.000 0.727 42 K N 2.090 122.455 120.400 -0.059 0.000 2.401 42 K HA -0.116 4.204 4.320 0.001 0.000 0.267 42 K C -0.136 176.436 176.600 -0.046 0.000 1.140 42 K CA 0.484 56.745 56.287 -0.044 0.000 1.199 42 K CB -0.128 32.355 32.500 -0.028 0.000 0.822 42 K HN 0.441 nan 8.250 nan 0.000 0.488 43 D N 2.082 122.455 120.400 -0.045 0.000 2.421 43 D HA -0.164 4.477 4.640 0.001 0.000 0.227 43 D C 0.040 176.317 176.300 -0.037 0.000 1.030 43 D CA 1.169 55.142 54.000 -0.044 0.000 1.027 43 D CB 0.124 40.901 40.800 -0.038 0.000 0.849 43 D HN 0.121 nan 8.370 nan 0.000 0.506 44 K N 0.930 121.310 120.400 -0.034 0.000 2.360 44 K HA 0.131 4.452 4.320 0.001 0.000 0.235 44 K C -1.523 175.059 176.600 -0.031 0.000 1.077 44 K CA -1.767 54.503 56.287 -0.028 0.000 1.035 44 K CB 1.473 33.961 32.500 -0.020 0.000 1.623 44 K HN 0.035 nan 8.250 nan 0.000 0.462 45 P HA -0.210 nan 4.420 nan 0.000 0.219 45 P C 0.774 178.055 177.300 -0.031 0.000 1.146 45 P CA 1.216 64.291 63.100 -0.041 0.000 0.808 45 P CB 0.433 32.105 31.700 -0.046 0.000 0.779 46 E N -0.066 120.120 120.200 -0.023 0.000 2.427 46 E HA -0.118 4.233 4.350 0.001 0.000 0.196 46 E C 0.591 177.183 176.600 -0.013 0.000 1.028 46 E CA 0.800 57.190 56.400 -0.017 0.000 0.864 46 E CB -0.618 29.074 29.700 -0.014 0.000 0.813 46 E HN 0.247 nan 8.360 nan 0.000 0.514 47 D N 1.109 121.500 120.400 -0.014 0.000 2.379 47 D HA 0.174 4.814 4.640 0.001 0.000 0.208 47 D C 0.242 176.538 176.300 -0.006 0.000 1.065 47 D CA 0.235 54.230 54.000 -0.008 0.000 0.848 47 D CB 0.487 41.283 40.800 -0.007 0.000 0.949 47 D HN 0.215 nan 8.370 nan 0.000 0.509 48 A N 1.167 123.978 122.820 -0.014 0.000 2.492 48 A HA 0.320 4.640 4.320 0.001 0.000 0.254 48 A C 0.297 177.880 177.584 -0.002 0.000 1.091 48 A CA -0.026 52.002 52.037 -0.015 0.000 0.768 48 A CB 0.368 19.345 19.000 -0.038 0.000 1.028 48 A HN -0.037 nan 8.150 nan 0.000 0.498 49 V N 4.019 123.943 119.914 0.017 0.000 2.483 49 V HA 0.384 4.505 4.120 0.001 0.000 0.295 49 V C -0.127 175.994 176.094 0.045 0.000 1.035 49 V CA -0.583 61.735 62.300 0.030 0.000 0.896 49 V CB 1.329 33.176 31.823 0.041 0.000 0.986 49 V HN 0.819 nan 8.190 nan 0.000 0.447 50 L N 3.887 125.134 121.223 0.040 0.000 2.282 50 L HA 0.655 4.996 4.340 0.001 0.000 0.288 50 L C -0.486 176.429 176.870 0.075 0.000 1.033 50 L CA 0.220 55.090 54.840 0.051 0.000 0.807 50 L CB 1.399 43.476 42.059 0.030 0.000 1.209 50 L HN 0.683 nan 8.230 nan 0.000 0.423 51 D N 3.556 124.027 120.400 0.119 0.000 2.434 51 D HA 0.160 4.800 4.640 0.001 0.000 0.275 51 D C 1.071 177.448 176.300 0.128 0.000 1.172 51 D CA -0.107 53.966 54.000 0.120 0.000 0.916 51 D CB 0.926 41.817 40.800 0.150 0.000 1.041 51 D HN 0.403 nan 8.370 nan 0.000 0.501 52 V N 1.912 121.880 119.914 0.090 0.000 2.392 52 V HA -0.240 3.881 4.120 0.001 0.000 0.249 52 V C 2.090 178.236 176.094 0.086 0.000 1.059 52 V CA 1.757 64.109 62.300 0.087 0.000 1.051 52 V CB -0.807 31.054 31.823 0.063 0.000 0.658 52 V HN 0.371 nan 8.190 nan 0.000 0.455 53 Q N 1.977 121.819 119.800 0.069 0.000 2.119 53 Q HA 0.039 4.379 4.340 0.001 0.000 0.201 53 Q C 2.181 178.223 176.000 0.069 0.000 0.972 53 Q CA 2.284 58.121 55.803 0.057 0.000 0.847 53 Q CB -1.150 27.610 28.738 0.037 0.000 0.903 53 Q HN 0.642 nan 8.270 nan 0.000 0.433 54 G N 0.562 109.412 108.800 0.084 0.000 2.418 54 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 54 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 54 G C 1.444 176.449 174.900 0.175 0.000 1.158 54 G CA 0.962 46.111 45.100 0.082 0.000 0.771 54 G HN 0.427 nan 8.290 nan 0.000 0.545 55 I N 1.242 121.962 120.570 0.251 0.000 2.394 55 I HA -0.121 4.050 4.170 0.001 0.000 0.251 55 I C 3.212 179.444 176.117 0.192 0.000 1.136 55 I CA 0.813 62.283 61.300 0.283 0.000 1.425 55 I CB -0.124 37.998 38.000 0.203 0.000 1.079 55 I HN 0.253 nan 8.210 nan 0.000 0.425 56 A N 0.249 123.151 122.820 0.136 0.000 1.969 56 A HA -0.149 4.172 4.320 0.001 0.000 0.218 56 A C 2.325 179.967 177.584 0.097 0.000 1.169 56 A CA 2.077 54.177 52.037 0.105 0.000 0.635 56 A CB -0.807 18.235 19.000 0.069 0.000 0.810 56 A HN 0.358 nan 8.150 nan 0.000 0.445 57 T N -1.308 113.297 114.554 0.085 0.000 2.985 57 T HA -0.013 4.337 4.350 0.001 0.000 0.266 57 T C 1.704 176.449 174.700 0.074 0.000 1.076 57 T CA 1.218 63.355 62.100 0.062 0.000 1.135 57 T CB 0.028 68.913 68.868 0.029 0.000 0.890 57 T HN 0.166 nan 8.240 nan 0.000 0.480 58 V N 1.212 121.191 119.914 0.109 0.000 3.052 58 V HA -0.073 4.048 4.120 0.001 0.000 0.254 58 V C 2.384 178.582 176.094 0.173 0.000 1.100 58 V CA 1.499 63.876 62.300 0.127 0.000 1.112 58 V CB -0.738 31.189 31.823 0.174 0.000 0.738 58 V HN 0.466 nan 8.190 nan 0.000 0.469 59 T N 2.114 116.787 114.554 0.198 0.000 2.635 59 T HA -0.118 4.233 4.350 0.001 0.000 0.267 59 T C -0.161 174.684 174.700 0.243 0.000 1.040 59 T CA 2.173 64.423 62.100 0.249 0.000 1.156 59 T CB -1.375 67.650 68.868 0.262 0.000 0.863 59 T HN 0.570 nan 8.240 nan 0.000 0.430 60 P HA -0.061 nan 4.420 nan 0.000 0.218 60 P C 1.356 178.741 177.300 0.141 0.000 1.148 60 P CA 1.430 64.614 63.100 0.140 0.000 0.822 60 P CB -0.157 31.598 31.700 0.091 0.000 0.784 61 A N -0.206 122.691 122.820 0.129 0.000 1.969 61 A HA -0.112 4.208 4.320 0.001 0.000 0.218 61 A C 2.345 180.018 177.584 0.148 0.000 1.169 61 A CA 1.143 53.248 52.037 0.113 0.000 0.635 61 A CB -1.418 17.633 19.000 0.084 0.000 0.810 61 A HN 0.138 nan 8.150 nan 0.000 0.445 62 I N -0.769 119.917 120.570 0.194 0.000 2.286 62 I HA -0.165 4.006 4.170 0.001 0.000 0.245 62 I C 2.312 178.647 176.117 0.362 0.000 1.104 62 I CA 0.758 62.195 61.300 0.229 0.000 1.397 62 I CB -0.241 37.874 38.000 0.191 0.000 1.072 62 I HN 0.133 nan 8.210 nan 0.000 0.417 63 V N 0.656 120.831 119.914 0.436 0.000 2.287 63 V HA -0.347 3.774 4.120 0.001 0.000 0.248 63 V C 2.509 178.733 176.094 0.218 0.000 1.053 63 V CA 2.218 64.751 62.300 0.388 0.000 1.027 63 V CB -0.716 31.224 31.823 0.195 0.000 0.646 63 V HN 0.531 nan 8.190 nan 0.000 0.447 64 Q N -0.177 119.719 119.800 0.161 0.000 2.084 64 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 64 Q C 2.220 178.289 176.000 0.114 0.000 0.978 64 Q CA 1.974 57.842 55.803 0.109 0.000 0.844 64 Q CB -0.270 28.519 28.738 0.085 0.000 0.898 64 Q HN 0.632 nan 8.270 nan 0.000 0.426 65 A N -0.069 122.830 122.820 0.132 0.000 1.972 65 A HA -0.176 4.145 4.320 0.001 0.000 0.219 65 A C 2.273 179.939 177.584 0.137 0.000 1.169 65 A CA 1.354 53.461 52.037 0.117 0.000 0.635 65 A CB -0.883 18.183 19.000 0.111 0.000 0.810 65 A HN 0.623 nan 8.150 nan 0.000 0.446 66 c N -0.406 118.313 118.600 0.197 0.000 2.450 66 c HA -0.052 4.519 4.570 0.001 0.000 0.279 66 c C 3.196 177.372 174.090 0.143 0.000 1.335 66 c CA 1.491 57.948 56.329 0.214 0.000 1.749 66 c CB -1.316 41.409 42.510 0.360 0.000 1.963 66 c HN 0.816 nan 8.230 nan 0.000 0.501 67 T N -1.196 113.427 114.554 0.116 0.000 2.915 67 T HA -0.196 4.155 4.350 0.001 0.000 0.269 67 T C 1.414 176.150 174.700 0.060 0.000 1.071 67 T CA 1.332 63.474 62.100 0.070 0.000 1.132 67 T CB -0.397 68.501 68.868 0.051 0.000 0.878 67 T HN 0.657 nan 8.240 nan 0.000 0.479 68 Q N 0.406 120.247 119.800 0.068 0.000 2.360 68 Q HA 0.172 4.513 4.340 0.001 0.000 0.202 68 Q C -0.056 175.978 176.000 0.056 0.000 0.915 68 Q CA 0.264 56.100 55.803 0.055 0.000 0.943 68 Q CB 0.450 29.220 28.738 0.052 0.000 1.064 68 Q HN 0.416 nan 8.270 nan 0.000 0.511 69 D N -0.353 120.089 120.400 0.070 0.000 3.285 69 D HA 0.093 4.734 4.640 0.001 0.000 0.273 69 D C 0.040 176.389 176.300 0.082 0.000 1.295 69 D CA -0.031 54.010 54.000 0.068 0.000 0.762 69 D CB 0.208 41.051 40.800 0.072 0.000 1.379 69 D HN -0.125 nan 8.370 nan 0.000 0.612 70 K N -0.250 120.192 120.400 0.069 0.000 2.211 70 K HA -0.116 4.205 4.320 0.001 0.000 0.204 70 K C 1.355 177.998 176.600 0.071 0.000 1.047 70 K CA 1.071 57.400 56.287 0.070 0.000 0.935 70 K CB 0.289 32.815 32.500 0.043 0.000 0.728 70 K HN 0.379 nan 8.250 nan 0.000 0.452 71 Q N 0.203 120.040 119.800 0.062 0.000 2.403 71 Q HA 0.144 4.485 4.340 0.001 0.000 0.203 71 Q C 0.312 176.358 176.000 0.077 0.000 0.932 71 Q CA -0.273 55.566 55.803 0.060 0.000 0.945 71 Q CB 0.450 29.215 28.738 0.045 0.000 1.045 71 Q HN 0.210 nan 8.270 nan 0.000 0.511 72 A N 1.668 124.542 122.820 0.091 0.000 2.386 72 A HA 0.129 4.450 4.320 0.001 0.000 0.246 72 A C -0.083 177.579 177.584 0.130 0.000 1.089 72 A CA -0.371 51.725 52.037 0.098 0.000 0.790 72 A CB 0.145 19.204 19.000 0.098 0.000 1.042 72 A HN 0.278 nan 8.150 nan 0.000 0.497 73 N N -0.288 118.482 118.700 0.116 0.000 2.458 73 N HA 0.232 4.973 4.740 0.001 0.000 0.270 73 N C 0.406 176.024 175.510 0.179 0.000 1.102 73 N CA -0.314 52.822 53.050 0.143 0.000 0.967 73 N CB 0.178 38.718 38.487 0.087 0.000 1.078 73 N HN 0.539 nan 8.380 nan 0.000 0.471 74 F N 5.074 125.081 119.950 0.094 0.000 2.046 74 F HA -0.161 4.367 4.527 0.001 0.000 0.297 74 F C 2.256 178.033 175.800 -0.037 0.000 1.123 74 F CA 1.727 59.758 58.000 0.052 0.000 1.199 74 F CB -0.215 38.878 39.000 0.154 0.000 0.972 74 F HN 0.570 nan 8.300 nan 0.000 0.474 75 K N 0.510 120.774 120.400 -0.228 0.000 2.063 75 K HA -0.225 4.095 4.320 0.001 0.000 0.208 75 K C 1.614 178.048 176.600 -0.276 0.000 1.048 75 K CA 2.191 58.242 56.287 -0.394 0.000 0.928 75 K CB -0.851 31.537 32.500 -0.186 0.000 0.713 75 K HN 0.316 nan 8.250 nan 0.000 0.442 76 D N 0.765 121.086 120.400 -0.132 0.000 2.178 76 D HA -0.103 4.538 4.640 0.001 0.000 0.202 76 D C 1.880 178.127 176.300 -0.088 0.000 0.974 76 D CA 0.705 54.653 54.000 -0.086 0.000 0.841 76 D CB 0.117 40.901 40.800 -0.026 0.000 0.953 76 D HN 0.157 nan 8.370 nan 0.000 0.478 77 K N 0.628 120.969 120.400 -0.099 0.000 2.057 77 K HA -0.024 4.297 4.320 0.001 0.000 0.206 77 K C 2.247 178.775 176.600 -0.121 0.000 1.050 77 K CA 0.232 56.481 56.287 -0.063 0.000 0.935 77 K CB -0.580 31.923 32.500 0.004 0.000 0.715 77 K HN 0.068 nan 8.250 nan 0.000 0.439 78 V N 1.916 121.646 119.914 -0.306 0.000 2.255 78 V HA -0.274 3.847 4.120 0.001 0.000 0.247 78 V C 2.587 178.604 176.094 -0.129 0.000 1.051 78 V CA 1.945 64.058 62.300 -0.311 0.000 1.018 78 V CB -0.416 31.039 31.823 -0.613 0.000 0.641 78 V HN 0.383 nan 8.190 nan 0.000 0.445 79 K N 0.002 120.311 120.400 -0.152 0.000 2.057 79 K HA -0.158 4.163 4.320 0.001 0.000 0.207 79 K C 2.179 178.799 176.600 0.033 0.000 1.049 79 K CA 1.678 57.931 56.287 -0.057 0.000 0.931 79 K CB -0.646 31.803 32.500 -0.084 0.000 0.714 79 K HN 0.497 nan 8.250 nan 0.000 0.440 80 G N 1.286 110.089 108.800 0.006 0.000 2.459 80 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 80 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 80 G C 1.291 176.225 174.900 0.056 0.000 1.183 80 G CA 0.716 45.833 45.100 0.028 0.000 0.776 80 G HN 0.314 nan 8.290 nan 0.000 0.552 81 E N -0.248 119.992 120.200 0.067 0.000 2.077 81 E HA -0.105 4.245 4.350 0.001 0.000 0.193 81 E C 2.072 178.745 176.600 0.122 0.000 0.989 81 E CA 0.465 56.915 56.400 0.084 0.000 0.800 81 E CB -0.434 29.322 29.700 0.093 0.000 0.746 81 E HN 0.689 nan 8.360 nan 0.000 0.452 82 W N 2.112 123.383 121.300 -0.047 0.000 2.392 82 W HA -0.166 4.495 4.660 0.002 0.000 0.279 82 W C 0.887 177.385 176.519 -0.034 0.000 1.225 82 W CA 1.258 58.577 57.345 -0.043 0.000 1.233 82 W CB 0.172 29.595 29.460 -0.061 0.000 1.122 82 W HN 0.054 nan 8.180 nan 0.000 0.561 83 D N -0.070 120.420 120.400 0.150 0.000 2.110 83 D HA -0.131 4.510 4.640 0.001 0.000 0.202 83 D C 2.062 178.355 176.300 -0.011 0.000 0.975 83 D CA 1.268 55.305 54.000 0.062 0.000 0.839 83 D CB -0.289 40.548 40.800 0.062 0.000 0.996 83 D HN 0.147 nan 8.370 nan 0.000 0.464 84 K N 0.902 121.301 120.400 -0.001 0.000 2.000 84 K HA -0.167 4.154 4.320 0.001 0.000 0.218 84 K C 2.452 179.017 176.600 -0.057 0.000 1.053 84 K CA 1.567 57.842 56.287 -0.020 0.000 0.946 84 K CB -0.569 31.930 32.500 -0.003 0.000 0.723 84 K HN 0.275 nan 8.250 nan 0.000 0.446 85 I N -0.788 119.729 120.570 -0.088 0.000 2.068 85 I HA -0.230 3.941 4.170 0.001 0.000 0.238 85 I C 0.653 176.677 176.117 -0.155 0.000 1.046 85 I CA 1.532 62.755 61.300 -0.128 0.000 1.306 85 I CB -0.219 37.674 38.000 -0.178 0.000 1.023 85 I HN -0.093 nan 8.210 nan 0.000 0.399 86 K N 2.516 122.780 120.400 -0.225 0.000 2.457 86 K HA 0.465 4.786 4.320 0.001 0.000 0.226 86 K C -0.781 175.743 176.600 -0.126 0.000 1.114 86 K CA -0.085 56.086 56.287 -0.194 0.000 1.089 86 K CB 0.429 32.764 32.500 -0.275 0.000 1.739 86 K HN 0.509 nan 8.250 nan 0.000 0.473 87 K N 0.000 120.351 120.400 -0.081 0.000 2.780 87 K HA 0.000 4.321 4.320 0.001 0.000 0.191 87 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 87 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543