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 2iyn_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRILVVEDEA PIREMVCFVL EQNGFQPVEA EDYDSAVNQL NEPWPDLILL DATA SEQUENCE DWMLPGGSGI QFIKHLKRES MTRDIPVVML TARGXXXXXX XXXETGADDY DATA SEQUENCE ITKPFSPKEL VARIKAVMR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.423 176.300 0.205 0.000 0.893 3 R CA 0.000 56.143 56.100 0.071 0.000 0.921 3 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 4 R N 5.954 126.554 120.500 0.166 0.000 2.255 4 R HA 0.519 4.857 4.340 -0.004 0.000 0.326 4 R C -0.683 175.693 176.300 0.126 0.000 0.986 4 R CA -0.490 55.692 56.100 0.136 0.000 0.847 4 R CB 0.783 31.141 30.300 0.096 0.000 1.111 4 R HN 0.535 nan 8.270 nan 0.000 0.452 5 I N 6.268 126.893 120.570 0.092 0.000 2.410 5 I HA 0.182 4.350 4.170 -0.004 0.000 0.286 5 I C -0.398 175.728 176.117 0.014 0.000 1.009 5 I CA -1.092 60.223 61.300 0.025 0.000 1.111 5 I CB 1.533 39.487 38.000 -0.075 0.000 1.262 5 I HN 0.488 nan 8.210 nan 0.000 0.443 6 L N 8.432 129.669 121.223 0.022 0.000 2.313 6 L HA 0.321 4.659 4.340 -0.004 0.000 0.282 6 L C -0.387 176.475 176.870 -0.014 0.000 1.092 6 L CA 0.106 54.954 54.840 0.015 0.000 0.831 6 L CB 1.049 43.138 42.059 0.050 0.000 1.159 6 L HN 0.322 nan 8.230 nan 0.000 0.442 7 V N 6.663 126.562 119.914 -0.026 0.000 2.311 7 V HA 0.314 4.432 4.120 -0.004 0.000 0.275 7 V C -0.188 175.870 176.094 -0.059 0.000 1.022 7 V CA -0.629 61.651 62.300 -0.034 0.000 0.830 7 V CB 1.245 33.059 31.823 -0.014 0.000 1.012 7 V HN 0.507 nan 8.190 nan 0.000 0.452 8 V N 4.699 124.561 119.914 -0.087 0.000 2.318 8 V HA 0.678 4.796 4.120 -0.004 0.000 0.271 8 V C -0.219 175.815 176.094 -0.099 0.000 1.030 8 V CA -0.235 61.974 62.300 -0.152 0.000 0.844 8 V CB 1.131 32.775 31.823 -0.298 0.000 1.015 8 V HN 0.999 nan 8.190 nan 0.000 0.460 9 E N 3.576 123.729 120.200 -0.079 0.000 2.506 9 E HA 0.199 4.547 4.350 -0.004 0.000 0.308 9 E C -0.058 176.517 176.600 -0.041 0.000 0.931 9 E CA -0.355 56.023 56.400 -0.037 0.000 0.800 9 E CB 1.367 31.073 29.700 0.009 0.000 1.292 9 E HN 0.573 nan 8.360 nan 0.000 0.401 10 D N 3.229 123.599 120.400 -0.049 0.000 2.305 10 D HA -0.034 4.603 4.640 -0.004 0.000 0.206 10 D C -0.360 175.918 176.300 -0.035 0.000 0.974 10 D CA 0.149 54.118 54.000 -0.052 0.000 0.871 10 D CB 0.302 41.059 40.800 -0.072 0.000 0.947 10 D HN 0.494 nan 8.370 nan 0.000 0.516 11 E N 0.650 120.837 120.200 -0.022 0.000 2.052 11 E HA 0.376 4.723 4.350 -0.004 0.000 0.283 11 E C 0.688 177.285 176.600 -0.005 0.000 1.071 11 E CA -0.345 56.047 56.400 -0.012 0.000 0.851 11 E CB 1.586 31.285 29.700 -0.002 0.000 1.066 11 E HN 0.173 nan 8.360 nan 0.000 0.396 12 A N 6.844 129.658 122.820 -0.011 0.000 1.917 12 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 12 A C -0.425 177.157 177.584 -0.004 0.000 1.182 12 A CA 1.254 53.286 52.037 -0.008 0.000 0.633 12 A CB -1.045 17.948 19.000 -0.012 0.000 0.819 12 A HN 0.489 nan 8.150 nan 0.000 0.448 13 P HA -0.082 nan 4.420 nan 0.000 0.217 13 P C 1.560 178.856 177.300 -0.006 0.000 1.151 13 P CA 0.859 63.949 63.100 -0.015 0.000 0.828 13 P CB -0.198 31.486 31.700 -0.025 0.000 0.788 14 I N -0.184 120.388 120.570 0.004 0.000 2.142 14 I HA -0.222 3.946 4.170 -0.004 0.000 0.240 14 I C 2.935 179.091 176.117 0.066 0.000 1.078 14 I CA 1.429 62.746 61.300 0.028 0.000 1.343 14 I CB -0.580 37.447 38.000 0.045 0.000 1.046 14 I HN -0.094 nan 8.210 nan 0.000 0.405 15 R N 1.321 121.851 120.500 0.049 0.000 2.091 15 R HA -0.209 4.129 4.340 -0.004 0.000 0.238 15 R C 2.110 178.445 176.300 0.059 0.000 1.136 15 R CA 1.844 57.974 56.100 0.050 0.000 0.959 15 R CB -0.105 30.207 30.300 0.020 0.000 0.856 15 R HN 0.431 nan 8.270 nan 0.000 0.437 16 E N -0.166 120.061 120.200 0.045 0.000 2.150 16 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 16 E C 1.866 178.518 176.600 0.088 0.000 0.985 16 E CA 1.176 57.608 56.400 0.053 0.000 0.814 16 E CB -0.102 29.609 29.700 0.018 0.000 0.752 16 E HN 0.261 nan 8.360 nan 0.000 0.466 17 M N 0.770 120.414 119.600 0.072 0.000 2.099 17 M HA -0.117 4.361 4.480 -0.004 0.000 0.262 17 M C 2.109 178.524 176.300 0.193 0.000 1.067 17 M CA 1.411 56.770 55.300 0.099 0.000 1.124 17 M CB -0.199 32.420 32.600 0.032 0.000 1.353 17 M HN -0.078 nan 8.290 nan 0.000 0.410 18 V N -0.626 119.399 119.914 0.185 0.000 2.343 18 V HA -0.323 3.795 4.120 -0.004 0.000 0.247 18 V C 2.510 178.685 176.094 0.135 0.000 1.051 18 V CA 1.915 64.334 62.300 0.198 0.000 1.036 18 V CB -1.114 30.818 31.823 0.182 0.000 0.654 18 V HN 0.665 nan 8.190 nan 0.000 0.451 19 C N -0.720 118.656 119.300 0.127 0.000 2.440 19 C HA -0.117 4.340 4.460 -0.004 0.000 0.278 19 C C 2.557 177.637 174.990 0.149 0.000 1.295 19 C CA 0.922 60.005 59.018 0.109 0.000 1.738 19 C CB -1.120 26.676 27.740 0.093 0.000 1.987 19 C HN 0.667 nan 8.230 nan 0.000 0.492 20 F N 1.428 121.404 119.950 0.042 0.000 2.146 20 F HA -0.119 4.407 4.527 -0.003 0.000 0.298 20 F C 2.192 178.027 175.800 0.058 0.000 1.096 20 F CA 1.639 59.666 58.000 0.044 0.000 1.275 20 F CB -0.469 38.551 39.000 0.034 0.000 1.008 20 F HN 0.016 nan 8.300 nan 0.000 0.480 21 V N 0.928 120.903 119.914 0.101 0.000 2.287 21 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 21 V C 2.483 178.564 176.094 -0.021 0.000 1.053 21 V CA 2.151 64.462 62.300 0.017 0.000 1.027 21 V CB -0.780 31.122 31.823 0.132 0.000 0.646 21 V HN 0.381 nan 8.190 nan 0.000 0.447 22 L N -0.772 120.457 121.223 0.009 0.000 2.027 22 L HA -0.125 4.213 4.340 -0.004 0.000 0.206 22 L C 2.751 179.700 176.870 0.132 0.000 1.074 22 L CA 1.418 56.285 54.840 0.045 0.000 0.745 22 L CB -0.717 41.314 42.059 -0.047 0.000 0.898 22 L HN 0.295 nan 8.230 nan 0.000 0.433 23 E N 0.174 120.392 120.200 0.030 0.000 2.049 23 E HA -0.243 4.105 4.350 -0.004 0.000 0.198 23 E C 2.197 178.751 176.600 -0.076 0.000 1.007 23 E CA 1.318 57.715 56.400 -0.006 0.000 0.809 23 E CB -0.101 29.579 29.700 -0.034 0.000 0.749 23 E HN 0.436 nan 8.360 nan 0.000 0.450 24 Q N -0.004 119.662 119.800 -0.222 0.000 2.437 24 Q HA -0.018 4.320 4.340 -0.004 0.000 0.210 24 Q C 1.182 177.123 176.000 -0.099 0.000 0.972 24 Q CA 0.495 56.150 55.803 -0.247 0.000 0.903 24 Q CB -0.091 28.354 28.738 -0.488 0.000 0.967 24 Q HN 0.276 nan 8.270 nan 0.000 0.486 25 N N -1.024 117.675 118.700 -0.002 0.000 2.205 25 N HA 0.090 4.828 4.740 -0.004 0.000 0.201 25 N C 0.462 176.008 175.510 0.061 0.000 1.128 25 N CA 0.704 53.806 53.050 0.086 0.000 0.867 25 N CB 1.428 40.034 38.487 0.198 0.000 0.996 25 N HN 0.324 nan 8.380 nan 0.000 0.503 26 G N 0.645 109.450 108.800 0.008 0.000 2.163 26 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.213 26 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.213 26 G C -0.115 174.643 174.900 -0.237 0.000 0.991 26 G CA -0.421 44.591 45.100 -0.147 0.000 0.653 26 G HN 0.204 nan 8.290 nan 0.000 0.518 27 F N 0.204 120.137 119.950 -0.027 0.000 2.408 27 F HA 0.665 5.190 4.527 -0.003 0.000 0.325 27 F C 0.894 176.686 175.800 -0.014 0.000 1.082 27 F CA -0.660 57.330 58.000 -0.016 0.000 1.032 27 F CB 1.208 40.201 39.000 -0.012 0.000 1.259 27 F HN 0.019 nan 8.300 nan 0.000 0.503 28 Q N 3.847 123.770 119.800 0.206 0.000 2.466 28 Q HA 0.335 4.672 4.340 -0.004 0.000 0.242 28 Q C -2.712 173.353 176.000 0.108 0.000 1.046 28 Q CA -2.192 53.679 55.803 0.114 0.000 0.841 28 Q CB 1.089 29.872 28.738 0.075 0.000 1.193 28 Q HN 0.152 nan 8.270 nan 0.000 0.508 29 P HA 0.161 nan 4.420 nan 0.000 0.282 29 P C -1.024 176.294 177.300 0.031 0.000 1.249 29 P CA -0.335 62.794 63.100 0.048 0.000 0.806 29 P CB 1.505 33.230 31.700 0.041 0.000 0.984 30 V N 1.723 121.648 119.914 0.017 0.000 2.540 30 V HA 0.414 4.531 4.120 -0.004 0.000 0.302 30 V C 0.233 176.322 176.094 -0.009 0.000 1.035 30 V CA -0.743 61.559 62.300 0.002 0.000 0.873 30 V CB 1.613 33.434 31.823 -0.004 0.000 0.992 30 V HN 0.451 nan 8.190 nan 0.000 0.428 31 E N 2.509 122.701 120.200 -0.014 0.000 2.204 31 E HA 0.774 5.121 4.350 -0.004 0.000 0.276 31 E C -0.451 176.122 176.600 -0.044 0.000 0.974 31 E CA -0.669 55.717 56.400 -0.023 0.000 0.815 31 E CB 2.232 31.925 29.700 -0.012 0.000 1.119 31 E HN 0.906 nan 8.360 nan 0.000 0.393 32 A N 2.083 124.864 122.820 -0.066 0.000 2.381 32 A HA 0.201 4.519 4.320 -0.004 0.000 0.299 32 A C 0.353 177.882 177.584 -0.092 0.000 1.049 32 A CA -0.698 51.284 52.037 -0.092 0.000 0.715 32 A CB 0.877 19.790 19.000 -0.145 0.000 1.222 32 A HN 0.855 nan 8.150 nan 0.000 0.428 33 E N 1.411 121.567 120.200 -0.074 0.000 2.385 33 E HA 0.098 4.446 4.350 -0.004 0.000 0.194 33 E C -0.071 176.486 176.600 -0.072 0.000 1.013 33 E CA 1.034 57.397 56.400 -0.063 0.000 0.866 33 E CB 0.021 29.695 29.700 -0.043 0.000 0.832 33 E HN 0.703 nan 8.360 nan 0.000 0.500 34 D N -1.938 118.411 120.400 -0.085 0.000 2.768 34 D HA 0.002 4.640 4.640 -0.004 0.000 0.327 34 D C 0.145 176.398 176.300 -0.079 0.000 1.302 34 D CA -0.818 53.143 54.000 -0.065 0.000 0.897 34 D CB -0.278 40.507 40.800 -0.026 0.000 1.420 34 D HN -0.114 nan 8.370 nan 0.000 0.494 35 Y N 0.492 120.700 120.300 -0.153 0.000 2.114 35 Y HA -0.163 4.384 4.550 -0.004 0.000 0.284 35 Y C 1.460 177.289 175.900 -0.119 0.000 1.143 35 Y CA 2.302 60.303 58.100 -0.166 0.000 1.135 35 Y CB -0.209 38.199 38.460 -0.088 0.000 0.980 35 Y HN 0.326 nan 8.280 nan 0.000 0.499 36 D N -0.406 120.108 120.400 0.191 0.000 2.106 36 D HA -0.235 4.403 4.640 -0.004 0.000 0.191 36 D C 2.492 178.787 176.300 -0.009 0.000 0.997 36 D CA 2.040 56.104 54.000 0.106 0.000 0.834 36 D CB -0.778 40.073 40.800 0.085 0.000 0.956 36 D HN 0.478 nan 8.370 nan 0.000 0.448 37 S N 0.330 116.007 115.700 -0.039 0.000 2.400 37 S HA -0.113 4.355 4.470 -0.004 0.000 0.232 37 S C 2.097 176.638 174.600 -0.098 0.000 1.025 37 S CA 1.350 59.514 58.200 -0.060 0.000 0.993 37 S CB -0.347 62.819 63.200 -0.057 0.000 0.808 37 S HN 0.266 nan 8.310 nan 0.000 0.478 38 A N 1.651 124.354 122.820 -0.194 0.000 1.873 38 A HA 0.098 4.416 4.320 -0.004 0.000 0.215 38 A C 2.452 180.016 177.584 -0.034 0.000 1.186 38 A CA 1.574 53.452 52.037 -0.265 0.000 0.616 38 A CB -1.219 17.315 19.000 -0.776 0.000 0.823 38 A HN 0.473 nan 8.150 nan 0.000 0.442 39 V N 1.244 121.145 119.914 -0.020 0.000 2.324 39 V HA -0.339 3.779 4.120 -0.004 0.000 0.250 39 V C 1.902 178.031 176.094 0.059 0.000 1.060 39 V CA 2.361 64.698 62.300 0.062 0.000 1.042 39 V CB -1.304 30.443 31.823 -0.126 0.000 0.650 39 V HN 0.686 nan 8.190 nan 0.000 0.450 40 N N -0.239 118.467 118.700 0.009 0.000 2.550 40 N HA -0.113 4.625 4.740 -0.004 0.000 0.186 40 N C 1.478 176.965 175.510 -0.038 0.000 1.110 40 N CA 0.265 53.311 53.050 -0.006 0.000 0.912 40 N CB -0.044 38.435 38.487 -0.013 0.000 0.968 40 N HN 0.481 nan 8.380 nan 0.000 0.448 41 Q N 0.303 120.085 119.800 -0.030 0.000 2.360 41 Q HA 0.148 4.485 4.340 -0.004 0.000 0.202 41 Q C 0.074 176.019 176.000 -0.091 0.000 0.915 41 Q CA 0.210 55.976 55.803 -0.062 0.000 0.943 41 Q CB 0.472 29.185 28.738 -0.042 0.000 1.064 41 Q HN 0.476 nan 8.270 nan 0.000 0.511 42 L N 2.896 124.099 121.223 -0.034 0.000 2.423 42 L HA 0.113 4.451 4.340 -0.004 0.000 0.249 42 L C -0.521 176.041 176.870 -0.513 0.000 1.276 42 L CA -0.228 54.582 54.840 -0.050 0.000 1.199 42 L CB -0.714 41.499 42.059 0.257 0.000 1.407 42 L HN 0.160 nan 8.230 nan 0.000 0.410 43 N N -1.048 117.016 118.700 -1.059 0.000 3.020 43 N HA 0.251 4.988 4.740 -0.004 0.000 0.248 43 N C -1.018 173.526 175.510 -1.609 0.000 1.480 43 N CA -1.171 51.061 53.050 -1.363 0.000 0.874 43 N CB 0.633 38.813 38.487 -0.511 0.000 1.433 43 N HN 0.118 nan 8.380 nan 0.000 0.530 44 E N 0.320 119.822 120.200 -1.163 0.000 2.558 44 E HA 0.164 4.512 4.350 -0.004 0.000 0.255 44 E C -2.110 174.285 176.600 -0.341 0.000 0.968 44 E CA -0.773 55.274 56.400 -0.588 0.000 0.939 44 E CB 0.112 29.739 29.700 -0.122 0.000 0.921 44 E HN 0.424 nan 8.360 nan 0.000 0.477 45 P HA 0.180 nan 4.420 nan 0.000 0.282 45 P C -1.284 175.897 177.300 -0.198 0.000 1.249 45 P CA -0.352 62.661 63.100 -0.145 0.000 0.806 45 P CB 0.445 32.127 31.700 -0.030 0.000 0.984 46 W N 3.102 124.413 121.300 0.019 0.000 2.315 46 W HA 0.313 4.971 4.660 -0.003 0.000 0.316 46 W C -1.843 174.692 176.519 0.026 0.000 1.211 46 W CA -1.787 55.571 57.345 0.021 0.000 1.201 46 W CB -0.239 29.229 29.460 0.013 0.000 1.184 46 W HN 0.315 nan 8.180 nan 0.000 0.544 47 P HA -0.087 nan 4.420 nan 0.000 0.262 47 P C 0.117 177.520 177.300 0.171 0.000 1.182 47 P CA 0.604 63.814 63.100 0.183 0.000 0.761 47 P CB 0.787 32.595 31.700 0.180 0.000 0.795 48 D N 1.756 122.233 120.400 0.128 0.000 2.346 48 D HA 0.164 4.802 4.640 -0.004 0.000 0.206 48 D C 0.460 176.804 176.300 0.074 0.000 1.001 48 D CA 0.740 54.802 54.000 0.102 0.000 0.871 48 D CB 0.213 41.078 40.800 0.110 0.000 0.943 48 D HN 0.202 nan 8.370 nan 0.000 0.518 49 L N -0.050 121.212 121.223 0.065 0.000 2.612 49 L HA 0.388 4.725 4.340 -0.004 0.000 0.256 49 L C -1.876 175.011 176.870 0.028 0.000 0.949 49 L CA -0.657 54.200 54.840 0.028 0.000 0.867 49 L CB 2.188 44.241 42.059 -0.009 0.000 1.417 49 L HN -0.293 nan 8.230 nan 0.000 0.414 50 I N 4.380 124.968 120.570 0.029 0.000 2.378 50 I HA 0.397 4.565 4.170 -0.004 0.000 0.291 50 I C -0.836 175.280 176.117 -0.001 0.000 0.992 50 I CA -0.364 60.963 61.300 0.045 0.000 1.154 50 I CB 1.722 39.803 38.000 0.136 0.000 1.315 50 I HN 0.381 nan 8.210 nan 0.000 0.448 51 L N 7.048 128.254 121.223 -0.029 0.000 2.264 51 L HA 0.452 4.789 4.340 -0.004 0.000 0.289 51 L C -0.811 176.044 176.870 -0.025 0.000 1.044 51 L CA -0.540 54.268 54.840 -0.053 0.000 0.807 51 L CB 1.308 43.311 42.059 -0.093 0.000 1.192 51 L HN 0.401 nan 8.230 nan 0.000 0.425 52 L N 3.779 125.002 121.223 0.001 0.000 2.342 52 L HA 0.435 4.773 4.340 -0.004 0.000 0.276 52 L C -0.425 176.483 176.870 0.063 0.000 0.997 52 L CA -0.290 54.563 54.840 0.022 0.000 0.838 52 L CB 1.419 43.530 42.059 0.086 0.000 1.224 52 L HN 0.441 nan 8.230 nan 0.000 0.416 53 D N 2.621 123.044 120.400 0.040 0.000 2.399 53 D HA -0.023 4.615 4.640 -0.004 0.000 0.241 53 D C 0.753 177.139 176.300 0.144 0.000 1.133 53 D CA 0.148 54.207 54.000 0.099 0.000 0.890 53 D CB 0.729 41.548 40.800 0.032 0.000 1.201 53 D HN 0.612 nan 8.370 nan 0.000 0.432 54 W N 4.434 125.772 121.300 0.063 0.000 2.402 54 W HA 0.064 4.722 4.660 -0.003 0.000 0.286 54 W C -0.236 176.326 176.519 0.071 0.000 1.221 54 W CA 0.291 57.683 57.345 0.079 0.000 1.257 54 W CB -0.100 29.409 29.460 0.082 0.000 1.120 54 W HN 0.330 nan 8.180 nan 0.000 0.551 55 M N 1.192 120.402 119.600 -0.650 0.000 2.386 55 M HA 0.511 4.988 4.480 -0.004 0.000 0.293 55 M C -1.942 174.137 176.300 -0.369 0.000 1.120 55 M CA -1.314 53.569 55.300 -0.696 0.000 0.909 55 M CB 1.672 33.513 32.600 -1.264 0.000 1.661 55 M HN -0.053 nan 8.290 nan 0.000 0.452 56 L N 4.557 125.654 121.223 -0.211 0.000 2.393 56 L HA 0.728 5.066 4.340 -0.004 0.000 0.260 56 L C -2.347 174.464 176.870 -0.097 0.000 1.002 56 L CA -1.950 52.811 54.840 -0.132 0.000 0.818 56 L CB 2.180 44.193 42.059 -0.077 0.000 1.369 56 L HN 0.500 nan 8.230 nan 0.000 0.412 57 P HA 0.093 nan 4.420 nan 0.000 0.260 57 P C 0.770 178.048 177.300 -0.036 0.000 1.185 57 P CA 1.043 64.107 63.100 -0.061 0.000 0.763 57 P CB 0.521 32.191 31.700 -0.050 0.000 0.776 58 G N 1.978 110.740 108.800 -0.064 0.000 2.176 58 G HA2 0.033 3.991 3.960 -0.004 0.000 0.253 58 G HA3 0.033 3.991 3.960 -0.004 0.000 0.253 58 G C 0.335 175.096 174.900 -0.233 0.000 0.979 58 G CA -0.230 44.814 45.100 -0.094 0.000 0.641 58 G HN 1.019 nan 8.290 nan 0.000 0.530 59 G N -1.409 107.294 108.800 -0.161 0.000 2.358 59 G HA2 0.661 4.619 3.960 -0.004 0.000 0.301 59 G HA3 0.661 4.619 3.960 -0.004 0.000 0.301 59 G C -0.280 174.634 174.900 0.023 0.000 1.539 59 G CA 0.608 45.565 45.100 -0.238 0.000 0.893 59 G HN 1.760 nan 8.290 nan 0.000 0.636 60 S N -0.435 115.293 115.700 0.047 0.000 2.681 60 S HA 0.678 5.146 4.470 -0.004 0.000 0.270 60 S C 1.696 176.424 174.600 0.213 0.000 1.209 60 S CA 0.477 58.724 58.200 0.079 0.000 0.988 60 S CB 1.531 64.784 63.200 0.090 0.000 1.006 60 S HN 1.891 nan 8.310 nan 0.000 0.558 61 G N 0.015 108.932 108.800 0.196 0.000 2.403 61 G HA2 -0.042 3.915 3.960 -0.004 0.000 0.216 61 G HA3 -0.042 3.915 3.960 -0.004 0.000 0.216 61 G C 1.204 176.278 174.900 0.290 0.000 1.154 61 G CA 0.470 45.722 45.100 0.254 0.000 0.784 61 G HN 0.679 nan 8.290 nan 0.000 0.538 62 I N 0.213 120.938 120.570 0.259 0.000 2.163 62 I HA -0.270 3.898 4.170 -0.004 0.000 0.243 62 I C 3.034 179.283 176.117 0.221 0.000 1.085 62 I CA 1.418 62.848 61.300 0.217 0.000 1.347 62 I CB -0.120 37.993 38.000 0.188 0.000 1.044 62 I HN 0.207 nan 8.210 nan 0.000 0.408 63 Q N -0.449 119.504 119.800 0.254 0.000 2.119 63 Q HA -0.221 4.117 4.340 -0.004 0.000 0.201 63 Q C 2.147 178.410 176.000 0.438 0.000 0.972 63 Q CA 1.749 57.728 55.803 0.293 0.000 0.847 63 Q CB -0.163 28.714 28.738 0.232 0.000 0.903 63 Q HN 0.486 nan 8.270 nan 0.000 0.433 64 F N 0.393 120.543 119.950 0.334 0.000 2.186 64 F HA -0.170 4.355 4.527 -0.003 0.000 0.299 64 F C 1.724 177.605 175.800 0.136 0.000 1.090 64 F CA 0.936 59.021 58.000 0.141 0.000 1.307 64 F CB 0.158 39.127 39.000 -0.051 0.000 1.019 64 F HN 0.011 nan 8.300 nan 0.000 0.489 65 I N 0.086 120.759 120.570 0.171 0.000 2.394 65 I HA -0.291 3.877 4.170 -0.004 0.000 0.251 65 I C 2.112 178.236 176.117 0.012 0.000 1.136 65 I CA 1.316 62.648 61.300 0.053 0.000 1.425 65 I CB -0.375 37.688 38.000 0.104 0.000 1.079 65 I HN 0.068 nan 8.210 nan 0.000 0.425 66 K N -0.318 120.127 120.400 0.074 0.000 2.097 66 K HA -0.221 4.097 4.320 -0.004 0.000 0.205 66 K C 2.120 178.737 176.600 0.027 0.000 1.050 66 K CA 1.237 57.558 56.287 0.057 0.000 0.938 66 K CB -0.225 32.331 32.500 0.094 0.000 0.718 66 K HN 0.312 nan 8.250 nan 0.000 0.442 67 H N 0.654 119.682 119.070 -0.070 0.000 2.353 67 H HA -0.031 4.523 4.556 -0.003 0.000 0.300 67 H C 1.702 176.903 175.328 -0.213 0.000 1.090 67 H CA 1.569 57.545 56.048 -0.121 0.000 1.327 67 H CB -0.023 29.651 29.762 -0.147 0.000 1.383 67 H HN 0.023 nan 8.280 nan 0.000 0.508 68 L N 0.185 121.245 121.223 -0.271 0.000 1.989 68 L HA -0.200 4.138 4.340 -0.004 0.000 0.211 68 L C 2.248 179.008 176.870 -0.183 0.000 1.071 68 L CA 1.424 56.107 54.840 -0.262 0.000 0.749 68 L CB -0.388 41.524 42.059 -0.245 0.000 0.890 68 L HN 0.240 nan 8.230 nan 0.000 0.431 69 K N 0.227 120.552 120.400 -0.125 0.000 2.442 69 K HA -0.075 4.243 4.320 -0.004 0.000 0.198 69 K C 1.970 178.510 176.600 -0.099 0.000 1.042 69 K CA 0.810 57.042 56.287 -0.091 0.000 0.958 69 K CB -0.284 32.185 32.500 -0.050 0.000 0.766 69 K HN 0.353 nan 8.250 nan 0.000 0.474 70 R N 0.730 121.150 120.500 -0.133 0.000 2.236 70 R HA 0.006 4.344 4.340 -0.004 0.000 0.208 70 R C 0.102 176.318 176.300 -0.139 0.000 1.036 70 R CA 0.669 56.693 56.100 -0.128 0.000 1.001 70 R CB 0.351 30.567 30.300 -0.140 0.000 0.896 70 R HN 0.154 nan 8.270 nan 0.000 0.464 71 E N -0.880 119.219 120.200 -0.168 0.000 2.277 71 E HA 0.106 4.454 4.350 -0.004 0.000 0.266 71 E C 0.392 176.904 176.600 -0.148 0.000 0.901 71 E CA -0.197 56.115 56.400 -0.148 0.000 0.782 71 E CB 1.861 31.468 29.700 -0.156 0.000 1.228 71 E HN -0.062 nan 8.360 nan 0.000 0.424 72 S N 0.884 116.501 115.700 -0.138 0.000 2.402 72 S HA -0.143 4.325 4.470 -0.004 0.000 0.229 72 S C 1.583 176.059 174.600 -0.206 0.000 1.021 72 S CA 0.737 58.850 58.200 -0.145 0.000 0.974 72 S CB -0.047 63.080 63.200 -0.122 0.000 0.800 72 S HN 0.372 nan 8.310 nan 0.000 0.484 73 M N 2.353 121.784 119.600 -0.281 0.000 2.296 73 M HA 0.012 4.490 4.480 -0.004 0.000 0.265 73 M C 2.146 178.162 176.300 -0.473 0.000 1.064 73 M CA 1.764 56.770 55.300 -0.489 0.000 1.109 73 M CB -1.732 30.443 32.600 -0.708 0.000 1.396 73 M HN 0.733 nan 8.290 nan 0.000 0.430 74 T N -3.640 110.741 114.554 -0.287 0.000 2.971 74 T HA 0.125 4.473 4.350 -0.004 0.000 0.252 74 T C 1.722 176.343 174.700 -0.131 0.000 1.022 74 T CA -0.112 61.885 62.100 -0.171 0.000 0.980 74 T CB -0.051 68.757 68.868 -0.101 0.000 1.044 74 T HN 0.314 nan 8.240 nan 0.000 0.501 75 R N 1.411 121.828 120.500 -0.139 0.000 2.241 75 R HA -0.070 4.267 4.340 -0.004 0.000 0.224 75 R C 0.874 177.123 176.300 -0.084 0.000 1.101 75 R CA 1.556 57.593 56.100 -0.106 0.000 0.995 75 R CB -0.190 30.049 30.300 -0.102 0.000 0.870 75 R HN 0.232 nan 8.270 nan 0.000 0.463 76 D N 0.013 120.358 120.400 -0.092 0.000 2.392 76 D HA 0.104 4.742 4.640 -0.004 0.000 0.206 76 D C 0.299 176.567 176.300 -0.053 0.000 1.046 76 D CA 0.112 54.069 54.000 -0.072 0.000 0.865 76 D CB 0.241 40.992 40.800 -0.081 0.000 0.969 76 D HN 0.204 nan 8.370 nan 0.000 0.509 77 I N 3.291 123.832 120.570 -0.049 0.000 2.742 77 I HA -0.015 4.153 4.170 -0.004 0.000 0.287 77 I C -1.993 174.117 176.117 -0.011 0.000 1.186 77 I CA -1.232 60.060 61.300 -0.012 0.000 1.417 77 I CB -0.154 37.863 38.000 0.027 0.000 1.377 77 I HN -0.288 nan 8.210 nan 0.000 0.556 78 P HA 0.001 nan 4.420 nan 0.000 0.263 78 P C -0.763 176.525 177.300 -0.020 0.000 1.175 78 P CA 0.158 63.245 63.100 -0.022 0.000 0.761 78 P CB 0.450 32.139 31.700 -0.018 0.000 0.794 79 V N 4.748 124.634 119.914 -0.046 0.000 2.409 79 V HA 0.186 4.303 4.120 -0.004 0.000 0.290 79 V C -0.073 175.954 176.094 -0.112 0.000 1.017 79 V CA -0.615 61.659 62.300 -0.043 0.000 0.841 79 V CB 2.121 33.932 31.823 -0.021 0.000 1.003 79 V HN 0.180 nan 8.190 nan 0.000 0.426 80 V N 6.020 125.872 119.914 -0.104 0.000 2.333 80 V HA 0.397 4.514 4.120 -0.004 0.000 0.274 80 V C 0.212 176.242 176.094 -0.106 0.000 1.028 80 V CA -0.422 61.787 62.300 -0.152 0.000 0.851 80 V CB 1.406 33.142 31.823 -0.145 0.000 1.000 80 V HN 0.893 nan 8.190 nan 0.000 0.456 81 M N 6.382 125.901 119.600 -0.134 0.000 2.188 81 M HA 0.368 4.846 4.480 -0.004 0.000 0.354 81 M C -0.646 175.720 176.300 0.110 0.000 1.342 81 M CA 0.360 55.688 55.300 0.045 0.000 1.117 81 M CB 0.312 33.015 32.600 0.172 0.000 1.670 81 M HN 0.481 nan 8.290 nan 0.000 0.466 82 L N 5.554 126.850 121.223 0.122 0.000 2.260 82 L HA 0.454 4.791 4.340 -0.004 0.000 0.289 82 L C -0.190 176.829 176.870 0.247 0.000 1.057 82 L CA -0.350 54.576 54.840 0.144 0.000 0.811 82 L CB 0.728 42.869 42.059 0.137 0.000 1.184 82 L HN 0.673 nan 8.230 nan 0.000 0.429 83 T N 1.726 116.411 114.554 0.217 0.000 2.908 83 T HA 0.693 5.040 4.350 -0.004 0.000 0.290 83 T C -0.005 174.784 174.700 0.148 0.000 1.034 83 T CA -0.535 61.669 62.100 0.173 0.000 1.010 83 T CB 2.107 70.985 68.868 0.017 0.000 1.068 83 T HN 0.627 nan 8.240 nan 0.000 0.481 84 A N 2.008 124.898 122.820 0.117 0.000 2.242 84 A HA 0.759 5.077 4.320 -0.004 0.000 0.304 84 A C 0.208 177.779 177.584 -0.022 0.000 1.100 84 A CA -0.846 51.247 52.037 0.093 0.000 0.860 84 A CB 0.421 19.527 19.000 0.176 0.000 1.168 84 A HN 0.918 nan 8.150 nan 0.000 0.503 85 R N -0.149 120.350 120.500 -0.001 0.000 2.312 85 R HA 0.670 5.008 4.340 -0.004 0.000 0.311 85 R C 0.200 176.474 176.300 -0.042 0.000 1.004 85 R CA 0.293 56.373 56.100 -0.034 0.000 0.902 85 R CB 0.732 31.025 30.300 -0.011 0.000 1.073 85 R HN 1.943 nan 8.270 nan 0.000 0.457 97 T N -0.643 114.020 114.554 0.181 0.000 2.990 97 T HA 0.331 4.679 4.350 -0.004 0.000 0.250 97 T C 1.383 176.169 174.700 0.143 0.000 1.041 97 T CA 1.216 63.428 62.100 0.186 0.000 1.010 97 T CB 0.485 69.527 68.868 0.290 0.000 1.003 97 T HN 0.510 nan 8.240 nan 0.000 0.499 98 G N 1.182 110.051 108.800 0.116 0.000 2.232 98 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.226 98 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.226 98 G C 0.355 175.253 174.900 -0.003 0.000 0.996 98 G CA 0.003 45.136 45.100 0.054 0.000 0.626 98 G HN 0.861 nan 8.290 nan 0.000 0.509 99 A N 0.579 123.366 122.820 -0.055 0.000 2.445 99 A HA 0.528 4.846 4.320 -0.004 0.000 0.242 99 A C 1.177 178.583 177.584 -0.296 0.000 1.075 99 A CA 0.848 52.730 52.037 -0.258 0.000 0.777 99 A CB 0.274 18.936 19.000 -0.563 0.000 1.013 99 A HN 0.250 nan 8.150 nan 0.000 0.493 100 D N -0.154 120.102 120.400 -0.240 0.000 2.277 100 D HA 0.032 4.670 4.640 -0.004 0.000 0.208 100 D C -0.155 176.017 176.300 -0.212 0.000 0.962 100 D CA 1.206 55.106 54.000 -0.166 0.000 0.865 100 D CB 0.317 41.055 40.800 -0.103 0.000 0.939 100 D HN 0.616 nan 8.370 nan 0.000 0.510 101 D N -1.998 118.174 120.400 -0.380 0.000 2.692 101 D HA 0.279 4.916 4.640 -0.004 0.000 0.290 101 D C -1.764 174.201 176.300 -0.558 0.000 1.281 101 D CA -0.572 53.224 54.000 -0.340 0.000 0.804 101 D CB 1.099 41.823 40.800 -0.125 0.000 1.331 101 D HN -0.226 nan 8.370 nan 0.000 0.432 102 Y N -0.203 120.084 120.300 -0.021 0.000 2.534 102 Y HA 0.655 5.202 4.550 -0.004 0.000 0.345 102 Y C -0.654 175.223 175.900 -0.038 0.000 1.031 102 Y CA -0.934 57.154 58.100 -0.020 0.000 1.022 102 Y CB 2.169 40.623 38.460 -0.011 0.000 1.292 102 Y HN 0.277 nan 8.280 nan 0.000 0.459 103 I N 1.396 122.024 120.570 0.097 0.000 2.607 103 I HA 0.444 4.611 4.170 -0.004 0.000 0.290 103 I C -0.941 175.232 176.117 0.093 0.000 1.129 103 I CA -0.249 61.067 61.300 0.027 0.000 1.042 103 I CB 1.738 39.646 38.000 -0.152 0.000 1.242 103 I HN 0.645 nan 8.210 nan 0.000 0.421 104 T N 6.522 121.162 114.554 0.143 0.000 2.897 104 T HA 0.291 4.639 4.350 -0.004 0.000 0.294 104 T C -0.368 174.542 174.700 0.352 0.000 1.004 104 T CA -0.432 61.777 62.100 0.181 0.000 1.106 104 T CB 0.616 69.547 68.868 0.106 0.000 0.949 104 T HN 0.421 nan 8.240 nan 0.000 0.520 105 K N 3.899 124.479 120.400 0.300 0.000 2.211 105 K HA 0.375 4.693 4.320 -0.004 0.000 0.275 105 K C -2.274 174.369 176.600 0.072 0.000 1.024 105 K CA -1.741 54.683 56.287 0.228 0.000 0.887 105 K CB 0.957 33.590 32.500 0.221 0.000 1.084 105 K HN 0.406 nan 8.250 nan 0.000 0.463 106 P HA 0.218 nan 4.420 nan 0.000 0.282 106 P C -1.079 176.146 177.300 -0.125 0.000 1.249 106 P CA -0.404 62.573 63.100 -0.204 0.000 0.806 106 P CB 0.454 32.043 31.700 -0.184 0.000 0.984 107 F N -1.188 118.780 119.950 0.030 0.000 2.593 107 F HA 0.649 5.174 4.527 -0.003 0.000 0.320 107 F C 0.290 176.107 175.800 0.028 0.000 1.060 107 F CA -1.333 56.683 58.000 0.028 0.000 0.940 107 F CB 0.715 39.732 39.000 0.028 0.000 1.268 107 F HN 0.285 nan 8.300 nan 0.000 0.475 108 S N 0.001 115.841 115.700 0.234 0.000 2.617 108 S HA 0.412 4.880 4.470 -0.004 0.000 0.269 108 S C -2.193 172.556 174.600 0.249 0.000 1.292 108 S CA -0.983 57.309 58.200 0.153 0.000 1.010 108 S CB 1.342 64.604 63.200 0.104 0.000 0.944 108 S HN 0.543 nan 8.310 nan 0.000 0.536 109 P HA -0.107 nan 4.420 nan 0.000 0.217 109 P C 1.385 178.761 177.300 0.127 0.000 1.150 109 P CA 1.271 64.479 63.100 0.180 0.000 0.832 109 P CB -0.022 31.762 31.700 0.140 0.000 0.787 110 K N 0.684 121.145 120.400 0.100 0.000 2.148 110 K HA -0.188 4.130 4.320 -0.004 0.000 0.204 110 K C 2.098 178.738 176.600 0.066 0.000 1.050 110 K CA 1.505 57.837 56.287 0.074 0.000 0.942 110 K CB -0.681 31.856 32.500 0.061 0.000 0.724 110 K HN 0.080 nan 8.250 nan 0.000 0.446 111 E N 0.993 121.243 120.200 0.084 0.000 2.077 111 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 111 E C 2.113 178.722 176.600 0.015 0.000 0.989 111 E CA 0.974 57.413 56.400 0.065 0.000 0.800 111 E CB -0.082 29.682 29.700 0.107 0.000 0.746 111 E HN 0.363 nan 8.360 nan 0.000 0.452 112 L N 0.396 121.626 121.223 0.011 0.000 2.017 112 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 112 L C 2.310 179.117 176.870 -0.106 0.000 1.073 112 L CA 1.361 56.127 54.840 -0.124 0.000 0.745 112 L CB -0.397 41.573 42.059 -0.149 0.000 0.894 112 L HN 0.063 nan 8.230 nan 0.000 0.432 113 V N 0.151 120.042 119.914 -0.039 0.000 2.261 113 V HA -0.299 3.818 4.120 -0.004 0.000 0.246 113 V C 2.812 178.913 176.094 0.012 0.000 1.047 113 V CA 1.745 64.034 62.300 -0.017 0.000 1.015 113 V CB -1.396 30.471 31.823 0.073 0.000 0.642 113 V HN 0.612 nan 8.190 nan 0.000 0.446 114 A N 0.224 123.059 122.820 0.025 0.000 1.917 114 A HA -0.325 3.993 4.320 -0.004 0.000 0.219 114 A C 2.310 179.898 177.584 0.007 0.000 1.182 114 A CA 2.559 54.612 52.037 0.027 0.000 0.633 114 A CB -0.579 18.438 19.000 0.028 0.000 0.819 114 A HN 0.522 nan 8.150 nan 0.000 0.448 115 R N -0.236 120.251 120.500 -0.022 0.000 2.066 115 R HA 0.024 4.362 4.340 -0.004 0.000 0.232 115 R C 1.870 178.138 176.300 -0.054 0.000 1.131 115 R CA 1.717 57.792 56.100 -0.041 0.000 0.955 115 R CB -0.625 29.633 30.300 -0.071 0.000 0.851 115 R HN 0.490 nan 8.270 nan 0.000 0.432 116 I N 0.633 121.150 120.570 -0.089 0.000 2.264 116 I HA -0.295 3.873 4.170 -0.004 0.000 0.248 116 I C 1.994 178.102 176.117 -0.016 0.000 1.111 116 I CA 1.581 62.817 61.300 -0.108 0.000 1.382 116 I CB -0.091 37.755 38.000 -0.257 0.000 1.060 116 I HN 0.213 nan 8.210 nan 0.000 0.418 117 K N 0.327 120.749 120.400 0.037 0.000 2.167 117 K HA -0.008 4.310 4.320 -0.004 0.000 0.203 117 K C 2.183 178.808 176.600 0.042 0.000 1.052 117 K CA 1.118 57.454 56.287 0.082 0.000 0.956 117 K CB -0.171 32.396 32.500 0.111 0.000 0.735 117 K HN 0.272 nan 8.250 nan 0.000 0.451 118 A N 0.836 123.668 122.820 0.021 0.000 2.019 118 A HA -0.098 4.220 4.320 -0.004 0.000 0.219 118 A C 2.237 179.823 177.584 0.004 0.000 1.164 118 A CA 1.233 53.277 52.037 0.012 0.000 0.644 118 A CB -0.365 18.639 19.000 0.006 0.000 0.805 118 A HN 0.061 nan 8.150 nan 0.000 0.449 119 V N -0.125 119.786 119.914 -0.005 0.000 2.379 119 V HA -0.198 3.920 4.120 -0.004 0.000 0.243 119 V C 2.544 178.638 176.094 -0.001 0.000 1.035 119 V CA 1.616 63.907 62.300 -0.015 0.000 1.035 119 V CB -0.556 31.244 31.823 -0.039 0.000 0.673 119 V HN 0.499 nan 8.190 nan 0.000 0.457 120 M N -0.778 118.832 119.600 0.016 0.000 2.192 120 M HA -0.148 4.330 4.480 -0.004 0.000 0.256 120 M C 1.112 177.425 176.300 0.021 0.000 1.076 120 M CA 1.604 56.923 55.300 0.032 0.000 1.075 120 M CB -0.958 31.684 32.600 0.069 0.000 1.368 120 M HN 0.369 nan 8.290 nan 0.000 0.406 121 R N 0.000 120.510 120.500 0.017 0.000 2.786 121 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 121 R CA 0.000 56.106 56.100 0.010 0.000 0.921 121 R CB 0.000 30.303 30.300 0.006 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535