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 1osc_1_E DATA FIRST_RESID 3 DATA SEQUENCE GSGYVPGSVS AAFVTCPNEK VAKEIARAVV EKRLAACVNL IPQITSIYEW DATA SEQUENCE KGKIEEDSEV LMMIKTQSSL VPALTEFVRS VHPXXVAEVI ALPVEQGNPP DATA SEQUENCE YLHWVHQVTE SV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.875 174.900 -0.041 0.000 0.946 3 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 4 S N 0.671 116.338 115.700 -0.055 0.000 2.603 4 S HA 0.364 4.833 4.470 -0.000 0.000 0.220 4 S C 1.900 176.511 174.600 0.019 0.000 0.967 4 S CA 1.635 59.808 58.200 -0.045 0.000 0.920 4 S CB -0.661 62.502 63.200 -0.062 0.000 0.773 4 S HN 2.116 nan 8.310 nan 0.000 0.529 5 G N 0.381 109.209 108.800 0.047 0.000 5.426 5 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.297 5 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.297 5 G C 0.141 175.157 174.900 0.192 0.000 1.422 5 G CA 0.259 45.408 45.100 0.081 0.000 0.938 5 G HN 1.513 nan 8.290 nan 0.000 0.754 6 Y N -1.408 118.898 120.300 0.009 0.000 2.612 6 Y HA 0.055 4.605 4.550 -0.000 0.000 0.025 6 Y C -0.179 175.733 175.900 0.019 0.000 1.851 6 Y CA 0.038 58.151 58.100 0.021 0.000 1.352 6 Y CB -0.561 37.926 38.460 0.046 0.000 2.008 6 Y HN 1.069 nan 8.280 nan 0.000 0.265 7 V N 8.956 128.497 119.914 -0.621 0.000 2.408 7 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 7 V C -1.957 173.509 176.094 -1.046 0.000 1.047 7 V CA -1.328 60.606 62.300 -0.610 0.000 0.937 7 V CB 0.919 32.570 31.823 -0.287 0.000 0.999 7 V HN 0.528 nan 8.190 nan 0.000 0.472 8 P HA 0.229 nan 4.420 nan 0.000 0.267 8 P C 0.986 178.164 177.300 -0.204 0.000 1.205 8 P CA 1.109 63.986 63.100 -0.373 0.000 0.765 8 P CB 0.701 32.318 31.700 -0.138 0.000 0.828 9 G N 2.757 111.531 108.800 -0.043 0.000 2.179 9 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 9 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 9 G C 1.178 176.111 174.900 0.056 0.000 0.977 9 G CA 0.576 45.701 45.100 0.041 0.000 0.641 9 G HN 0.583 nan 8.290 nan 0.000 0.533 10 S N -1.264 114.452 115.700 0.026 0.000 2.489 10 S HA 0.469 4.939 4.470 -0.000 0.000 0.228 10 S C 0.943 175.664 174.600 0.203 0.000 0.995 10 S CA 0.953 59.215 58.200 0.102 0.000 0.934 10 S CB 0.479 63.721 63.200 0.069 0.000 0.771 10 S HN 0.900 nan 8.310 nan 0.000 0.522 11 V N 1.077 121.172 119.914 0.302 0.000 2.769 11 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 11 V C -0.160 176.024 176.094 0.150 0.000 1.058 11 V CA -0.580 61.836 62.300 0.193 0.000 0.952 11 V CB 1.902 33.824 31.823 0.165 0.000 1.019 11 V HN 0.359 nan 8.190 nan 0.000 0.445 12 S N 1.044 116.795 115.700 0.085 0.000 2.564 12 S HA 0.770 5.240 4.470 -0.000 0.000 0.274 12 S C -0.549 174.069 174.600 0.031 0.000 1.124 12 S CA -0.415 57.827 58.200 0.070 0.000 0.869 12 S CB 1.906 65.138 63.200 0.053 0.000 1.105 12 S HN 1.077 nan 8.310 nan 0.000 0.472 13 A N 1.493 124.324 122.820 0.018 0.000 2.260 13 A HA 0.757 5.077 4.320 -0.000 0.000 0.312 13 A C 0.075 177.597 177.584 -0.103 0.000 1.321 13 A CA -0.485 51.501 52.037 -0.086 0.000 0.928 13 A CB -0.119 18.826 19.000 -0.093 0.000 1.158 13 A HN 0.990 nan 8.150 nan 0.000 0.542 14 A N 2.464 125.193 122.820 -0.152 0.000 2.312 14 A HA 0.792 5.112 4.320 -0.000 0.000 0.326 14 A C -0.865 176.607 177.584 -0.188 0.000 1.172 14 A CA -0.341 51.658 52.037 -0.064 0.000 0.821 14 A CB 0.277 19.264 19.000 -0.021 0.000 1.166 14 A HN 0.666 nan 8.150 nan 0.000 0.493 15 F N 1.383 121.338 119.950 0.009 0.000 2.458 15 F HA 0.560 5.087 4.527 -0.000 0.000 0.336 15 F C -0.026 175.767 175.800 -0.011 0.000 1.114 15 F CA -0.437 57.566 58.000 0.005 0.000 0.987 15 F CB 2.364 41.366 39.000 0.003 0.000 1.130 15 F HN 0.262 nan 8.300 nan 0.000 0.458 16 V N 2.420 122.430 119.914 0.160 0.000 2.577 16 V HA 0.338 4.458 4.120 -0.000 0.000 0.303 16 V C -0.210 175.930 176.094 0.077 0.000 1.042 16 V CA -0.716 61.625 62.300 0.068 0.000 0.872 16 V CB 2.093 33.934 31.823 0.031 0.000 0.998 16 V HN 0.765 nan 8.190 nan 0.000 0.423 17 T N 4.231 118.805 114.554 0.033 0.000 2.856 17 T HA 0.481 4.830 4.350 -0.000 0.000 0.292 17 T C -0.499 174.259 174.700 0.095 0.000 0.980 17 T CA 0.041 62.167 62.100 0.042 0.000 1.091 17 T CB 0.247 69.113 68.868 -0.002 0.000 0.936 17 T HN 0.808 nan 8.240 nan 0.000 0.503 18 C N 6.530 125.891 119.300 0.102 0.000 2.698 18 C HA 0.430 4.890 4.460 -0.000 0.000 0.309 18 C C -1.330 173.687 174.990 0.046 0.000 1.186 18 C CA -1.274 57.820 59.018 0.126 0.000 1.474 18 C CB 2.032 29.836 27.740 0.107 0.000 2.020 18 C HN 0.646 nan 8.230 nan 0.000 0.474 19 P HA -0.122 nan 4.420 nan 0.000 0.216 19 P C -0.247 177.046 177.300 -0.011 0.000 1.153 19 P CA 1.651 64.738 63.100 -0.020 0.000 0.858 19 P CB 0.071 31.732 31.700 -0.065 0.000 0.789 20 N N -3.900 114.792 118.700 -0.014 0.000 2.823 20 N HA 0.135 4.874 4.740 -0.000 0.000 0.251 20 N C 0.082 175.592 175.510 0.000 0.000 1.392 20 N CA -0.809 52.236 53.050 -0.007 0.000 0.864 20 N CB 0.243 38.720 38.487 -0.016 0.000 1.481 20 N HN -0.320 nan 8.380 nan 0.000 0.508 21 E N -0.619 119.584 120.200 0.005 0.000 2.331 21 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 21 E C 1.017 177.622 176.600 0.008 0.000 1.008 21 E CA 1.130 57.537 56.400 0.011 0.000 0.843 21 E CB 0.175 29.881 29.700 0.011 0.000 0.761 21 E HN 0.579 nan 8.360 nan 0.000 0.507 22 K N -0.731 119.669 120.400 0.000 0.000 2.190 22 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 22 K C 1.824 178.421 176.600 -0.005 0.000 1.045 22 K CA 0.627 56.913 56.287 -0.002 0.000 0.976 22 K CB 0.093 32.588 32.500 -0.007 0.000 0.849 22 K HN -0.082 nan 8.250 nan 0.000 0.468 23 V N 2.037 121.939 119.914 -0.020 0.000 2.287 23 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 23 V C 2.484 178.579 176.094 0.001 0.000 1.053 23 V CA 2.094 64.374 62.300 -0.032 0.000 1.027 23 V CB -1.036 30.736 31.823 -0.085 0.000 0.646 23 V HN 0.529 nan 8.190 nan 0.000 0.447 24 A N -0.108 122.721 122.820 0.014 0.000 1.869 24 A HA -0.374 3.946 4.320 -0.000 0.000 0.218 24 A C 2.278 179.888 177.584 0.044 0.000 1.203 24 A CA 2.742 54.803 52.037 0.041 0.000 0.638 24 A CB -0.686 18.338 19.000 0.040 0.000 0.831 24 A HN 0.507 nan 8.150 nan 0.000 0.450 25 K N -0.475 119.944 120.400 0.032 0.000 2.074 25 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 25 K C 2.050 178.674 176.600 0.040 0.000 1.048 25 K CA 1.985 58.291 56.287 0.032 0.000 0.926 25 K CB -0.182 32.332 32.500 0.023 0.000 0.713 25 K HN 0.695 nan 8.250 nan 0.000 0.444 26 E N 0.022 120.245 120.200 0.038 0.000 2.028 26 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 26 E C 2.011 178.665 176.600 0.090 0.000 0.988 26 E CA 1.400 57.830 56.400 0.050 0.000 0.799 26 E CB -0.085 29.635 29.700 0.034 0.000 0.755 26 E HN 0.281 nan 8.360 nan 0.000 0.447 27 I N 1.197 121.830 120.570 0.105 0.000 2.163 27 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 27 I C 2.610 178.819 176.117 0.153 0.000 1.085 27 I CA 1.103 62.513 61.300 0.183 0.000 1.347 27 I CB -0.649 37.443 38.000 0.154 0.000 1.044 27 I HN 0.107 nan 8.210 nan 0.000 0.408 28 A N 1.203 124.078 122.820 0.093 0.000 1.851 28 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 28 A C 2.447 180.053 177.584 0.038 0.000 1.195 28 A CA 1.610 53.683 52.037 0.060 0.000 0.622 28 A CB -0.715 18.312 19.000 0.046 0.000 0.831 28 A HN 0.311 nan 8.150 nan 0.000 0.444 29 R N -0.652 119.870 120.500 0.037 0.000 2.113 29 R HA -0.213 4.126 4.340 -0.000 0.000 0.244 29 R C 2.449 178.749 176.300 -0.000 0.000 1.142 29 R CA 1.523 57.635 56.100 0.020 0.000 0.953 29 R CB -0.615 29.700 30.300 0.025 0.000 0.860 29 R HN 0.545 nan 8.270 nan 0.000 0.438 30 A N 0.888 123.721 122.820 0.021 0.000 1.930 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 30 A C 2.380 179.856 177.584 -0.180 0.000 1.175 30 A CA 1.682 53.696 52.037 -0.038 0.000 0.627 30 A CB -0.565 18.498 19.000 0.105 0.000 0.815 30 A HN 0.295 nan 8.150 nan 0.000 0.443 31 V N -1.126 118.720 119.914 -0.113 0.000 2.548 31 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 31 V C 2.298 178.296 176.094 -0.160 0.000 1.055 31 V CA 1.766 63.949 62.300 -0.195 0.000 1.065 31 V CB -1.373 30.410 31.823 -0.067 0.000 0.681 31 V HN 0.533 nan 8.190 nan 0.000 0.462 32 V N 1.115 120.971 119.914 -0.097 0.000 2.379 32 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 32 V C 2.551 178.582 176.094 -0.105 0.000 1.044 32 V CA 1.941 64.188 62.300 -0.089 0.000 1.036 32 V CB -1.210 30.590 31.823 -0.038 0.000 0.664 32 V HN 0.744 nan 8.190 nan 0.000 0.453 33 E N 0.947 121.090 120.200 -0.096 0.000 2.299 33 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 33 E C 1.895 178.418 176.600 -0.127 0.000 0.998 33 E CA 0.561 56.905 56.400 -0.093 0.000 0.851 33 E CB -0.430 29.233 29.700 -0.062 0.000 0.795 33 E HN 0.582 nan 8.360 nan 0.000 0.492 34 K N 0.781 121.071 120.400 -0.184 0.000 2.555 34 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 34 K C 0.098 176.587 176.600 -0.185 0.000 1.032 34 K CA 0.277 56.440 56.287 -0.208 0.000 1.004 34 K CB -0.050 32.253 32.500 -0.328 0.000 0.804 34 K HN 0.080 nan 8.250 nan 0.000 0.496 35 R N -0.687 119.709 120.500 -0.173 0.000 3.953 35 R HA -0.205 4.135 4.340 -0.000 0.000 0.340 35 R C 0.705 176.893 176.300 -0.187 0.000 1.195 35 R CA 0.653 56.645 56.100 -0.180 0.000 0.929 35 R CB -2.614 27.586 30.300 -0.166 0.000 1.402 35 R HN 0.278 nan 8.270 nan 0.000 0.540 36 L N -0.092 121.017 121.223 -0.189 0.000 2.465 36 L HA 0.083 4.423 4.340 -0.000 0.000 0.224 36 L C 1.154 177.940 176.870 -0.141 0.000 1.145 36 L CA 1.218 55.959 54.840 -0.164 0.000 0.834 36 L CB -0.018 41.936 42.059 -0.175 0.000 0.944 36 L HN 0.399 nan 8.230 nan 0.000 0.451 37 A N -1.904 120.825 122.820 -0.152 0.000 2.610 37 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 37 A C 0.148 177.621 177.584 -0.185 0.000 1.086 37 A CA 0.052 52.005 52.037 -0.140 0.000 0.677 37 A CB 0.921 19.870 19.000 -0.085 0.000 1.278 37 A HN -0.082 nan 8.150 nan 0.000 0.414 38 A N -0.718 121.972 122.820 -0.217 0.000 1.956 38 A HA 0.481 4.801 4.320 -0.000 0.000 0.212 38 A C 0.773 178.347 177.584 -0.017 0.000 1.188 38 A CA 1.193 53.033 52.037 -0.328 0.000 0.675 38 A CB -0.416 18.217 19.000 -0.612 0.000 0.845 38 A HN 1.703 nan 8.150 nan 0.000 0.455 39 C N -0.995 118.351 119.300 0.078 0.000 2.891 39 C HA 0.612 5.072 4.460 -0.000 0.000 0.342 39 C C -1.535 173.500 174.990 0.075 0.000 1.126 39 C CA -0.562 58.565 59.018 0.181 0.000 1.322 39 C CB 1.150 29.089 27.740 0.332 0.000 1.763 39 C HN 0.259 nan 8.230 nan 0.000 0.491 40 V N 6.214 126.164 119.914 0.060 0.000 2.577 40 V HA 0.520 4.640 4.120 -0.000 0.000 0.303 40 V C -0.636 175.473 176.094 0.025 0.000 1.042 40 V CA -0.569 61.745 62.300 0.024 0.000 0.872 40 V CB 1.973 33.809 31.823 0.021 0.000 0.998 40 V HN 0.837 nan 8.190 nan 0.000 0.423 41 N N 4.450 123.152 118.700 0.003 0.000 2.421 41 N HA 0.599 5.339 4.740 -0.000 0.000 0.285 41 N C -0.965 174.557 175.510 0.019 0.000 1.027 41 N CA -0.360 52.696 53.050 0.011 0.000 0.918 41 N CB 2.394 40.882 38.487 0.003 0.000 1.152 41 N HN 0.522 nan 8.380 nan 0.000 0.485 42 L N 2.809 124.048 121.223 0.028 0.000 2.282 42 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 42 L C -0.232 176.663 176.870 0.041 0.000 1.033 42 L CA -0.784 54.078 54.840 0.037 0.000 0.807 42 L CB 1.005 43.085 42.059 0.034 0.000 1.209 42 L HN 0.302 nan 8.230 nan 0.000 0.423 43 I N 6.059 126.662 120.570 0.055 0.000 2.328 43 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 43 I C -1.974 174.171 176.117 0.047 0.000 1.012 43 I CA -1.552 59.781 61.300 0.055 0.000 1.195 43 I CB 1.202 39.248 38.000 0.077 0.000 1.350 43 I HN 0.377 nan 8.210 nan 0.000 0.464 44 P HA 0.236 nan 4.420 nan 0.000 0.284 44 P C -0.723 176.594 177.300 0.028 0.000 1.287 44 P CA -0.270 62.848 63.100 0.030 0.000 0.824 44 P CB 1.030 32.744 31.700 0.023 0.000 1.180 45 Q N -1.634 118.180 119.800 0.024 0.000 2.506 45 Q HA -0.117 4.223 4.340 -0.000 0.000 0.268 45 Q C 0.139 176.153 176.000 0.024 0.000 1.002 45 Q CA 0.757 56.572 55.803 0.021 0.000 1.052 45 Q CB -2.003 26.746 28.738 0.018 0.000 1.383 45 Q HN 0.668 nan 8.270 nan 0.000 0.537 46 I N -1.823 118.764 120.570 0.029 0.000 2.577 46 I HA 0.506 4.676 4.170 -0.000 0.000 0.300 46 I C -0.155 175.981 176.117 0.031 0.000 0.990 46 I CA 0.036 61.353 61.300 0.029 0.000 1.283 46 I CB 1.759 39.779 38.000 0.033 0.000 1.411 46 I HN -0.068 nan 8.210 nan 0.000 0.515 47 T N 5.314 119.886 114.554 0.031 0.000 2.767 47 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 47 T C 0.026 174.758 174.700 0.054 0.000 0.973 47 T CA -0.342 61.780 62.100 0.038 0.000 0.996 47 T CB 0.966 69.850 68.868 0.027 0.000 0.927 47 T HN 0.691 nan 8.240 nan 0.000 0.456 48 S N 3.305 119.057 115.700 0.086 0.000 2.549 48 S HA 0.686 5.156 4.470 -0.000 0.000 0.297 48 S C -0.493 174.228 174.600 0.201 0.000 1.115 48 S CA -0.921 57.363 58.200 0.140 0.000 1.059 48 S CB 0.822 64.115 63.200 0.155 0.000 1.046 48 S HN 0.506 nan 8.310 nan 0.000 0.506 49 I N 3.293 124.002 120.570 0.232 0.000 2.512 49 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 49 I C -1.212 175.045 176.117 0.233 0.000 1.069 49 I CA -0.634 60.739 61.300 0.120 0.000 1.056 49 I CB 1.092 39.124 38.000 0.053 0.000 1.229 49 I HN 0.898 nan 8.210 nan 0.000 0.429 50 Y N 2.453 122.774 120.300 0.034 0.000 2.713 50 Y HA 0.575 5.125 4.550 -0.000 0.000 0.335 50 Y C -1.067 174.887 175.900 0.090 0.000 1.222 50 Y CA -1.336 56.797 58.100 0.055 0.000 1.061 50 Y CB 0.997 39.489 38.460 0.054 0.000 1.314 50 Y HN 0.448 nan 8.280 nan 0.000 0.453 51 E N 1.886 122.209 120.200 0.206 0.000 2.146 51 E HA 0.168 4.518 4.350 -0.000 0.000 0.282 51 E C -1.834 174.987 176.600 0.369 0.000 0.989 51 E CA -0.619 55.877 56.400 0.160 0.000 0.799 51 E CB 0.935 30.702 29.700 0.112 0.000 1.088 51 E HN 0.641 nan 8.360 nan 0.000 0.397 52 W N 6.906 128.235 121.300 0.049 0.000 2.424 52 W HA 0.143 4.803 4.660 -0.000 0.000 0.318 52 W C -0.599 175.940 176.519 0.034 0.000 1.016 52 W CA -1.023 56.383 57.345 0.101 0.000 1.268 52 W CB 0.786 30.350 29.460 0.173 0.000 1.297 52 W HN 0.518 nan 8.180 nan 0.000 0.428 53 K N 4.101 124.354 120.400 -0.244 0.000 4.075 53 K HA -0.260 4.060 4.320 -0.000 0.000 0.278 53 K C 0.546 177.103 176.600 -0.072 0.000 0.862 53 K CA 1.528 57.696 56.287 -0.198 0.000 0.762 53 K CB -1.967 30.369 32.500 -0.274 0.000 1.660 53 K HN 1.062 nan 8.250 nan 0.000 0.437 54 G N -0.229 108.549 108.800 -0.037 0.000 2.363 54 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.238 54 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.238 54 G C 0.019 174.914 174.900 -0.008 0.000 1.062 54 G CA 0.717 45.805 45.100 -0.021 0.000 0.629 54 G HN 0.496 nan 8.290 nan 0.000 0.514 55 K N 0.379 120.779 120.400 -0.001 0.000 2.156 55 K HA 0.684 5.004 4.320 -0.000 0.000 0.250 55 K C 0.371 176.961 176.600 -0.017 0.000 0.955 55 K CA -0.925 55.359 56.287 -0.004 0.000 0.855 55 K CB 1.550 34.047 32.500 -0.004 0.000 1.101 55 K HN 0.296 nan 8.250 nan 0.000 0.434 56 I N 2.538 123.082 120.570 -0.045 0.000 2.496 56 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 56 I C 0.727 176.747 176.117 -0.161 0.000 1.080 56 I CA 0.096 61.340 61.300 -0.095 0.000 1.404 56 I CB 0.612 38.575 38.000 -0.061 0.000 1.403 56 I HN 0.173 nan 8.210 nan 0.000 0.539 57 E N 6.183 126.170 120.200 -0.355 0.000 2.202 57 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 57 E C -0.818 175.545 176.600 -0.396 0.000 0.951 57 E CA -0.502 55.628 56.400 -0.450 0.000 0.813 57 E CB 2.175 31.367 29.700 -0.847 0.000 1.151 57 E HN 0.513 nan 8.360 nan 0.000 0.398 58 E N 2.698 122.783 120.200 -0.193 0.000 2.460 58 E HA 0.229 4.578 4.350 -0.000 0.000 0.249 58 E C -1.436 175.153 176.600 -0.018 0.000 0.962 58 E CA -0.545 55.808 56.400 -0.079 0.000 0.787 58 E CB 0.583 30.251 29.700 -0.053 0.000 1.341 58 E HN 0.176 nan 8.360 nan 0.000 0.407 59 D N 1.876 122.304 120.400 0.046 0.000 2.342 59 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 59 D C -0.790 175.544 176.300 0.056 0.000 1.019 59 D CA -0.578 53.461 54.000 0.064 0.000 0.864 59 D CB 2.157 43.030 40.800 0.122 0.000 1.315 59 D HN 0.131 nan 8.370 nan 0.000 0.468 60 S N 0.977 116.698 115.700 0.035 0.000 2.475 60 S HA 0.391 4.861 4.470 -0.000 0.000 0.281 60 S C -0.126 174.490 174.600 0.028 0.000 1.198 60 S CA -0.471 57.746 58.200 0.028 0.000 1.063 60 S CB 0.879 64.090 63.200 0.018 0.000 0.972 60 S HN 0.276 nan 8.310 nan 0.000 0.486 61 E N 1.173 121.391 120.200 0.030 0.000 2.456 61 E HA 0.523 4.873 4.350 -0.000 0.000 0.276 61 E C -1.450 175.169 176.600 0.032 0.000 0.981 61 E CA -0.840 55.578 56.400 0.030 0.000 0.814 61 E CB 1.763 31.484 29.700 0.034 0.000 1.382 61 E HN 0.303 nan 8.360 nan 0.000 0.459 62 V N 1.907 121.843 119.914 0.037 0.000 2.459 62 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 62 V C -0.756 175.375 176.094 0.062 0.000 1.029 62 V CA -0.694 61.633 62.300 0.045 0.000 0.874 62 V CB 1.463 33.310 31.823 0.040 0.000 0.985 62 V HN 0.421 nan 8.190 nan 0.000 0.438 63 L N 6.185 127.453 121.223 0.074 0.000 2.272 63 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 63 L C -0.271 176.669 176.870 0.116 0.000 1.032 63 L CA 0.146 55.053 54.840 0.111 0.000 0.810 63 L CB 1.194 43.331 42.059 0.130 0.000 1.205 63 L HN 0.651 nan 8.230 nan 0.000 0.422 64 M N 6.287 125.953 119.600 0.109 0.000 2.129 64 M HA 0.393 4.873 4.480 -0.000 0.000 0.348 64 M C -0.505 175.791 176.300 -0.007 0.000 1.116 64 M CA -0.010 55.323 55.300 0.054 0.000 1.022 64 M CB 1.455 34.084 32.600 0.047 0.000 1.599 64 M HN 0.626 nan 8.290 nan 0.000 0.449 65 M N 5.498 125.037 119.600 -0.102 0.000 2.061 65 M HA 0.502 4.982 4.480 -0.000 0.000 0.346 65 M C -1.537 174.620 176.300 -0.238 0.000 1.112 65 M CA -0.347 54.720 55.300 -0.388 0.000 1.021 65 M CB 0.498 32.825 32.600 -0.454 0.000 1.530 65 M HN 0.631 nan 8.290 nan 0.000 0.437 66 I N 4.801 125.228 120.570 -0.238 0.000 2.354 66 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 66 I C -0.530 175.527 176.117 -0.099 0.000 0.989 66 I CA -0.752 60.479 61.300 -0.115 0.000 1.188 66 I CB 1.675 39.630 38.000 -0.076 0.000 1.342 66 I HN 0.552 nan 8.210 nan 0.000 0.457 67 K N 3.796 124.176 120.400 -0.034 0.000 2.240 67 K HA 0.643 4.963 4.320 -0.000 0.000 0.271 67 K C -0.430 176.145 176.600 -0.041 0.000 1.018 67 K CA -0.185 56.101 56.287 -0.001 0.000 0.874 67 K CB 1.681 34.246 32.500 0.107 0.000 1.098 67 K HN 0.598 nan 8.250 nan 0.000 0.458 68 T N 1.169 115.692 114.554 -0.050 0.000 2.711 68 T HA 0.236 4.586 4.350 -0.000 0.000 0.302 68 T C -1.415 173.252 174.700 -0.055 0.000 1.373 68 T CA -0.763 61.285 62.100 -0.087 0.000 1.000 68 T CB 0.857 69.672 68.868 -0.087 0.000 1.483 68 T HN 0.534 nan 8.240 nan 0.000 0.499 69 Q N 1.177 120.929 119.800 -0.080 0.000 2.332 69 Q HA 0.283 4.623 4.340 -0.000 0.000 0.263 69 Q C 1.157 177.151 176.000 -0.010 0.000 0.979 69 Q CA -0.235 55.548 55.803 -0.034 0.000 0.885 69 Q CB 0.965 29.644 28.738 -0.098 0.000 1.218 69 Q HN 0.659 nan 8.270 nan 0.000 0.405 70 S N 1.129 116.847 115.700 0.031 0.000 2.387 70 S HA -0.214 4.256 4.470 -0.000 0.000 0.230 70 S C 1.894 176.499 174.600 0.009 0.000 1.035 70 S CA 1.699 59.916 58.200 0.028 0.000 1.014 70 S CB -0.216 63.012 63.200 0.046 0.000 0.836 70 S HN 0.834 nan 8.310 nan 0.000 0.466 71 S N 1.247 116.948 115.700 0.002 0.000 2.469 71 S HA 0.078 4.548 4.470 -0.000 0.000 0.238 71 S C 1.421 176.005 174.600 -0.026 0.000 0.998 71 S CA 0.635 58.829 58.200 -0.010 0.000 0.957 71 S CB -0.458 62.735 63.200 -0.012 0.000 0.764 71 S HN 0.466 nan 8.310 nan 0.000 0.514 72 L N 0.720 121.920 121.223 -0.039 0.000 2.607 72 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 72 L C 2.027 178.880 176.870 -0.028 0.000 1.123 72 L CA -0.059 54.752 54.840 -0.049 0.000 0.890 72 L CB -0.037 41.973 42.059 -0.081 0.000 1.103 72 L HN 0.184 nan 8.230 nan 0.000 0.468 73 V N 0.973 120.878 119.914 -0.014 0.000 2.332 73 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 73 V C -0.132 175.966 176.094 0.005 0.000 1.055 73 V CA 1.989 64.288 62.300 -0.002 0.000 1.038 73 V CB -1.206 30.622 31.823 0.008 0.000 0.651 73 V HN 0.344 nan 8.190 nan 0.000 0.450 74 P HA -0.192 nan 4.420 nan 0.000 0.216 74 P C 1.681 178.990 177.300 0.015 0.000 1.153 74 P CA 2.126 65.231 63.100 0.008 0.000 0.858 74 P CB -0.113 31.590 31.700 0.004 0.000 0.789 75 A N -0.586 122.240 122.820 0.009 0.000 1.897 75 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 75 A C 2.137 179.752 177.584 0.053 0.000 1.181 75 A CA 0.917 52.967 52.037 0.021 0.000 0.620 75 A CB -1.632 17.362 19.000 -0.010 0.000 0.821 75 A HN 0.094 nan 8.150 nan 0.000 0.443 76 L N 0.248 121.489 121.223 0.029 0.000 1.978 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.218 76 L C 2.412 179.343 176.870 0.101 0.000 1.075 76 L CA 2.920 57.797 54.840 0.060 0.000 0.767 76 L CB -1.450 40.620 42.059 0.018 0.000 0.890 76 L HN 0.420 nan 8.230 nan 0.000 0.434 77 T N -0.464 114.123 114.554 0.054 0.000 2.720 77 T HA -0.234 4.115 4.350 -0.000 0.000 0.268 77 T C 1.654 176.378 174.700 0.040 0.000 1.037 77 T CA 1.746 63.867 62.100 0.034 0.000 1.144 77 T CB -0.129 68.748 68.868 0.014 0.000 0.864 77 T HN 0.454 nan 8.240 nan 0.000 0.444 78 E N 0.548 120.783 120.200 0.060 0.000 2.106 78 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 78 E C 1.808 178.461 176.600 0.089 0.000 0.984 78 E CA 0.940 57.373 56.400 0.056 0.000 0.806 78 E CB -0.497 29.236 29.700 0.056 0.000 0.750 78 E HN 0.517 nan 8.360 nan 0.000 0.458 79 F N 0.405 120.350 119.950 -0.009 0.000 2.084 79 F HA -0.127 4.400 4.527 -0.000 0.000 0.296 79 F C 2.042 177.848 175.800 0.010 0.000 1.111 79 F CA 1.487 59.486 58.000 -0.002 0.000 1.224 79 F CB -0.581 38.414 39.000 -0.008 0.000 0.991 79 F HN -0.063 nan 8.300 nan 0.000 0.471 80 V N 0.884 120.824 119.914 0.044 0.000 2.370 80 V HA -0.390 3.730 4.120 -0.000 0.000 0.252 80 V C 2.551 178.569 176.094 -0.126 0.000 1.068 80 V CA 2.412 64.670 62.300 -0.071 0.000 1.061 80 V CB -0.829 31.009 31.823 0.023 0.000 0.656 80 V HN 0.296 nan 8.190 nan 0.000 0.455 81 R N -0.056 120.388 120.500 -0.094 0.000 2.073 81 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 81 R C 2.611 178.849 176.300 -0.104 0.000 1.134 81 R CA 1.837 57.891 56.100 -0.078 0.000 0.952 81 R CB -0.629 29.643 30.300 -0.046 0.000 0.850 81 R HN 0.457 nan 8.270 nan 0.000 0.433 82 S N -0.830 114.765 115.700 -0.175 0.000 2.400 82 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 82 S C 1.505 175.975 174.600 -0.215 0.000 1.025 82 S CA 1.462 59.553 58.200 -0.182 0.000 0.993 82 S CB 0.036 63.109 63.200 -0.212 0.000 0.808 82 S HN 0.428 nan 8.310 nan 0.000 0.478 83 V N -2.528 117.191 119.914 -0.325 0.000 3.432 83 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 83 V C 1.235 177.228 176.094 -0.169 0.000 1.464 83 V CA 0.161 62.291 62.300 -0.283 0.000 1.046 83 V CB -0.363 31.188 31.823 -0.453 0.000 0.887 83 V HN 0.322 nan 8.190 nan 0.000 0.441 84 H N 1.625 120.575 119.070 -0.201 0.000 2.436 84 H HA 0.308 4.864 4.556 -0.000 0.000 0.294 84 H C -0.720 174.548 175.328 -0.100 0.000 1.048 84 H CA 1.022 56.992 56.048 -0.131 0.000 1.353 84 H CB -0.989 28.705 29.762 -0.113 0.000 1.414 84 H HN 0.448 nan 8.280 nan 0.000 0.536 89 A N 3.102 125.829 122.820 -0.155 0.000 2.388 89 A HA 0.599 4.918 4.320 -0.000 0.000 0.257 89 A C 0.423 177.855 177.584 -0.253 0.000 1.095 89 A CA 0.209 52.033 52.037 -0.355 0.000 0.791 89 A CB 0.524 19.089 19.000 -0.725 0.000 1.029 89 A HN 1.091 nan 8.150 nan 0.000 0.489 90 E N 2.124 122.179 120.200 -0.241 0.000 2.037 90 E HA 0.276 4.626 4.350 -0.000 0.000 0.253 90 E C -0.960 175.576 176.600 -0.106 0.000 1.265 90 E CA 0.034 56.347 56.400 -0.144 0.000 0.972 90 E CB -0.325 29.305 29.700 -0.118 0.000 1.054 90 E HN 0.308 nan 8.360 nan 0.000 0.432 91 V N 6.954 126.825 119.914 -0.073 0.000 2.448 91 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 91 V C 0.155 176.259 176.094 0.017 0.000 1.025 91 V CA -0.795 61.492 62.300 -0.021 0.000 0.859 91 V CB 0.740 32.546 31.823 -0.028 0.000 0.988 91 V HN 0.617 nan 8.190 nan 0.000 0.431 92 I N 1.466 122.076 120.570 0.068 0.000 2.769 92 I HA 1.044 5.214 4.170 -0.000 0.000 0.298 92 I C -0.528 175.668 176.117 0.131 0.000 1.128 92 I CA -1.045 60.305 61.300 0.084 0.000 1.031 92 I CB 2.511 40.559 38.000 0.080 0.000 1.235 92 I HN 0.620 nan 8.210 nan 0.000 0.423 93 A N 6.305 129.189 122.820 0.107 0.000 2.375 93 A HA 0.839 5.159 4.320 -0.000 0.000 0.295 93 A C -1.206 176.441 177.584 0.105 0.000 1.066 93 A CA -0.515 51.581 52.037 0.097 0.000 0.722 93 A CB 1.297 20.330 19.000 0.055 0.000 1.206 93 A HN 0.727 nan 8.150 nan 0.000 0.435 94 L N 3.532 124.835 121.223 0.133 0.000 2.346 94 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 94 L C -2.363 174.572 176.870 0.109 0.000 1.006 94 L CA -2.215 52.702 54.840 0.127 0.000 0.817 94 L CB 2.654 44.823 42.059 0.183 0.000 1.272 94 L HN 0.473 nan 8.230 nan 0.000 0.421 95 P HA 0.155 nan 4.420 nan 0.000 0.286 95 P C -0.601 176.772 177.300 0.121 0.000 1.269 95 P CA -0.344 62.815 63.100 0.098 0.000 0.787 95 P CB 1.556 33.302 31.700 0.077 0.000 0.920 96 V N 4.833 124.841 119.914 0.156 0.000 2.427 96 V HA 0.033 4.153 4.120 -0.000 0.000 0.268 96 V C 1.595 177.851 176.094 0.269 0.000 1.046 96 V CA 0.369 62.783 62.300 0.190 0.000 0.970 96 V CB 0.391 32.319 31.823 0.175 0.000 1.001 96 V HN 0.557 nan 8.190 nan 0.000 0.476 97 E N 3.255 123.579 120.200 0.206 0.000 2.276 97 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 97 E C 0.351 177.118 176.600 0.279 0.000 0.983 97 E CA 0.513 57.028 56.400 0.191 0.000 0.861 97 E CB 0.641 30.405 29.700 0.106 0.000 0.817 97 E HN 0.756 nan 8.360 nan 0.000 0.485 98 Q N -1.475 118.481 119.800 0.260 0.000 2.565 98 Q HA 0.621 4.961 4.340 -0.000 0.000 0.294 98 Q C -0.311 175.760 176.000 0.119 0.000 1.005 98 Q CA -0.604 55.337 55.803 0.230 0.000 0.771 98 Q CB 2.806 31.622 28.738 0.130 0.000 1.486 98 Q HN 0.127 nan 8.270 nan 0.000 0.422 99 G N 0.508 109.345 108.800 0.061 0.000 2.399 99 G HA2 0.015 3.975 3.960 -0.000 0.000 0.256 99 G HA3 0.015 3.975 3.960 -0.000 0.000 0.256 99 G C -1.725 173.183 174.900 0.014 0.000 1.236 99 G CA -0.958 44.150 45.100 0.013 0.000 0.914 99 G HN 0.578 nan 8.290 nan 0.000 0.482 100 N N 1.546 120.263 118.700 0.029 0.000 2.399 100 N HA 0.304 5.044 4.740 -0.000 0.000 0.259 100 N C -1.320 174.240 175.510 0.082 0.000 1.160 100 N CA -1.480 51.605 53.050 0.057 0.000 0.946 100 N CB 1.556 40.070 38.487 0.045 0.000 1.156 100 N HN 0.008 nan 8.380 nan 0.000 0.489 101 P HA -0.197 nan 4.420 nan 0.000 0.214 101 P C -1.519 175.840 177.300 0.099 0.000 1.169 101 P CA 1.706 64.845 63.100 0.066 0.000 0.908 101 P CB -0.610 31.127 31.700 0.062 0.000 0.791 102 P HA -0.201 nan 4.420 nan 0.000 0.217 102 P C 1.572 178.981 177.300 0.181 0.000 1.150 102 P CA 1.382 64.569 63.100 0.145 0.000 0.832 102 P CB -0.514 31.243 31.700 0.095 0.000 0.787 103 Y N 1.088 121.424 120.300 0.061 0.000 2.097 103 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 103 Y C 2.224 178.229 175.900 0.175 0.000 1.152 103 Y CA 1.524 59.672 58.100 0.079 0.000 1.136 103 Y CB -1.091 37.364 38.460 -0.008 0.000 0.975 103 Y HN -0.259 nan 8.280 nan 0.000 0.498 104 L N -0.029 121.162 121.223 -0.054 0.000 2.046 104 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 104 L C 2.457 179.309 176.870 -0.031 0.000 1.077 104 L CA 2.261 57.005 54.840 -0.161 0.000 0.747 104 L CB -1.822 40.031 42.059 -0.343 0.000 0.896 104 L HN 0.427 nan 8.230 nan 0.000 0.432 105 H N -1.920 117.144 119.070 -0.010 0.000 2.319 105 H HA -0.292 4.264 4.556 -0.000 0.000 0.299 105 H C 2.090 177.465 175.328 0.079 0.000 1.092 105 H CA 2.318 58.389 56.048 0.039 0.000 1.302 105 H CB -0.406 29.382 29.762 0.043 0.000 1.373 105 H HN 0.397 nan 8.280 nan 0.000 0.497 106 W N 0.515 121.690 121.300 -0.208 0.000 2.335 106 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 106 W C 2.211 178.564 176.519 -0.277 0.000 1.213 106 W CA 2.254 59.446 57.345 -0.255 0.000 1.274 106 W CB -0.746 28.587 29.460 -0.211 0.000 1.148 106 W HN 0.049 nan 8.180 nan 0.000 0.498 107 V N 0.395 120.126 119.914 -0.305 0.000 2.282 107 V HA -0.409 3.711 4.120 -0.000 0.000 0.249 107 V C 2.274 178.114 176.094 -0.424 0.000 1.057 107 V CA 2.575 64.558 62.300 -0.529 0.000 1.032 107 V CB -1.440 30.200 31.823 -0.306 0.000 0.645 107 V HN 0.447 nan 8.190 nan 0.000 0.447 108 H N 0.246 119.119 119.070 -0.330 0.000 2.357 108 H HA -0.166 4.390 4.556 -0.000 0.000 0.301 108 H C 2.480 177.611 175.328 -0.329 0.000 1.082 108 H CA 1.905 57.801 56.048 -0.253 0.000 1.342 108 H CB 0.065 29.748 29.762 -0.131 0.000 1.389 108 H HN 0.632 nan 8.280 nan 0.000 0.511 109 Q N 0.385 120.027 119.800 -0.263 0.000 2.084 109 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 109 Q C 2.194 177.995 176.000 -0.332 0.000 0.978 109 Q CA 1.857 57.499 55.803 -0.268 0.000 0.844 109 Q CB -0.502 28.063 28.738 -0.288 0.000 0.898 109 Q HN 0.525 nan 8.270 nan 0.000 0.426 110 V N -0.478 119.117 119.914 -0.532 0.000 3.510 110 V HA 0.051 4.171 4.120 -0.000 0.000 0.270 110 V C 1.353 177.198 176.094 -0.415 0.000 1.201 110 V CA 1.161 63.157 62.300 -0.508 0.000 1.166 110 V CB -0.678 30.675 31.823 -0.784 0.000 0.825 110 V HN 0.509 nan 8.190 nan 0.000 0.484 111 T N -4.353 109.962 114.554 -0.399 0.000 3.043 111 T HA 0.273 4.623 4.350 -0.000 0.000 0.272 111 T C 0.434 174.947 174.700 -0.311 0.000 0.990 111 T CA -0.302 61.598 62.100 -0.333 0.000 0.897 111 T CB 0.198 68.861 68.868 -0.341 0.000 1.111 111 T HN 0.325 nan 8.240 nan 0.000 0.529 112 E N 2.472 122.487 120.200 -0.309 0.000 2.481 112 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 112 E C 0.173 176.672 176.600 -0.168 0.000 0.992 112 E CA -0.250 55.999 56.400 -0.252 0.000 0.938 112 E CB 0.634 30.242 29.700 -0.152 0.000 0.933 112 E HN 0.281 nan 8.360 nan 0.000 0.453 113 S N 1.841 117.458 115.700 -0.139 0.000 2.767 113 S HA 0.123 4.593 4.470 -0.000 0.000 0.253 113 S C 0.486 175.044 174.600 -0.069 0.000 1.082 113 S CA -0.392 57.747 58.200 -0.102 0.000 1.148 113 S CB 0.036 63.181 63.200 -0.091 0.000 0.808 113 S HN 0.264 nan 8.310 nan 0.000 0.466 114 V N 0.000 119.872 119.914 -0.070 0.000 2.409 114 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 114 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 114 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556