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 1f9m_1_A DATA FIRST_RESID 10 DATA SEQUENCE MEAIVGKVTE VNKDTFWPIV KAAGDKPVVL DMFTQWCGPC KAMAPKYEKL DATA SEQUENCE AEEYLDVIFL KLDCNQENKT LAKELGIRVV PTFKILKENS VVGEVTGAKY DATA SEQUENCE DKLLEAIQAA RS 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.305 176.300 0.008 0.000 1.140 10 M CA 0.000 55.304 55.300 0.007 0.000 0.988 10 M CB 0.000 32.604 32.600 0.007 0.000 1.302 11 E N 0.883 121.089 120.200 0.010 0.000 2.221 11 E HA 0.743 5.094 4.350 0.001 0.000 0.268 11 E C -0.858 175.749 176.600 0.013 0.000 0.933 11 E CA -0.622 55.784 56.400 0.011 0.000 0.809 11 E CB 2.474 32.182 29.700 0.012 0.000 1.190 11 E HN 0.700 nan 8.360 nan 0.000 0.406 12 A N 2.842 125.670 122.820 0.013 0.000 2.363 12 A HA 0.201 4.521 4.320 0.001 0.000 0.270 12 A C 0.606 178.203 177.584 0.022 0.000 1.121 12 A CA -0.110 51.936 52.037 0.016 0.000 0.800 12 A CB 0.225 19.235 19.000 0.015 0.000 1.052 12 A HN 0.820 nan 8.150 nan 0.000 0.493 13 I N 2.821 123.407 120.570 0.027 0.000 3.427 13 I HA 0.026 4.197 4.170 0.001 0.000 0.288 13 I C 0.772 176.921 176.117 0.052 0.000 1.249 13 I CA 0.391 61.713 61.300 0.037 0.000 1.421 13 I CB 0.140 38.160 38.000 0.033 0.000 1.086 13 I HN 0.598 nan 8.210 nan 0.000 0.448 14 V N -0.449 119.496 119.914 0.052 0.000 3.264 14 V HA 0.588 4.709 4.120 0.001 0.000 0.304 14 V C 1.258 177.385 176.094 0.054 0.000 1.086 14 V CA 0.178 62.522 62.300 0.073 0.000 1.090 14 V CB 0.490 32.356 31.823 0.071 0.000 1.112 14 V HN 0.525 nan 8.190 nan 0.000 0.472 15 G N 0.389 109.224 108.800 0.059 0.000 2.176 15 G HA2 -0.195 3.765 3.960 0.001 0.000 0.253 15 G HA3 -0.195 3.765 3.960 0.001 0.000 0.253 15 G C 0.113 175.002 174.900 -0.017 0.000 0.979 15 G CA 0.516 45.623 45.100 0.011 0.000 0.641 15 G HN 1.421 nan 8.290 nan 0.000 0.530 16 K N -0.977 119.425 120.400 0.003 0.000 2.499 16 K HA 0.740 5.060 4.320 0.001 0.000 0.277 16 K C -1.184 175.428 176.600 0.019 0.000 1.025 16 K CA -0.763 55.517 56.287 -0.012 0.000 0.900 16 K CB 1.719 34.224 32.500 0.009 0.000 1.494 16 K HN 0.380 nan 8.250 nan 0.000 0.442 17 V N 1.396 121.327 119.914 0.027 0.000 2.370 17 V HA 0.330 4.451 4.120 0.001 0.000 0.279 17 V C -0.498 175.669 176.094 0.122 0.000 1.029 17 V CA -0.455 61.910 62.300 0.108 0.000 0.870 17 V CB 1.358 33.266 31.823 0.143 0.000 0.984 17 V HN 0.808 nan 8.190 nan 0.000 0.451 18 T N 4.609 119.253 114.554 0.150 0.000 2.771 18 T HA 0.329 4.679 4.350 0.001 0.000 0.281 18 T C -0.167 174.618 174.700 0.142 0.000 0.982 18 T CA -0.332 61.840 62.100 0.120 0.000 0.978 18 T CB 1.299 70.226 68.868 0.098 0.000 0.930 18 T HN 0.824 nan 8.240 nan 0.000 0.447 19 E N 2.762 123.034 120.200 0.121 0.000 2.313 19 E HA 0.450 4.801 4.350 0.001 0.000 0.276 19 E C -0.145 176.517 176.600 0.103 0.000 1.031 19 E CA -0.698 55.781 56.400 0.132 0.000 0.857 19 E CB 0.621 30.395 29.700 0.123 0.000 1.040 19 E HN 0.485 nan 8.360 nan 0.000 0.408 20 V N 1.537 121.511 119.914 0.099 0.000 3.181 20 V HA 0.698 4.819 4.120 0.001 0.000 0.314 20 V C -0.695 175.417 176.094 0.030 0.000 1.173 20 V CA -0.797 61.553 62.300 0.084 0.000 1.052 20 V CB 1.776 33.690 31.823 0.152 0.000 1.123 20 V HN 0.952 nan 8.190 nan 0.000 0.454 21 N N -1.165 117.554 118.700 0.032 0.000 3.204 21 N HA 0.379 5.120 4.740 0.001 0.000 0.285 21 N C 0.273 175.792 175.510 0.015 0.000 1.536 21 N CA -0.489 52.555 53.050 -0.010 0.000 0.832 21 N CB 0.943 39.428 38.487 -0.004 0.000 1.645 21 N HN 0.722 nan 8.380 nan 0.000 0.586 22 K N -1.352 119.049 120.400 0.002 0.000 2.218 22 K HA -0.105 4.216 4.320 0.001 0.000 0.205 22 K C 0.047 176.715 176.600 0.113 0.000 1.046 22 K CA 1.798 58.113 56.287 0.045 0.000 0.933 22 K CB -0.253 32.267 32.500 0.032 0.000 0.728 22 K HN 0.444 nan 8.250 nan 0.000 0.454 23 D N 0.384 120.838 120.400 0.090 0.000 2.327 23 D HA -0.041 4.599 4.640 0.001 0.000 0.205 23 D C 1.501 177.867 176.300 0.111 0.000 0.989 23 D CA 1.616 55.677 54.000 0.103 0.000 0.873 23 D CB 0.431 41.271 40.800 0.067 0.000 0.955 23 D HN 0.555 nan 8.370 nan 0.000 0.515 24 T N -2.309 112.306 114.554 0.100 0.000 3.023 24 T HA 0.042 4.393 4.350 0.001 0.000 0.253 24 T C 1.628 176.376 174.700 0.081 0.000 1.038 24 T CA -0.412 61.738 62.100 0.083 0.000 0.962 24 T CB -0.260 68.645 68.868 0.062 0.000 1.018 24 T HN -0.056 nan 8.240 nan 0.000 0.521 25 F N 1.233 121.134 119.950 -0.082 0.000 2.060 25 F HA 0.139 4.667 4.527 0.001 0.000 0.295 25 F C 1.780 177.446 175.800 -0.222 0.000 1.120 25 F CA 0.758 58.631 58.000 -0.213 0.000 1.205 25 F CB -0.545 38.227 39.000 -0.380 0.000 0.986 25 F HN 0.143 nan 8.300 nan 0.000 0.470 26 W N 0.853 122.061 121.300 -0.155 0.000 2.338 26 W HA -0.125 4.536 4.660 0.000 0.000 0.304 26 W C -0.378 176.017 176.519 -0.208 0.000 1.212 26 W CA 1.198 58.384 57.345 -0.265 0.000 1.264 26 W CB -2.064 27.372 29.460 -0.039 0.000 1.142 26 W HN 0.094 nan 8.180 nan 0.000 0.512 27 P HA -0.210 nan 4.420 nan 0.000 0.215 27 P C 1.410 178.696 177.300 -0.023 0.000 1.153 27 P CA 1.776 64.903 63.100 0.044 0.000 0.853 27 P CB -0.204 31.525 31.700 0.048 0.000 0.788 28 I N -1.345 119.174 120.570 -0.085 0.000 2.252 28 I HA -0.192 3.979 4.170 0.001 0.000 0.245 28 I C 2.145 178.173 176.117 -0.149 0.000 1.102 28 I CA 1.221 62.458 61.300 -0.104 0.000 1.385 28 I CB -0.554 37.386 38.000 -0.101 0.000 1.064 28 I HN -0.174 nan 8.210 nan 0.000 0.414 29 V N 0.942 120.689 119.914 -0.279 0.000 2.295 29 V HA -0.299 3.821 4.120 0.001 0.000 0.246 29 V C 2.334 178.382 176.094 -0.076 0.000 1.049 29 V CA 1.838 63.987 62.300 -0.252 0.000 1.024 29 V CB -0.707 30.854 31.823 -0.437 0.000 0.648 29 V HN 0.388 nan 8.190 nan 0.000 0.447 30 K N 0.305 120.696 120.400 -0.016 0.000 2.281 30 K HA -0.081 4.240 4.320 0.001 0.000 0.203 30 K C 1.804 178.401 176.600 -0.005 0.000 1.046 30 K CA 1.397 57.692 56.287 0.014 0.000 0.938 30 K CB -0.252 32.268 32.500 0.034 0.000 0.737 30 K HN 0.502 nan 8.250 nan 0.000 0.458 31 A N 0.334 123.143 122.820 -0.019 0.000 2.345 31 A HA 0.310 4.631 4.320 0.001 0.000 0.225 31 A C 1.884 179.457 177.584 -0.018 0.000 1.243 31 A CA 0.478 52.506 52.037 -0.014 0.000 0.875 31 A CB -0.003 18.991 19.000 -0.011 0.000 0.929 31 A HN 0.227 nan 8.150 nan 0.000 0.502 32 A N -0.705 122.098 122.820 -0.029 0.000 2.015 32 A HA 0.387 4.708 4.320 0.001 0.000 0.219 32 A C 1.911 179.484 177.584 -0.018 0.000 1.163 32 A CA 1.717 53.736 52.037 -0.030 0.000 0.646 32 A CB -0.811 18.161 19.000 -0.047 0.000 0.806 32 A HN 1.942 nan 8.150 nan 0.000 0.448 33 G N 0.278 109.071 108.800 -0.012 0.000 2.509 33 G HA2 -0.307 3.653 3.960 0.001 0.000 0.256 33 G HA3 -0.307 3.653 3.960 0.001 0.000 0.256 33 G C 0.029 174.925 174.900 -0.007 0.000 1.152 33 G CA 0.638 45.734 45.100 -0.007 0.000 0.951 33 G HN 0.968 nan 8.290 nan 0.000 0.559 34 D N 0.862 121.258 120.400 -0.006 0.000 2.525 34 D HA 0.320 4.960 4.640 0.001 0.000 0.229 34 D C 0.527 176.822 176.300 -0.009 0.000 1.202 34 D CA 0.008 54.004 54.000 -0.005 0.000 0.828 34 D CB 0.190 40.989 40.800 -0.002 0.000 1.008 34 D HN 0.557 nan 8.370 nan 0.000 0.493 35 K N 1.423 121.814 120.400 -0.014 0.000 2.201 35 K HA 0.335 4.656 4.320 0.001 0.000 0.278 35 K C -2.565 174.010 176.600 -0.041 0.000 1.027 35 K CA -1.815 54.459 56.287 -0.021 0.000 0.909 35 K CB 1.213 33.702 32.500 -0.019 0.000 1.062 35 K HN 0.035 nan 8.250 nan 0.000 0.465 36 P HA 0.075 nan 4.420 nan 0.000 0.275 36 P C -0.836 176.386 177.300 -0.129 0.000 1.227 36 P CA -0.409 62.643 63.100 -0.081 0.000 0.781 36 P CB 0.728 32.373 31.700 -0.093 0.000 0.906 37 V N 3.845 123.692 119.914 -0.112 0.000 2.459 37 V HA 0.311 4.432 4.120 0.001 0.000 0.295 37 V C 0.111 176.137 176.094 -0.114 0.000 1.029 37 V CA -0.612 61.614 62.300 -0.123 0.000 0.874 37 V CB 2.020 33.793 31.823 -0.083 0.000 0.985 37 V HN 0.232 nan 8.190 nan 0.000 0.438 38 V N 5.969 125.778 119.914 -0.176 0.000 2.513 38 V HA 0.557 4.678 4.120 0.001 0.000 0.299 38 V C -0.515 175.687 176.094 0.179 0.000 1.035 38 V CA -0.639 61.631 62.300 -0.050 0.000 0.889 38 V CB 1.738 33.411 31.823 -0.250 0.000 0.988 38 V HN 0.673 nan 8.190 nan 0.000 0.440 39 L N 3.840 125.199 121.223 0.226 0.000 2.376 39 L HA 0.669 5.009 4.340 0.001 0.000 0.275 39 L C -0.811 176.121 176.870 0.104 0.000 0.987 39 L CA -0.092 54.863 54.840 0.191 0.000 0.828 39 L CB 1.796 43.904 42.059 0.080 0.000 1.249 39 L HN 0.694 nan 8.230 nan 0.000 0.409 40 D N 6.080 126.494 120.400 0.024 0.000 2.396 40 D HA 0.317 4.957 4.640 0.001 0.000 0.225 40 D C -0.827 175.339 176.300 -0.223 0.000 1.121 40 D CA -0.079 53.699 54.000 -0.370 0.000 0.853 40 D CB 0.700 41.119 40.800 -0.635 0.000 1.043 40 D HN 0.536 nan 8.370 nan 0.000 0.500 41 M N 4.882 124.275 119.600 -0.345 0.000 2.084 41 M HA 0.324 4.805 4.480 0.001 0.000 0.351 41 M C -0.573 175.610 176.300 -0.194 0.000 1.240 41 M CA -0.805 54.340 55.300 -0.258 0.000 1.083 41 M CB 0.542 32.974 32.600 -0.281 0.000 1.593 41 M HN 0.317 nan 8.290 nan 0.000 0.463 42 F N 0.367 120.151 119.950 -0.278 0.000 2.764 42 F HA 0.988 5.515 4.527 0.001 0.000 0.347 42 F C -0.397 175.294 175.800 -0.182 0.000 1.151 42 F CA -0.918 56.943 58.000 -0.233 0.000 1.021 42 F CB 1.132 39.995 39.000 -0.227 0.000 1.438 42 F HN 0.500 nan 8.300 nan 0.000 0.516 43 T N -1.788 112.719 114.554 -0.078 0.000 2.865 43 T HA 0.452 4.802 4.350 0.001 0.000 0.294 43 T C -1.011 173.673 174.700 -0.028 0.000 1.119 43 T CA -0.986 60.994 62.100 -0.199 0.000 1.007 43 T CB 1.754 70.555 68.868 -0.112 0.000 1.225 43 T HN 0.727 nan 8.240 nan 0.000 0.515 44 Q N -0.223 119.424 119.800 -0.256 0.000 2.443 44 Q HA 0.162 4.503 4.340 0.001 0.000 0.232 44 Q C 0.036 175.758 176.000 -0.465 0.000 1.026 44 Q CA 0.268 55.715 55.803 -0.592 0.000 0.924 44 Q CB 0.110 28.103 28.738 -1.241 0.000 1.256 44 Q HN 1.037 nan 8.270 nan 0.000 0.519 45 W N -1.852 119.485 121.300 0.061 0.000 3.834 45 W HA -0.230 4.431 4.660 0.001 0.000 0.320 45 W C -0.009 176.530 176.519 0.033 0.000 1.201 45 W CA -0.383 56.983 57.345 0.035 0.000 0.701 45 W CB -2.062 27.410 29.460 0.021 0.000 2.264 45 W HN 0.497 nan 8.180 nan 0.000 1.413 46 C N 1.642 121.034 119.300 0.153 0.000 2.246 46 C HA 0.650 5.111 4.460 0.001 0.000 0.329 46 C C 2.050 177.090 174.990 0.083 0.000 1.221 46 C CA 0.357 59.441 59.018 0.110 0.000 1.697 46 C CB -0.088 27.701 27.740 0.082 0.000 2.312 46 C HN 0.544 nan 8.230 nan 0.000 0.509 47 G N 6.562 115.411 108.800 0.082 0.000 2.511 47 G HA2 -0.112 3.849 3.960 0.001 0.000 0.216 47 G HA3 -0.112 3.849 3.960 0.001 0.000 0.216 47 G C -0.615 174.314 174.900 0.047 0.000 1.218 47 G CA 1.213 46.351 45.100 0.063 0.000 0.788 47 G HN 0.654 nan 8.290 nan 0.000 0.560 48 P HA 0.004 nan 4.420 nan 0.000 0.220 48 P C 1.762 179.092 177.300 0.050 0.000 1.148 48 P CA 0.781 63.912 63.100 0.052 0.000 0.803 48 P CB -0.160 31.574 31.700 0.056 0.000 0.782 49 C N -0.123 119.195 119.300 0.029 0.000 2.453 49 C HA -0.050 4.411 4.460 0.001 0.000 0.277 49 C C 2.494 177.457 174.990 -0.044 0.000 1.262 49 C CA 0.746 59.757 59.018 -0.011 0.000 1.718 49 C CB -1.295 26.444 27.740 -0.001 0.000 2.031 49 C HN 0.278 nan 8.230 nan 0.000 0.480 50 K N 1.256 121.639 120.400 -0.028 0.000 2.148 50 K HA -0.069 4.251 4.320 0.001 0.000 0.204 50 K C 2.219 178.814 176.600 -0.008 0.000 1.050 50 K CA 1.435 57.700 56.287 -0.037 0.000 0.942 50 K CB -0.267 32.228 32.500 -0.007 0.000 0.724 50 K HN 0.496 nan 8.250 nan 0.000 0.446 51 A N 1.142 123.972 122.820 0.017 0.000 1.898 51 A HA -0.113 4.208 4.320 0.001 0.000 0.216 51 A C 2.072 179.684 177.584 0.046 0.000 1.181 51 A CA 1.194 53.247 52.037 0.027 0.000 0.620 51 A CB -0.244 18.776 19.000 0.035 0.000 0.819 51 A HN 0.117 nan 8.150 nan 0.000 0.442 52 M N -0.550 119.096 119.600 0.076 0.000 2.319 52 M HA -0.015 4.465 4.480 0.001 0.000 0.265 52 M C 2.473 178.850 176.300 0.130 0.000 1.068 52 M CA 1.143 56.528 55.300 0.142 0.000 1.118 52 M CB -1.298 31.440 32.600 0.230 0.000 1.395 52 M HN 0.500 nan 8.290 nan 0.000 0.435 53 A N 1.716 124.560 122.820 0.040 0.000 1.884 53 A HA -0.164 4.156 4.320 0.001 0.000 0.219 53 A C -0.292 177.336 177.584 0.073 0.000 1.197 53 A CA 1.897 53.944 52.037 0.017 0.000 0.637 53 A CB -2.209 16.740 19.000 -0.085 0.000 0.827 53 A HN 0.318 nan 8.150 nan 0.000 0.450 54 P HA -0.142 nan 4.420 nan 0.000 0.216 54 P C 0.977 178.306 177.300 0.049 0.000 1.150 54 P CA 1.632 64.749 63.100 0.028 0.000 0.837 54 P CB -0.147 31.557 31.700 0.007 0.000 0.786 55 K N -1.788 118.666 120.400 0.090 0.000 2.148 55 K HA -0.152 4.168 4.320 0.001 0.000 0.204 55 K C 2.282 178.991 176.600 0.182 0.000 1.050 55 K CA 1.042 57.414 56.287 0.142 0.000 0.942 55 K CB -0.661 31.958 32.500 0.198 0.000 0.724 55 K HN 0.093 nan 8.250 nan 0.000 0.446 56 Y N 2.235 122.554 120.300 0.032 0.000 2.200 56 Y HA -0.182 4.369 4.550 0.001 0.000 0.290 56 Y C 2.045 177.846 175.900 -0.166 0.000 1.137 56 Y CA 1.433 59.515 58.100 -0.031 0.000 1.163 56 Y CB 0.026 38.528 38.460 0.070 0.000 0.988 56 Y HN 0.038 nan 8.280 nan 0.000 0.518 57 E N -0.242 119.932 120.200 -0.044 0.000 2.106 57 E HA -0.168 4.182 4.350 0.001 0.000 0.192 57 E C 2.138 178.614 176.600 -0.206 0.000 0.984 57 E CA 1.178 57.489 56.400 -0.147 0.000 0.806 57 E CB 0.029 29.703 29.700 -0.044 0.000 0.750 57 E HN 0.197 nan 8.360 nan 0.000 0.458 58 K N 0.148 120.474 120.400 -0.123 0.000 2.097 58 K HA -0.100 4.220 4.320 0.001 0.000 0.205 58 K C 2.147 178.659 176.600 -0.148 0.000 1.050 58 K CA 0.706 56.935 56.287 -0.096 0.000 0.938 58 K CB -0.197 32.289 32.500 -0.023 0.000 0.718 58 K HN 0.257 nan 8.250 nan 0.000 0.442 59 L N 0.440 121.511 121.223 -0.253 0.000 2.046 59 L HA -0.177 4.164 4.340 0.001 0.000 0.208 59 L C 2.541 179.010 176.870 -0.669 0.000 1.077 59 L CA 1.169 55.799 54.840 -0.349 0.000 0.747 59 L CB -0.591 41.156 42.059 -0.520 0.000 0.896 59 L HN 0.123 nan 8.230 nan 0.000 0.432 60 A N -0.195 121.963 122.820 -1.103 0.000 1.933 60 A HA -0.217 4.104 4.320 0.001 0.000 0.218 60 A C 2.127 179.541 177.584 -0.283 0.000 1.175 60 A CA 1.595 53.057 52.037 -0.959 0.000 0.628 60 A CB -0.361 18.209 19.000 -0.715 0.000 0.814 60 A HN 0.449 nan 8.150 nan 0.000 0.444 61 E N -0.448 119.625 120.200 -0.212 0.000 2.152 61 E HA -0.157 4.193 4.350 0.001 0.000 0.192 61 E C 1.909 178.469 176.600 -0.066 0.000 0.983 61 E CA 1.312 57.652 56.400 -0.099 0.000 0.818 61 E CB -0.073 29.576 29.700 -0.085 0.000 0.758 61 E HN 0.778 nan 8.360 nan 0.000 0.467 62 E N -0.406 119.767 120.200 -0.046 0.000 2.170 62 E HA -0.063 4.287 4.350 0.001 0.000 0.191 62 E C -0.156 176.302 176.600 -0.237 0.000 0.981 62 E CA 0.501 56.837 56.400 -0.107 0.000 0.830 62 E CB 0.185 29.847 29.700 -0.063 0.000 0.775 62 E HN 0.207 nan 8.360 nan 0.000 0.470 63 Y N 1.071 121.382 120.300 0.018 0.000 2.931 63 Y HA 0.227 4.778 4.550 0.001 0.000 0.330 63 Y C 0.684 176.670 175.900 0.143 0.000 1.115 63 Y CA -0.339 57.830 58.100 0.114 0.000 1.283 63 Y CB 0.292 38.890 38.460 0.230 0.000 1.215 63 Y HN -0.035 nan 8.280 nan 0.000 0.534 64 L N 1.225 122.511 121.223 0.106 0.000 2.551 64 L HA -0.091 4.249 4.340 0.001 0.000 0.228 64 L C 0.993 177.918 176.870 0.091 0.000 1.153 64 L CA 0.790 55.682 54.840 0.088 0.000 0.851 64 L CB -0.049 42.024 42.059 0.023 0.000 0.959 64 L HN 0.565 nan 8.230 nan 0.000 0.451 65 D N -1.025 119.439 120.400 0.107 0.000 2.368 65 D HA 0.093 4.733 4.640 0.001 0.000 0.218 65 D C 0.329 176.667 176.300 0.063 0.000 1.112 65 D CA 0.126 54.169 54.000 0.072 0.000 0.834 65 D CB 0.338 41.173 40.800 0.058 0.000 0.953 65 D HN 0.031 nan 8.370 nan 0.000 0.505 66 V N 1.085 121.056 119.914 0.095 0.000 2.656 66 V HA 0.367 4.487 4.120 0.001 0.000 0.307 66 V C 0.002 176.059 176.094 -0.062 0.000 1.051 66 V CA -0.933 61.332 62.300 -0.057 0.000 0.893 66 V CB 2.517 34.228 31.823 -0.187 0.000 0.999 66 V HN -0.003 nan 8.190 nan 0.000 0.426 67 I N 4.214 124.687 120.570 -0.161 0.000 2.331 67 I HA 0.404 4.574 4.170 0.001 0.000 0.292 67 I C -0.986 175.029 176.117 -0.170 0.000 0.998 67 I CA -0.018 61.249 61.300 -0.055 0.000 1.267 67 I CB 0.909 38.886 38.000 -0.037 0.000 1.386 67 I HN 0.426 nan 8.210 nan 0.000 0.476 68 F N 7.012 126.959 119.950 -0.006 0.000 2.411 68 F HA 0.571 5.098 4.527 0.000 0.000 0.352 68 F C -0.077 175.795 175.800 0.120 0.000 1.123 68 F CA -0.427 57.572 58.000 -0.002 0.000 1.044 68 F CB 1.074 39.923 39.000 -0.251 0.000 1.135 68 F HN 0.125 nan 8.300 nan 0.000 0.461 69 L N 3.608 125.061 121.223 0.382 0.000 2.309 69 L HA 0.690 5.031 4.340 0.001 0.000 0.261 69 L C -0.926 176.164 176.870 0.367 0.000 1.021 69 L CA -1.208 53.827 54.840 0.323 0.000 0.823 69 L CB 2.630 44.834 42.059 0.243 0.000 1.366 69 L HN 0.527 nan 8.230 nan 0.000 0.423 70 K N 1.117 121.679 120.400 0.270 0.000 2.469 70 K HA 0.772 5.092 4.320 0.001 0.000 0.254 70 K C -1.782 174.937 176.600 0.198 0.000 0.939 70 K CA -0.848 55.589 56.287 0.250 0.000 0.812 70 K CB 2.904 35.563 32.500 0.266 0.000 1.301 70 K HN 0.357 nan 8.250 nan 0.000 0.433 71 L N 1.842 123.113 121.223 0.081 0.000 2.406 71 L HA 0.368 4.708 4.340 0.001 0.000 0.272 71 L C -1.430 175.105 176.870 -0.560 0.000 0.980 71 L CA -0.227 54.509 54.840 -0.173 0.000 0.831 71 L CB 1.800 43.688 42.059 -0.285 0.000 1.253 71 L HN 0.805 nan 8.230 nan 0.000 0.406 72 D N 4.198 124.182 120.400 -0.692 0.000 2.336 72 D HA 0.100 4.741 4.640 0.001 0.000 0.249 72 D C -0.544 175.393 176.300 -0.605 0.000 1.213 72 D CA -0.137 53.204 54.000 -1.100 0.000 0.870 72 D CB 0.695 41.082 40.800 -0.687 0.000 1.076 72 D HN 0.662 nan 8.370 nan 0.000 0.483 73 C N 6.273 125.228 119.300 -0.575 0.000 2.756 73 C HA 0.186 4.647 4.460 0.001 0.000 0.504 73 C C 0.648 175.487 174.990 -0.253 0.000 1.028 73 C CA -0.903 57.910 59.018 -0.341 0.000 1.167 73 C CB -2.507 25.060 27.740 -0.288 0.000 1.444 73 C HN 0.537 nan 8.230 nan 0.000 0.577 74 N N 0.355 118.921 118.700 -0.223 0.000 2.725 74 N HA 0.211 4.952 4.740 0.001 0.000 0.312 74 N C 0.681 176.130 175.510 -0.101 0.000 1.295 74 N CA -0.788 52.172 53.050 -0.150 0.000 0.914 74 N CB 0.353 38.752 38.487 -0.148 0.000 1.177 74 N HN 0.380 nan 8.380 nan 0.000 0.601 75 Q N -0.582 119.179 119.800 -0.066 0.000 2.061 75 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 75 Q C 1.429 177.402 176.000 -0.045 0.000 0.984 75 Q CA 1.586 57.362 55.803 -0.045 0.000 0.846 75 Q CB -0.165 28.558 28.738 -0.025 0.000 0.902 75 Q HN 0.755 nan 8.270 nan 0.000 0.421 76 E N 0.631 120.802 120.200 -0.048 0.000 2.118 76 E HA -0.187 4.163 4.350 0.001 0.000 0.195 76 E C 0.898 177.470 176.600 -0.048 0.000 0.992 76 E CA 0.913 57.289 56.400 -0.040 0.000 0.804 76 E CB 0.141 29.818 29.700 -0.039 0.000 0.741 76 E HN 0.304 nan 8.360 nan 0.000 0.458 77 N N 0.718 119.372 118.700 -0.077 0.000 2.268 77 N HA -0.023 4.717 4.740 0.001 0.000 0.204 77 N C 1.122 176.578 175.510 -0.090 0.000 1.124 77 N CA 0.040 53.036 53.050 -0.090 0.000 0.838 77 N CB 0.294 38.697 38.487 -0.141 0.000 0.994 77 N HN 0.184 nan 8.380 nan 0.000 0.489 78 K N 1.188 121.545 120.400 -0.071 0.000 2.052 78 K HA -0.214 4.107 4.320 0.001 0.000 0.215 78 K C 1.654 178.226 176.600 -0.046 0.000 1.053 78 K CA 2.205 58.455 56.287 -0.062 0.000 0.934 78 K CB -0.161 32.313 32.500 -0.043 0.000 0.717 78 K HN 0.299 nan 8.250 nan 0.000 0.450 79 T N 0.207 114.747 114.554 -0.024 0.000 2.699 79 T HA -0.214 4.137 4.350 0.001 0.000 0.268 79 T C 1.921 176.626 174.700 0.008 0.000 1.036 79 T CA 1.471 63.570 62.100 -0.001 0.000 1.147 79 T CB -0.385 68.494 68.868 0.018 0.000 0.862 79 T HN 0.247 nan 8.240 nan 0.000 0.446 80 L N 1.476 122.693 121.223 -0.009 0.000 2.072 80 L HA 0.389 4.729 4.340 0.001 0.000 0.205 80 L C 2.859 179.672 176.870 -0.096 0.000 1.079 80 L CA 1.543 56.373 54.840 -0.018 0.000 0.752 80 L CB -1.140 40.875 42.059 -0.072 0.000 0.906 80 L HN 0.328 nan 8.230 nan 0.000 0.436 81 A N -0.554 122.188 122.820 -0.130 0.000 1.883 81 A HA -0.244 4.077 4.320 0.001 0.000 0.217 81 A C 2.412 179.941 177.584 -0.091 0.000 1.186 81 A CA 1.993 53.940 52.037 -0.150 0.000 0.624 81 A CB -0.547 18.361 19.000 -0.153 0.000 0.822 81 A HN 0.448 nan 8.150 nan 0.000 0.444 82 K N -0.793 119.574 120.400 -0.055 0.000 2.026 82 K HA -0.184 4.136 4.320 0.001 0.000 0.208 82 K C 2.180 178.778 176.600 -0.003 0.000 1.048 82 K CA 1.510 57.780 56.287 -0.028 0.000 0.929 82 K CB -0.177 32.312 32.500 -0.017 0.000 0.713 82 K HN 0.708 nan 8.250 nan 0.000 0.439 83 E N 0.910 121.123 120.200 0.021 0.000 2.118 83 E HA -0.206 4.144 4.350 0.001 0.000 0.195 83 E C 1.861 178.510 176.600 0.082 0.000 0.992 83 E CA 0.998 57.441 56.400 0.071 0.000 0.804 83 E CB 0.020 29.804 29.700 0.141 0.000 0.741 83 E HN 0.258 nan 8.360 nan 0.000 0.458 84 L N -0.363 120.879 121.223 0.030 0.000 2.313 84 L HA 0.113 4.453 4.340 0.001 0.000 0.214 84 L C 0.888 177.756 176.870 -0.004 0.000 1.119 84 L CA 0.448 55.295 54.840 0.011 0.000 0.809 84 L CB -0.021 41.965 42.059 -0.121 0.000 0.933 84 L HN 0.352 nan 8.230 nan 0.000 0.449 85 G N 1.759 110.549 108.800 -0.017 0.000 2.929 85 G HA2 -0.198 3.763 3.960 0.001 0.000 0.335 85 G HA3 -0.198 3.763 3.960 0.001 0.000 0.335 85 G C -1.011 173.865 174.900 -0.040 0.000 1.054 85 G CA -0.330 44.760 45.100 -0.018 0.000 1.067 85 G HN 0.107 nan 8.290 nan 0.000 0.472 86 I N 1.167 121.706 120.570 -0.051 0.000 2.608 86 I HA 0.887 5.057 4.170 0.001 0.000 0.295 86 I C 0.757 176.845 176.117 -0.048 0.000 1.049 86 I CA -1.455 59.806 61.300 -0.065 0.000 1.063 86 I CB 1.807 39.748 38.000 -0.097 0.000 1.248 86 I HN 0.521 nan 8.210 nan 0.000 0.424 87 R N 4.337 124.811 120.500 -0.043 0.000 2.428 87 R HA 0.517 4.857 4.340 0.001 0.000 0.193 87 R C -1.167 175.115 176.300 -0.031 0.000 0.852 87 R CA 0.248 56.331 56.100 -0.030 0.000 1.055 87 R CB 0.880 31.169 30.300 -0.018 0.000 1.343 87 R HN 0.441 nan 8.270 nan 0.000 0.655 88 V N 1.659 121.551 119.914 -0.036 0.000 3.049 88 V HA 0.568 4.688 4.120 0.001 0.000 0.309 88 V C -1.272 174.790 176.094 -0.053 0.000 1.148 88 V CA -0.732 61.549 62.300 -0.032 0.000 0.990 88 V CB 2.324 34.139 31.823 -0.012 0.000 1.039 88 V HN 0.077 nan 8.190 nan 0.000 0.430 89 V N 3.424 123.307 119.914 -0.050 0.000 2.667 89 V HA 0.836 4.957 4.120 0.001 0.000 0.308 89 V C -2.554 173.514 176.094 -0.042 0.000 1.048 89 V CA -1.949 60.306 62.300 -0.075 0.000 0.928 89 V CB 1.445 33.227 31.823 -0.069 0.000 1.004 89 V HN 0.829 nan 8.190 nan 0.000 0.444 90 P HA 0.442 nan 4.420 nan 0.000 0.281 90 P C -0.529 176.599 177.300 -0.287 0.000 1.249 90 P CA -0.020 62.946 63.100 -0.224 0.000 0.810 90 P CB 1.405 32.927 31.700 -0.296 0.000 1.008 91 T N 2.019 116.321 114.554 -0.419 0.000 2.861 91 T HA 0.551 4.901 4.350 0.001 0.000 0.287 91 T C -0.832 173.554 174.700 -0.522 0.000 1.003 91 T CA -0.064 61.857 62.100 -0.299 0.000 0.977 91 T CB 0.377 69.151 68.868 -0.157 0.000 0.996 91 T HN 0.109 nan 8.240 nan 0.000 0.448 92 F N 2.932 122.862 119.950 -0.033 0.000 2.426 92 F HA 0.498 5.025 4.527 0.001 0.000 0.348 92 F C 0.731 176.523 175.800 -0.013 0.000 1.124 92 F CA -1.063 56.924 58.000 -0.022 0.000 1.008 92 F CB 1.293 40.293 39.000 -0.000 0.000 1.139 92 F HN 0.030 nan 8.300 nan 0.000 0.452 93 K N 4.243 124.712 120.400 0.116 0.000 2.164 93 K HA 0.633 4.954 4.320 0.001 0.000 0.258 93 K C -0.966 175.693 176.600 0.098 0.000 0.951 93 K CA -0.699 55.636 56.287 0.080 0.000 0.844 93 K CB 2.684 35.201 32.500 0.029 0.000 1.099 93 K HN 0.493 nan 8.250 nan 0.000 0.435 94 I N 3.254 123.865 120.570 0.068 0.000 2.406 94 I HA 0.305 4.475 4.170 0.001 0.000 0.290 94 I C -0.701 175.438 176.117 0.037 0.000 0.999 94 I CA -0.543 60.775 61.300 0.031 0.000 1.124 94 I CB 1.238 39.239 38.000 0.002 0.000 1.289 94 I HN 0.265 nan 8.210 nan 0.000 0.441 95 L N 6.166 127.404 121.223 0.025 0.000 2.323 95 L HA 0.717 5.057 4.340 0.001 0.000 0.265 95 L C -0.479 176.396 176.870 0.009 0.000 1.012 95 L CA -0.617 54.247 54.840 0.041 0.000 0.820 95 L CB 1.817 43.912 42.059 0.061 0.000 1.334 95 L HN 0.440 nan 8.230 nan 0.000 0.427 96 K N 0.679 121.093 120.400 0.024 0.000 2.561 96 K HA 0.360 4.680 4.320 0.001 0.000 0.254 96 K C -1.216 175.399 176.600 0.025 0.000 0.942 96 K CA -0.428 55.866 56.287 0.010 0.000 0.818 96 K CB 1.206 33.708 32.500 0.004 0.000 1.306 96 K HN 0.514 nan 8.250 nan 0.000 0.435 97 E N 3.226 123.436 120.200 0.017 0.000 2.360 97 E HA -0.343 4.008 4.350 0.001 0.000 0.238 97 E C -0.872 175.753 176.600 0.041 0.000 1.186 97 E CA 1.165 57.578 56.400 0.021 0.000 0.719 97 E CB -1.719 27.991 29.700 0.016 0.000 1.236 97 E HN 0.989 nan 8.360 nan 0.000 0.386 98 N N -1.321 117.418 118.700 0.065 0.000 2.741 98 N HA -0.177 4.564 4.740 0.001 0.000 0.250 98 N C -0.822 174.789 175.510 0.168 0.000 1.115 98 N CA 1.237 54.366 53.050 0.132 0.000 0.724 98 N CB -0.557 37.981 38.487 0.084 0.000 1.090 98 N HN 0.205 nan 8.380 nan 0.000 0.558 99 S N -0.032 115.747 115.700 0.133 0.000 2.536 99 S HA 0.431 4.901 4.470 0.001 0.000 0.287 99 S C 0.134 174.811 174.600 0.128 0.000 1.101 99 S CA -0.585 57.694 58.200 0.131 0.000 0.950 99 S CB 3.060 66.304 63.200 0.074 0.000 1.056 99 S HN 0.072 nan 8.310 nan 0.000 0.481 100 V N 3.638 123.639 119.914 0.145 0.000 2.479 100 V HA 0.121 4.242 4.120 0.001 0.000 0.281 100 V C 1.020 177.158 176.094 0.073 0.000 1.031 100 V CA 0.219 62.588 62.300 0.115 0.000 1.038 100 V CB 0.930 32.825 31.823 0.120 0.000 0.981 100 V HN 0.834 nan 8.190 nan 0.000 0.478 101 V N 2.007 121.953 119.914 0.053 0.000 3.432 101 V HA 0.788 4.908 4.120 0.001 0.000 0.298 101 V C 0.528 176.638 176.094 0.027 0.000 1.464 101 V CA 0.589 62.910 62.300 0.035 0.000 1.046 101 V CB 0.184 32.021 31.823 0.024 0.000 0.887 101 V HN 0.941 nan 8.190 nan 0.000 0.441 102 G N 0.098 108.918 108.800 0.033 0.000 2.547 102 G HA2 0.580 4.541 3.960 0.001 0.000 0.291 102 G HA3 0.580 4.541 3.960 0.001 0.000 0.291 102 G C -1.949 172.976 174.900 0.042 0.000 1.471 102 G CA -0.038 45.080 45.100 0.029 0.000 0.798 102 G HN 0.489 nan 8.290 nan 0.000 0.504 103 E N -0.706 119.520 120.200 0.044 0.000 2.363 103 E HA 0.576 4.927 4.350 0.001 0.000 0.281 103 E C -1.939 174.705 176.600 0.072 0.000 0.953 103 E CA -0.775 55.663 56.400 0.062 0.000 0.778 103 E CB 2.638 32.365 29.700 0.045 0.000 1.220 103 E HN 0.474 nan 8.360 nan 0.000 0.431 104 V N 2.886 122.875 119.914 0.125 0.000 2.483 104 V HA 0.394 4.514 4.120 0.001 0.000 0.297 104 V C -0.464 175.739 176.094 0.181 0.000 1.027 104 V CA -0.603 61.780 62.300 0.138 0.000 0.855 104 V CB 1.885 33.786 31.823 0.129 0.000 0.995 104 V HN 0.765 nan 8.190 nan 0.000 0.424 105 T N 4.026 118.647 114.554 0.113 0.000 2.767 105 T HA 0.721 5.072 4.350 0.001 0.000 0.284 105 T C 0.367 175.127 174.700 0.099 0.000 0.973 105 T CA 0.589 62.739 62.100 0.082 0.000 0.996 105 T CB 1.110 70.002 68.868 0.040 0.000 0.927 105 T HN 1.533 nan 8.240 nan 0.000 0.456 106 G N 2.014 110.875 108.800 0.101 0.000 2.712 106 G HA2 0.175 4.136 3.960 0.001 0.000 0.683 106 G HA3 0.175 4.136 3.960 0.001 0.000 0.683 106 G C -0.008 175.013 174.900 0.203 0.000 1.320 106 G CA -0.549 44.617 45.100 0.109 0.000 0.847 106 G HN 1.104 nan 8.290 nan 0.000 0.553 107 A N 0.198 123.120 122.820 0.171 0.000 3.048 107 A HA 0.548 4.868 4.320 0.001 0.000 0.264 107 A C 0.775 178.452 177.584 0.155 0.000 1.796 107 A CA 0.575 52.736 52.037 0.205 0.000 1.445 107 A CB -0.443 18.647 19.000 0.150 0.000 1.074 107 A HN 0.533 nan 8.150 nan 0.000 0.621 108 K N 0.975 121.457 120.400 0.136 0.000 2.360 108 K HA 0.174 4.494 4.320 0.001 0.000 0.235 108 K C 0.144 176.763 176.600 0.031 0.000 1.077 108 K CA -0.376 55.961 56.287 0.083 0.000 1.035 108 K CB 0.268 32.804 32.500 0.062 0.000 1.623 108 K HN 0.630 nan 8.250 nan 0.000 0.462 109 Y N 2.271 122.547 120.300 -0.040 0.000 2.114 109 Y HA -0.346 4.205 4.550 0.001 0.000 0.282 109 Y C 1.330 177.186 175.900 -0.074 0.000 1.165 109 Y CA 2.046 60.099 58.100 -0.078 0.000 1.148 109 Y CB 0.283 38.718 38.460 -0.042 0.000 0.972 109 Y HN 0.536 nan 8.280 nan 0.000 0.504 110 D N -0.252 120.221 120.400 0.121 0.000 2.117 110 D HA -0.154 4.487 4.640 0.001 0.000 0.197 110 D C 2.035 178.303 176.300 -0.053 0.000 0.987 110 D CA 1.259 55.291 54.000 0.053 0.000 0.829 110 D CB -0.157 40.693 40.800 0.083 0.000 0.961 110 D HN 0.229 nan 8.370 nan 0.000 0.460 111 K N 0.384 120.757 120.400 -0.046 0.000 2.148 111 K HA -0.072 4.249 4.320 0.001 0.000 0.204 111 K C 2.080 178.608 176.600 -0.119 0.000 1.050 111 K CA 0.164 56.418 56.287 -0.055 0.000 0.942 111 K CB -0.536 31.953 32.500 -0.018 0.000 0.724 111 K HN 0.184 nan 8.250 nan 0.000 0.446 112 L N 1.228 122.321 121.223 -0.217 0.000 2.056 112 L HA -0.104 4.237 4.340 0.001 0.000 0.207 112 L C 1.999 178.674 176.870 -0.325 0.000 1.078 112 L CA 1.412 56.054 54.840 -0.330 0.000 0.749 112 L CB -0.475 41.229 42.059 -0.591 0.000 0.901 112 L HN 0.026 nan 8.230 nan 0.000 0.433 113 L N -0.522 120.476 121.223 -0.374 0.000 2.012 113 L HA -0.234 4.106 4.340 0.001 0.000 0.210 113 L C 2.533 179.292 176.870 -0.185 0.000 1.073 113 L CA 1.985 56.640 54.840 -0.309 0.000 0.748 113 L CB -1.112 40.805 42.059 -0.236 0.000 0.891 113 L HN 0.431 nan 8.230 nan 0.000 0.431 114 E N 0.113 120.238 120.200 -0.124 0.000 2.110 114 E HA -0.179 4.172 4.350 0.001 0.000 0.193 114 E C 2.266 178.821 176.600 -0.075 0.000 0.988 114 E CA 1.165 57.522 56.400 -0.073 0.000 0.804 114 E CB -0.111 29.563 29.700 -0.044 0.000 0.745 114 E HN 0.488 nan 8.360 nan 0.000 0.458 115 A N 0.890 123.654 122.820 -0.093 0.000 1.969 115 A HA -0.138 4.182 4.320 0.001 0.000 0.218 115 A C 2.122 179.651 177.584 -0.093 0.000 1.169 115 A CA 0.930 52.922 52.037 -0.075 0.000 0.635 115 A CB -0.399 18.562 19.000 -0.065 0.000 0.810 115 A HN 0.127 nan 8.150 nan 0.000 0.445 116 I N -0.621 119.861 120.570 -0.146 0.000 2.193 116 I HA -0.229 3.942 4.170 0.001 0.000 0.240 116 I C 2.657 178.700 176.117 -0.122 0.000 1.084 116 I CA 0.982 62.174 61.300 -0.180 0.000 1.365 116 I CB -0.364 37.453 38.000 -0.305 0.000 1.064 116 I HN 0.317 nan 8.210 nan 0.000 0.410 117 Q N 0.846 120.585 119.800 -0.101 0.000 2.077 117 Q HA -0.246 4.094 4.340 0.001 0.000 0.206 117 Q C 2.443 178.436 176.000 -0.011 0.000 0.989 117 Q CA 2.043 57.834 55.803 -0.020 0.000 0.853 117 Q CB -0.687 28.050 28.738 -0.002 0.000 0.907 117 Q HN 0.586 nan 8.270 nan 0.000 0.418 118 A N 1.278 124.083 122.820 -0.026 0.000 1.908 118 A HA -0.119 4.201 4.320 0.001 0.000 0.218 118 A C 2.384 179.959 177.584 -0.015 0.000 1.181 118 A CA 2.140 54.167 52.037 -0.016 0.000 0.627 118 A CB -0.737 18.252 19.000 -0.019 0.000 0.818 118 A HN 0.401 nan 8.150 nan 0.000 0.445 119 A N -0.398 122.404 122.820 -0.029 0.000 1.930 119 A HA -0.123 4.198 4.320 0.001 0.000 0.217 119 A C 2.229 179.803 177.584 -0.017 0.000 1.175 119 A CA 1.480 53.500 52.037 -0.028 0.000 0.627 119 A CB -0.383 18.587 19.000 -0.050 0.000 0.815 119 A HN 0.588 nan 8.150 nan 0.000 0.443 120 R N 0.470 120.965 120.500 -0.009 0.000 2.070 120 R HA -0.003 4.337 4.340 0.001 0.000 0.227 120 R C 1.112 177.421 176.300 0.015 0.000 1.147 120 R CA 1.292 57.400 56.100 0.014 0.000 0.924 120 R CB -0.512 29.818 30.300 0.050 0.000 0.827 120 R HN 0.527 nan 8.270 nan 0.000 0.431 121 S N 0.000 115.711 115.700 0.018 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.209 58.200 0.016 0.000 1.107 121 S CB 0.000 63.212 63.200 0.020 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517