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 2j9d_1_F DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV XXGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALL 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.907 174.900 0.012 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 0 S N 1.468 117.174 115.700 0.012 0.000 2.610 0 S HA 0.728 5.198 4.470 0.000 0.000 0.273 0 S C 0.416 175.024 174.600 0.013 0.000 1.274 0 S CA -0.599 57.608 58.200 0.011 0.000 1.023 0 S CB 0.890 64.095 63.200 0.009 0.000 0.962 0 S HN 0.510 nan 8.310 nan 0.000 0.523 1 M N 2.695 122.302 119.600 0.012 0.000 2.537 1 M HA 0.550 5.030 4.480 0.000 0.000 0.324 1 M C -0.519 175.787 176.300 0.010 0.000 1.187 1 M CA -0.686 54.622 55.300 0.013 0.000 0.993 1 M CB 1.264 33.872 32.600 0.014 0.000 1.666 1 M HN 0.366 nan 8.290 nan 0.000 0.461 2 K N 1.510 121.915 120.400 0.008 0.000 2.422 2 K HA 0.444 4.764 4.320 0.000 0.000 0.251 2 K C -0.937 175.665 176.600 0.003 0.000 0.933 2 K CA -0.655 55.636 56.287 0.005 0.000 0.798 2 K CB 2.772 35.272 32.500 0.001 0.000 1.238 2 K HN 0.549 nan 8.250 nan 0.000 0.428 3 K N 2.133 122.539 120.400 0.009 0.000 2.234 3 K HA 0.291 4.611 4.320 0.000 0.000 0.277 3 K C -0.806 175.801 176.600 0.013 0.000 1.038 3 K CA -0.504 55.789 56.287 0.011 0.000 0.888 3 K CB 0.960 33.472 32.500 0.020 0.000 1.091 3 K HN 0.257 nan 8.250 nan 0.000 0.467 4 V N 5.209 125.119 119.914 -0.008 0.000 2.364 4 V HA 0.181 4.301 4.120 0.000 0.000 0.272 4 V C -0.360 175.731 176.094 -0.005 0.000 1.036 4 V CA -0.514 61.776 62.300 -0.017 0.000 0.880 4 V CB 1.066 32.849 31.823 -0.066 0.000 0.991 4 V HN 0.784 nan 8.190 nan 0.000 0.460 5 E N 3.738 123.954 120.200 0.027 0.000 2.151 5 E HA 0.725 5.075 4.350 0.000 0.000 0.275 5 E C -0.438 176.136 176.600 -0.043 0.000 0.936 5 E CA -0.532 55.891 56.400 0.039 0.000 0.777 5 E CB 2.178 31.970 29.700 0.153 0.000 1.108 5 E HN 0.741 nan 8.360 nan 0.000 0.401 6 A N 4.235 127.018 122.820 -0.061 0.000 2.330 6 A HA 0.501 4.821 4.320 0.000 0.000 0.313 6 A C -0.738 176.799 177.584 -0.079 0.000 1.124 6 A CA -0.738 51.228 52.037 -0.118 0.000 0.774 6 A CB 0.695 19.636 19.000 -0.100 0.000 1.198 6 A HN 0.477 nan 8.150 nan 0.000 0.465 7 I N 4.621 125.126 120.570 -0.108 0.000 2.307 7 I HA 0.402 4.572 4.170 0.000 0.000 0.289 7 I C 0.101 176.184 176.117 -0.056 0.000 1.021 7 I CA -0.072 61.198 61.300 -0.049 0.000 1.224 7 I CB 0.021 38.012 38.000 -0.015 0.000 1.376 7 I HN 0.709 nan 8.210 nan 0.000 0.470 8 I N 3.466 124.014 120.570 -0.036 0.000 3.206 8 I HA 0.639 4.809 4.170 0.000 0.000 0.313 8 I C -0.024 176.082 176.117 -0.019 0.000 1.103 8 I CA -1.395 59.884 61.300 -0.034 0.000 0.985 8 I CB 1.650 39.628 38.000 -0.036 0.000 1.240 8 I HN 0.299 nan 8.210 nan 0.000 0.464 9 R N 1.709 122.198 120.500 -0.017 0.000 2.537 9 R HA 0.209 4.549 4.340 0.000 0.000 0.280 9 R C -1.842 174.453 176.300 -0.007 0.000 1.058 9 R CA -1.116 54.978 56.100 -0.011 0.000 1.057 9 R CB 0.167 30.461 30.300 -0.011 0.000 0.973 9 R HN 0.464 nan 8.270 nan 0.000 0.438 10 P HA -0.222 nan 4.420 nan 0.000 0.218 10 P C 0.770 178.069 177.300 -0.002 0.000 1.148 10 P CA 1.178 64.277 63.100 -0.001 0.000 0.822 10 P CB 0.142 31.843 31.700 0.001 0.000 0.784 11 E N -0.280 119.919 120.200 -0.002 0.000 2.478 11 E HA -0.132 4.218 4.350 0.000 0.000 0.198 11 E C 1.058 177.656 176.600 -0.003 0.000 1.046 11 E CA 0.947 57.346 56.400 -0.002 0.000 0.870 11 E CB -0.459 29.240 29.700 -0.002 0.000 0.818 11 E HN 0.187 nan 8.360 nan 0.000 0.527 12 K N 0.489 120.886 120.400 -0.005 0.000 2.358 12 K HA 0.118 4.438 4.320 0.000 0.000 0.197 12 K C 1.765 178.362 176.600 -0.005 0.000 1.025 12 K CA -0.147 56.136 56.287 -0.007 0.000 1.104 12 K CB 0.059 32.552 32.500 -0.011 0.000 0.855 12 K HN 0.130 nan 8.250 nan 0.000 0.531 13 L N 1.960 123.180 121.223 -0.004 0.000 2.012 13 L HA -0.159 4.181 4.340 0.000 0.000 0.210 13 L C 1.817 178.688 176.870 0.001 0.000 1.073 13 L CA 2.028 56.867 54.840 -0.002 0.000 0.748 13 L CB -0.240 41.819 42.059 -0.000 0.000 0.891 13 L HN 0.015 nan 8.230 nan 0.000 0.431 14 E N -0.316 119.885 120.200 0.002 0.000 2.077 14 E HA -0.221 4.129 4.350 0.000 0.000 0.193 14 E C 2.268 178.871 176.600 0.005 0.000 0.989 14 E CA 1.613 58.016 56.400 0.004 0.000 0.800 14 E CB -0.595 29.107 29.700 0.003 0.000 0.746 14 E HN 0.567 nan 8.360 nan 0.000 0.452 15 I N 0.530 121.102 120.570 0.003 0.000 2.252 15 I HA -0.207 3.963 4.170 0.000 0.000 0.245 15 I C 2.173 178.293 176.117 0.006 0.000 1.102 15 I CA 0.783 62.086 61.300 0.004 0.000 1.385 15 I CB -0.048 37.952 38.000 0.001 0.000 1.064 15 I HN -0.146 nan 8.210 nan 0.000 0.414 16 V N 0.813 120.729 119.914 0.003 0.000 2.343 16 V HA -0.308 3.812 4.120 0.000 0.000 0.247 16 V C 2.540 178.641 176.094 0.013 0.000 1.051 16 V CA 2.208 64.509 62.300 0.003 0.000 1.036 16 V CB -0.904 30.915 31.823 -0.007 0.000 0.654 16 V HN 0.443 nan 8.190 nan 0.000 0.451 17 K N 0.333 120.741 120.400 0.013 0.000 2.057 17 K HA -0.242 4.078 4.320 0.000 0.000 0.207 17 K C 2.316 178.932 176.600 0.027 0.000 1.049 17 K CA 1.803 58.102 56.287 0.020 0.000 0.931 17 K CB -0.153 32.356 32.500 0.015 0.000 0.714 17 K HN 0.378 nan 8.250 nan 0.000 0.440 18 K N 0.013 120.425 120.400 0.020 0.000 2.025 18 K HA -0.102 4.218 4.320 0.000 0.000 0.207 18 K C 2.013 178.629 176.600 0.026 0.000 1.049 18 K CA 1.153 57.452 56.287 0.019 0.000 0.933 18 K CB -0.174 32.334 32.500 0.012 0.000 0.714 18 K HN 0.212 nan 8.250 nan 0.000 0.438 19 A N 1.485 124.322 122.820 0.028 0.000 1.908 19 A HA -0.152 4.168 4.320 0.000 0.000 0.218 19 A C 2.143 179.769 177.584 0.069 0.000 1.181 19 A CA 1.359 53.418 52.037 0.037 0.000 0.627 19 A CB -0.645 18.373 19.000 0.029 0.000 0.818 19 A HN 0.322 nan 8.150 nan 0.000 0.445 20 L N -1.039 120.234 121.223 0.083 0.000 2.046 20 L HA -0.160 4.180 4.340 0.000 0.000 0.208 20 L C 2.926 179.890 176.870 0.156 0.000 1.077 20 L CA 1.538 56.475 54.840 0.161 0.000 0.747 20 L CB -0.428 41.704 42.059 0.122 0.000 0.896 20 L HN 0.455 nan 8.230 nan 0.000 0.432 21 S N -0.426 115.322 115.700 0.080 0.000 2.368 21 S HA -0.201 4.269 4.470 0.000 0.000 0.225 21 S C 1.579 176.182 174.600 0.005 0.000 1.030 21 S CA 1.546 59.769 58.200 0.039 0.000 0.999 21 S CB -0.220 62.996 63.200 0.026 0.000 0.844 21 S HN 0.409 nan 8.310 nan 0.000 0.459 22 D N 1.212 121.619 120.400 0.012 0.000 2.218 22 D HA 0.017 4.657 4.640 0.000 0.000 0.204 22 D C 1.679 177.962 176.300 -0.028 0.000 0.976 22 D CA 1.133 55.130 54.000 -0.005 0.000 0.853 22 D CB -0.322 40.481 40.800 0.006 0.000 0.939 22 D HN 0.464 nan 8.370 nan 0.000 0.481 23 A N -0.714 122.096 122.820 -0.017 0.000 2.251 23 A HA 0.473 4.793 4.320 0.000 0.000 0.209 23 A C 1.714 179.090 177.584 -0.345 0.000 1.187 23 A CA 0.910 52.899 52.037 -0.079 0.000 0.823 23 A CB -0.049 19.005 19.000 0.090 0.000 0.846 23 A HN 0.232 nan 8.150 nan 0.000 0.486 24 G N -2.044 106.587 108.800 -0.282 0.000 2.176 24 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 24 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 24 G C -0.091 174.576 174.900 -0.387 0.000 0.986 24 G CA 0.141 45.029 45.100 -0.352 0.000 0.643 24 G HN 0.503 nan 8.290 nan 0.000 0.522 25 Y N 0.835 121.134 120.300 -0.001 0.000 2.676 25 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 25 Y C 1.411 177.311 175.900 -0.001 0.000 1.057 25 Y CA -0.558 57.542 58.100 -0.001 0.000 1.314 25 Y CB 1.192 39.651 38.460 -0.001 0.000 1.164 25 Y HN -0.010 nan 8.280 nan 0.000 0.509 26 V N 0.759 120.729 119.914 0.094 0.000 3.431 26 V HA 0.145 4.265 4.120 0.000 0.000 0.253 26 V C 1.463 177.591 176.094 0.056 0.000 1.184 26 V CA 0.465 62.799 62.300 0.057 0.000 1.104 26 V CB -0.013 31.823 31.823 0.022 0.000 0.799 26 V HN 0.825 nan 8.190 nan 0.000 0.462 27 G N 2.552 111.391 108.800 0.065 0.000 2.394 27 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 27 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 27 G C -0.432 174.498 174.900 0.050 0.000 1.087 27 G CA -0.122 45.008 45.100 0.050 0.000 1.035 27 G HN 0.432 nan 8.290 nan 0.000 0.420 28 M N 0.757 120.379 119.600 0.036 0.000 2.520 28 M HA 0.693 5.173 4.480 0.000 0.000 0.283 28 M C -1.102 175.210 176.300 0.020 0.000 1.237 28 M CA -0.733 54.583 55.300 0.027 0.000 0.885 28 M CB 2.314 34.930 32.600 0.026 0.000 1.727 28 M HN 0.075 nan 8.290 nan 0.000 0.468 29 T N 1.929 116.492 114.554 0.016 0.000 2.807 29 T HA 0.703 5.053 4.350 0.000 0.000 0.279 29 T C -0.903 173.804 174.700 0.012 0.000 0.993 29 T CA -0.586 61.522 62.100 0.014 0.000 0.970 29 T CB 1.787 70.664 68.868 0.014 0.000 0.950 29 T HN 0.535 nan 8.240 nan 0.000 0.441 30 V N 3.341 123.262 119.914 0.011 0.000 2.540 30 V HA 0.765 4.885 4.120 0.000 0.000 0.302 30 V C -0.232 175.868 176.094 0.010 0.000 1.035 30 V CA -0.829 61.477 62.300 0.010 0.000 0.873 30 V CB 1.822 33.650 31.823 0.008 0.000 0.992 30 V HN 1.081 nan 8.190 nan 0.000 0.428 31 S N 2.485 118.192 115.700 0.011 0.000 2.569 31 S HA 0.646 5.116 4.470 0.000 0.000 0.280 31 S C -0.992 173.615 174.600 0.012 0.000 1.111 31 S CA -1.087 57.120 58.200 0.012 0.000 0.887 31 S CB 2.055 65.263 63.200 0.014 0.000 1.095 31 S HN 0.668 nan 8.310 nan 0.000 0.476 32 E N 1.146 121.352 120.200 0.010 0.000 2.229 32 E HA 0.517 4.867 4.350 0.000 0.000 0.283 32 E C -0.002 176.606 176.600 0.013 0.000 1.030 32 E CA -0.716 55.690 56.400 0.010 0.000 0.836 32 E CB 1.401 31.105 29.700 0.008 0.000 1.068 32 E HN 0.599 nan 8.360 nan 0.000 0.401 33 V N -0.100 119.823 119.914 0.014 0.000 3.156 33 V HA 0.610 4.730 4.120 0.000 0.000 0.311 33 V C -0.799 175.305 176.094 0.017 0.000 1.208 33 V CA -1.113 61.197 62.300 0.018 0.000 1.063 33 V CB 2.066 33.904 31.823 0.025 0.000 1.098 33 V HN 0.481 nan 8.190 nan 0.000 0.452 34 K N -0.039 120.372 120.400 0.019 0.000 2.371 34 K HA 0.788 5.108 4.320 0.000 0.000 0.251 34 K C -0.514 176.100 176.600 0.024 0.000 0.934 34 K CA -0.268 56.030 56.287 0.019 0.000 0.798 34 K CB 2.320 34.830 32.500 0.017 0.000 1.204 34 K HN 1.232 nan 8.250 nan 0.000 0.427 35 G N 1.398 110.212 108.800 0.023 0.000 2.591 35 G HA2 0.316 4.276 3.960 0.000 0.000 0.306 35 G HA3 0.316 4.276 3.960 0.000 0.000 0.306 35 G C -0.922 173.993 174.900 0.024 0.000 1.334 35 G CA -0.727 44.390 45.100 0.028 0.000 0.981 35 G HN 0.362 nan 8.290 nan 0.000 0.491 36 R N 0.892 121.408 120.500 0.027 0.000 2.351 36 R HA 0.204 4.544 4.340 0.000 0.000 0.318 36 R C 1.192 177.503 176.300 0.019 0.000 1.055 36 R CA 0.138 56.252 56.100 0.023 0.000 0.968 36 R CB 0.545 30.859 30.300 0.023 0.000 0.974 36 R HN 0.655 nan 8.270 nan 0.000 0.439 37 G N 2.128 110.936 108.800 0.014 0.000 2.568 37 G HA2 -0.003 3.957 3.960 0.000 0.000 0.231 37 G HA3 -0.003 3.957 3.960 0.000 0.000 0.231 37 G C 0.401 175.306 174.900 0.008 0.000 1.261 37 G CA -0.411 44.694 45.100 0.008 0.000 0.855 37 G HN 0.466 nan 8.290 nan 0.000 0.576 42 I N 0.058 120.614 120.570 -0.024 0.000 2.498 42 I HA 0.780 4.950 4.170 0.000 0.000 0.290 42 I C -0.316 175.749 176.117 -0.086 0.000 1.032 42 I CA -1.286 59.987 61.300 -0.045 0.000 1.073 42 I CB 2.366 40.340 38.000 -0.043 0.000 1.251 42 I HN 0.221 nan 8.210 nan 0.000 0.426 43 V N 5.037 124.897 119.914 -0.091 0.000 2.439 43 V HA 0.258 4.378 4.120 0.000 0.000 0.271 43 V C 0.001 175.967 176.094 -0.213 0.000 1.040 43 V CA 0.778 62.997 62.300 -0.135 0.000 1.002 43 V CB 0.745 32.517 31.823 -0.084 0.000 1.000 43 V HN 0.900 nan 8.190 nan 0.000 0.477 44 E N 5.540 125.487 120.200 -0.422 0.000 2.281 44 E HA 0.692 5.042 4.350 0.000 0.000 0.257 44 E C -0.600 175.676 176.600 -0.539 0.000 0.971 44 E CA -0.686 55.388 56.400 -0.543 0.000 0.839 44 E CB 1.567 30.780 29.700 -0.813 0.000 1.238 44 E HN 0.705 nan 8.360 nan 0.000 0.412 45 R N 0.182 120.533 120.500 -0.248 0.000 2.837 45 R HA 0.371 4.712 4.340 0.000 0.000 0.271 45 R C -0.860 175.656 176.300 0.359 0.000 0.993 45 R CA -0.595 55.537 56.100 0.054 0.000 0.931 45 R CB 1.294 31.616 30.300 0.037 0.000 1.206 45 R HN 0.567 nan 8.270 nan 0.000 0.474 46 Y N 1.152 121.594 120.300 0.237 0.000 3.147 46 Y HA 0.340 4.890 4.550 0.000 0.000 0.153 46 Y C 0.247 176.202 175.900 0.091 0.000 0.875 46 Y CA 0.272 58.483 58.100 0.184 0.000 1.849 46 Y CB 0.502 39.061 38.460 0.164 0.000 1.322 46 Y HN 0.347 nan 8.280 nan 0.000 0.348 47 R N 0.919 121.179 120.500 -0.400 0.000 3.534 47 R HA 0.345 4.685 4.340 0.000 0.000 0.312 47 R C 0.573 176.783 176.300 -0.150 0.000 1.419 47 R CA 0.522 56.374 56.100 -0.414 0.000 1.262 47 R CB -0.164 29.775 30.300 -0.601 0.000 1.437 47 R HN 0.893 nan 8.270 nan 0.000 0.627 48 G N 0.542 109.309 108.800 -0.055 0.000 2.304 48 G HA2 -0.348 3.612 3.960 0.000 0.000 0.252 48 G HA3 -0.348 3.612 3.960 0.000 0.000 0.252 48 G C 0.299 175.208 174.900 0.015 0.000 1.014 48 G CA -0.145 44.945 45.100 -0.016 0.000 0.619 48 G HN 0.407 nan 8.290 nan 0.000 0.525 49 R N 1.992 122.513 120.500 0.036 0.000 2.221 49 R HA 0.418 4.758 4.340 0.000 0.000 0.327 49 R C 0.603 176.994 176.300 0.151 0.000 1.033 49 R CA 0.015 56.161 56.100 0.077 0.000 0.887 49 R CB 0.327 30.673 30.300 0.078 0.000 1.057 49 R HN 0.690 nan 8.270 nan 0.000 0.455 50 E N 4.177 124.443 120.200 0.110 0.000 2.313 50 E HA 0.182 4.532 4.350 0.000 0.000 0.272 50 E C -1.103 175.595 176.600 0.163 0.000 1.038 50 E CA -0.621 55.830 56.400 0.086 0.000 0.863 50 E CB 0.881 30.580 29.700 -0.001 0.000 1.060 50 E HN 0.523 nan 8.360 nan 0.000 0.402 51 Y N -0.339 119.987 120.300 0.043 0.000 2.665 51 Y HA 0.690 5.240 4.550 -0.000 0.000 0.336 51 Y C -1.048 174.865 175.900 0.022 0.000 1.085 51 Y CA -1.757 56.362 58.100 0.033 0.000 1.096 51 Y CB 1.080 39.562 38.460 0.036 0.000 1.301 51 Y HN 0.377 nan 8.280 nan 0.000 0.493 52 I N 2.195 122.856 120.570 0.151 0.000 2.439 52 I HA 0.402 4.572 4.170 0.000 0.000 0.285 52 I C -1.112 175.073 176.117 0.114 0.000 1.021 52 I CA -1.057 60.271 61.300 0.048 0.000 1.091 52 I CB 1.874 39.896 38.000 0.037 0.000 1.242 52 I HN 0.413 nan 8.210 nan 0.000 0.439 53 V N 5.422 125.380 119.914 0.073 0.000 2.432 53 V HA 0.046 4.166 4.120 0.000 0.000 0.271 53 V C 0.794 176.914 176.094 0.044 0.000 1.046 53 V CA 0.038 62.390 62.300 0.087 0.000 0.945 53 V CB 1.216 33.089 31.823 0.084 0.000 0.992 53 V HN 0.767 nan 8.190 nan 0.000 0.471 54 D N 3.998 124.425 120.400 0.044 0.000 2.146 54 D HA 0.014 4.654 4.640 0.000 0.000 0.209 54 D C 0.599 176.914 176.300 0.025 0.000 0.973 54 D CA 1.097 55.115 54.000 0.030 0.000 0.860 54 D CB 0.261 41.078 40.800 0.029 0.000 1.015 54 D HN 0.450 nan 8.370 nan 0.000 0.465 55 L N 1.853 123.092 121.223 0.026 0.000 2.272 55 L HA 0.279 4.619 4.340 0.000 0.000 0.289 55 L C -0.300 176.583 176.870 0.022 0.000 1.032 55 L CA -0.672 54.181 54.840 0.022 0.000 0.810 55 L CB 1.990 44.061 42.059 0.020 0.000 1.205 55 L HN -0.004 nan 8.230 nan 0.000 0.422 56 I N 4.715 125.296 120.570 0.018 0.000 2.460 56 I HA 0.400 4.570 4.170 0.000 0.000 0.298 56 I C -2.113 174.012 176.117 0.014 0.000 0.989 56 I CA -3.045 58.264 61.300 0.016 0.000 1.173 56 I CB 1.408 39.415 38.000 0.011 0.000 1.338 56 I HN 0.237 nan 8.210 nan 0.000 0.456 57 P HA 0.100 nan 4.420 nan 0.000 0.262 57 P C -0.534 176.772 177.300 0.009 0.000 1.182 57 P CA 0.266 63.372 63.100 0.011 0.000 0.761 57 P CB 0.540 32.246 31.700 0.009 0.000 0.795 58 K N 1.540 121.945 120.400 0.009 0.000 2.439 58 K HA 0.635 4.955 4.320 0.000 0.000 0.260 58 K C -1.063 175.541 176.600 0.007 0.000 1.032 58 K CA -0.995 55.297 56.287 0.007 0.000 0.882 58 K CB 1.794 34.299 32.500 0.009 0.000 1.420 58 K HN 0.031 nan 8.250 nan 0.000 0.455 59 V N 1.368 121.284 119.914 0.003 0.000 2.495 59 V HA 0.328 4.448 4.120 0.000 0.000 0.298 59 V C -0.247 175.849 176.094 0.003 0.000 1.031 59 V CA -0.879 61.423 62.300 0.004 0.000 0.871 59 V CB 1.818 33.641 31.823 0.001 0.000 0.988 59 V HN 0.546 nan 8.190 nan 0.000 0.432 60 K N 5.381 125.787 120.400 0.010 0.000 2.234 60 K HA 0.600 4.920 4.320 0.000 0.000 0.277 60 K C -1.095 175.510 176.600 0.008 0.000 1.038 60 K CA -0.437 55.858 56.287 0.014 0.000 0.888 60 K CB 0.834 33.352 32.500 0.030 0.000 1.091 60 K HN 0.606 nan 8.250 nan 0.000 0.467 61 I N 3.787 124.356 120.570 -0.001 0.000 2.377 61 I HA 0.228 4.398 4.170 0.000 0.000 0.293 61 I C -0.388 175.729 176.117 -0.000 0.000 0.987 61 I CA -0.665 60.634 61.300 -0.002 0.000 1.185 61 I CB 1.818 39.811 38.000 -0.012 0.000 1.341 61 I HN 0.565 nan 8.210 nan 0.000 0.455 62 E N 7.360 127.564 120.200 0.006 0.000 2.199 62 E HA 0.610 4.960 4.350 0.000 0.000 0.265 62 E C -1.347 175.255 176.600 0.003 0.000 0.882 62 E CA -0.679 55.727 56.400 0.009 0.000 0.759 62 E CB 2.391 32.102 29.700 0.018 0.000 1.148 62 E HN 0.423 nan 8.360 nan 0.000 0.412 63 L N -0.059 121.159 121.223 -0.007 0.000 2.409 63 L HA 0.698 5.038 4.340 0.000 0.000 0.272 63 L C -0.736 176.128 176.870 -0.010 0.000 0.980 63 L CA -1.343 53.493 54.840 -0.008 0.000 0.826 63 L CB 1.375 43.419 42.059 -0.024 0.000 1.268 63 L HN 0.174 nan 8.230 nan 0.000 0.407 64 V N 3.847 123.766 119.914 0.008 0.000 2.383 64 V HA 0.606 4.726 4.120 0.000 0.000 0.275 64 V C 0.347 176.453 176.094 0.020 0.000 1.036 64 V CA -0.323 61.983 62.300 0.010 0.000 0.889 64 V CB 1.583 33.416 31.823 0.016 0.000 0.985 64 V HN 0.668 nan 8.190 nan 0.000 0.459 65 V N 2.240 122.160 119.914 0.010 0.000 3.130 65 V HA 0.636 4.756 4.120 0.000 0.000 0.310 65 V C -0.317 175.795 176.094 0.029 0.000 1.158 65 V CA -1.505 60.812 62.300 0.029 0.000 1.029 65 V CB 1.921 33.736 31.823 -0.014 0.000 1.057 65 V HN 0.685 nan 8.190 nan 0.000 0.436 66 K N 0.985 121.415 120.400 0.050 0.000 2.448 66 K HA 0.058 4.378 4.320 0.000 0.000 0.278 66 K C 1.133 177.749 176.600 0.027 0.000 1.009 66 K CA 0.575 56.886 56.287 0.040 0.000 0.995 66 K CB 0.851 33.381 32.500 0.051 0.000 0.917 66 K HN 0.952 nan 8.250 nan 0.000 0.481 67 E N 3.009 123.220 120.200 0.018 0.000 2.147 67 E HA -0.284 4.066 4.350 0.000 0.000 0.199 67 E C 1.494 178.102 176.600 0.013 0.000 1.005 67 E CA 1.874 58.281 56.400 0.011 0.000 0.810 67 E CB 0.176 29.883 29.700 0.011 0.000 0.736 67 E HN 0.680 nan 8.360 nan 0.000 0.460 68 E N -0.192 120.022 120.200 0.023 0.000 2.265 68 E HA -0.209 4.141 4.350 0.000 0.000 0.196 68 E C 0.919 177.542 176.600 0.038 0.000 0.996 68 E CA 1.289 57.706 56.400 0.028 0.000 0.832 68 E CB -0.027 29.692 29.700 0.032 0.000 0.756 68 E HN 0.258 nan 8.360 nan 0.000 0.491 69 D N 0.715 121.143 120.400 0.046 0.000 2.350 69 D HA 0.029 4.669 4.640 0.000 0.000 0.213 69 D C 1.903 178.175 176.300 -0.046 0.000 1.031 69 D CA 0.127 54.162 54.000 0.058 0.000 0.861 69 D CB 0.627 41.522 40.800 0.157 0.000 0.926 69 D HN 0.085 nan 8.370 nan 0.000 0.520 70 V N 1.354 121.242 119.914 -0.043 0.000 2.287 70 V HA -0.235 3.885 4.120 0.000 0.000 0.248 70 V C 1.941 177.994 176.094 -0.068 0.000 1.053 70 V CA 1.680 63.938 62.300 -0.070 0.000 1.027 70 V CB -0.271 31.529 31.823 -0.037 0.000 0.646 70 V HN 0.072 nan 8.190 nan 0.000 0.447 71 D N 0.015 120.394 120.400 -0.035 0.000 2.104 71 D HA -0.173 4.467 4.640 0.000 0.000 0.194 71 D C 2.086 178.368 176.300 -0.031 0.000 0.994 71 D CA 1.644 55.628 54.000 -0.026 0.000 0.830 71 D CB -0.467 40.329 40.800 -0.007 0.000 0.959 71 D HN 0.447 nan 8.370 nan 0.000 0.452 72 N N 0.267 118.957 118.700 -0.018 0.000 2.084 72 N HA -0.133 4.607 4.740 0.000 0.000 0.190 72 N C 1.742 177.213 175.510 -0.065 0.000 1.030 72 N CA 0.968 54.020 53.050 0.004 0.000 0.849 72 N CB -0.244 38.299 38.487 0.094 0.000 1.012 72 N HN -0.041 nan 8.380 nan 0.000 0.423 73 V N 1.052 120.842 119.914 -0.207 0.000 2.287 73 V HA -0.219 3.901 4.120 0.000 0.000 0.248 73 V C 2.315 178.314 176.094 -0.158 0.000 1.053 73 V CA 1.545 63.658 62.300 -0.311 0.000 1.027 73 V CB -0.498 31.061 31.823 -0.439 0.000 0.646 73 V HN 0.354 nan 8.190 nan 0.000 0.447 74 I N -0.108 120.392 120.570 -0.117 0.000 2.226 74 I HA -0.232 3.938 4.170 0.000 0.000 0.245 74 I C 2.346 178.427 176.117 -0.061 0.000 1.100 74 I CA 1.603 62.853 61.300 -0.084 0.000 1.374 74 I CB -0.506 37.454 38.000 -0.068 0.000 1.057 74 I HN 0.338 nan 8.210 nan 0.000 0.413 75 D N 1.034 121.408 120.400 -0.044 0.000 2.097 75 D HA -0.154 4.486 4.640 0.000 0.000 0.195 75 D C 2.265 178.553 176.300 -0.020 0.000 0.989 75 D CA 1.401 55.386 54.000 -0.025 0.000 0.827 75 D CB -0.208 40.586 40.800 -0.010 0.000 0.966 75 D HN 0.317 nan 8.370 nan 0.000 0.456 76 I N 0.794 121.355 120.570 -0.016 0.000 2.163 76 I HA -0.264 3.906 4.170 0.000 0.000 0.243 76 I C 2.470 178.577 176.117 -0.017 0.000 1.085 76 I CA 0.860 62.159 61.300 -0.002 0.000 1.347 76 I CB -0.191 37.822 38.000 0.021 0.000 1.044 76 I HN -0.022 nan 8.210 nan 0.000 0.408 77 I N -0.058 120.489 120.570 -0.039 0.000 2.179 77 I HA -0.336 3.834 4.170 0.000 0.000 0.242 77 I C 2.718 178.810 176.117 -0.041 0.000 1.088 77 I CA 1.279 62.553 61.300 -0.044 0.000 1.357 77 I CB -0.429 37.531 38.000 -0.067 0.000 1.051 77 I HN 0.371 nan 8.210 nan 0.000 0.409 78 C N 0.645 119.918 119.300 -0.044 0.000 2.432 78 C HA -0.159 4.301 4.460 0.000 0.000 0.277 78 C C 2.706 177.680 174.990 -0.028 0.000 1.249 78 C CA 0.941 59.935 59.018 -0.040 0.000 1.725 78 C CB -1.035 26.681 27.740 -0.040 0.000 2.028 78 C HN 0.487 nan 8.230 nan 0.000 0.477 79 E N 0.683 120.871 120.200 -0.020 0.000 2.077 79 E HA -0.173 4.177 4.350 0.000 0.000 0.193 79 E C 1.562 178.156 176.600 -0.011 0.000 0.989 79 E CA 1.435 57.827 56.400 -0.013 0.000 0.800 79 E CB -0.154 29.542 29.700 -0.006 0.000 0.746 79 E HN 0.696 nan 8.360 nan 0.000 0.452 80 N N -0.689 118.004 118.700 -0.011 0.000 2.392 80 N HA 0.064 4.804 4.740 0.000 0.000 0.177 80 N C 1.148 176.650 175.510 -0.013 0.000 1.066 80 N CA 0.665 53.710 53.050 -0.008 0.000 0.895 80 N CB 0.473 38.959 38.487 -0.003 0.000 0.988 80 N HN 0.063 nan 8.380 nan 0.000 0.457 81 A N 1.117 123.925 122.820 -0.020 0.000 2.095 81 A HA 0.060 4.380 4.320 0.000 0.000 0.212 81 A C 0.923 178.493 177.584 -0.023 0.000 1.162 81 A CA -0.101 51.922 52.037 -0.024 0.000 0.753 81 A CB -0.137 18.842 19.000 -0.034 0.000 0.840 81 A HN 0.280 nan 8.150 nan 0.000 0.468 82 R N 0.119 120.605 120.500 -0.023 0.000 2.641 82 R HA 0.354 4.694 4.340 0.000 0.000 0.269 82 R C 0.404 176.695 176.300 -0.016 0.000 1.074 82 R CA 0.800 56.887 56.100 -0.021 0.000 1.133 82 R CB 0.119 30.406 30.300 -0.021 0.000 1.029 82 R HN 0.131 nan 8.270 nan 0.000 0.488 83 T N -2.414 112.131 114.554 -0.015 0.000 2.986 83 T HA 0.259 4.609 4.350 0.000 0.000 0.264 83 T C 1.224 175.917 174.700 -0.011 0.000 0.964 83 T CA 0.177 62.270 62.100 -0.012 0.000 0.895 83 T CB 0.466 69.327 68.868 -0.011 0.000 1.163 83 T HN 0.952 nan 8.240 nan 0.000 0.517 84 G N 1.471 110.264 108.800 -0.013 0.000 2.176 84 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 84 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 84 G C -0.267 174.626 174.900 -0.011 0.000 0.979 84 G CA -0.055 45.038 45.100 -0.011 0.000 0.641 84 G HN 0.713 nan 8.290 nan 0.000 0.530 85 N N 1.215 119.907 118.700 -0.012 0.000 2.370 85 N HA 0.597 5.337 4.740 0.000 0.000 0.303 85 N C -2.738 172.764 175.510 -0.013 0.000 1.103 85 N CA -1.652 51.392 53.050 -0.012 0.000 0.848 85 N CB 1.481 39.961 38.487 -0.011 0.000 1.235 85 N HN -0.047 nan 8.380 nan 0.000 0.496 86 P HA 0.045 nan 4.420 nan 0.000 0.263 86 P C 0.634 177.927 177.300 -0.011 0.000 1.175 86 P CA 0.972 64.066 63.100 -0.011 0.000 0.761 86 P CB 0.367 32.061 31.700 -0.009 0.000 0.794 87 G N 2.652 111.445 108.800 -0.012 0.000 2.148 87 G HA2 -0.193 3.767 3.960 0.000 0.000 0.203 87 G HA3 -0.193 3.767 3.960 0.000 0.000 0.203 87 G C 0.783 175.672 174.900 -0.018 0.000 0.993 87 G CA -0.007 45.086 45.100 -0.012 0.000 0.661 87 G HN 0.438 nan 8.290 nan 0.000 0.518 88 D N 0.588 120.974 120.400 -0.023 0.000 2.264 88 D HA 0.375 5.015 4.640 0.000 0.000 0.208 88 D C 1.746 178.021 176.300 -0.042 0.000 0.966 88 D CA 2.497 56.480 54.000 -0.029 0.000 0.864 88 D CB 0.067 40.850 40.800 -0.029 0.000 0.933 88 D HN 1.686 nan 8.370 nan 0.000 0.499 89 G N -0.598 108.173 108.800 -0.049 0.000 2.384 89 G HA2 -0.042 3.918 3.960 0.000 0.000 0.668 89 G HA3 -0.042 3.918 3.960 0.000 0.000 0.668 89 G C -1.150 173.678 174.900 -0.119 0.000 1.280 89 G CA -0.869 44.187 45.100 -0.074 0.000 0.992 89 G HN 0.069 nan 8.290 nan 0.000 0.512 90 K N -0.871 119.405 120.400 -0.206 0.000 2.508 90 K HA 0.699 5.019 4.320 0.000 0.000 0.260 90 K C -0.872 175.379 176.600 -0.581 0.000 0.949 90 K CA -0.875 55.194 56.287 -0.363 0.000 0.834 90 K CB 2.623 34.887 32.500 -0.394 0.000 1.365 90 K HN 0.488 nan 8.250 nan 0.000 0.437 91 I N 1.943 122.149 120.570 -0.606 0.000 2.509 91 I HA 0.436 4.606 4.170 0.000 0.000 0.293 91 I C -1.123 174.629 176.117 -0.610 0.000 1.020 91 I CA -0.858 60.136 61.300 -0.510 0.000 1.088 91 I CB 1.002 38.860 38.000 -0.236 0.000 1.267 91 I HN 0.336 nan 8.210 nan 0.000 0.430 92 F N 4.729 124.668 119.950 -0.019 0.000 2.520 92 F HA 0.568 5.095 4.527 -0.000 0.000 0.322 92 F C -0.127 175.661 175.800 -0.020 0.000 1.103 92 F CA -1.095 56.895 58.000 -0.017 0.000 0.926 92 F CB 1.806 40.798 39.000 -0.013 0.000 1.154 92 F HN -0.055 nan 8.300 nan 0.000 0.453 93 V N 4.731 124.746 119.914 0.168 0.000 2.417 93 V HA 0.496 4.616 4.120 0.000 0.000 0.291 93 V C -0.119 176.019 176.094 0.073 0.000 1.024 93 V CA -0.635 61.714 62.300 0.082 0.000 0.861 93 V CB 1.566 33.413 31.823 0.040 0.000 0.985 93 V HN 0.562 nan 8.190 nan 0.000 0.436 94 I N 6.918 127.520 120.570 0.053 0.000 2.465 94 I HA 0.431 4.601 4.170 0.000 0.000 0.291 94 I C -2.385 173.743 176.117 0.018 0.000 1.014 94 I CA -2.207 59.112 61.300 0.031 0.000 1.093 94 I CB 2.896 40.914 38.000 0.030 0.000 1.267 94 I HN 0.410 nan 8.210 nan 0.000 0.431 95 P HA 0.108 nan 4.420 nan 0.000 0.271 95 P C -0.745 176.560 177.300 0.007 0.000 1.216 95 P CA -0.081 63.024 63.100 0.008 0.000 0.771 95 P CB 1.110 32.813 31.700 0.005 0.000 0.864 96 V N 4.193 124.112 119.914 0.008 0.000 2.409 96 V HA 0.161 4.281 4.120 0.000 0.000 0.291 96 V C 1.302 177.401 176.094 0.007 0.000 1.020 96 V CA -0.136 62.168 62.300 0.008 0.000 0.848 96 V CB 1.228 33.056 31.823 0.009 0.000 0.990 96 V HN 0.524 nan 8.190 nan 0.000 0.430 97 E N 3.157 123.360 120.200 0.005 0.000 2.318 97 E HA 0.133 4.483 4.350 0.000 0.000 0.193 97 E C 0.738 177.341 176.600 0.006 0.000 0.998 97 E CA 0.279 56.682 56.400 0.005 0.000 0.859 97 E CB 0.641 30.343 29.700 0.003 0.000 0.812 97 E HN 0.503 nan 8.360 nan 0.000 0.492 98 R N -0.022 120.482 120.500 0.006 0.000 2.594 98 R HA 0.337 4.677 4.340 0.000 0.000 0.265 98 R C -2.040 174.264 176.300 0.008 0.000 1.070 98 R CA -0.394 55.710 56.100 0.007 0.000 0.909 98 R CB 1.920 32.223 30.300 0.005 0.000 1.243 98 R HN -0.159 nan 8.270 nan 0.000 0.455 99 V N 4.010 123.930 119.914 0.009 0.000 2.531 99 V HA 0.595 4.715 4.120 0.000 0.000 0.301 99 V C -0.910 175.190 176.094 0.009 0.000 1.034 99 V CA -0.731 61.575 62.300 0.010 0.000 0.865 99 V CB 1.979 33.810 31.823 0.013 0.000 0.995 99 V HN 0.501 nan 8.190 nan 0.000 0.424 100 V N 4.433 124.352 119.914 0.009 0.000 2.638 100 V HA 0.525 4.645 4.120 0.000 0.000 0.306 100 V C -0.023 176.076 176.094 0.008 0.000 1.052 100 V CA -0.846 61.459 62.300 0.008 0.000 0.885 100 V CB 2.083 33.909 31.823 0.006 0.000 0.999 100 V HN 0.865 nan 8.190 nan 0.000 0.424 101 R N 2.690 123.194 120.500 0.008 0.000 2.298 101 R HA 0.400 4.740 4.340 0.000 0.000 0.310 101 R C 0.682 176.986 176.300 0.006 0.000 1.068 101 R CA -0.233 55.871 56.100 0.008 0.000 0.957 101 R CB 1.504 31.808 30.300 0.008 0.000 1.003 101 R HN 0.619 nan 8.270 nan 0.000 0.454 102 V N 5.224 125.141 119.914 0.006 0.000 2.332 102 V HA -0.270 3.850 4.120 0.000 0.000 0.248 102 V C 2.482 178.579 176.094 0.005 0.000 1.055 102 V CA 2.192 64.495 62.300 0.005 0.000 1.038 102 V CB -0.603 31.223 31.823 0.005 0.000 0.651 102 V HN 0.786 nan 8.190 nan 0.000 0.450 103 R N 0.332 120.835 120.500 0.005 0.000 2.073 103 R HA -0.148 4.192 4.340 0.000 0.000 0.234 103 R C 2.064 178.366 176.300 0.004 0.000 1.134 103 R CA 2.075 58.177 56.100 0.004 0.000 0.952 103 R CB -0.220 30.082 30.300 0.004 0.000 0.850 103 R HN 0.672 nan 8.270 nan 0.000 0.433 104 T N -2.650 111.907 114.554 0.004 0.000 3.044 104 T HA 0.263 4.613 4.350 0.000 0.000 0.260 104 T C 0.342 175.044 174.700 0.004 0.000 1.019 104 T CA -0.449 61.653 62.100 0.004 0.000 0.921 104 T CB 0.529 69.399 68.868 0.004 0.000 1.053 104 T HN 0.114 nan 8.240 nan 0.000 0.533 105 K N 0.506 120.908 120.400 0.004 0.000 3.274 105 K HA -0.187 4.133 4.320 0.000 0.000 0.305 105 K C 0.029 176.631 176.600 0.005 0.000 1.225 105 K CA 0.725 57.015 56.287 0.004 0.000 0.904 105 K CB -1.673 30.829 32.500 0.003 0.000 1.227 105 K HN 0.709 nan 8.250 nan 0.000 0.453 106 E N 0.853 121.056 120.200 0.005 0.000 2.415 106 E HA 0.040 4.390 4.350 0.000 0.000 0.262 106 E C 0.134 176.738 176.600 0.006 0.000 1.038 106 E CA 0.431 56.834 56.400 0.005 0.000 0.921 106 E CB 0.584 30.288 29.700 0.006 0.000 0.950 106 E HN 0.097 nan 8.360 nan 0.000 0.438 107 E N 0.929 121.133 120.200 0.006 0.000 2.355 107 E HA 0.482 4.832 4.350 0.000 0.000 0.261 107 E C 0.359 176.965 176.600 0.008 0.000 0.943 107 E CA -0.591 55.814 56.400 0.007 0.000 0.806 107 E CB 1.565 31.269 29.700 0.006 0.000 1.286 107 E HN 0.715 nan 8.360 nan 0.000 0.424 108 G N 1.516 110.321 108.800 0.010 0.000 2.582 108 G HA2 -0.464 3.496 3.960 0.000 0.000 0.288 108 G HA3 -0.464 3.496 3.960 0.000 0.000 0.288 108 G C 0.877 175.785 174.900 0.013 0.000 1.247 108 G CA 1.030 46.137 45.100 0.011 0.000 0.972 108 G HN 0.676 nan 8.290 nan 0.000 0.557 109 K N -0.258 120.150 120.400 0.014 0.000 2.081 109 K HA -0.291 4.029 4.320 0.000 0.000 0.222 109 K C 2.352 178.960 176.600 0.013 0.000 1.055 109 K CA 3.063 59.358 56.287 0.015 0.000 0.954 109 K CB -0.456 32.051 32.500 0.012 0.000 0.732 109 K HN 0.542 nan 8.250 nan 0.000 0.458 110 E N -0.216 119.991 120.200 0.010 0.000 2.077 110 E HA -0.104 4.246 4.350 0.000 0.000 0.193 110 E C 1.920 178.526 176.600 0.010 0.000 0.989 110 E CA 1.425 57.830 56.400 0.009 0.000 0.800 110 E CB -0.434 29.270 29.700 0.007 0.000 0.746 110 E HN 0.508 nan 8.360 nan 0.000 0.452 111 A N 0.239 123.066 122.820 0.011 0.000 2.070 111 A HA -0.086 4.234 4.320 0.000 0.000 0.220 111 A C 0.571 178.164 177.584 0.015 0.000 1.159 111 A CA 0.634 52.678 52.037 0.012 0.000 0.656 111 A CB -0.348 18.659 19.000 0.012 0.000 0.800 111 A HN 0.127 nan 8.150 nan 0.000 0.453 112 L N 1.754 122.988 121.223 0.018 0.000 2.312 112 L HA 0.341 4.681 4.340 0.000 0.000 0.287 112 L C 0.475 177.356 176.870 0.018 0.000 1.091 112 L CA -0.371 54.483 54.840 0.024 0.000 0.846 112 L CB -0.057 42.022 42.059 0.034 0.000 1.219 112 L HN 0.441 nan 8.230 nan 0.000 0.439 113 L N 0.000 121.232 121.223 0.015 0.000 2.949 113 L HA 0.000 4.340 4.340 0.000 0.000 0.249 113 L CA 0.000 54.845 54.840 0.008 0.000 0.813 113 L CB 0.000 42.063 42.059 0.007 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502