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 1hjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIILGIDPGS RVTGYGVIRQ VGRQLSYLGS GCIRTKVDDL PSRLKLIYAG DATA SEQUENCE VTEIITQFQP DYFAIEQVFM AKNADSALKL GQARGVAIVA AVNQELPVFE DATA SEQUENCE YAARQVKQTV VGIGSAEKSQ VQHMVRTLLK LPANPQADAA DALAIAITHC DATA SEQUENCE HVSQNAMQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.646 177.584 0.104 0.000 1.274 1 A CA 0.000 52.109 52.037 0.119 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 I N 2.195 122.837 120.570 0.120 0.000 2.500 2 I HA 0.495 4.704 4.170 0.064 0.000 0.286 2 I C -1.599 174.589 176.117 0.118 0.000 1.063 2 I CA -0.753 60.596 61.300 0.081 0.000 1.062 2 I CB 1.820 39.847 38.000 0.046 0.000 1.223 2 I HN 0.199 nan 8.210 nan 0.000 0.435 3 I N 6.711 127.330 120.570 0.083 0.000 2.493 3 I HA 0.543 4.752 4.170 0.064 0.000 0.298 3 I C -0.651 175.446 176.117 -0.033 0.000 0.998 3 I CA -0.786 60.544 61.300 0.050 0.000 1.137 3 I CB 1.779 39.789 38.000 0.017 0.000 1.310 3 I HN 0.369 nan 8.210 nan 0.000 0.445 4 L N 4.367 125.550 121.223 -0.066 0.000 2.404 4 L HA 0.904 5.283 4.340 0.064 0.000 0.272 4 L C -0.286 176.394 176.870 -0.316 0.000 0.980 4 L CA 0.117 54.864 54.840 -0.154 0.000 0.836 4 L CB 1.571 43.580 42.059 -0.083 0.000 1.238 4 L HN 0.713 nan 8.230 nan 0.000 0.408 5 G N 4.737 113.384 108.800 -0.254 0.000 2.379 5 G HA2 0.631 4.629 3.960 0.064 0.000 0.327 5 G HA3 0.631 4.629 3.960 0.064 0.000 0.327 5 G C -1.449 173.297 174.900 -0.256 0.000 1.145 5 G CA -0.405 44.541 45.100 -0.255 0.000 0.905 5 G HN 0.627 nan 8.290 nan 0.000 0.466 6 I N 0.595 121.001 120.570 -0.274 0.000 2.740 6 I HA 0.481 4.690 4.170 0.064 0.000 0.303 6 I C -1.230 174.898 176.117 0.019 0.000 1.044 6 I CA -0.891 60.356 61.300 -0.089 0.000 1.064 6 I CB 2.806 40.784 38.000 -0.037 0.000 1.249 6 I HN 0.334 nan 8.210 nan 0.000 0.433 7 D N 6.857 127.294 120.400 0.060 0.000 2.634 7 D HA 0.383 5.062 4.640 0.064 0.000 0.318 7 D C -2.517 173.834 176.300 0.084 0.000 1.226 7 D CA -1.726 52.312 54.000 0.065 0.000 0.899 7 D CB 0.551 41.375 40.800 0.040 0.000 1.025 7 D HN 0.104 nan 8.370 nan 0.000 0.501 8 P HA 0.252 nan 4.420 nan 0.000 0.261 8 P C -0.087 177.261 177.300 0.079 0.000 1.183 8 P CA 0.086 63.247 63.100 0.102 0.000 0.761 8 P CB 0.982 32.752 31.700 0.116 0.000 0.785 9 G N 1.183 110.027 108.800 0.073 0.000 2.740 9 G HA2 0.359 4.358 3.960 0.064 0.000 0.296 9 G HA3 0.359 4.358 3.960 0.064 0.000 0.296 9 G C 0.895 175.829 174.900 0.055 0.000 1.439 9 G CA -0.254 44.881 45.100 0.057 0.000 1.066 9 G HN 0.379 nan 8.290 nan 0.000 0.527 10 S N 2.173 117.901 115.700 0.047 0.000 2.372 10 S HA -0.242 4.267 4.470 0.064 0.000 0.227 10 S C 2.013 176.639 174.600 0.043 0.000 1.044 10 S CA 1.477 59.703 58.200 0.043 0.000 1.050 10 S CB -0.182 63.039 63.200 0.035 0.000 0.901 10 S HN 0.609 nan 8.310 nan 0.000 0.447 11 R N -0.174 120.350 120.500 0.039 0.000 2.090 11 R HA 0.454 4.832 4.340 0.064 0.000 0.219 11 R C 0.371 176.698 176.300 0.045 0.000 1.100 11 R CA 0.698 56.821 56.100 0.038 0.000 0.991 11 R CB -0.046 30.272 30.300 0.031 0.000 0.893 11 R HN 0.370 nan 8.270 nan 0.000 0.443 12 V N 0.541 120.484 119.914 0.049 0.000 2.962 12 V HA 0.402 4.560 4.120 0.064 0.000 0.313 12 V C -1.428 174.708 176.094 0.070 0.000 1.099 12 V CA -0.478 61.857 62.300 0.058 0.000 0.971 12 V CB 2.521 34.373 31.823 0.048 0.000 1.028 12 V HN 0.168 nan 8.190 nan 0.000 0.430 13 T N 3.918 118.528 114.554 0.092 0.000 3.066 13 T HA 0.566 4.954 4.350 0.064 0.000 0.318 13 T C -0.064 174.726 174.700 0.150 0.000 0.979 13 T CA -0.111 62.057 62.100 0.113 0.000 1.025 13 T CB 1.139 70.086 68.868 0.132 0.000 1.002 13 T HN 1.053 nan 8.240 nan 0.000 0.453 14 G N 2.056 110.916 108.800 0.099 0.000 2.448 14 G HA2 0.643 4.642 3.960 0.064 0.000 0.285 14 G HA3 0.643 4.642 3.960 0.064 0.000 0.285 14 G C -1.019 173.941 174.900 0.101 0.000 1.176 14 G CA -0.657 44.471 45.100 0.047 0.000 0.852 14 G HN 0.709 nan 8.290 nan 0.000 0.530 15 Y N -1.299 118.995 120.300 -0.010 0.000 2.605 15 Y HA 0.821 5.409 4.550 0.063 0.000 0.343 15 Y C -0.019 175.837 175.900 -0.074 0.000 1.036 15 Y CA -1.866 56.202 58.100 -0.053 0.000 1.065 15 Y CB 1.768 40.206 38.460 -0.037 0.000 1.288 15 Y HN 0.834 nan 8.280 nan 0.000 0.481 16 G N 0.787 109.574 108.800 -0.022 0.000 2.684 16 G HA2 0.489 4.487 3.960 0.064 0.000 0.289 16 G HA3 0.489 4.487 3.960 0.064 0.000 0.289 16 G C -2.298 172.528 174.900 -0.124 0.000 1.416 16 G CA -0.653 44.381 45.100 -0.110 0.000 1.235 16 G HN 1.066 nan 8.290 nan 0.000 0.576 17 V N 4.249 124.010 119.914 -0.254 0.000 2.581 17 V HA 0.917 5.075 4.120 0.064 0.000 0.303 17 V C -0.216 175.724 176.094 -0.257 0.000 1.041 17 V CA -0.809 61.306 62.300 -0.308 0.000 0.907 17 V CB 1.329 32.838 31.823 -0.523 0.000 0.994 17 V HN 0.943 nan 8.190 nan 0.000 0.442 18 I N 2.992 123.481 120.570 -0.135 0.000 3.074 18 I HA 0.710 4.918 4.170 0.064 0.000 0.310 18 I C -0.872 175.224 176.117 -0.034 0.000 1.153 18 I CA -1.233 60.031 61.300 -0.059 0.000 0.993 18 I CB 2.278 40.282 38.000 0.007 0.000 1.237 18 I HN 0.730 nan 8.210 nan 0.000 0.443 19 R N 2.817 123.314 120.500 -0.006 0.000 2.480 19 R HA 0.344 4.722 4.340 0.064 0.000 0.306 19 R C -1.160 175.154 176.300 0.023 0.000 0.958 19 R CA -0.562 55.547 56.100 0.016 0.000 0.861 19 R CB 1.626 31.937 30.300 0.018 0.000 1.171 19 R HN 0.820 nan 8.270 nan 0.000 0.445 20 Q N 4.780 124.598 119.800 0.031 0.000 2.398 20 Q HA 0.245 4.623 4.340 0.064 0.000 0.251 20 Q C -1.621 174.391 176.000 0.019 0.000 0.999 20 Q CA -0.374 55.440 55.803 0.018 0.000 0.874 20 Q CB 1.604 30.352 28.738 0.017 0.000 1.215 20 Q HN 0.408 nan 8.270 nan 0.000 0.470 21 V N 5.071 124.992 119.914 0.010 0.000 2.305 21 V HA 0.428 4.587 4.120 0.064 0.000 0.275 21 V C 0.853 176.948 176.094 0.002 0.000 1.020 21 V CA 0.736 63.044 62.300 0.013 0.000 0.811 21 V CB 0.702 32.535 31.823 0.017 0.000 1.031 21 V HN 1.092 nan 8.190 nan 0.000 0.439 22 G N 5.261 114.061 108.800 -0.001 0.000 5.155 22 G HA2 -0.246 3.753 3.960 0.064 0.000 0.239 22 G HA3 -0.246 3.753 3.960 0.064 0.000 0.239 22 G C 0.808 175.691 174.900 -0.028 0.000 1.409 22 G CA 0.587 45.681 45.100 -0.011 0.000 0.927 22 G HN 0.546 nan 8.290 nan 0.000 0.710 23 R N -0.058 120.423 120.500 -0.031 0.000 2.395 23 R HA 0.170 4.548 4.340 0.064 0.000 0.280 23 R C 0.325 176.603 176.300 -0.037 0.000 0.742 23 R CA 0.473 56.543 56.100 -0.050 0.000 0.969 23 R CB 0.088 30.355 30.300 -0.055 0.000 1.679 23 R HN 0.565 nan 8.270 nan 0.000 0.480 24 Q N 1.469 121.256 119.800 -0.021 0.000 2.294 24 Q HA 0.375 4.754 4.340 0.064 0.000 0.257 24 Q C -1.112 174.885 176.000 -0.005 0.000 0.955 24 Q CA -0.123 55.674 55.803 -0.010 0.000 0.936 24 Q CB 0.940 29.677 28.738 -0.002 0.000 1.188 24 Q HN 0.066 nan 8.270 nan 0.000 0.420 25 L N 3.296 124.517 121.223 -0.002 0.000 2.295 25 L HA 0.676 5.055 4.340 0.064 0.000 0.285 25 L C -0.939 175.946 176.870 0.025 0.000 1.035 25 L CA 0.213 55.057 54.840 0.008 0.000 0.806 25 L CB 1.821 43.882 42.059 0.003 0.000 1.214 25 L HN 0.736 nan 8.230 nan 0.000 0.426 26 S N 3.538 119.260 115.700 0.037 0.000 2.548 26 S HA 0.389 4.898 4.470 0.064 0.000 0.276 26 S C -1.406 173.246 174.600 0.087 0.000 1.129 26 S CA -0.587 57.651 58.200 0.063 0.000 0.931 26 S CB 0.746 63.972 63.200 0.044 0.000 1.068 26 S HN 0.427 nan 8.310 nan 0.000 0.480 27 Y N 5.769 126.053 120.300 -0.026 0.000 2.436 27 Y HA 0.427 5.012 4.550 0.059 0.000 0.343 27 Y C 0.619 176.505 175.900 -0.024 0.000 1.008 27 Y CA -0.250 57.825 58.100 -0.041 0.000 1.241 27 Y CB 0.411 38.847 38.460 -0.040 0.000 1.153 27 Y HN 0.751 nan 8.280 nan 0.000 0.521 28 L N 4.667 125.598 121.223 -0.488 0.000 2.200 28 L HA 0.414 4.793 4.340 0.064 0.000 0.200 28 L C 1.110 177.624 176.870 -0.594 0.000 1.072 28 L CA 0.683 55.294 54.840 -0.382 0.000 0.787 28 L CB -0.259 41.636 42.059 -0.273 0.000 0.957 28 L HN 0.813 nan 8.230 nan 0.000 0.459 29 G N -0.953 107.209 108.800 -1.062 0.000 2.356 29 G HA2 0.432 4.431 3.960 0.064 0.000 0.294 29 G HA3 0.432 4.431 3.960 0.064 0.000 0.294 29 G C -1.592 172.999 174.900 -0.514 0.000 1.423 29 G CA 0.211 44.856 45.100 -0.758 0.000 0.806 29 G HN 0.134 nan 8.290 nan 0.000 0.527 30 S N -1.582 114.022 115.700 -0.161 0.000 2.611 30 S HA 1.003 5.512 4.470 0.064 0.000 0.268 30 S C -0.085 174.246 174.600 -0.448 0.000 1.156 30 S CA 0.486 58.463 58.200 -0.370 0.000 0.817 30 S CB 1.618 64.733 63.200 -0.142 0.000 1.122 30 S HN 2.711 nan 8.310 nan 0.000 0.466 31 G N -0.704 107.473 108.800 -1.039 0.000 2.325 31 G HA2 0.514 4.513 3.960 0.064 0.000 0.295 31 G HA3 0.514 4.513 3.960 0.064 0.000 0.295 31 G C -1.757 172.882 174.900 -0.435 0.000 1.274 31 G CA -0.003 44.817 45.100 -0.466 0.000 0.857 31 G HN 1.408 nan 8.290 nan 0.000 0.499 32 C N 0.508 119.831 119.300 0.040 0.000 2.608 32 C HA 0.705 5.204 4.460 0.064 0.000 0.325 32 C C -0.068 175.056 174.990 0.224 0.000 1.147 32 C CA -0.734 58.365 59.018 0.136 0.000 1.359 32 C CB 0.802 28.571 27.740 0.048 0.000 1.912 32 C HN 0.779 nan 8.230 nan 0.000 0.466 33 I N 3.406 124.113 120.570 0.228 0.000 2.353 33 I HA 0.460 4.669 4.170 0.064 0.000 0.293 33 I C -0.416 175.765 176.117 0.106 0.000 0.992 33 I CA 0.092 61.484 61.300 0.153 0.000 1.268 33 I CB 0.768 38.839 38.000 0.118 0.000 1.387 33 I HN 0.665 nan 8.210 nan 0.000 0.478 34 R N 5.249 125.799 120.500 0.083 0.000 2.391 34 R HA 0.160 4.539 4.340 0.064 0.000 0.310 34 R C 0.415 176.748 176.300 0.055 0.000 1.174 34 R CA -0.213 55.925 56.100 0.063 0.000 1.118 34 R CB 0.327 30.659 30.300 0.053 0.000 1.134 34 R HN 0.655 nan 8.270 nan 0.000 0.524 35 T N 2.305 116.892 114.554 0.055 0.000 3.278 35 T HA 0.015 4.404 4.350 0.064 0.000 0.251 35 T C 0.409 175.134 174.700 0.041 0.000 1.039 35 T CA -0.310 61.820 62.100 0.050 0.000 0.935 35 T CB -0.089 68.812 68.868 0.056 0.000 1.034 35 T HN 0.366 nan 8.240 nan 0.000 0.575 36 K N 2.007 122.430 120.400 0.038 0.000 2.319 36 K HA 0.281 4.640 4.320 0.064 0.000 0.277 36 K C -0.296 176.320 176.600 0.027 0.000 1.111 36 K CA -0.245 56.061 56.287 0.031 0.000 1.093 36 K CB -0.213 32.304 32.500 0.029 0.000 0.910 36 K HN 0.209 nan 8.250 nan 0.000 0.452 37 V N -0.342 119.588 119.914 0.026 0.000 2.950 37 V HA 0.093 4.252 4.120 0.064 0.000 0.295 37 V C -0.013 176.093 176.094 0.020 0.000 1.297 37 V CA -0.965 61.348 62.300 0.022 0.000 0.962 37 V CB 1.893 33.730 31.823 0.022 0.000 1.081 37 V HN 0.552 nan 8.190 nan 0.000 0.432 38 D N 1.997 122.407 120.400 0.016 0.000 2.173 38 D HA -0.160 4.519 4.640 0.064 0.000 0.205 38 D C 0.935 177.243 176.300 0.014 0.000 1.002 38 D CA 2.422 56.430 54.000 0.014 0.000 0.881 38 D CB -0.215 40.592 40.800 0.011 0.000 1.062 38 D HN 1.053 nan 8.370 nan 0.000 0.459 39 D N 1.481 121.888 120.400 0.012 0.000 2.536 39 D HA -0.118 4.561 4.640 0.064 0.000 0.260 39 D C 1.606 177.913 176.300 0.012 0.000 1.270 39 D CA -0.258 53.748 54.000 0.010 0.000 0.934 39 D CB 0.665 41.470 40.800 0.008 0.000 1.129 39 D HN -0.019 nan 8.370 nan 0.000 0.533 40 L N 7.168 128.398 121.223 0.012 0.000 1.978 40 L HA -0.157 4.222 4.340 0.064 0.000 0.218 40 L C -1.039 175.839 176.870 0.013 0.000 1.075 40 L CA 2.063 56.912 54.840 0.014 0.000 0.767 40 L CB -1.958 40.108 42.059 0.012 0.000 0.890 40 L HN 0.365 nan 8.230 nan 0.000 0.434 41 P HA -0.167 nan 4.420 nan 0.000 0.218 41 P C 1.756 179.059 177.300 0.005 0.000 1.152 41 P CA 2.178 65.278 63.100 0.001 0.000 0.857 41 P CB -0.091 31.607 31.700 -0.004 0.000 0.787 42 S N -1.933 113.774 115.700 0.011 0.000 2.439 42 S HA 0.052 4.561 4.470 0.064 0.000 0.224 42 S C 1.830 176.447 174.600 0.029 0.000 1.029 42 S CA 0.308 58.519 58.200 0.018 0.000 0.946 42 S CB -0.316 62.894 63.200 0.016 0.000 0.797 42 S HN 0.114 nan 8.310 nan 0.000 0.504 43 R N 1.128 121.646 120.500 0.030 0.000 2.082 43 R HA -0.046 4.332 4.340 0.064 0.000 0.234 43 R C 2.149 178.480 176.300 0.053 0.000 1.136 43 R CA 1.284 57.408 56.100 0.039 0.000 0.935 43 R CB -0.760 29.561 30.300 0.036 0.000 0.842 43 R HN 0.327 nan 8.270 nan 0.000 0.430 44 L N 0.938 122.191 121.223 0.050 0.000 1.976 44 L HA -0.309 4.070 4.340 0.064 0.000 0.223 44 L C 2.702 179.629 176.870 0.096 0.000 1.081 44 L CA 1.691 56.569 54.840 0.064 0.000 0.784 44 L CB -0.721 41.361 42.059 0.038 0.000 0.896 44 L HN 0.242 nan 8.230 nan 0.000 0.438 45 K N 0.371 120.811 120.400 0.067 0.000 2.281 45 K HA -0.156 4.203 4.320 0.064 0.000 0.203 45 K C 1.984 178.658 176.600 0.124 0.000 1.046 45 K CA 1.244 57.577 56.287 0.077 0.000 0.938 45 K CB -0.114 32.396 32.500 0.016 0.000 0.737 45 K HN 0.348 nan 8.250 nan 0.000 0.458 46 L N 0.134 121.412 121.223 0.093 0.000 2.270 46 L HA -0.017 4.361 4.340 0.064 0.000 0.210 46 L C 2.250 179.171 176.870 0.086 0.000 1.104 46 L CA 0.230 55.117 54.840 0.078 0.000 0.804 46 L CB -0.071 42.022 42.059 0.057 0.000 0.937 46 L HN 0.100 nan 8.230 nan 0.000 0.450 47 I N -1.141 119.491 120.570 0.102 0.000 2.163 47 I HA -0.357 3.851 4.170 0.064 0.000 0.240 47 I C 2.472 178.637 176.117 0.081 0.000 1.081 47 I CA 1.596 62.953 61.300 0.094 0.000 1.353 47 I CB -0.446 37.614 38.000 0.101 0.000 1.054 47 I HN 0.217 nan 8.210 nan 0.000 0.407 48 Y N 1.698 122.008 120.300 0.017 0.000 2.151 48 Y HA -0.341 4.249 4.550 0.066 0.000 0.284 48 Y C 2.531 178.430 175.900 -0.002 0.000 1.166 48 Y CA 1.929 60.031 58.100 0.002 0.000 1.163 48 Y CB -0.233 38.224 38.460 -0.005 0.000 0.974 48 Y HN 0.156 nan 8.280 nan 0.000 0.511 49 A N -0.478 122.421 122.820 0.131 0.000 1.843 49 A HA 0.029 4.387 4.320 0.064 0.000 0.213 49 A C 2.515 180.092 177.584 -0.011 0.000 1.202 49 A CA 1.321 53.401 52.037 0.072 0.000 0.607 49 A CB -1.650 17.403 19.000 0.088 0.000 0.847 49 A HN 0.523 nan 8.150 nan 0.000 0.445 50 G N -0.189 108.612 108.800 0.000 0.000 2.553 50 G HA2 -0.236 3.763 3.960 0.064 0.000 0.218 50 G HA3 -0.236 3.763 3.960 0.064 0.000 0.218 50 G C 1.543 176.405 174.900 -0.064 0.000 1.195 50 G CA 1.616 46.703 45.100 -0.021 0.000 0.779 50 G HN 0.337 nan 8.290 nan 0.000 0.577 51 V N 0.914 120.795 119.914 -0.055 0.000 2.332 51 V HA -0.204 3.955 4.120 0.064 0.000 0.248 51 V C 3.179 179.214 176.094 -0.099 0.000 1.055 51 V CA 2.450 64.716 62.300 -0.056 0.000 1.038 51 V CB -0.855 30.945 31.823 -0.038 0.000 0.651 51 V HN 0.452 nan 8.190 nan 0.000 0.450 52 T N 0.060 114.514 114.554 -0.165 0.000 2.904 52 T HA -0.155 4.233 4.350 0.064 0.000 0.267 52 T C 1.767 176.417 174.700 -0.084 0.000 1.059 52 T CA 1.408 63.416 62.100 -0.153 0.000 1.137 52 T CB -0.225 68.529 68.868 -0.189 0.000 0.879 52 T HN 0.842 nan 8.240 nan 0.000 0.467 53 E N 1.037 121.193 120.200 -0.075 0.000 2.208 53 E HA -0.100 4.288 4.350 0.064 0.000 0.193 53 E C 1.776 178.329 176.600 -0.080 0.000 0.988 53 E CA 0.773 57.132 56.400 -0.067 0.000 0.828 53 E CB -0.185 29.480 29.700 -0.058 0.000 0.763 53 E HN 0.328 nan 8.360 nan 0.000 0.478 54 I N 1.374 121.889 120.570 -0.091 0.000 2.500 54 I HA -0.101 4.108 4.170 0.064 0.000 0.252 54 I C 2.461 178.611 176.117 0.055 0.000 1.142 54 I CA 0.610 61.875 61.300 -0.058 0.000 1.451 54 I CB -0.721 37.144 38.000 -0.225 0.000 1.093 54 I HN 0.200 nan 8.210 nan 0.000 0.430 55 I N 0.988 121.572 120.570 0.023 0.000 2.202 55 I HA -0.307 3.902 4.170 0.064 0.000 0.242 55 I C 2.753 178.886 176.117 0.027 0.000 1.091 55 I CA 2.013 63.342 61.300 0.048 0.000 1.368 55 I CB -0.352 37.654 38.000 0.010 0.000 1.058 55 I HN 0.330 nan 8.210 nan 0.000 0.410 56 T N -1.363 113.183 114.554 -0.014 0.000 2.732 56 T HA -0.258 4.131 4.350 0.064 0.000 0.261 56 T C 1.873 176.544 174.700 -0.050 0.000 1.040 56 T CA 1.309 63.392 62.100 -0.028 0.000 1.145 56 T CB -0.511 68.334 68.868 -0.038 0.000 0.866 56 T HN 0.414 nan 8.240 nan 0.000 0.427 57 Q N -0.741 119.003 119.800 -0.094 0.000 2.096 57 Q HA -0.125 4.253 4.340 0.064 0.000 0.204 57 Q C 1.837 177.659 176.000 -0.297 0.000 0.982 57 Q CA 1.655 57.326 55.803 -0.220 0.000 0.850 57 Q CB -0.251 28.313 28.738 -0.290 0.000 0.901 57 Q HN 0.603 nan 8.270 nan 0.000 0.422 58 F N -0.054 119.866 119.950 -0.049 0.000 2.383 58 F HA 0.214 4.784 4.527 0.071 0.000 0.287 58 F C 0.547 176.331 175.800 -0.026 0.000 1.069 58 F CA 0.490 58.468 58.000 -0.037 0.000 1.402 58 F CB 0.495 39.473 39.000 -0.037 0.000 1.116 58 F HN 0.043 nan 8.300 nan 0.000 0.549 59 Q N 0.829 120.730 119.800 0.168 0.000 2.430 59 Q HA -0.136 4.242 4.340 0.064 0.000 0.333 59 Q C -2.624 173.423 176.000 0.079 0.000 1.447 59 Q CA 0.011 55.866 55.803 0.086 0.000 0.852 59 Q CB -1.146 27.620 28.738 0.047 0.000 1.101 59 Q HN 0.147 nan 8.270 nan 0.000 0.345 60 P HA 0.234 nan 4.420 nan 0.000 0.279 60 P C 0.398 177.690 177.300 -0.013 0.000 1.276 60 P CA -0.355 62.775 63.100 0.050 0.000 0.801 60 P CB 0.662 32.413 31.700 0.085 0.000 1.127 61 D N -1.555 118.799 120.400 -0.077 0.000 2.431 61 D HA 0.074 4.753 4.640 0.064 0.000 0.235 61 D C 0.087 176.085 176.300 -0.503 0.000 0.980 61 D CA 1.265 55.064 54.000 -0.336 0.000 0.912 61 D CB 0.080 40.610 40.800 -0.450 0.000 1.056 61 D HN 0.338 nan 8.370 nan 0.000 0.494 62 Y N -0.777 119.553 120.300 0.049 0.000 2.587 62 Y HA 0.473 5.061 4.550 0.064 0.000 0.337 62 Y C -0.668 175.307 175.900 0.124 0.000 1.065 62 Y CA -1.208 56.924 58.100 0.053 0.000 1.126 62 Y CB 1.453 39.761 38.460 -0.254 0.000 1.279 62 Y HN -0.280 nan 8.280 nan 0.000 0.489 63 F N 1.185 121.264 119.950 0.215 0.000 2.529 63 F HA 0.808 5.379 4.527 0.074 0.000 0.320 63 F C -0.978 174.952 175.800 0.218 0.000 1.118 63 F CA -0.889 57.199 58.000 0.147 0.000 0.915 63 F CB 1.286 40.343 39.000 0.095 0.000 1.161 63 F HN 0.506 nan 8.300 nan 0.000 0.445 64 A N 7.822 130.584 122.820 -0.096 0.000 2.357 64 A HA 0.765 5.123 4.320 0.064 0.000 0.295 64 A C -1.324 176.292 177.584 0.053 0.000 1.121 64 A CA -0.492 51.645 52.037 0.167 0.000 0.742 64 A CB 0.433 19.530 19.000 0.162 0.000 1.181 64 A HN 0.688 nan 8.150 nan 0.000 0.454 65 I N 1.470 122.176 120.570 0.228 0.000 2.530 65 I HA 0.386 4.594 4.170 0.064 0.000 0.297 65 I C 0.245 176.500 176.117 0.230 0.000 1.011 65 I CA -0.635 60.777 61.300 0.188 0.000 1.107 65 I CB 2.157 40.304 38.000 0.246 0.000 1.285 65 I HN 0.843 nan 8.210 nan 0.000 0.436 66 E N 5.853 126.160 120.200 0.178 0.000 2.227 66 E HA 0.242 4.630 4.350 0.064 0.000 0.282 66 E C -0.760 175.932 176.600 0.155 0.000 1.015 66 E CA -0.573 55.939 56.400 0.187 0.000 0.823 66 E CB 1.084 30.874 29.700 0.150 0.000 1.081 66 E HN 0.504 nan 8.360 nan 0.000 0.396 67 Q N 1.518 121.404 119.800 0.144 0.000 2.432 67 Q HA 0.162 4.541 4.340 0.064 0.000 0.264 67 Q C -0.795 175.312 176.000 0.178 0.000 1.035 67 Q CA -0.063 55.819 55.803 0.132 0.000 0.908 67 Q CB 1.327 30.124 28.738 0.100 0.000 1.280 67 Q HN 0.415 nan 8.270 nan 0.000 0.455 68 V N 4.252 124.270 119.914 0.175 0.000 2.378 68 V HA 0.236 4.394 4.120 0.064 0.000 0.288 68 V C -0.420 175.817 176.094 0.239 0.000 1.016 68 V CA -0.265 62.138 62.300 0.171 0.000 0.840 68 V CB 0.478 32.359 31.823 0.097 0.000 0.994 68 V HN 0.783 nan 8.190 nan 0.000 0.431 69 F N 3.357 123.323 119.950 0.027 0.000 2.083 69 F HA 0.547 5.091 4.527 0.029 0.000 0.225 69 F C 0.642 176.453 175.800 0.019 0.000 1.146 69 F CA -0.470 57.542 58.000 0.021 0.000 1.267 69 F CB 0.019 39.031 39.000 0.020 0.000 1.684 69 F HN 0.362 nan 8.300 nan 0.000 0.436 70 M N 1.915 120.807 119.600 -1.181 0.000 2.249 70 M HA 0.489 5.007 4.480 0.064 0.000 0.340 70 M C -0.811 175.265 176.300 -0.373 0.000 1.166 70 M CA 0.447 55.319 55.300 -0.713 0.000 1.115 70 M CB 0.418 32.523 32.600 -0.825 0.000 1.606 70 M HN 0.764 nan 8.290 nan 0.000 0.448 71 A N 4.528 127.221 122.820 -0.211 0.000 2.581 71 A HA 0.370 4.728 4.320 0.064 0.000 0.294 71 A C -0.652 176.882 177.584 -0.082 0.000 1.035 71 A CA -0.799 51.169 52.037 -0.115 0.000 0.684 71 A CB 1.080 20.038 19.000 -0.071 0.000 1.282 71 A HN 0.919 nan 8.150 nan 0.000 0.417 72 K N 0.280 120.646 120.400 -0.057 0.000 2.520 72 K HA 0.130 4.489 4.320 0.064 0.000 0.206 72 K C -0.108 176.477 176.600 -0.025 0.000 1.122 72 K CA -0.077 56.185 56.287 -0.040 0.000 1.045 72 K CB 0.318 32.795 32.500 -0.039 0.000 0.932 72 K HN 0.653 nan 8.250 nan 0.000 0.571 73 N N 1.099 119.785 118.700 -0.023 0.000 2.437 73 N HA 0.115 4.893 4.740 0.064 0.000 0.243 73 N C 0.028 175.532 175.510 -0.009 0.000 1.041 73 N CA 0.162 53.204 53.050 -0.014 0.000 0.940 73 N CB 1.634 40.114 38.487 -0.011 0.000 1.133 73 N HN 0.135 nan 8.380 nan 0.000 0.506 74 A N 2.934 125.750 122.820 -0.005 0.000 2.251 74 A HA 0.012 4.371 4.320 0.064 0.000 0.209 74 A C 1.410 178.995 177.584 0.002 0.000 1.187 74 A CA 0.217 52.253 52.037 -0.001 0.000 0.823 74 A CB 0.114 19.114 19.000 -0.000 0.000 0.846 74 A HN 0.697 nan 8.150 nan 0.000 0.486 75 D N -0.531 119.870 120.400 0.002 0.000 2.277 75 D HA -0.074 4.605 4.640 0.064 0.000 0.209 75 D C 2.205 178.509 176.300 0.006 0.000 0.970 75 D CA 1.361 55.364 54.000 0.004 0.000 0.874 75 D CB 0.348 41.150 40.800 0.004 0.000 0.982 75 D HN 0.511 nan 8.370 nan 0.000 0.504 76 S N 0.223 115.926 115.700 0.005 0.000 2.470 76 S HA 0.085 4.593 4.470 0.064 0.000 0.225 76 S C 2.120 176.725 174.600 0.009 0.000 1.006 76 S CA 0.880 59.084 58.200 0.007 0.000 0.934 76 S CB 0.293 63.495 63.200 0.003 0.000 0.778 76 S HN 0.168 nan 8.310 nan 0.000 0.517 77 A N 2.067 124.891 122.820 0.007 0.000 1.858 77 A HA 0.127 4.485 4.320 0.064 0.000 0.216 77 A C 2.258 179.852 177.584 0.017 0.000 1.190 77 A CA 1.463 53.505 52.037 0.010 0.000 0.617 77 A CB -1.039 17.964 19.000 0.005 0.000 0.827 77 A HN 0.557 nan 8.150 nan 0.000 0.443 78 L N -0.843 120.389 121.223 0.015 0.000 2.275 78 L HA -0.141 4.237 4.340 0.064 0.000 0.215 78 L C 2.300 179.182 176.870 0.020 0.000 1.119 78 L CA 1.224 56.074 54.840 0.017 0.000 0.790 78 L CB -0.123 41.944 42.059 0.013 0.000 0.919 78 L HN 0.357 nan 8.230 nan 0.000 0.443 79 K N -0.801 119.611 120.400 0.019 0.000 2.186 79 K HA -0.076 4.282 4.320 0.064 0.000 0.202 79 K C 1.788 178.405 176.600 0.028 0.000 1.052 79 K CA 0.754 57.054 56.287 0.022 0.000 0.965 79 K CB 0.071 32.582 32.500 0.019 0.000 0.746 79 K HN 0.206 nan 8.250 nan 0.000 0.457 80 L N 0.233 121.474 121.223 0.029 0.000 2.375 80 L HA 0.174 4.552 4.340 0.064 0.000 0.215 80 L C 1.844 178.740 176.870 0.043 0.000 1.108 80 L CA 1.124 55.986 54.840 0.037 0.000 0.830 80 L CB -0.212 41.867 42.059 0.033 0.000 0.959 80 L HN 0.058 nan 8.230 nan 0.000 0.457 81 G N -0.993 107.830 108.800 0.038 0.000 2.421 81 G HA2 -0.156 3.843 3.960 0.064 0.000 0.217 81 G HA3 -0.156 3.843 3.960 0.064 0.000 0.217 81 G C 1.292 176.217 174.900 0.041 0.000 1.143 81 G CA 0.527 45.651 45.100 0.040 0.000 0.784 81 G HN 0.505 nan 8.290 nan 0.000 0.541 82 Q N 0.488 120.311 119.800 0.039 0.000 1.941 82 Q HA -0.018 4.360 4.340 0.064 0.000 0.201 82 Q C 3.077 179.109 176.000 0.053 0.000 0.982 82 Q CA 1.270 57.097 55.803 0.040 0.000 0.839 82 Q CB -0.440 28.319 28.738 0.033 0.000 0.904 82 Q HN 0.385 nan 8.270 nan 0.000 0.427 83 A N 1.947 124.802 122.820 0.058 0.000 1.884 83 A HA -0.274 4.085 4.320 0.064 0.000 0.219 83 A C 2.130 179.762 177.584 0.081 0.000 1.197 83 A CA 2.031 54.110 52.037 0.070 0.000 0.637 83 A CB -0.765 18.274 19.000 0.065 0.000 0.827 83 A HN 0.304 nan 8.150 nan 0.000 0.450 84 R N -0.475 120.072 120.500 0.077 0.000 2.189 84 R HA -0.056 4.323 4.340 0.064 0.000 0.218 84 R C 2.041 178.390 176.300 0.081 0.000 1.074 84 R CA 1.346 57.501 56.100 0.091 0.000 0.991 84 R CB -0.510 29.843 30.300 0.088 0.000 0.883 84 R HN 0.476 nan 8.270 nan 0.000 0.457 85 G N 0.005 108.844 108.800 0.066 0.000 2.426 85 G HA2 -0.095 3.904 3.960 0.064 0.000 0.214 85 G HA3 -0.095 3.904 3.960 0.064 0.000 0.214 85 G C 1.343 176.280 174.900 0.063 0.000 1.156 85 G CA 0.279 45.411 45.100 0.054 0.000 0.802 85 G HN 0.166 nan 8.290 nan 0.000 0.534 86 V N 1.540 121.505 119.914 0.084 0.000 2.358 86 V HA -0.069 4.089 4.120 0.064 0.000 0.246 86 V C 3.281 179.431 176.094 0.093 0.000 1.047 86 V CA 1.887 64.267 62.300 0.134 0.000 1.035 86 V CB -0.561 31.362 31.823 0.167 0.000 0.658 86 V HN 0.433 nan 8.190 nan 0.000 0.452 87 A N -0.032 122.832 122.820 0.073 0.000 1.933 87 A HA -0.156 4.203 4.320 0.064 0.000 0.218 87 A C 2.155 179.697 177.584 -0.070 0.000 1.175 87 A CA 1.771 53.837 52.037 0.048 0.000 0.628 87 A CB -0.510 18.579 19.000 0.149 0.000 0.814 87 A HN 0.517 nan 8.150 nan 0.000 0.444 88 I N -1.047 119.490 120.570 -0.055 0.000 2.252 88 I HA -0.184 4.025 4.170 0.064 0.000 0.245 88 I C 2.374 178.359 176.117 -0.220 0.000 1.102 88 I CA 1.116 62.319 61.300 -0.161 0.000 1.385 88 I CB -0.272 37.709 38.000 -0.032 0.000 1.064 88 I HN 0.229 nan 8.210 nan 0.000 0.414 89 V N 0.940 120.798 119.914 -0.093 0.000 2.427 89 V HA -0.257 3.901 4.120 0.064 0.000 0.248 89 V C 2.646 178.692 176.094 -0.080 0.000 1.051 89 V CA 1.986 64.273 62.300 -0.022 0.000 1.048 89 V CB -0.350 31.541 31.823 0.113 0.000 0.666 89 V HN 0.452 nan 8.190 nan 0.000 0.456 90 A N -0.363 122.313 122.820 -0.240 0.000 1.978 90 A HA -0.097 4.262 4.320 0.064 0.000 0.220 90 A C 2.303 179.631 177.584 -0.426 0.000 1.170 90 A CA 2.300 53.972 52.037 -0.608 0.000 0.636 90 A CB -0.710 17.852 19.000 -0.730 0.000 0.810 90 A HN 0.795 nan 8.150 nan 0.000 0.448 91 A N -1.069 121.470 122.820 -0.469 0.000 1.984 91 A HA 0.263 4.622 4.320 0.064 0.000 0.214 91 A C 2.119 179.530 177.584 -0.289 0.000 1.173 91 A CA 1.028 52.772 52.037 -0.489 0.000 0.673 91 A CB -0.552 17.802 19.000 -1.076 0.000 0.830 91 A HN 0.288 nan 8.150 nan 0.000 0.453 92 V N 1.398 121.171 119.914 -0.236 0.000 2.255 92 V HA -0.279 3.880 4.120 0.064 0.000 0.247 92 V C 2.041 178.081 176.094 -0.089 0.000 1.051 92 V CA 2.185 64.404 62.300 -0.134 0.000 1.018 92 V CB -0.889 30.879 31.823 -0.090 0.000 0.641 92 V HN 0.540 nan 8.190 nan 0.000 0.445 93 N N -0.209 118.452 118.700 -0.065 0.000 2.573 93 N HA -0.110 4.668 4.740 0.064 0.000 0.187 93 N C 1.601 177.088 175.510 -0.038 0.000 1.107 93 N CA 0.716 53.754 53.050 -0.021 0.000 0.918 93 N CB -0.081 38.441 38.487 0.060 0.000 0.966 93 N HN 0.507 nan 8.380 nan 0.000 0.448 94 Q N 0.066 119.821 119.800 -0.075 0.000 2.247 94 Q HA 0.121 4.499 4.340 0.064 0.000 0.211 94 Q C -0.429 175.537 176.000 -0.056 0.000 0.861 94 Q CA 0.003 55.767 55.803 -0.066 0.000 0.949 94 Q CB 0.627 29.315 28.738 -0.083 0.000 1.115 94 Q HN 0.335 nan 8.270 nan 0.000 0.507 95 E N 0.310 120.474 120.200 -0.060 0.000 2.596 95 E HA -0.158 4.231 4.350 0.064 0.000 0.272 95 E C -0.719 175.850 176.600 -0.051 0.000 1.039 95 E CA 0.062 56.432 56.400 -0.050 0.000 0.804 95 E CB -1.282 28.397 29.700 -0.036 0.000 1.373 95 E HN 0.223 nan 8.360 nan 0.000 0.404 96 L N 1.091 122.275 121.223 -0.065 0.000 2.307 96 L HA 0.436 4.815 4.340 0.064 0.000 0.282 96 L C -1.948 174.909 176.870 -0.022 0.000 1.051 96 L CA -1.907 52.913 54.840 -0.033 0.000 0.804 96 L CB 0.578 42.630 42.059 -0.013 0.000 1.197 96 L HN -0.141 nan 8.230 nan 0.000 0.431 97 P HA 0.179 nan 4.420 nan 0.000 0.287 97 P C -0.663 176.684 177.300 0.078 0.000 1.307 97 P CA -0.314 62.804 63.100 0.030 0.000 0.777 97 P CB 1.094 32.885 31.700 0.152 0.000 0.883 98 V N 5.388 125.244 119.914 -0.097 0.000 2.383 98 V HA 0.375 4.534 4.120 0.064 0.000 0.275 98 V C -0.219 175.798 176.094 -0.129 0.000 1.036 98 V CA -0.090 62.236 62.300 0.043 0.000 0.889 98 V CB -0.127 31.692 31.823 -0.006 0.000 0.985 98 V HN 0.346 nan 8.190 nan 0.000 0.459 99 F N 2.462 122.545 119.950 0.222 0.000 2.507 99 F HA 0.519 5.079 4.527 0.056 0.000 0.325 99 F C 0.466 176.261 175.800 -0.008 0.000 1.116 99 F CA -0.832 57.221 58.000 0.088 0.000 0.930 99 F CB 1.660 40.766 39.000 0.178 0.000 1.146 99 F HN 0.444 nan 8.300 nan 0.000 0.447 100 E N 2.835 123.015 120.200 -0.033 0.000 2.197 100 E HA 0.369 4.757 4.350 0.064 0.000 0.281 100 E C -1.617 174.740 176.600 -0.404 0.000 0.995 100 E CA -0.717 55.635 56.400 -0.080 0.000 0.808 100 E CB 1.494 31.189 29.700 -0.008 0.000 1.093 100 E HN 0.490 nan 8.360 nan 0.000 0.394 101 Y N 0.503 120.869 120.300 0.110 0.000 2.393 101 Y HA 0.424 4.997 4.550 0.039 0.000 0.341 101 Y C 0.318 176.246 175.900 0.047 0.000 0.988 101 Y CA -1.084 57.055 58.100 0.065 0.000 1.078 101 Y CB 1.763 40.254 38.460 0.050 0.000 1.203 101 Y HN 0.586 nan 8.280 nan 0.000 0.453 102 A N 1.640 124.536 122.820 0.126 0.000 2.425 102 A HA 0.495 4.854 4.320 0.064 0.000 0.249 102 A C 1.389 179.039 177.584 0.110 0.000 1.084 102 A CA 0.191 52.264 52.037 0.059 0.000 0.781 102 A CB 0.105 19.067 19.000 -0.063 0.000 1.019 102 A HN 1.095 nan 8.150 nan 0.000 0.490 103 A N 2.242 125.155 122.820 0.154 0.000 2.009 103 A HA -0.250 4.109 4.320 0.064 0.000 0.222 103 A C 2.070 179.712 177.584 0.096 0.000 1.175 103 A CA 2.127 54.248 52.037 0.140 0.000 0.651 103 A CB -0.509 18.600 19.000 0.181 0.000 0.815 103 A HN 1.006 nan 8.150 nan 0.000 0.459 104 R N -0.905 119.642 120.500 0.078 0.000 2.275 104 R HA 0.040 4.418 4.340 0.064 0.000 0.199 104 R C 1.682 177.994 176.300 0.020 0.000 0.989 104 R CA 1.275 57.400 56.100 0.043 0.000 1.016 104 R CB -0.305 30.014 30.300 0.032 0.000 0.918 104 R HN 0.553 nan 8.270 nan 0.000 0.473 105 Q N 0.778 120.598 119.800 0.033 0.000 2.212 105 Q HA -0.023 4.356 4.340 0.064 0.000 0.199 105 Q C 2.239 178.231 176.000 -0.014 0.000 0.950 105 Q CA 1.144 56.962 55.803 0.024 0.000 0.863 105 Q CB 0.215 29.003 28.738 0.084 0.000 0.944 105 Q HN 0.270 nan 8.270 nan 0.000 0.465 106 V N 1.057 120.974 119.914 0.006 0.000 2.261 106 V HA -0.295 3.864 4.120 0.064 0.000 0.246 106 V C 1.783 177.842 176.094 -0.059 0.000 1.047 106 V CA 1.726 64.000 62.300 -0.042 0.000 1.015 106 V CB -0.215 31.603 31.823 -0.008 0.000 0.642 106 V HN 0.245 nan 8.190 nan 0.000 0.446 107 K N -0.177 120.206 120.400 -0.028 0.000 2.032 107 K HA -0.256 4.103 4.320 0.064 0.000 0.209 107 K C 2.242 178.811 176.600 -0.051 0.000 1.048 107 K CA 2.190 58.460 56.287 -0.030 0.000 0.927 107 K CB -0.676 31.821 32.500 -0.005 0.000 0.712 107 K HN 0.560 nan 8.250 nan 0.000 0.441 108 Q N 0.676 120.446 119.800 -0.049 0.000 2.170 108 Q HA -0.077 4.301 4.340 0.064 0.000 0.203 108 Q C 1.688 177.618 176.000 -0.118 0.000 0.976 108 Q CA 1.784 57.549 55.803 -0.063 0.000 0.858 108 Q CB -0.098 28.611 28.738 -0.049 0.000 0.907 108 Q HN 0.327 nan 8.270 nan 0.000 0.433 109 T N -1.427 113.027 114.554 -0.167 0.000 2.978 109 T HA -0.011 4.377 4.350 0.064 0.000 0.262 109 T C 1.489 175.976 174.700 -0.355 0.000 1.063 109 T CA 1.081 62.983 62.100 -0.329 0.000 1.140 109 T CB 0.137 68.784 68.868 -0.369 0.000 0.886 109 T HN 0.231 nan 8.240 nan 0.000 0.470 110 V N 0.788 120.577 119.914 -0.208 0.000 3.379 110 V HA 0.169 4.328 4.120 0.064 0.000 0.249 110 V C 1.725 177.765 176.094 -0.090 0.000 1.184 110 V CA 0.417 62.627 62.300 -0.151 0.000 1.106 110 V CB 0.318 32.071 31.823 -0.116 0.000 0.826 110 V HN 0.319 nan 8.190 nan 0.000 0.465 111 V N 0.617 120.489 119.914 -0.071 0.000 3.644 111 V HA 0.529 4.687 4.120 0.064 0.000 0.267 111 V C 2.137 178.210 176.094 -0.035 0.000 1.277 111 V CA 1.013 63.292 62.300 -0.036 0.000 1.096 111 V CB -0.383 31.428 31.823 -0.020 0.000 0.828 111 V HN 0.721 nan 8.190 nan 0.000 0.446 112 G N 1.771 110.540 108.800 -0.052 0.000 2.363 112 G HA2 -0.304 3.695 3.960 0.064 0.000 0.238 112 G HA3 -0.304 3.695 3.960 0.064 0.000 0.238 112 G C 0.356 175.238 174.900 -0.029 0.000 1.062 112 G CA 0.458 45.534 45.100 -0.040 0.000 0.629 112 G HN 0.770 nan 8.290 nan 0.000 0.514 113 I N -1.182 119.374 120.570 -0.022 0.000 2.707 113 I HA 0.877 5.085 4.170 0.064 0.000 0.309 113 I C 1.250 177.359 176.117 -0.013 0.000 1.001 113 I CA -0.149 61.143 61.300 -0.014 0.000 1.129 113 I CB 1.775 39.770 38.000 -0.008 0.000 1.308 113 I HN 0.125 nan 8.210 nan 0.000 0.466 114 G N 1.800 110.597 108.800 -0.006 0.000 2.437 114 G HA2 -0.048 3.950 3.960 0.064 0.000 0.212 114 G HA3 -0.048 3.950 3.960 0.064 0.000 0.212 114 G C 0.870 175.777 174.900 0.012 0.000 1.174 114 G CA 0.260 45.361 45.100 0.001 0.000 0.811 114 G HN 0.624 nan 8.290 nan 0.000 0.537 115 S N 1.502 117.209 115.700 0.012 0.000 2.859 115 S HA 0.581 5.090 4.470 0.064 0.000 0.245 115 S C 0.969 175.576 174.600 0.011 0.000 1.008 115 S CA -0.013 58.197 58.200 0.017 0.000 1.089 115 S CB -0.092 63.118 63.200 0.016 0.000 0.798 115 S HN 0.654 nan 8.310 nan 0.000 0.477 116 A N 1.440 124.264 122.820 0.008 0.000 2.346 116 A HA 0.519 4.877 4.320 0.064 0.000 0.255 116 A C 0.450 178.039 177.584 0.007 0.000 1.113 116 A CA -0.178 51.861 52.037 0.004 0.000 0.798 116 A CB 0.229 19.229 19.000 0.000 0.000 1.073 116 A HN 0.318 nan 8.150 nan 0.000 0.502 117 E N -1.220 118.983 120.200 0.004 0.000 2.235 117 E HA 0.500 4.889 4.350 0.064 0.000 0.265 117 E C 0.414 177.019 176.600 0.007 0.000 0.940 117 E CA -0.567 55.836 56.400 0.005 0.000 0.819 117 E CB 1.406 31.106 29.700 0.000 0.000 1.206 117 E HN 0.428 nan 8.360 nan 0.000 0.409 118 K N 0.393 120.797 120.400 0.007 0.000 2.009 118 K HA -0.140 4.219 4.320 0.064 0.000 0.210 118 K C 1.796 178.404 176.600 0.013 0.000 1.049 118 K CA 1.955 58.246 56.287 0.008 0.000 0.929 118 K CB -0.653 31.850 32.500 0.005 0.000 0.714 118 K HN 0.573 nan 8.250 nan 0.000 0.440 119 S N 1.202 116.909 115.700 0.011 0.000 2.381 119 S HA -0.376 4.133 4.470 0.064 0.000 0.230 119 S C 2.071 176.700 174.600 0.049 0.000 1.052 119 S CA 1.677 59.888 58.200 0.019 0.000 1.068 119 S CB -0.662 62.538 63.200 0.000 0.000 0.918 119 S HN 0.332 nan 8.310 nan 0.000 0.448 120 Q N 0.731 120.551 119.800 0.034 0.000 1.948 120 Q HA -0.074 4.304 4.340 0.064 0.000 0.205 120 Q C 2.467 178.519 176.000 0.086 0.000 0.992 120 Q CA 1.861 57.699 55.803 0.060 0.000 0.849 120 Q CB -0.727 28.027 28.738 0.025 0.000 0.918 120 Q HN 0.437 nan 8.270 nan 0.000 0.421 121 V N 1.079 121.013 119.914 0.034 0.000 2.236 121 V HA -0.401 3.758 4.120 0.064 0.000 0.255 121 V C 2.202 178.292 176.094 -0.007 0.000 1.068 121 V CA 2.471 64.774 62.300 0.006 0.000 1.044 121 V CB -0.628 31.192 31.823 -0.004 0.000 0.653 121 V HN 0.468 nan 8.190 nan 0.000 0.448 122 Q N -1.550 118.252 119.800 0.002 0.000 2.224 122 Q HA -0.218 4.161 4.340 0.064 0.000 0.203 122 Q C 2.071 178.056 176.000 -0.025 0.000 0.970 122 Q CA 1.783 57.575 55.803 -0.018 0.000 0.865 122 Q CB -0.288 28.444 28.738 -0.010 0.000 0.922 122 Q HN 0.916 nan 8.270 nan 0.000 0.445 123 H N 0.531 119.576 119.070 -0.041 0.000 2.299 123 H HA -0.108 4.484 4.556 0.061 0.000 0.302 123 H C 1.945 177.246 175.328 -0.045 0.000 1.078 123 H CA 1.811 57.835 56.048 -0.041 0.000 1.323 123 H CB -0.037 29.706 29.762 -0.033 0.000 1.381 123 H HN 0.167 nan 8.280 nan 0.000 0.498 124 M N -0.143 119.347 119.600 -0.183 0.000 2.460 124 M HA -0.037 4.481 4.480 0.064 0.000 0.263 124 M C 1.568 177.765 176.300 -0.172 0.000 1.071 124 M CA 0.828 56.015 55.300 -0.188 0.000 1.096 124 M CB -0.133 32.455 32.600 -0.021 0.000 1.408 124 M HN 0.245 nan 8.290 nan 0.000 0.463 125 V N 0.654 120.480 119.914 -0.147 0.000 2.379 125 V HA -0.178 3.981 4.120 0.064 0.000 0.245 125 V C 2.356 178.356 176.094 -0.158 0.000 1.044 125 V CA 1.541 63.766 62.300 -0.125 0.000 1.036 125 V CB -0.585 31.178 31.823 -0.099 0.000 0.664 125 V HN 0.470 nan 8.190 nan 0.000 0.453 126 R N 0.333 120.717 120.500 -0.194 0.000 2.193 126 R HA -0.123 4.256 4.340 0.064 0.000 0.229 126 R C 2.270 178.452 176.300 -0.197 0.000 1.110 126 R CA 1.729 57.705 56.100 -0.207 0.000 0.988 126 R CB -1.323 28.857 30.300 -0.200 0.000 0.871 126 R HN 0.714 nan 8.270 nan 0.000 0.458 127 T N -0.096 114.327 114.554 -0.218 0.000 2.755 127 T HA 0.020 4.409 4.350 0.064 0.000 0.251 127 T C 2.157 176.788 174.700 -0.115 0.000 1.044 127 T CA 0.256 62.252 62.100 -0.174 0.000 1.154 127 T CB -0.277 68.470 68.868 -0.202 0.000 0.866 127 T HN 0.044 nan 8.240 nan 0.000 0.416 128 L N 0.784 121.945 121.223 -0.103 0.000 1.980 128 L HA -0.094 4.285 4.340 0.064 0.000 0.232 128 L C 1.559 178.394 176.870 -0.058 0.000 1.092 128 L CA 1.693 56.495 54.840 -0.062 0.000 0.808 128 L CB -0.824 41.205 42.059 -0.050 0.000 0.908 128 L HN 0.384 nan 8.230 nan 0.000 0.442 129 L N 1.777 122.956 121.223 -0.073 0.000 2.416 129 L HA 0.019 4.398 4.340 0.064 0.000 0.243 129 L C 0.281 177.092 176.870 -0.099 0.000 1.373 129 L CA -0.401 54.399 54.840 -0.067 0.000 1.227 129 L CB -0.659 41.356 42.059 -0.074 0.000 1.428 129 L HN 0.132 nan 8.230 nan 0.000 0.425 130 K N 3.253 123.609 120.400 -0.074 0.000 3.858 130 K HA -0.148 4.211 4.320 0.064 0.000 0.243 130 K C -0.226 176.317 176.600 -0.094 0.000 0.990 130 K CA 0.876 57.119 56.287 -0.074 0.000 1.078 130 K CB -0.852 31.621 32.500 -0.044 0.000 1.735 130 K HN 0.572 nan 8.250 nan 0.000 0.433 131 L N -0.150 120.992 121.223 -0.135 0.000 2.573 131 L HA 0.409 4.788 4.340 0.064 0.000 0.260 131 L C -2.729 174.053 176.870 -0.147 0.000 0.997 131 L CA -1.829 52.916 54.840 -0.158 0.000 0.890 131 L CB 2.421 44.316 42.059 -0.273 0.000 1.179 131 L HN -0.115 nan 8.230 nan 0.000 0.439 132 P HA 0.396 nan 4.420 nan 0.000 0.256 132 P C -0.576 176.679 177.300 -0.075 0.000 1.689 132 P CA 0.196 63.249 63.100 -0.078 0.000 1.124 132 P CB 0.954 32.623 31.700 -0.052 0.000 1.766 133 A N 3.322 126.083 122.820 -0.097 0.000 2.401 133 A HA 0.511 4.870 4.320 0.064 0.000 0.310 133 A C -0.243 177.300 177.584 -0.068 0.000 1.075 133 A CA -1.056 50.929 52.037 -0.088 0.000 0.746 133 A CB 0.724 19.641 19.000 -0.139 0.000 1.277 133 A HN 0.481 nan 8.150 nan 0.000 0.425 134 N N 2.815 121.489 118.700 -0.043 0.000 2.394 134 N HA 0.298 5.077 4.740 0.064 0.000 0.288 134 N C -2.164 173.333 175.510 -0.022 0.000 1.272 134 N CA -0.633 52.402 53.050 -0.024 0.000 1.004 134 N CB -0.110 38.372 38.487 -0.009 0.000 1.393 134 N HN 0.427 nan 8.380 nan 0.000 0.488 135 P HA -0.016 nan 4.420 nan 0.000 0.271 135 P C -0.039 177.254 177.300 -0.012 0.000 1.226 135 P CA -0.078 63.006 63.100 -0.026 0.000 0.765 135 P CB 1.307 32.990 31.700 -0.028 0.000 0.835 136 Q N 2.601 122.396 119.800 -0.009 0.000 1.742 136 Q HA -0.006 4.372 4.340 0.064 0.000 0.336 136 Q C 1.375 177.373 176.000 -0.003 0.000 0.966 136 Q CA 1.180 56.984 55.803 0.002 0.000 0.893 136 Q CB -0.600 28.142 28.738 0.008 0.000 0.927 136 Q HN 0.634 nan 8.270 nan 0.000 0.417 137 A N 0.716 123.532 122.820 -0.007 0.000 3.770 137 A HA 0.220 4.579 4.320 0.064 0.000 0.186 137 A C -0.593 176.979 177.584 -0.020 0.000 1.796 137 A CA 0.432 52.464 52.037 -0.008 0.000 1.822 137 A CB 0.088 19.087 19.000 -0.003 0.000 1.392 137 A HN 0.459 nan 8.150 nan 0.000 0.461 138 D N -3.149 117.234 120.400 -0.028 0.000 2.296 138 D HA 0.480 5.159 4.640 0.064 0.000 0.224 138 D C -0.325 175.944 176.300 -0.051 0.000 1.324 138 D CA 0.385 54.362 54.000 -0.039 0.000 0.940 138 D CB 0.765 41.549 40.800 -0.027 0.000 1.492 138 D HN 0.477 nan 8.370 nan 0.000 0.531 139 A N 2.651 125.423 122.820 -0.080 0.000 2.337 139 A HA 0.499 4.857 4.320 0.064 0.000 0.227 139 A C 2.039 179.571 177.584 -0.087 0.000 1.259 139 A CA 0.658 52.629 52.037 -0.111 0.000 0.870 139 A CB -0.132 18.737 19.000 -0.218 0.000 0.927 139 A HN 0.613 nan 8.150 nan 0.000 0.497 140 A N 0.091 122.871 122.820 -0.067 0.000 2.076 140 A HA -0.195 4.163 4.320 0.064 0.000 0.220 140 A C 1.688 179.242 177.584 -0.048 0.000 1.160 140 A CA 1.662 53.663 52.037 -0.061 0.000 0.653 140 A CB -0.334 18.632 19.000 -0.057 0.000 0.801 140 A HN 0.494 nan 8.150 nan 0.000 0.455 141 D N -0.468 119.908 120.400 -0.039 0.000 2.224 141 D HA 0.028 4.706 4.640 0.064 0.000 0.205 141 D C 2.050 178.334 176.300 -0.027 0.000 0.965 141 D CA 1.206 55.191 54.000 -0.024 0.000 0.852 141 D CB 0.073 40.867 40.800 -0.010 0.000 0.947 141 D HN 0.486 nan 8.370 nan 0.000 0.494 142 A N 0.277 123.071 122.820 -0.042 0.000 1.956 142 A HA 0.065 4.423 4.320 0.064 0.000 0.212 142 A C 2.282 179.830 177.584 -0.059 0.000 1.188 142 A CA 0.083 52.089 52.037 -0.050 0.000 0.675 142 A CB -0.382 18.582 19.000 -0.059 0.000 0.845 142 A HN 0.111 nan 8.150 nan 0.000 0.455 143 L N -0.378 120.812 121.223 -0.056 0.000 2.083 143 L HA -0.178 4.201 4.340 0.064 0.000 0.209 143 L C 3.020 179.859 176.870 -0.051 0.000 1.083 143 L CA 1.023 55.838 54.840 -0.042 0.000 0.752 143 L CB -0.501 41.545 42.059 -0.020 0.000 0.899 143 L HN 0.427 nan 8.230 nan 0.000 0.433 144 A N 0.268 123.055 122.820 -0.056 0.000 1.933 144 A HA -0.227 4.132 4.320 0.064 0.000 0.218 144 A C 2.214 179.747 177.584 -0.085 0.000 1.175 144 A CA 1.895 53.893 52.037 -0.065 0.000 0.628 144 A CB -0.564 18.404 19.000 -0.053 0.000 0.814 144 A HN 0.390 nan 8.150 nan 0.000 0.444 145 I N -0.852 119.674 120.570 -0.073 0.000 2.500 145 I HA 0.052 4.260 4.170 0.064 0.000 0.252 145 I C 2.303 178.341 176.117 -0.131 0.000 1.142 145 I CA 1.339 62.587 61.300 -0.086 0.000 1.451 145 I CB -0.350 37.646 38.000 -0.006 0.000 1.093 145 I HN 0.201 nan 8.210 nan 0.000 0.430 146 A N 0.938 123.701 122.820 -0.095 0.000 1.872 146 A HA -0.051 4.308 4.320 0.064 0.000 0.214 146 A C 2.299 179.838 177.584 -0.076 0.000 1.187 146 A CA 1.793 53.781 52.037 -0.081 0.000 0.614 146 A CB -1.016 17.939 19.000 -0.077 0.000 0.826 146 A HN 0.492 nan 8.150 nan 0.000 0.442 147 I N 0.013 120.539 120.570 -0.073 0.000 2.264 147 I HA -0.263 3.946 4.170 0.064 0.000 0.248 147 I C 2.559 178.631 176.117 -0.075 0.000 1.111 147 I CA 1.735 63.007 61.300 -0.046 0.000 1.382 147 I CB -0.661 37.318 38.000 -0.036 0.000 1.060 147 I HN 0.280 nan 8.210 nan 0.000 0.418 148 T N -1.008 113.426 114.554 -0.199 0.000 2.622 148 T HA -0.300 4.088 4.350 0.064 0.000 0.266 148 T C 1.849 176.278 174.700 -0.453 0.000 1.047 148 T CA 1.981 63.870 62.100 -0.351 0.000 1.159 148 T CB -0.580 67.973 68.868 -0.524 0.000 0.863 148 T HN 0.436 nan 8.240 nan 0.000 0.422 149 H N 0.320 118.994 119.070 -0.660 0.000 2.325 149 H HA -0.160 4.430 4.556 0.057 0.000 0.293 149 H C 2.286 177.425 175.328 -0.315 0.000 1.106 149 H CA 2.042 57.775 56.048 -0.524 0.000 1.247 149 H CB -0.735 28.836 29.762 -0.319 0.000 1.359 149 H HN 0.388 nan 8.280 nan 0.000 0.488 150 C N -0.344 118.887 119.300 -0.115 0.000 2.411 150 C HA -0.118 4.381 4.460 0.064 0.000 0.279 150 C C 2.469 177.345 174.990 -0.190 0.000 1.288 150 C CA 1.300 60.247 59.018 -0.117 0.000 1.764 150 C CB -1.161 26.551 27.740 -0.047 0.000 1.974 150 C HN 0.658 nan 8.230 nan 0.000 0.498 151 H N -0.244 118.694 119.070 -0.220 0.000 2.294 151 H HA 0.012 4.609 4.556 0.069 0.000 0.306 151 H C 1.499 176.701 175.328 -0.210 0.000 1.065 151 H CA 1.320 57.256 56.048 -0.185 0.000 1.343 151 H CB -0.002 29.663 29.762 -0.163 0.000 1.396 151 H HN 0.180 nan 8.280 nan 0.000 0.506 152 V N 0.559 120.399 119.914 -0.124 0.000 3.111 152 V HA 0.057 4.216 4.120 0.064 0.000 0.381 152 V C 0.618 176.523 176.094 -0.315 0.000 1.387 152 V CA 0.795 63.008 62.300 -0.144 0.000 1.550 152 V CB -0.345 31.465 31.823 -0.022 0.000 1.305 152 V HN 0.341 nan 8.190 nan 0.000 0.494 153 S N -0.335 115.161 115.700 -0.338 0.000 2.658 153 S HA 0.138 4.647 4.470 0.064 0.000 0.277 153 S C 1.013 175.480 174.600 -0.222 0.000 1.078 153 S CA -0.244 57.718 58.200 -0.397 0.000 1.124 153 S CB 0.436 63.280 63.200 -0.592 0.000 1.016 153 S HN 0.650 nan 8.310 nan 0.000 0.543 154 Q N 1.365 121.048 119.800 -0.196 0.000 2.735 154 Q HA 0.415 4.793 4.340 0.064 0.000 0.380 154 Q C 0.124 176.056 176.000 -0.112 0.000 1.060 154 Q CA -0.103 55.610 55.803 -0.151 0.000 1.025 154 Q CB 0.042 28.663 28.738 -0.195 0.000 1.350 154 Q HN 0.418 nan 8.270 nan 0.000 0.424 155 N N -1.232 117.415 118.700 -0.089 0.000 2.297 155 N HA 0.151 4.929 4.740 0.064 0.000 0.247 155 N C 0.764 176.251 175.510 -0.038 0.000 1.138 155 N CA 0.561 53.578 53.050 -0.054 0.000 0.813 155 N CB 0.684 39.145 38.487 -0.043 0.000 1.496 155 N HN 0.232 nan 8.380 nan 0.000 0.480 156 A N -0.002 122.797 122.820 -0.034 0.000 1.878 156 A HA 0.244 4.603 4.320 0.064 0.000 0.201 156 A C 1.365 178.940 177.584 -0.015 0.000 1.684 156 A CA 0.085 52.109 52.037 -0.020 0.000 1.113 156 A CB -0.105 18.887 19.000 -0.014 0.000 1.131 156 A HN -0.022 nan 8.150 nan 0.000 0.472 157 M N -0.469 119.123 119.600 -0.014 0.000 5.318 157 M HA -0.288 4.231 4.480 0.064 0.000 0.315 157 M C 1.037 177.333 176.300 -0.006 0.000 0.877 157 M CA 2.778 58.074 55.300 -0.007 0.000 0.992 157 M CB -1.087 31.509 32.600 -0.006 0.000 1.308 157 M HN 0.769 nan 8.290 nan 0.000 0.799 158 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 158 Q HA 0.000 4.379 4.340 0.064 0.000 0.214 158 Q CA 0.000 55.798 55.803 -0.007 0.000 1.022 158 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481