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 2hs2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKLIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 1.116 120.934 119.800 0.030 0.000 2.413 2 Q HA 0.590 4.931 4.340 0.001 0.000 0.258 2 Q C -1.118 174.902 176.000 0.034 0.000 1.037 2 Q CA -0.436 55.383 55.803 0.027 0.000 0.764 2 Q CB 0.581 29.336 28.738 0.029 0.000 1.217 2 Q HN 0.381 nan 8.270 nan 0.000 0.490 3 I N 4.142 124.728 120.570 0.026 0.000 2.312 3 I HA 0.235 4.406 4.170 0.001 0.000 0.290 3 I C 0.801 176.930 176.117 0.021 0.000 1.008 3 I CA -0.646 60.672 61.300 0.029 0.000 1.226 3 I CB 1.357 39.368 38.000 0.020 0.000 1.371 3 I HN 0.618 nan 8.210 nan 0.000 0.468 4 T N 3.763 118.343 114.554 0.044 0.000 2.788 4 T HA 0.421 4.771 4.350 0.001 0.000 0.287 4 T C 0.443 175.117 174.700 -0.043 0.000 1.007 4 T CA -0.498 61.606 62.100 0.008 0.000 1.005 4 T CB 1.297 70.246 68.868 0.135 0.000 1.012 4 T HN 0.505 nan 8.240 nan 0.000 0.530 5 L N -0.298 120.792 121.223 -0.222 0.000 3.168 5 L HA 0.336 4.676 4.340 0.001 0.000 0.277 5 L C 0.980 177.712 176.870 -0.231 0.000 1.245 5 L CA -0.570 54.144 54.840 -0.210 0.000 1.035 5 L CB -0.128 41.787 42.059 -0.239 0.000 1.399 5 L HN 0.767 nan 8.230 nan 0.000 0.580 6 W N 1.690 122.988 121.300 -0.005 0.000 2.425 6 W HA -0.074 4.585 4.660 -0.001 0.000 0.277 6 W C 1.317 177.832 176.519 -0.006 0.000 1.231 6 W CA 0.349 57.690 57.345 -0.006 0.000 1.248 6 W CB 0.126 29.584 29.460 -0.004 0.000 1.117 6 W HN 0.113 nan 8.180 nan 0.000 0.568 7 K N -0.127 120.380 120.400 0.179 0.000 2.352 7 K HA 0.548 4.868 4.320 0.001 0.000 0.240 7 K C -0.229 176.400 176.600 0.048 0.000 1.017 7 K CA -1.062 55.285 56.287 0.100 0.000 0.851 7 K CB 0.974 33.529 32.500 0.092 0.000 1.261 7 K HN -0.270 nan 8.250 nan 0.000 0.451 8 R N 1.292 121.810 120.500 0.030 0.000 2.538 8 R HA 0.049 4.390 4.340 0.001 0.000 0.282 8 R C -1.919 174.389 176.300 0.013 0.000 1.009 8 R CA -1.108 54.999 56.100 0.012 0.000 1.063 8 R CB -0.054 30.250 30.300 0.008 0.000 0.945 8 R HN 0.471 nan 8.270 nan 0.000 0.414 9 P HA 0.078 nan 4.420 nan 0.000 0.238 9 P C -0.634 176.670 177.300 0.008 0.000 1.794 9 P CA 0.121 63.225 63.100 0.007 0.000 1.088 9 P CB 0.127 31.825 31.700 -0.004 0.000 1.923 10 L N 2.889 124.119 121.223 0.012 0.000 2.349 10 L HA 0.456 4.796 4.340 0.001 0.000 0.275 10 L C 0.931 177.810 176.870 0.016 0.000 1.115 10 L CA -0.674 54.173 54.840 0.012 0.000 0.820 10 L CB 1.329 43.395 42.059 0.011 0.000 1.135 10 L HN 0.123 nan 8.230 nan 0.000 0.445 11 V N -0.986 118.937 119.914 0.015 0.000 3.078 11 V HA 0.530 4.651 4.120 0.001 0.000 0.311 11 V C -0.014 176.091 176.094 0.018 0.000 1.138 11 V CA -0.757 61.556 62.300 0.021 0.000 1.007 11 V CB 1.749 33.589 31.823 0.028 0.000 1.045 11 V HN 0.647 nan 8.190 nan 0.000 0.432 12 T N 4.422 118.988 114.554 0.021 0.000 2.888 12 T HA 0.544 4.895 4.350 0.001 0.000 0.301 12 T C 0.030 174.741 174.700 0.018 0.000 1.001 12 T CA 0.532 62.642 62.100 0.016 0.000 1.147 12 T CB -0.089 68.787 68.868 0.014 0.000 0.931 12 T HN 0.955 nan 8.240 nan 0.000 0.541 13 I N -0.023 120.553 120.570 0.011 0.000 2.689 13 I HA 0.770 4.940 4.170 0.001 0.000 0.299 13 I C -0.711 175.409 176.117 0.004 0.000 1.059 13 I CA -1.155 60.152 61.300 0.011 0.000 1.055 13 I CB 2.271 40.276 38.000 0.008 0.000 1.243 13 I HN 0.368 nan 8.210 nan 0.000 0.425 14 K N 6.192 126.594 120.400 0.004 0.000 2.471 14 K HA 0.679 5.000 4.320 0.001 0.000 0.252 14 K C -1.881 174.716 176.600 -0.005 0.000 0.938 14 K CA -0.612 55.674 56.287 -0.002 0.000 0.796 14 K CB 2.102 34.601 32.500 -0.002 0.000 1.161 14 K HN 0.792 nan 8.250 nan 0.000 0.425 15 I N 4.237 124.799 120.570 -0.013 0.000 2.439 15 I HA 0.320 4.490 4.170 0.001 0.000 0.285 15 I C 0.719 176.822 176.117 -0.024 0.000 1.021 15 I CA -0.386 60.902 61.300 -0.020 0.000 1.091 15 I CB 1.622 39.603 38.000 -0.032 0.000 1.242 15 I HN 1.035 nan 8.210 nan 0.000 0.439 16 G N 4.683 113.472 108.800 -0.020 0.000 2.583 16 G HA2 -0.288 3.673 3.960 0.001 0.000 0.292 16 G HA3 -0.288 3.673 3.960 0.001 0.000 0.292 16 G C 0.826 175.717 174.900 -0.014 0.000 1.203 16 G CA 0.302 45.391 45.100 -0.018 0.000 0.987 16 G HN 0.956 nan 8.290 nan 0.000 0.554 17 G N -0.057 108.734 108.800 -0.015 0.000 3.141 17 G HA2 0.417 4.378 3.960 0.001 0.000 0.218 17 G HA3 0.417 4.378 3.960 0.001 0.000 0.218 17 G C 0.641 175.533 174.900 -0.012 0.000 1.170 17 G CA 0.834 45.927 45.100 -0.012 0.000 0.769 17 G HN 0.637 nan 8.290 nan 0.000 0.546 18 Q N 0.451 120.242 119.800 -0.016 0.000 2.314 18 Q HA 0.385 4.725 4.340 0.001 0.000 0.259 18 Q C -0.744 175.248 176.000 -0.013 0.000 0.951 18 Q CA -0.370 55.424 55.803 -0.016 0.000 0.909 18 Q CB 2.200 30.924 28.738 -0.023 0.000 1.236 18 Q HN 0.135 nan 8.270 nan 0.000 0.444 19 L N 3.709 124.926 121.223 -0.010 0.000 2.265 19 L HA 0.367 4.708 4.340 0.001 0.000 0.288 19 L C -0.151 176.715 176.870 -0.007 0.000 1.058 19 L CA 0.265 55.101 54.840 -0.007 0.000 0.809 19 L CB 0.597 42.653 42.059 -0.005 0.000 1.179 19 L HN 0.522 nan 8.230 nan 0.000 0.429 20 K N 2.803 123.200 120.400 -0.006 0.000 2.263 20 K HA 0.547 4.867 4.320 0.001 0.000 0.249 20 K C -1.219 175.380 176.600 -0.001 0.000 1.076 20 K CA -0.846 55.437 56.287 -0.006 0.000 0.884 20 K CB 2.282 34.776 32.500 -0.010 0.000 1.394 20 K HN 0.554 nan 8.250 nan 0.000 0.476 21 E N -0.213 119.987 120.200 -0.001 0.000 2.369 21 E HA 0.795 5.146 4.350 0.001 0.000 0.270 21 E C -1.575 175.025 176.600 0.000 0.000 0.909 21 E CA -1.298 55.104 56.400 0.002 0.000 0.775 21 E CB 2.263 31.965 29.700 0.004 0.000 1.270 21 E HN 0.541 nan 8.360 nan 0.000 0.445 22 A N 1.269 124.090 122.820 0.003 0.000 2.606 22 A HA 0.510 4.831 4.320 0.001 0.000 0.293 22 A C -1.794 175.791 177.584 0.002 0.000 1.082 22 A CA -0.843 51.195 52.037 0.001 0.000 0.685 22 A CB 1.579 20.580 19.000 0.001 0.000 1.284 22 A HN 0.503 nan 8.150 nan 0.000 0.408 23 L N 1.469 122.691 121.223 -0.001 0.000 2.290 23 L HA 0.513 4.854 4.340 0.001 0.000 0.284 23 L C -0.569 176.298 176.870 -0.004 0.000 1.078 23 L CA -0.126 54.712 54.840 -0.003 0.000 0.815 23 L CB 0.305 42.360 42.059 -0.007 0.000 1.162 23 L HN 0.545 nan 8.230 nan 0.000 0.435 24 L N 5.285 126.505 121.223 -0.004 0.000 2.456 24 L HA 0.227 4.567 4.340 0.001 0.000 0.277 24 L C -0.273 176.590 176.870 -0.012 0.000 1.124 24 L CA 0.096 54.932 54.840 -0.007 0.000 0.880 24 L CB 0.054 42.108 42.059 -0.008 0.000 1.192 24 L HN 0.590 nan 8.230 nan 0.000 0.463 25 D N 1.945 122.338 120.400 -0.011 0.000 2.446 25 D HA 0.099 4.740 4.640 0.001 0.000 0.251 25 D C 1.232 177.525 176.300 -0.013 0.000 1.137 25 D CA -0.384 53.607 54.000 -0.014 0.000 0.890 25 D CB 1.382 42.174 40.800 -0.014 0.000 1.071 25 D HN 0.578 nan 8.370 nan 0.000 0.528 26 T N -0.272 114.274 114.554 -0.015 0.000 2.977 26 T HA -0.026 4.324 4.350 0.001 0.000 0.271 26 T C 1.717 176.411 174.700 -0.010 0.000 1.105 26 T CA 0.809 62.903 62.100 -0.010 0.000 1.116 26 T CB -0.005 68.858 68.868 -0.008 0.000 0.878 26 T HN 0.299 nan 8.240 nan 0.000 0.509 27 G N 0.635 109.426 108.800 -0.016 0.000 2.920 27 G HA2 0.489 4.450 3.960 0.001 0.000 0.208 27 G HA3 0.489 4.450 3.960 0.001 0.000 0.208 27 G C 0.416 175.308 174.900 -0.013 0.000 1.159 27 G CA 0.024 45.114 45.100 -0.016 0.000 0.784 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.402 123.216 122.820 -0.010 0.000 2.271 28 A HA 0.536 4.857 4.320 0.001 0.000 0.317 28 A C 0.638 178.222 177.584 -0.000 0.000 1.245 28 A CA -0.510 51.523 52.037 -0.007 0.000 0.857 28 A CB 0.892 19.887 19.000 -0.007 0.000 1.175 28 A HN 0.046 nan 8.150 nan 0.000 0.512 29 D N 0.903 121.305 120.400 0.004 0.000 2.178 29 D HA -0.029 4.611 4.640 0.001 0.000 0.202 29 D C -0.164 176.143 176.300 0.011 0.000 0.974 29 D CA 1.513 55.519 54.000 0.009 0.000 0.841 29 D CB 0.255 41.063 40.800 0.014 0.000 0.953 29 D HN 0.610 nan 8.370 nan 0.000 0.478 30 D N -0.471 119.936 120.400 0.012 0.000 2.527 30 D HA 0.235 4.876 4.640 0.001 0.000 0.233 30 D C -0.400 175.908 176.300 0.013 0.000 1.063 30 D CA -0.343 53.666 54.000 0.016 0.000 0.880 30 D CB 1.793 42.605 40.800 0.021 0.000 1.457 30 D HN -0.281 nan 8.370 nan 0.000 0.475 31 T N 0.728 115.293 114.554 0.018 0.000 2.771 31 T HA 0.455 4.806 4.350 0.001 0.000 0.291 31 T C -0.055 174.656 174.700 0.019 0.000 0.954 31 T CA -0.391 61.719 62.100 0.016 0.000 1.045 31 T CB 0.750 69.630 68.868 0.020 0.000 0.917 31 T HN 0.066 nan 8.240 nan 0.000 0.484 32 V N 5.579 125.499 119.914 0.010 0.000 2.623 32 V HA 0.621 4.742 4.120 0.001 0.000 0.304 32 V C -0.163 175.930 176.094 -0.001 0.000 1.054 32 V CA -1.046 61.258 62.300 0.007 0.000 0.882 32 V CB 1.461 33.283 31.823 -0.001 0.000 1.002 32 V HN 0.890 nan 8.190 nan 0.000 0.424 33 I N 0.005 120.574 120.570 -0.002 0.000 3.002 33 I HA 0.655 4.825 4.170 0.001 0.000 0.310 33 I C 0.643 176.746 176.117 -0.022 0.000 1.087 33 I CA -0.686 60.606 61.300 -0.012 0.000 1.017 33 I CB 2.724 40.716 38.000 -0.014 0.000 1.226 33 I HN 0.501 nan 8.210 nan 0.000 0.443 34 E N 1.164 121.348 120.200 -0.027 0.000 2.170 34 E HA -0.027 4.323 4.350 0.001 0.000 0.191 34 E C -0.678 175.896 176.600 -0.043 0.000 0.981 34 E CA 0.867 57.247 56.400 -0.034 0.000 0.830 34 E CB 0.217 29.900 29.700 -0.028 0.000 0.775 34 E HN 0.749 nan 8.360 nan 0.000 0.470 35 E N -0.206 119.968 120.200 -0.043 0.000 2.390 35 E HA 0.489 4.840 4.350 0.001 0.000 0.280 35 E C -1.121 175.440 176.600 -0.065 0.000 0.992 35 E CA -0.547 55.821 56.400 -0.053 0.000 0.790 35 E CB 1.335 31.010 29.700 -0.042 0.000 1.248 35 E HN -0.060 nan 8.360 nan 0.000 0.447 36 M N 1.360 120.904 119.600 -0.092 0.000 2.446 36 M HA 0.508 4.989 4.480 0.001 0.000 0.294 36 M C -1.118 175.120 176.300 -0.103 0.000 1.158 36 M CA -0.665 54.564 55.300 -0.119 0.000 0.899 36 M CB 2.422 34.898 32.600 -0.207 0.000 1.687 36 M HN 0.597 nan 8.290 nan 0.000 0.455 37 S N 4.328 119.982 115.700 -0.077 0.000 2.510 37 S HA 0.362 4.833 4.470 0.001 0.000 0.279 37 S C 0.296 174.865 174.600 -0.051 0.000 1.284 37 S CA -0.274 57.897 58.200 -0.050 0.000 1.059 37 S CB -0.250 62.929 63.200 -0.035 0.000 0.901 37 S HN 0.835 nan 8.310 nan 0.000 0.491 38 L N 4.701 125.911 121.223 -0.023 0.000 3.965 38 L HA -0.127 4.214 4.340 0.001 0.000 0.499 38 L C -1.381 175.481 176.870 -0.014 0.000 1.194 38 L CA -0.212 54.628 54.840 0.001 0.000 0.707 38 L CB -1.245 40.818 42.059 0.006 0.000 1.414 38 L HN 0.665 nan 8.230 nan 0.000 0.802 39 P HA 0.195 nan 4.420 nan 0.000 0.261 39 P C 1.039 178.377 177.300 0.064 0.000 1.268 39 P CA 1.078 64.099 63.100 -0.133 0.000 0.833 39 P CB 0.940 32.342 31.700 -0.496 0.000 1.231 40 G N 1.915 110.820 108.800 0.175 0.000 2.632 40 G HA2 -0.237 3.724 3.960 0.001 0.000 0.224 40 G HA3 -0.237 3.724 3.960 0.001 0.000 0.224 40 G C -0.435 174.697 174.900 0.387 0.000 1.341 40 G CA -0.269 44.970 45.100 0.232 0.000 0.880 40 G HN 0.742 nan 8.290 nan 0.000 0.566 41 R N -0.410 120.221 120.500 0.219 0.000 2.539 41 R HA 0.593 4.934 4.340 0.001 0.000 0.275 41 R C 0.290 176.653 176.300 0.106 0.000 1.077 41 R CA 0.205 56.336 56.100 0.052 0.000 1.097 41 R CB 0.510 30.737 30.300 -0.122 0.000 1.018 41 R HN 1.439 nan 8.270 nan 0.000 0.483 42 W N 1.597 122.791 121.300 -0.176 0.000 2.804 42 W HA 0.575 5.236 4.660 0.002 0.000 0.352 42 W C -1.264 175.091 176.519 -0.274 0.000 1.153 42 W CA -1.660 55.382 57.345 -0.504 0.000 1.119 42 W CB 0.789 29.806 29.460 -0.739 0.000 1.448 42 W HN 0.617 nan 8.180 nan 0.000 0.600 43 K N 2.989 123.387 120.400 -0.004 0.000 2.182 43 K HA 0.493 4.814 4.320 0.001 0.000 0.262 43 K C -2.379 174.337 176.600 0.195 0.000 0.957 43 K CA -2.112 54.182 56.287 0.012 0.000 0.842 43 K CB 1.581 34.070 32.500 -0.018 0.000 1.099 43 K HN 0.263 nan 8.250 nan 0.000 0.438 44 P HA 0.163 nan 4.420 nan 0.000 0.275 44 P C -1.430 175.927 177.300 0.094 0.000 1.227 44 P CA -0.273 62.946 63.100 0.199 0.000 0.781 44 P CB 1.221 33.005 31.700 0.140 0.000 0.906 45 K N 2.154 122.599 120.400 0.076 0.000 2.556 45 K HA 0.565 4.885 4.320 0.001 0.000 0.274 45 K C -1.531 175.097 176.600 0.048 0.000 0.966 45 K CA -0.811 55.504 56.287 0.048 0.000 0.865 45 K CB 1.540 34.063 32.500 0.037 0.000 1.444 45 K HN 0.295 nan 8.250 nan 0.000 0.433 46 L N 4.195 125.449 121.223 0.052 0.000 2.346 46 L HA 0.643 4.984 4.340 0.001 0.000 0.274 46 L C -0.349 176.588 176.870 0.111 0.000 1.007 46 L CA -0.664 54.224 54.840 0.081 0.000 0.818 46 L CB 1.739 43.840 42.059 0.070 0.000 1.284 46 L HN 0.587 nan 8.230 nan 0.000 0.424 47 I N -1.295 119.361 120.570 0.143 0.000 3.042 47 I HA 1.013 5.184 4.170 0.001 0.000 0.310 47 I C -0.430 175.797 176.117 0.183 0.000 1.117 47 I CA -0.685 60.704 61.300 0.148 0.000 1.003 47 I CB 2.467 40.507 38.000 0.066 0.000 1.228 47 I HN 0.543 nan 8.210 nan 0.000 0.443 48 G N 0.979 109.835 108.800 0.093 0.000 2.591 48 G HA2 0.756 4.717 3.960 0.001 0.000 0.306 48 G HA3 0.756 4.717 3.960 0.001 0.000 0.306 48 G C -0.909 173.835 174.900 -0.259 0.000 1.334 48 G CA -0.476 44.447 45.100 -0.295 0.000 0.981 48 G HN 1.131 nan 8.290 nan 0.000 0.491 49 G N -0.299 108.292 108.800 -0.349 0.000 3.058 49 G HA2 0.535 4.495 3.960 0.001 0.000 0.282 49 G HA3 0.535 4.495 3.960 0.001 0.000 0.282 49 G C -0.649 174.117 174.900 -0.223 0.000 1.248 49 G CA -0.966 44.007 45.100 -0.212 0.000 0.822 49 G HN 0.703 nan 8.290 nan 0.000 0.579 50 I N 1.346 121.832 120.570 -0.140 0.000 2.648 50 I HA 0.305 4.476 4.170 0.001 0.000 0.284 50 I C 1.526 177.566 176.117 -0.129 0.000 1.153 50 I CA 2.043 63.273 61.300 -0.117 0.000 1.426 50 I CB 0.964 38.918 38.000 -0.076 0.000 1.381 50 I HN 1.065 nan 8.210 nan 0.000 0.571 51 G N 3.744 112.470 108.800 -0.123 0.000 2.397 51 G HA2 -0.043 3.917 3.960 0.001 0.000 0.211 51 G HA3 -0.043 3.917 3.960 0.001 0.000 0.211 51 G C 0.419 175.231 174.900 -0.146 0.000 1.077 51 G CA -0.153 44.880 45.100 -0.111 0.000 0.649 51 G HN 1.478 nan 8.290 nan 0.000 0.511 52 G N -1.164 107.459 108.800 -0.295 0.000 2.278 52 G HA2 0.491 4.451 3.960 0.001 0.000 0.265 52 G HA3 0.491 4.451 3.960 0.001 0.000 0.265 52 G C -1.102 173.414 174.900 -0.640 0.000 1.329 52 G CA -0.157 44.719 45.100 -0.373 0.000 1.017 52 G HN 1.091 nan 8.290 nan 0.000 0.472 53 F N 0.674 120.622 119.950 -0.003 0.000 2.532 53 F HA 0.787 5.315 4.527 0.002 0.000 0.321 53 F C 0.738 176.536 175.800 -0.004 0.000 1.089 53 F CA -0.719 57.280 58.000 -0.003 0.000 0.926 53 F CB 2.103 41.103 39.000 -0.001 0.000 1.168 53 F HN 0.622 nan 8.300 nan 0.000 0.459 54 I N -0.768 119.887 120.570 0.142 0.000 2.689 54 I HA 0.591 4.762 4.170 0.001 0.000 0.299 54 I C -1.217 174.944 176.117 0.073 0.000 1.059 54 I CA -1.153 60.192 61.300 0.075 0.000 1.055 54 I CB 2.177 40.189 38.000 0.020 0.000 1.243 54 I HN 0.417 nan 8.210 nan 0.000 0.425 55 K N 4.284 124.712 120.400 0.047 0.000 2.276 55 K HA 0.570 4.891 4.320 0.001 0.000 0.283 55 K C -0.418 176.175 176.600 -0.010 0.000 1.044 55 K CA -0.559 55.747 56.287 0.032 0.000 0.944 55 K CB 1.744 34.265 32.500 0.036 0.000 1.012 55 K HN 0.601 nan 8.250 nan 0.000 0.472 56 V N -0.044 119.858 119.914 -0.021 0.000 3.141 56 V HA 0.576 4.697 4.120 0.001 0.000 0.312 56 V C -0.879 175.133 176.094 -0.137 0.000 1.157 56 V CA -1.355 60.899 62.300 -0.078 0.000 1.041 56 V CB 1.957 33.759 31.823 -0.035 0.000 1.071 56 V HN 0.690 nan 8.190 nan 0.000 0.441 57 R N 1.665 122.010 120.500 -0.258 0.000 2.288 57 R HA 0.475 4.816 4.340 0.001 0.000 0.326 57 R C -0.635 175.533 176.300 -0.220 0.000 0.959 57 R CA -0.364 55.458 56.100 -0.462 0.000 0.834 57 R CB 1.656 31.363 30.300 -0.989 0.000 1.157 57 R HN 0.878 nan 8.270 nan 0.000 0.470 58 Q N 3.168 122.883 119.800 -0.141 0.000 2.256 58 Q HA 0.214 4.555 4.340 0.001 0.000 0.254 58 Q C -1.372 174.459 176.000 -0.282 0.000 0.916 58 Q CA -0.342 55.400 55.803 -0.103 0.000 0.932 58 Q CB 0.748 29.476 28.738 -0.017 0.000 1.207 58 Q HN 0.515 nan 8.270 nan 0.000 0.426 59 Y N 2.398 122.752 120.300 0.089 0.000 2.350 59 Y HA 0.329 4.879 4.550 0.001 0.000 0.338 59 Y C -0.424 175.510 175.900 0.056 0.000 0.961 59 Y CA -0.981 57.169 58.100 0.084 0.000 1.100 59 Y CB 1.708 40.212 38.460 0.073 0.000 1.179 59 Y HN 0.602 nan 8.280 nan 0.000 0.454 60 D N 2.073 122.581 120.400 0.180 0.000 2.326 60 D HA 0.219 4.860 4.640 0.001 0.000 0.251 60 D C -0.304 176.059 176.300 0.105 0.000 1.023 60 D CA -0.318 53.749 54.000 0.113 0.000 0.966 60 D CB 1.308 42.152 40.800 0.073 0.000 1.156 60 D HN 0.608 nan 8.370 nan 0.000 0.494 61 Q N -0.281 119.563 119.800 0.074 0.000 2.468 61 Q HA -0.164 4.177 4.340 0.001 0.000 0.289 61 Q C -0.436 175.597 176.000 0.055 0.000 1.299 61 Q CA 0.322 56.159 55.803 0.057 0.000 0.838 61 Q CB -0.916 27.853 28.738 0.051 0.000 1.195 61 Q HN 0.363 nan 8.270 nan 0.000 0.456 62 I N 1.219 121.823 120.570 0.058 0.000 2.395 62 I HA 0.240 4.411 4.170 0.001 0.000 0.289 62 I C 0.904 177.037 176.117 0.027 0.000 1.023 62 I CA -0.349 60.974 61.300 0.039 0.000 1.350 62 I CB 0.720 38.743 38.000 0.038 0.000 1.409 62 I HN 0.155 nan 8.210 nan 0.000 0.507 63 I N 7.395 127.975 120.570 0.018 0.000 2.352 63 I HA 0.352 4.522 4.170 0.001 0.000 0.290 63 I C 0.077 176.200 176.117 0.011 0.000 1.036 63 I CA -0.049 61.260 61.300 0.015 0.000 1.336 63 I CB 1.012 39.020 38.000 0.012 0.000 1.407 63 I HN 0.441 nan 8.210 nan 0.000 0.497 64 I N 6.132 126.711 120.570 0.016 0.000 2.569 64 I HA 0.345 4.516 4.170 0.001 0.000 0.290 64 I C -0.736 175.395 176.117 0.023 0.000 1.088 64 I CA -0.430 60.879 61.300 0.015 0.000 1.047 64 I CB 2.076 40.085 38.000 0.015 0.000 1.237 64 I HN 0.591 nan 8.210 nan 0.000 0.421 65 E N 7.431 127.643 120.200 0.020 0.000 2.174 65 E HA 0.518 4.869 4.350 0.001 0.000 0.282 65 E C -1.376 175.247 176.600 0.038 0.000 0.992 65 E CA -0.574 55.843 56.400 0.029 0.000 0.803 65 E CB 1.252 30.960 29.700 0.014 0.000 1.090 65 E HN 0.514 nan 8.360 nan 0.000 0.396 66 I N 3.950 124.560 120.570 0.067 0.000 2.411 66 I HA 0.319 4.489 4.170 0.001 0.000 0.284 66 I C 0.337 176.525 176.117 0.118 0.000 1.012 66 I CA -0.574 60.769 61.300 0.071 0.000 1.119 66 I CB 1.730 39.764 38.000 0.057 0.000 1.261 66 I HN 0.800 nan 8.210 nan 0.000 0.448 67 A N 4.805 127.678 122.820 0.088 0.000 2.748 67 A HA -0.128 4.192 4.320 0.001 0.000 0.297 67 A C 1.507 179.165 177.584 0.122 0.000 1.508 67 A CA 1.166 53.269 52.037 0.110 0.000 0.799 67 A CB -1.797 17.282 19.000 0.132 0.000 1.011 67 A HN 1.801 nan 8.150 nan 0.000 0.500 68 G N -2.760 106.062 108.800 0.036 0.000 2.194 68 G HA2 -0.223 3.738 3.960 0.001 0.000 0.236 68 G HA3 -0.223 3.738 3.960 0.001 0.000 0.236 68 G C -0.067 174.711 174.900 -0.204 0.000 0.987 68 G CA 0.487 45.531 45.100 -0.093 0.000 0.635 68 G HN 1.474 nan 8.290 nan 0.000 0.520 69 H N 0.326 119.398 119.070 0.004 0.000 2.459 69 H HA 0.506 5.063 4.556 0.001 0.000 0.332 69 H C 0.010 175.341 175.328 0.004 0.000 1.094 69 H CA -0.490 55.560 56.048 0.004 0.000 1.224 69 H CB 1.925 31.689 29.762 0.005 0.000 1.449 69 H HN 0.148 nan 8.280 nan 0.000 0.484 70 K N 1.667 122.125 120.400 0.096 0.000 2.276 70 K HA 0.501 4.822 4.320 0.001 0.000 0.283 70 K C -0.956 175.682 176.600 0.064 0.000 1.044 70 K CA -0.352 55.971 56.287 0.061 0.000 0.944 70 K CB 0.651 33.172 32.500 0.034 0.000 1.012 70 K HN 0.731 nan 8.250 nan 0.000 0.472 71 A N 4.477 127.325 122.820 0.048 0.000 2.454 71 A HA 0.753 5.074 4.320 0.001 0.000 0.302 71 A C -1.209 176.393 177.584 0.030 0.000 1.079 71 A CA -0.846 51.214 52.037 0.037 0.000 0.731 71 A CB 0.885 19.905 19.000 0.034 0.000 1.299 71 A HN 0.686 nan 8.150 nan 0.000 0.413 72 I N 1.181 121.768 120.570 0.028 0.000 2.478 72 I HA 0.672 4.843 4.170 0.001 0.000 0.287 72 I C 0.453 176.588 176.117 0.030 0.000 1.042 72 I CA -0.140 61.176 61.300 0.028 0.000 1.067 72 I CB 2.094 40.110 38.000 0.026 0.000 1.233 72 I HN 1.010 nan 8.210 nan 0.000 0.431 73 G N 3.346 112.167 108.800 0.035 0.000 2.348 73 G HA2 0.272 4.233 3.960 0.001 0.000 0.296 73 G HA3 0.272 4.233 3.960 0.001 0.000 0.296 73 G C -1.310 173.620 174.900 0.051 0.000 1.258 73 G CA -0.500 44.623 45.100 0.039 0.000 0.868 73 G HN 0.307 nan 8.290 nan 0.000 0.488 74 T N 0.487 115.073 114.554 0.053 0.000 2.817 74 T HA 0.541 4.892 4.350 0.001 0.000 0.293 74 T C -0.199 174.545 174.700 0.073 0.000 0.964 74 T CA -0.035 62.107 62.100 0.070 0.000 1.085 74 T CB 1.317 70.219 68.868 0.058 0.000 0.921 74 T HN 0.578 nan 8.240 nan 0.000 0.502 75 V N 5.154 125.132 119.914 0.107 0.000 2.540 75 V HA 0.445 4.566 4.120 0.001 0.000 0.302 75 V C -0.180 176.004 176.094 0.150 0.000 1.035 75 V CA -0.940 61.421 62.300 0.102 0.000 0.873 75 V CB 1.634 33.503 31.823 0.077 0.000 0.992 75 V HN 0.717 nan 8.190 nan 0.000 0.428 76 L N 4.782 126.064 121.223 0.098 0.000 2.289 76 L HA 0.625 4.965 4.340 0.001 0.000 0.285 76 L C -0.494 176.419 176.870 0.071 0.000 1.049 76 L CA -0.760 54.130 54.840 0.084 0.000 0.804 76 L CB 1.662 43.743 42.059 0.037 0.000 1.195 76 L HN 0.328 nan 8.230 nan 0.000 0.428 77 V N 2.267 122.224 119.914 0.071 0.000 2.370 77 V HA 0.880 5.001 4.120 0.001 0.000 0.283 77 V C 0.475 176.526 176.094 -0.072 0.000 1.023 77 V CA -0.156 62.147 62.300 0.006 0.000 0.857 77 V CB 1.131 32.976 31.823 0.037 0.000 0.985 77 V HN 0.997 nan 8.190 nan 0.000 0.443 78 G N 5.266 114.029 108.800 -0.062 0.000 2.488 78 G HA2 0.521 4.481 3.960 0.001 0.000 0.301 78 G HA3 0.521 4.481 3.960 0.001 0.000 0.301 78 G C -3.158 171.712 174.900 -0.051 0.000 1.339 78 G CA -0.682 44.375 45.100 -0.072 0.000 0.803 78 G HN 0.389 nan 8.290 nan 0.000 0.482 79 P HA 0.192 nan 4.420 nan 0.000 0.226 79 P C 0.027 177.310 177.300 -0.028 0.000 1.783 79 P CA 0.222 63.302 63.100 -0.033 0.000 0.980 79 P CB 0.057 31.740 31.700 -0.028 0.000 1.967 80 T N 1.823 116.361 114.554 -0.028 0.000 2.806 80 T HA 0.322 4.673 4.350 0.001 0.000 0.290 80 T C -1.533 173.153 174.700 -0.023 0.000 0.966 80 T CA -2.098 59.987 62.100 -0.025 0.000 1.060 80 T CB 0.829 69.684 68.868 -0.022 0.000 0.927 80 T HN -0.028 nan 8.240 nan 0.000 0.485 81 P HA 0.099 nan 4.420 nan 0.000 0.223 81 P C -0.093 177.197 177.300 -0.017 0.000 1.151 81 P CA 0.372 63.460 63.100 -0.019 0.000 0.787 81 P CB 0.245 31.933 31.700 -0.020 0.000 0.788 82 V N -0.638 119.266 119.914 -0.017 0.000 2.932 82 V HA 0.371 4.492 4.120 0.001 0.000 0.307 82 V C -1.326 174.760 176.094 -0.013 0.000 1.147 82 V CA -1.140 61.152 62.300 -0.014 0.000 0.951 82 V CB 2.017 33.833 31.823 -0.012 0.000 1.031 82 V HN -0.241 nan 8.190 nan 0.000 0.426 83 N N 5.660 124.354 118.700 -0.011 0.000 2.458 83 N HA 0.386 5.127 4.740 0.001 0.000 0.258 83 N C -0.365 175.141 175.510 -0.008 0.000 1.219 83 N CA 0.359 53.403 53.050 -0.010 0.000 0.902 83 N CB 0.649 39.131 38.487 -0.009 0.000 1.076 83 N HN 0.792 nan 8.380 nan 0.000 0.455 84 I N -1.068 119.498 120.570 -0.006 0.000 2.498 84 I HA 0.472 4.642 4.170 0.001 0.000 0.290 84 I C -0.799 175.317 176.117 -0.001 0.000 1.032 84 I CA -0.990 60.307 61.300 -0.005 0.000 1.073 84 I CB 1.772 39.767 38.000 -0.009 0.000 1.251 84 I HN 0.047 nan 8.210 nan 0.000 0.426 85 I N 5.226 125.796 120.570 -0.001 0.000 2.297 85 I HA 0.459 4.629 4.170 0.001 0.000 0.291 85 I C 0.945 177.062 176.117 -0.001 0.000 1.033 85 I CA 0.118 61.419 61.300 0.002 0.000 1.253 85 I CB 0.564 38.565 38.000 0.002 0.000 1.396 85 I HN 0.881 nan 8.210 nan 0.000 0.476 86 G N 5.763 114.564 108.800 0.002 0.000 2.557 86 G HA2 0.388 4.349 3.960 0.001 0.000 0.302 86 G HA3 0.388 4.349 3.960 0.001 0.000 0.302 86 G C 0.857 175.758 174.900 0.001 0.000 1.311 86 G CA -0.536 44.565 45.100 0.001 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.117 120.618 120.500 0.001 0.000 2.152 87 R HA -0.123 4.218 4.340 0.001 0.000 0.232 87 R C 2.404 178.706 176.300 0.003 0.000 1.117 87 R CA 1.329 57.429 56.100 0.000 0.000 0.981 87 R CB -0.159 30.142 30.300 0.001 0.000 0.870 87 R HN 0.703 nan 8.270 nan 0.000 0.451 88 N N 1.345 120.050 118.700 0.008 0.000 2.205 88 N HA -0.202 4.539 4.740 0.001 0.000 0.186 88 N C 1.529 177.045 175.510 0.010 0.000 1.015 88 N CA 1.523 54.579 53.050 0.011 0.000 0.862 88 N CB -0.286 38.211 38.487 0.017 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.272 120.956 121.223 0.008 0.000 2.408 89 L HA 0.216 4.556 4.340 0.001 0.000 0.215 89 L C 2.455 179.323 176.870 -0.004 0.000 1.081 89 L CA -0.011 54.833 54.840 0.007 0.000 0.840 89 L CB -0.165 41.901 42.059 0.012 0.000 1.002 89 L HN -0.012 nan 8.230 nan 0.000 0.468 90 L N 0.287 121.505 121.223 -0.009 0.000 2.083 90 L HA -0.192 4.149 4.340 0.001 0.000 0.209 90 L C 2.842 179.695 176.870 -0.028 0.000 1.083 90 L CA 1.985 56.812 54.840 -0.022 0.000 0.752 90 L CB -0.954 41.094 42.059 -0.018 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.471 111.074 114.554 -0.016 0.000 2.833 91 T HA -0.232 4.118 4.350 0.001 0.000 0.269 91 T C 1.730 176.420 174.700 -0.017 0.000 1.054 91 T CA 1.037 63.127 62.100 -0.016 0.000 1.135 91 T CB -0.265 68.599 68.868 -0.007 0.000 0.869 91 T HN 0.400 nan 8.240 nan 0.000 0.466 92 Q N 0.822 120.616 119.800 -0.011 0.000 2.297 92 Q HA 0.155 4.495 4.340 0.001 0.000 0.204 92 Q C 2.252 178.243 176.000 -0.014 0.000 0.962 92 Q CA 1.128 56.929 55.803 -0.004 0.000 0.879 92 Q CB -0.328 28.416 28.738 0.009 0.000 0.947 92 Q HN 0.855 nan 8.270 nan 0.000 0.462 93 I N -4.224 116.318 120.570 -0.047 0.000 3.875 93 I HA 0.389 4.560 4.170 0.001 0.000 0.329 93 I C 0.779 176.791 176.117 -0.175 0.000 1.295 93 I CA 0.420 61.648 61.300 -0.120 0.000 1.129 93 I CB 0.103 38.000 38.000 -0.172 0.000 1.008 93 I HN 0.118 nan 8.210 nan 0.000 0.413 94 G N 1.769 110.513 108.800 -0.093 0.000 2.147 94 G HA2 -0.221 3.739 3.960 0.001 0.000 0.244 94 G HA3 -0.221 3.739 3.960 0.001 0.000 0.244 94 G C 0.349 175.199 174.900 -0.083 0.000 1.005 94 G CA 0.045 45.098 45.100 -0.078 0.000 0.713 94 G HN 0.948 nan 8.290 nan 0.000 0.515 95 A N 0.165 122.935 122.820 -0.082 0.000 2.401 95 A HA 0.806 5.127 4.320 0.001 0.000 0.259 95 A C 0.796 178.358 177.584 -0.038 0.000 1.103 95 A CA 1.089 53.087 52.037 -0.065 0.000 0.789 95 A CB 0.504 19.468 19.000 -0.061 0.000 1.035 95 A HN 1.851 nan 8.150 nan 0.000 0.491 96 T N 0.121 114.658 114.554 -0.029 0.000 2.906 96 T HA 0.659 5.009 4.350 0.001 0.000 0.295 96 T C -0.558 174.142 174.700 -0.001 0.000 1.075 96 T CA -0.710 61.381 62.100 -0.015 0.000 1.005 96 T CB 0.923 69.779 68.868 -0.021 0.000 1.136 96 T HN 0.429 nan 8.240 nan 0.000 0.498 97 L N 2.230 123.463 121.223 0.017 0.000 2.289 97 L HA 0.556 4.896 4.340 0.001 0.000 0.285 97 L C -0.485 176.423 176.870 0.064 0.000 1.049 97 L CA -0.767 54.106 54.840 0.054 0.000 0.804 97 L CB 1.041 43.154 42.059 0.090 0.000 1.195 97 L HN 0.729 nan 8.230 nan 0.000 0.428 98 N N 3.333 122.086 118.700 0.089 0.000 2.238 98 N HA 0.780 5.521 4.740 0.001 0.000 0.302 98 N C -1.121 174.492 175.510 0.170 0.000 1.072 98 N CA -0.433 52.637 53.050 0.032 0.000 0.792 98 N CB 2.130 40.618 38.487 0.001 0.000 1.425 98 N HN 0.392 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574