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 1k6p_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 1.302 121.114 119.800 0.019 0.000 2.322 2 Q HA 0.743 5.118 4.340 0.058 0.000 0.265 2 Q C -1.308 174.708 176.000 0.028 0.000 0.985 2 Q CA -0.628 55.188 55.803 0.021 0.000 0.849 2 Q CB 1.087 29.842 28.738 0.030 0.000 1.274 2 Q HN 0.440 nan 8.270 nan 0.000 0.449 3 I N 3.604 124.187 120.570 0.022 0.000 2.436 3 I HA 0.320 4.524 4.170 0.058 0.000 0.289 3 I C 0.232 176.368 176.117 0.030 0.000 1.010 3 I CA -0.900 60.416 61.300 0.028 0.000 1.098 3 I CB 2.039 40.045 38.000 0.011 0.000 1.266 3 I HN 0.727 nan 8.210 nan 0.000 0.434 4 T N 3.433 118.025 114.554 0.064 0.000 2.849 4 T HA 0.498 4.883 4.350 0.058 0.000 0.284 4 T C 0.445 175.139 174.700 -0.010 0.000 1.004 4 T CA -0.613 61.529 62.100 0.070 0.000 1.021 4 T CB 1.386 70.415 68.868 0.269 0.000 1.013 4 T HN 0.495 nan 8.240 nan 0.000 0.527 5 L N -0.247 120.860 121.223 -0.195 0.000 2.910 5 L HA 0.322 4.697 4.340 0.058 0.000 0.252 5 L C 0.890 177.598 176.870 -0.271 0.000 1.195 5 L CA -0.538 54.165 54.840 -0.229 0.000 1.003 5 L CB -0.189 41.709 42.059 -0.269 0.000 1.328 5 L HN 0.760 nan 8.230 nan 0.000 0.540 6 W N 1.374 122.668 121.300 -0.011 0.000 2.595 6 W HA 0.006 4.702 4.660 0.059 0.000 0.257 6 W C 1.392 177.905 176.519 -0.011 0.000 1.267 6 W CA 0.448 57.786 57.345 -0.012 0.000 1.300 6 W CB -0.140 29.314 29.460 -0.009 0.000 1.120 6 W HN 0.029 nan 8.180 nan 0.000 0.618 7 K N 0.782 121.276 120.400 0.157 0.000 2.395 7 K HA 0.547 4.901 4.320 0.058 0.000 0.247 7 K C -0.113 176.508 176.600 0.035 0.000 0.973 7 K CA -1.130 55.212 56.287 0.092 0.000 0.828 7 K CB 0.632 33.189 32.500 0.094 0.000 1.272 7 K HN -0.055 nan 8.250 nan 0.000 0.439 8 R N 2.227 122.738 120.500 0.019 0.000 2.537 8 R HA 0.064 4.438 4.340 0.058 0.000 0.281 8 R C -1.875 174.426 176.300 0.003 0.000 0.988 8 R CA -1.046 55.054 56.100 0.000 0.000 1.077 8 R CB 0.378 30.678 30.300 -0.000 0.000 0.932 8 R HN 0.519 nan 8.270 nan 0.000 0.409 9 P HA 0.090 nan 4.420 nan 0.000 0.244 9 P C -0.685 176.612 177.300 -0.005 0.000 1.769 9 P CA 0.196 63.293 63.100 -0.006 0.000 1.102 9 P CB 0.128 31.817 31.700 -0.018 0.000 1.937 10 L N 3.176 124.400 121.223 0.002 0.000 2.325 10 L HA 0.598 4.972 4.340 0.058 0.000 0.279 10 L C 0.817 177.690 176.870 0.004 0.000 1.054 10 L CA -0.938 53.902 54.840 0.001 0.000 0.804 10 L CB 1.789 43.849 42.059 0.003 0.000 1.200 10 L HN 0.122 nan 8.230 nan 0.000 0.436 11 V N -1.144 118.771 119.914 0.003 0.000 3.130 11 V HA 0.606 4.761 4.120 0.058 0.000 0.310 11 V C -0.242 175.856 176.094 0.006 0.000 1.158 11 V CA -0.614 61.691 62.300 0.007 0.000 1.029 11 V CB 1.938 33.766 31.823 0.008 0.000 1.057 11 V HN 0.654 nan 8.190 nan 0.000 0.436 12 T N 4.109 118.670 114.554 0.010 0.000 2.889 12 T HA 0.725 5.109 4.350 0.058 0.000 0.291 12 T C -0.061 174.645 174.700 0.010 0.000 0.995 12 T CA 0.075 62.179 62.100 0.008 0.000 1.092 12 T CB 0.654 69.527 68.868 0.008 0.000 0.954 12 T HN 1.014 nan 8.240 nan 0.000 0.506 13 I N -0.008 120.564 120.570 0.003 0.000 2.828 13 I HA 0.768 4.972 4.170 0.058 0.000 0.302 13 I C -0.666 175.449 176.117 -0.003 0.000 1.101 13 I CA -1.427 59.875 61.300 0.003 0.000 1.031 13 I CB 2.392 40.391 38.000 -0.001 0.000 1.231 13 I HN 0.422 nan 8.210 nan 0.000 0.427 14 R N 5.393 125.892 120.500 -0.002 0.000 2.437 14 R HA 0.794 5.169 4.340 0.058 0.000 0.310 14 R C -1.811 174.481 176.300 -0.013 0.000 0.955 14 R CA -0.628 55.467 56.100 -0.008 0.000 0.851 14 R CB 1.846 32.143 30.300 -0.005 0.000 1.161 14 R HN 0.923 nan 8.270 nan 0.000 0.446 15 I N 2.835 123.392 120.570 -0.023 0.000 2.752 15 I HA 0.395 4.600 4.170 0.058 0.000 0.295 15 I C 0.451 176.544 176.117 -0.041 0.000 1.219 15 I CA 0.009 61.289 61.300 -0.032 0.000 1.030 15 I CB 2.140 40.114 38.000 -0.043 0.000 1.259 15 I HN 0.874 nan 8.210 nan 0.000 0.423 16 G N 4.356 113.130 108.800 -0.043 0.000 2.233 16 G HA2 -0.168 3.827 3.960 0.058 0.000 0.270 16 G HA3 -0.168 3.827 3.960 0.058 0.000 0.270 16 G C 1.055 175.937 174.900 -0.030 0.000 1.011 16 G CA 0.552 45.626 45.100 -0.044 0.000 0.762 16 G HN 2.174 nan 8.290 nan 0.000 0.511 17 G N -1.686 107.100 108.800 -0.022 0.000 2.143 17 G HA2 -0.145 3.849 3.960 0.058 0.000 0.248 17 G HA3 -0.145 3.849 3.960 0.058 0.000 0.248 17 G C 0.054 174.944 174.900 -0.017 0.000 0.991 17 G CA 1.400 46.490 45.100 -0.016 0.000 0.689 17 G HN 1.595 nan 8.290 nan 0.000 0.522 18 Q N -0.670 119.118 119.800 -0.022 0.000 2.394 18 Q HA 0.742 5.116 4.340 0.058 0.000 0.273 18 Q C -0.183 175.806 176.000 -0.019 0.000 1.089 18 Q CA -1.072 54.718 55.803 -0.021 0.000 0.812 18 Q CB 1.342 30.064 28.738 -0.027 0.000 1.353 18 Q HN 0.286 nan 8.270 nan 0.000 0.438 19 L N 2.782 123.996 121.223 -0.015 0.000 2.357 19 L HA 0.598 4.973 4.340 0.058 0.000 0.273 19 L C -0.294 176.568 176.870 -0.014 0.000 1.080 19 L CA -0.364 54.469 54.840 -0.012 0.000 0.803 19 L CB 1.226 43.281 42.059 -0.008 0.000 1.174 19 L HN 0.620 nan 8.230 nan 0.000 0.443 20 K N 1.386 121.778 120.400 -0.013 0.000 2.555 20 K HA 0.375 4.730 4.320 0.058 0.000 0.279 20 K C -1.489 175.105 176.600 -0.010 0.000 0.986 20 K CA -0.968 55.310 56.287 -0.014 0.000 0.880 20 K CB 2.529 35.017 32.500 -0.021 0.000 1.474 20 K HN 0.347 nan 8.250 nan 0.000 0.433 21 E N 0.781 120.975 120.200 -0.010 0.000 2.197 21 E HA 0.553 4.938 4.350 0.058 0.000 0.281 21 E C -1.523 175.071 176.600 -0.010 0.000 0.995 21 E CA -0.272 56.123 56.400 -0.007 0.000 0.808 21 E CB 1.489 31.185 29.700 -0.006 0.000 1.093 21 E HN 0.590 nan 8.360 nan 0.000 0.394 22 A N 3.942 126.757 122.820 -0.008 0.000 2.515 22 A HA 0.557 4.912 4.320 0.058 0.000 0.296 22 A C -1.733 175.845 177.584 -0.010 0.000 1.094 22 A CA -0.792 51.238 52.037 -0.010 0.000 0.718 22 A CB 1.338 20.332 19.000 -0.010 0.000 1.307 22 A HN 0.576 nan 8.150 nan 0.000 0.408 23 L N 2.300 123.515 121.223 -0.013 0.000 2.296 23 L HA 0.498 4.872 4.340 0.058 0.000 0.286 23 L C -1.001 175.859 176.870 -0.017 0.000 1.023 23 L CA -0.500 54.331 54.840 -0.015 0.000 0.812 23 L CB 0.780 42.829 42.059 -0.017 0.000 1.223 23 L HN 0.720 nan 8.230 nan 0.000 0.421 24 L N 5.233 126.445 121.223 -0.018 0.000 2.385 24 L HA 0.184 4.558 4.340 0.058 0.000 0.281 24 L C -0.265 176.590 176.870 -0.025 0.000 1.106 24 L CA 0.044 54.871 54.840 -0.021 0.000 0.856 24 L CB 0.412 42.457 42.059 -0.023 0.000 1.186 24 L HN 0.544 nan 8.230 nan 0.000 0.453 25 D N 2.002 122.387 120.400 -0.024 0.000 2.446 25 D HA 0.100 4.775 4.640 0.058 0.000 0.251 25 D C 1.200 177.485 176.300 -0.025 0.000 1.137 25 D CA -0.411 53.573 54.000 -0.027 0.000 0.890 25 D CB 1.406 42.190 40.800 -0.027 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.253 114.285 114.554 -0.026 0.000 3.007 26 T HA 0.016 4.400 4.350 0.058 0.000 0.270 26 T C 1.658 176.344 174.700 -0.022 0.000 1.107 26 T CA 0.725 62.812 62.100 -0.021 0.000 1.118 26 T CB 0.077 68.934 68.868 -0.018 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.535 109.318 108.800 -0.028 0.000 3.042 27 G HA2 0.510 4.504 3.960 0.058 0.000 0.212 27 G HA3 0.510 4.504 3.960 0.058 0.000 0.212 27 G C 0.455 175.336 174.900 -0.032 0.000 1.166 27 G CA 0.022 45.103 45.100 -0.030 0.000 0.767 27 G HN 0.803 nan 8.290 nan 0.000 0.546 28 A N 0.491 123.294 122.820 -0.029 0.000 2.274 28 A HA 0.518 4.872 4.320 0.058 0.000 0.309 28 A C 0.734 178.305 177.584 -0.022 0.000 1.226 28 A CA -0.470 51.549 52.037 -0.030 0.000 0.853 28 A CB 0.790 19.773 19.000 -0.029 0.000 1.146 28 A HN 0.058 nan 8.150 nan 0.000 0.518 29 D N 0.990 121.378 120.400 -0.021 0.000 2.144 29 D HA -0.049 4.626 4.640 0.058 0.000 0.200 29 D C -0.001 176.296 176.300 -0.005 0.000 0.978 29 D CA 1.499 55.492 54.000 -0.011 0.000 0.833 29 D CB 0.276 41.071 40.800 -0.009 0.000 0.961 29 D HN 0.635 nan 8.370 nan 0.000 0.470 30 D N -0.548 119.847 120.400 -0.007 0.000 2.497 30 D HA 0.265 4.940 4.640 0.058 0.000 0.243 30 D C -0.335 175.964 176.300 -0.002 0.000 1.039 30 D CA -0.354 53.647 54.000 0.001 0.000 1.052 30 D CB 1.498 42.303 40.800 0.009 0.000 1.344 30 D HN -0.265 nan 8.370 nan 0.000 0.553 31 T N 0.417 114.975 114.554 0.006 0.000 2.799 31 T HA 0.437 4.821 4.350 0.058 0.000 0.286 31 T C -0.456 174.248 174.700 0.006 0.000 0.973 31 T CA -0.502 61.600 62.100 0.003 0.000 1.035 31 T CB 1.159 70.031 68.868 0.008 0.000 0.932 31 T HN 0.129 nan 8.240 nan 0.000 0.469 32 V N 6.043 125.955 119.914 -0.004 0.000 2.623 32 V HA 0.621 4.775 4.120 0.058 0.000 0.304 32 V C -1.254 174.832 176.094 -0.014 0.000 1.054 32 V CA -0.799 61.498 62.300 -0.005 0.000 0.882 32 V CB 1.159 32.975 31.823 -0.011 0.000 1.002 32 V HN 0.776 nan 8.190 nan 0.000 0.424 33 L N 4.585 125.797 121.223 -0.018 0.000 2.334 33 L HA 0.644 5.019 4.340 0.058 0.000 0.270 33 L C 0.443 177.292 176.870 -0.036 0.000 1.018 33 L CA -0.875 53.947 54.840 -0.030 0.000 0.811 33 L CB 1.835 43.869 42.059 -0.043 0.000 1.271 33 L HN 0.596 nan 8.230 nan 0.000 0.443 34 E N 0.652 120.829 120.200 -0.037 0.000 2.428 34 E HA 0.016 4.401 4.350 0.058 0.000 0.257 34 E C -0.524 176.046 176.600 -0.049 0.000 1.197 34 E CA -0.470 55.907 56.400 -0.038 0.000 0.974 34 E CB 0.409 30.089 29.700 -0.033 0.000 0.976 34 E HN 0.342 nan 8.360 nan 0.000 0.463 35 E N 1.647 121.817 120.200 -0.050 0.000 2.558 35 E HA -0.032 4.353 4.350 0.058 0.000 0.255 35 E C 0.082 176.644 176.600 -0.064 0.000 0.968 35 E CA 0.922 57.285 56.400 -0.061 0.000 0.939 35 E CB -0.003 29.666 29.700 -0.052 0.000 0.921 35 E HN 0.406 nan 8.360 nan 0.000 0.477 36 M N 0.623 120.173 119.600 -0.082 0.000 2.895 36 M HA 0.369 4.884 4.480 0.058 0.000 0.271 36 M C -1.577 174.657 176.300 -0.110 0.000 1.174 36 M CA -0.913 54.336 55.300 -0.086 0.000 0.816 36 M CB 1.450 33.995 32.600 -0.092 0.000 1.647 36 M HN -0.001 nan 8.290 nan 0.000 0.506 37 N N 0.736 119.378 118.700 -0.096 0.000 2.438 37 N HA 0.762 5.536 4.740 0.058 0.000 0.282 37 N C -1.620 173.786 175.510 -0.173 0.000 1.037 37 N CA -0.484 52.511 53.050 -0.092 0.000 0.942 37 N CB 1.613 40.081 38.487 -0.031 0.000 1.136 37 N HN 0.435 nan 8.380 nan 0.000 0.481 38 L N 2.766 123.826 121.223 -0.272 0.000 2.381 38 L HA 0.614 4.988 4.340 0.058 0.000 0.268 38 L C -2.114 174.693 176.870 -0.104 0.000 0.997 38 L CA -1.930 52.664 54.840 -0.409 0.000 0.818 38 L CB 2.205 43.571 42.059 -1.154 0.000 1.310 38 L HN 0.381 nan 8.230 nan 0.000 0.416 39 P HA 0.435 nan 4.420 nan 0.000 0.274 39 P C -0.131 177.300 177.300 0.217 0.000 1.231 39 P CA 0.206 63.367 63.100 0.101 0.000 0.790 39 P CB 1.518 33.249 31.700 0.051 0.000 0.951 40 G N -0.851 108.091 108.800 0.237 0.000 2.541 40 G HA2 0.319 4.313 3.960 0.058 0.000 0.686 40 G HA3 0.319 4.313 3.960 0.058 0.000 0.686 40 G C -0.538 174.517 174.900 0.259 0.000 1.286 40 G CA -0.430 44.814 45.100 0.241 0.000 0.894 40 G HN 0.687 nan 8.290 nan 0.000 0.575 41 R N -0.150 120.421 120.500 0.118 0.000 2.441 41 R HA 0.696 5.071 4.340 0.058 0.000 0.284 41 R C 0.465 176.717 176.300 -0.081 0.000 1.070 41 R CA 0.536 56.624 56.100 -0.019 0.000 1.047 41 R CB 0.486 30.743 30.300 -0.071 0.000 1.016 41 R HN 1.813 nan 8.270 nan 0.000 0.477 42 W N 0.560 121.665 121.300 -0.324 0.000 2.864 42 W HA 0.710 5.396 4.660 0.043 0.000 0.343 42 W C -1.111 175.248 176.519 -0.268 0.000 1.109 42 W CA -1.158 55.873 57.345 -0.523 0.000 1.192 42 W CB 1.255 30.111 29.460 -1.006 0.000 1.426 42 W HN 0.505 nan 8.180 nan 0.000 0.529 43 K N 2.177 122.631 120.400 0.090 0.000 2.316 43 K HA 0.422 4.777 4.320 0.058 0.000 0.251 43 K C -2.562 174.197 176.600 0.264 0.000 0.934 43 K CA -1.787 54.523 56.287 0.039 0.000 0.802 43 K CB 2.589 35.083 32.500 -0.009 0.000 1.171 43 K HN -0.005 nan 8.250 nan 0.000 0.426 44 P HA 0.073 nan 4.420 nan 0.000 0.271 44 P C -1.224 176.164 177.300 0.148 0.000 1.216 44 P CA -0.058 63.211 63.100 0.283 0.000 0.771 44 P CB 0.664 32.496 31.700 0.220 0.000 0.864 45 K N 2.774 123.252 120.400 0.129 0.000 2.512 45 K HA 0.636 4.991 4.320 0.058 0.000 0.263 45 K C -1.373 175.287 176.600 0.099 0.000 0.966 45 K CA -0.753 55.592 56.287 0.096 0.000 0.851 45 K CB 1.557 34.108 32.500 0.085 0.000 1.395 45 K HN 0.352 nan 8.250 nan 0.000 0.440 46 M N 4.487 124.156 119.600 0.115 0.000 2.395 46 M HA 0.486 5.001 4.480 0.058 0.000 0.307 46 M C -0.645 175.780 176.300 0.208 0.000 1.091 46 M CA -0.953 54.448 55.300 0.169 0.000 0.919 46 M CB 1.783 34.497 32.600 0.189 0.000 1.662 46 M HN 0.564 nan 8.290 nan 0.000 0.440 47 I N -0.888 119.782 120.570 0.165 0.000 2.828 47 I HA 1.041 5.245 4.170 0.058 0.000 0.302 47 I C -0.461 175.491 176.117 -0.276 0.000 1.101 47 I CA -0.815 60.497 61.300 0.020 0.000 1.031 47 I CB 2.316 40.300 38.000 -0.027 0.000 1.231 47 I HN 0.671 nan 8.210 nan 0.000 0.427 48 G N 1.438 109.815 108.800 -0.705 0.000 2.498 48 G HA2 0.813 4.808 3.960 0.058 0.000 0.312 48 G HA3 0.813 4.808 3.960 0.058 0.000 0.312 48 G C -0.788 173.763 174.900 -0.581 0.000 1.230 48 G CA -0.486 43.864 45.100 -1.251 0.000 0.968 48 G HN 1.117 nan 8.290 nan 0.000 0.481 49 G N -0.897 107.642 108.800 -0.435 0.000 2.896 49 G HA2 0.413 4.408 3.960 0.058 0.000 0.247 49 G HA3 0.413 4.408 3.960 0.058 0.000 0.247 49 G C 0.662 175.465 174.900 -0.161 0.000 1.187 49 G CA -0.360 44.603 45.100 -0.228 0.000 0.837 49 G HN 0.388 nan 8.290 nan 0.000 0.559 50 I N 1.355 121.866 120.570 -0.098 0.000 2.113 50 I HA -0.029 4.176 4.170 0.058 0.000 0.238 50 I C 2.756 178.849 176.117 -0.040 0.000 1.070 50 I CA 2.184 63.448 61.300 -0.060 0.000 1.332 50 I CB -1.389 36.584 38.000 -0.044 0.000 1.044 50 I HN 0.521 nan 8.210 nan 0.000 0.402 51 G N -0.202 108.576 108.800 -0.037 0.000 3.210 51 G HA2 0.406 4.400 3.960 0.058 0.000 0.220 51 G HA3 0.406 4.400 3.960 0.058 0.000 0.220 51 G C 0.797 175.703 174.900 0.009 0.000 1.200 51 G CA 0.628 45.721 45.100 -0.012 0.000 0.834 51 G HN 0.758 nan 8.290 nan 0.000 0.524 52 G N -0.853 107.946 108.800 -0.002 0.000 2.342 52 G HA2 0.047 4.042 3.960 0.058 0.000 0.220 52 G HA3 0.047 4.042 3.960 0.058 0.000 0.220 52 G C -0.858 174.046 174.900 0.007 0.000 1.243 52 G CA -1.058 44.093 45.100 0.085 0.000 1.083 52 G HN 0.176 nan 8.290 nan 0.000 0.500 53 F N 0.808 120.759 119.950 0.002 0.000 2.432 53 F HA 0.826 5.360 4.527 0.013 0.000 0.329 53 F C 1.091 176.892 175.800 0.003 0.000 1.076 53 F CA -0.204 57.798 58.000 0.003 0.000 1.018 53 F CB 1.723 40.726 39.000 0.005 0.000 1.201 53 F HN 0.647 nan 8.300 nan 0.000 0.489 54 I N -0.471 120.196 120.570 0.161 0.000 2.969 54 I HA 0.567 4.772 4.170 0.058 0.000 0.307 54 I C -1.153 175.025 176.117 0.102 0.000 1.149 54 I CA -1.221 60.137 61.300 0.096 0.000 1.008 54 I CB 2.098 40.117 38.000 0.032 0.000 1.232 54 I HN 0.240 nan 8.210 nan 0.000 0.435 55 K N 4.067 124.510 120.400 0.071 0.000 2.183 55 K HA 0.657 5.011 4.320 0.058 0.000 0.274 55 K C -0.965 175.654 176.600 0.032 0.000 1.009 55 K CA -0.322 56.004 56.287 0.065 0.000 0.888 55 K CB 1.479 34.015 32.500 0.060 0.000 1.078 55 K HN 0.723 nan 8.250 nan 0.000 0.459 56 V N 1.110 121.045 119.914 0.034 0.000 3.141 56 V HA 0.664 4.818 4.120 0.058 0.000 0.312 56 V C -0.591 175.493 176.094 -0.016 0.000 1.157 56 V CA -1.268 61.028 62.300 -0.007 0.000 1.041 56 V CB 1.791 33.619 31.823 0.008 0.000 1.071 56 V HN 0.680 nan 8.190 nan 0.000 0.441 57 R N 1.353 121.790 120.500 -0.106 0.000 2.294 57 R HA 0.500 4.875 4.340 0.058 0.000 0.319 57 R C -0.715 175.583 176.300 -0.003 0.000 0.984 57 R CA -0.433 55.569 56.100 -0.164 0.000 0.861 57 R CB 1.794 31.669 30.300 -0.708 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.372 123.207 119.800 0.058 0.000 2.340 58 Q HA 0.207 4.582 4.340 0.058 0.000 0.259 58 Q C -1.452 174.548 176.000 0.000 0.000 0.964 58 Q CA -0.494 55.352 55.803 0.071 0.000 0.900 58 Q CB 0.762 29.546 28.738 0.076 0.000 1.228 58 Q HN 0.511 nan 8.270 nan 0.000 0.449 59 Y N 2.576 122.936 120.300 0.100 0.000 2.331 59 Y HA 0.279 4.864 4.550 0.058 0.000 0.338 59 Y C -0.020 175.922 175.900 0.069 0.000 0.992 59 Y CA -0.639 57.522 58.100 0.103 0.000 1.121 59 Y CB 1.334 39.838 38.460 0.074 0.000 1.184 59 Y HN 0.576 nan 8.280 nan 0.000 0.469 60 D N 2.413 122.922 120.400 0.182 0.000 2.294 60 D HA 0.090 4.764 4.640 0.058 0.000 0.250 60 D C -0.209 176.158 176.300 0.112 0.000 1.058 60 D CA -0.334 53.737 54.000 0.119 0.000 0.950 60 D CB 1.184 42.029 40.800 0.075 0.000 1.158 60 D HN 0.584 nan 8.370 nan 0.000 0.453 61 Q N 0.255 120.102 119.800 0.079 0.000 2.431 61 Q HA -0.185 4.189 4.340 0.058 0.000 0.344 61 Q C -0.750 175.289 176.000 0.064 0.000 1.384 61 Q CA 0.305 56.145 55.803 0.062 0.000 0.984 61 Q CB -0.540 28.230 28.738 0.052 0.000 1.204 61 Q HN 0.334 nan 8.270 nan 0.000 0.392 62 I N 1.198 121.807 120.570 0.064 0.000 2.353 62 I HA 0.340 4.544 4.170 0.058 0.000 0.293 62 I C -2.016 174.117 176.117 0.026 0.000 0.992 62 I CA -2.397 58.929 61.300 0.044 0.000 1.268 62 I CB 0.931 38.951 38.000 0.034 0.000 1.387 62 I HN 0.008 nan 8.210 nan 0.000 0.478 63 P HA 0.477 nan 4.420 nan 0.000 0.285 63 P C -0.639 176.664 177.300 0.005 0.000 1.259 63 P CA -0.264 62.843 63.100 0.013 0.000 0.794 63 P CB 1.229 32.936 31.700 0.011 0.000 0.940 64 I N 1.000 121.575 120.570 0.009 0.000 2.649 64 I HA 0.260 4.464 4.170 0.058 0.000 0.289 64 I C -1.003 175.123 176.117 0.016 0.000 1.222 64 I CA -0.798 60.505 61.300 0.006 0.000 1.046 64 I CB 1.838 39.839 38.000 0.002 0.000 1.272 64 I HN 0.218 nan 8.210 nan 0.000 0.425 65 E N 8.034 128.243 120.200 0.014 0.000 2.167 65 E HA 0.450 4.835 4.350 0.058 0.000 0.284 65 E C -1.301 175.318 176.600 0.032 0.000 1.016 65 E CA -0.573 55.842 56.400 0.025 0.000 0.817 65 E CB 1.099 30.807 29.700 0.014 0.000 1.080 65 E HN 0.551 nan 8.360 nan 0.000 0.397 66 I N 5.164 125.766 120.570 0.055 0.000 2.359 66 I HA 0.139 4.343 4.170 0.058 0.000 0.284 66 I C -0.033 176.134 176.117 0.084 0.000 1.018 66 I CA -0.751 60.580 61.300 0.051 0.000 1.173 66 I CB 1.248 39.269 38.000 0.036 0.000 1.326 66 I HN 0.761 nan 8.210 nan 0.000 0.462 67 C N 5.881 125.220 119.300 0.065 0.000 4.028 67 C HA -0.197 4.298 4.460 0.058 0.000 0.300 67 C C 1.652 176.730 174.990 0.146 0.000 1.399 67 C CA 0.742 59.810 59.018 0.084 0.000 2.051 67 C CB -2.241 25.541 27.740 0.071 0.000 1.318 67 C HN 1.306 nan 8.230 nan 0.000 0.696 68 G N -0.117 108.736 108.800 0.089 0.000 2.253 68 G HA2 -0.249 3.746 3.960 0.058 0.000 0.251 68 G HA3 -0.249 3.746 3.960 0.058 0.000 0.251 68 G C -0.207 174.673 174.900 -0.034 0.000 0.998 68 G CA 0.786 45.904 45.100 0.030 0.000 0.621 68 G HN 1.057 nan 8.290 nan 0.000 0.524 69 H N 0.325 119.396 119.070 0.001 0.000 2.467 69 H HA 0.687 5.278 4.556 0.058 0.000 0.331 69 H C 0.284 175.613 175.328 0.001 0.000 1.120 69 H CA -0.091 55.958 56.048 0.002 0.000 1.270 69 H CB 1.557 31.320 29.762 0.003 0.000 1.466 69 H HN 0.204 nan 8.280 nan 0.000 0.504 70 K N 1.537 121.987 120.400 0.084 0.000 2.156 70 K HA 0.722 5.077 4.320 0.058 0.000 0.271 70 K C -1.206 175.428 176.600 0.056 0.000 0.995 70 K CA -0.532 55.785 56.287 0.051 0.000 0.890 70 K CB 0.816 33.328 32.500 0.018 0.000 1.073 70 K HN 0.731 nan 8.250 nan 0.000 0.454 71 A N 4.231 127.076 122.820 0.042 0.000 2.556 71 A HA 0.796 5.151 4.320 0.058 0.000 0.294 71 A C -1.349 176.252 177.584 0.027 0.000 1.091 71 A CA -0.794 51.264 52.037 0.035 0.000 0.704 71 A CB 1.000 20.020 19.000 0.034 0.000 1.300 71 A HN 0.633 nan 8.150 nan 0.000 0.406 72 I N 1.327 121.912 120.570 0.026 0.000 2.531 72 I HA 0.592 4.796 4.170 0.058 0.000 0.283 72 I C 0.316 176.451 176.117 0.030 0.000 1.083 72 I CA -0.120 61.196 61.300 0.027 0.000 1.071 72 I CB 1.857 39.872 38.000 0.025 0.000 1.210 72 I HN 0.955 nan 8.210 nan 0.000 0.450 73 G N 3.157 111.978 108.800 0.034 0.000 2.634 73 G HA2 0.420 4.415 3.960 0.058 0.000 0.309 73 G HA3 0.420 4.415 3.960 0.058 0.000 0.309 73 G C -1.084 173.846 174.900 0.050 0.000 1.299 73 G CA -0.418 44.705 45.100 0.038 0.000 0.798 73 G HN 0.247 nan 8.290 nan 0.000 0.490 74 T N 0.208 114.793 114.554 0.053 0.000 2.916 74 T HA 0.467 4.851 4.350 0.058 0.000 0.303 74 T C -0.261 174.481 174.700 0.070 0.000 1.025 74 T CA 0.220 62.362 62.100 0.070 0.000 1.142 74 T CB 1.164 70.068 68.868 0.060 0.000 0.947 74 T HN 0.499 nan 8.240 nan 0.000 0.544 75 V N 4.815 124.790 119.914 0.103 0.000 2.577 75 V HA 0.425 4.580 4.120 0.058 0.000 0.303 75 V C -0.298 175.876 176.094 0.133 0.000 1.042 75 V CA -0.861 61.492 62.300 0.088 0.000 0.872 75 V CB 1.702 33.559 31.823 0.056 0.000 0.998 75 V HN 0.702 nan 8.190 nan 0.000 0.423 76 L N 4.858 126.132 121.223 0.085 0.000 2.322 76 L HA 0.768 5.143 4.340 0.058 0.000 0.279 76 L C -0.720 176.185 176.870 0.058 0.000 1.036 76 L CA -0.875 54.016 54.840 0.086 0.000 0.807 76 L CB 1.945 44.033 42.059 0.048 0.000 1.226 76 L HN 0.330 nan 8.230 nan 0.000 0.433 77 V N 1.446 121.394 119.914 0.056 0.000 2.577 77 V HA 0.921 5.075 4.120 0.058 0.000 0.303 77 V C 0.192 176.260 176.094 -0.044 0.000 1.042 77 V CA -0.256 62.043 62.300 -0.001 0.000 0.872 77 V CB 1.492 33.314 31.823 -0.002 0.000 0.998 77 V HN 1.003 nan 8.190 nan 0.000 0.423 78 G N 4.725 113.498 108.800 -0.046 0.000 2.489 78 G HA2 0.505 4.500 3.960 0.058 0.000 0.305 78 G HA3 0.505 4.500 3.960 0.058 0.000 0.305 78 G C -3.208 171.669 174.900 -0.038 0.000 1.311 78 G CA -0.663 44.407 45.100 -0.051 0.000 0.813 78 G HN 0.402 nan 8.290 nan 0.000 0.480 79 P HA 0.195 nan 4.420 nan 0.000 0.249 79 P C -0.193 177.095 177.300 -0.020 0.000 1.737 79 P CA 0.607 63.694 63.100 -0.023 0.000 1.128 79 P CB 0.133 31.824 31.700 -0.015 0.000 1.942 80 T N 2.394 116.934 114.554 -0.023 0.000 2.888 80 T HA 0.464 4.848 4.350 0.058 0.000 0.284 80 T C -1.713 172.974 174.700 -0.021 0.000 1.017 80 T CA -2.310 59.776 62.100 -0.023 0.000 1.022 80 T CB 1.244 70.097 68.868 -0.025 0.000 1.013 80 T HN -0.072 nan 8.240 nan 0.000 0.465 81 P HA 0.131 nan 4.420 nan 0.000 0.222 81 P C 0.175 177.464 177.300 -0.018 0.000 1.147 81 P CA 0.693 63.782 63.100 -0.018 0.000 0.790 81 P CB 0.278 31.968 31.700 -0.017 0.000 0.780 82 T N -1.753 112.789 114.554 -0.020 0.000 2.840 82 T HA 0.247 4.632 4.350 0.058 0.000 0.317 82 T C -1.457 173.230 174.700 -0.021 0.000 1.401 82 T CA -0.957 61.132 62.100 -0.019 0.000 1.028 82 T CB 0.435 69.292 68.868 -0.017 0.000 1.317 82 T HN -0.319 nan 8.240 nan 0.000 0.495 83 N N 1.844 120.532 118.700 -0.020 0.000 2.497 83 N HA 0.385 5.159 4.740 0.058 0.000 0.268 83 N C -0.178 175.320 175.510 -0.019 0.000 1.171 83 N CA -0.026 53.011 53.050 -0.021 0.000 0.948 83 N CB 1.242 39.716 38.487 -0.021 0.000 1.069 83 N HN 0.622 nan 8.380 nan 0.000 0.460 84 V N 0.019 119.922 119.914 -0.019 0.000 2.531 84 V HA 0.507 4.662 4.120 0.058 0.000 0.301 84 V C -0.324 175.761 176.094 -0.015 0.000 1.034 84 V CA -0.989 61.300 62.300 -0.019 0.000 0.865 84 V CB 1.834 33.644 31.823 -0.022 0.000 0.995 84 V HN 0.291 nan 8.190 nan 0.000 0.424 85 I N 4.921 125.483 120.570 -0.014 0.000 2.297 85 I HA 0.607 4.811 4.170 0.058 0.000 0.291 85 I C 1.077 177.187 176.117 -0.013 0.000 1.033 85 I CA 0.388 61.682 61.300 -0.011 0.000 1.253 85 I CB 0.806 38.799 38.000 -0.010 0.000 1.396 85 I HN 0.934 nan 8.210 nan 0.000 0.476 86 G N 5.850 114.645 108.800 -0.009 0.000 2.532 86 G HA2 0.340 4.334 3.960 0.058 0.000 0.291 86 G HA3 0.340 4.334 3.960 0.058 0.000 0.291 86 G C 0.889 175.784 174.900 -0.008 0.000 1.349 86 G CA -0.485 44.609 45.100 -0.011 0.000 1.038 86 G HN 0.571 nan 8.290 nan 0.000 0.518 87 R N 0.150 120.646 120.500 -0.008 0.000 2.152 87 R HA -0.119 4.256 4.340 0.058 0.000 0.232 87 R C 2.413 178.713 176.300 -0.001 0.000 1.117 87 R CA 1.337 57.434 56.100 -0.005 0.000 0.981 87 R CB -0.148 30.149 30.300 -0.005 0.000 0.870 87 R HN 0.692 nan 8.270 nan 0.000 0.451 88 N N 1.218 119.920 118.700 0.003 0.000 2.166 88 N HA -0.193 4.581 4.740 0.058 0.000 0.186 88 N C 1.582 177.098 175.510 0.009 0.000 1.019 88 N CA 1.484 54.539 53.050 0.009 0.000 0.856 88 N CB -0.306 38.189 38.487 0.014 0.000 0.993 88 N HN 0.285 nan 8.380 nan 0.000 0.426 89 L N -0.099 121.128 121.223 0.007 0.000 2.298 89 L HA 0.195 4.569 4.340 0.058 0.000 0.209 89 L C 2.537 179.407 176.870 0.000 0.000 1.084 89 L CA 0.050 54.895 54.840 0.008 0.000 0.816 89 L CB -0.238 41.826 42.059 0.008 0.000 0.967 89 L HN -0.003 nan 8.230 nan 0.000 0.460 90 L N 0.270 121.489 121.223 -0.007 0.000 2.079 90 L HA -0.214 4.161 4.340 0.058 0.000 0.210 90 L C 2.830 179.689 176.870 -0.018 0.000 1.081 90 L CA 2.057 56.886 54.840 -0.018 0.000 0.752 90 L CB -0.988 41.059 42.059 -0.019 0.000 0.896 90 L HN 0.473 nan 8.230 nan 0.000 0.433 91 T N -3.734 110.815 114.554 -0.008 0.000 2.821 91 T HA -0.221 4.164 4.350 0.058 0.000 0.267 91 T C 1.759 176.459 174.700 0.000 0.000 1.046 91 T CA 0.859 62.956 62.100 -0.005 0.000 1.139 91 T CB -0.289 68.579 68.868 0.000 0.000 0.871 91 T HN 0.354 nan 8.240 nan 0.000 0.454 92 Q N 0.946 120.750 119.800 0.006 0.000 2.226 92 Q HA 0.019 4.393 4.340 0.058 0.000 0.204 92 Q C 2.114 178.129 176.000 0.024 0.000 0.975 92 Q CA 1.352 57.165 55.803 0.017 0.000 0.866 92 Q CB -0.459 28.292 28.738 0.022 0.000 0.915 92 Q HN 0.866 nan 8.270 nan 0.000 0.440 93 I N -4.198 116.375 120.570 0.006 0.000 3.891 93 I HA 0.389 4.593 4.170 0.058 0.000 0.331 93 I C 0.664 176.752 176.117 -0.049 0.000 1.406 93 I CA 0.178 61.474 61.300 -0.006 0.000 1.139 93 I CB -0.065 37.894 38.000 -0.067 0.000 1.056 93 I HN 0.064 nan 8.210 nan 0.000 0.399 94 G N 1.735 110.522 108.800 -0.021 0.000 2.323 94 G HA2 -0.319 3.676 3.960 0.058 0.000 0.292 94 G HA3 -0.319 3.676 3.960 0.058 0.000 0.292 94 G C 0.146 175.018 174.900 -0.047 0.000 1.040 94 G CA 0.226 45.312 45.100 -0.023 0.000 0.942 94 G HN 0.640 nan 8.290 nan 0.000 0.506 95 C N 1.555 120.824 119.300 -0.052 0.000 2.435 95 C HA 0.869 5.363 4.460 0.058 0.000 0.375 95 C C 1.087 176.059 174.990 -0.030 0.000 1.281 95 C CA 0.659 59.644 59.018 -0.055 0.000 1.963 95 C CB -0.090 27.616 27.740 -0.057 0.000 2.490 95 C HN 1.124 nan 8.230 nan 0.000 0.557 96 T N 4.435 118.975 114.554 -0.024 0.000 2.883 96 T HA 0.585 4.969 4.350 0.058 0.000 0.296 96 T C -0.938 173.764 174.700 0.003 0.000 1.117 96 T CA -0.807 61.287 62.100 -0.010 0.000 1.006 96 T CB 0.996 69.856 68.868 -0.013 0.000 1.191 96 T HN 0.616 nan 8.240 nan 0.000 0.508 97 L N 1.988 123.224 121.223 0.022 0.000 2.309 97 L HA 0.573 4.947 4.340 0.058 0.000 0.282 97 L C -0.215 176.700 176.870 0.074 0.000 1.036 97 L CA -0.862 54.017 54.840 0.064 0.000 0.806 97 L CB 1.095 43.213 42.059 0.099 0.000 1.220 97 L HN 0.703 nan 8.230 nan 0.000 0.429 98 N N 4.122 122.889 118.700 0.111 0.000 2.260 98 N HA 0.660 5.435 4.740 0.058 0.000 0.293 98 N C -1.225 174.407 175.510 0.204 0.000 1.058 98 N CA -0.303 52.783 53.050 0.060 0.000 0.824 98 N CB 2.931 41.425 38.487 0.012 0.000 1.551 98 N HN 0.425 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.561 4.527 0.057 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574