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 3bgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.000 120.811 119.800 0.018 0.000 2.368 2 Q HA 0.576 4.922 4.340 0.011 0.000 0.263 2 Q C -0.952 175.058 176.000 0.017 0.000 1.009 2 Q CA -0.580 55.232 55.803 0.014 0.000 0.818 2 Q CB 0.711 29.460 28.738 0.019 0.000 1.239 2 Q HN 0.360 nan 8.270 nan 0.000 0.464 3 I N 3.337 123.911 120.570 0.007 0.000 2.321 3 I HA 0.187 4.364 4.170 0.011 0.000 0.291 3 I C 0.690 176.806 176.117 -0.002 0.000 0.998 3 I CA -0.597 60.708 61.300 0.008 0.000 1.227 3 I CB 1.613 39.612 38.000 -0.001 0.000 1.368 3 I HN 0.570 nan 8.210 nan 0.000 0.466 4 T N 5.850 120.415 114.554 0.017 0.000 2.856 4 T HA 0.262 4.618 4.350 0.011 0.000 0.306 4 T C 0.767 175.440 174.700 -0.046 0.000 1.062 4 T CA 0.177 62.274 62.100 -0.005 0.000 1.083 4 T CB 0.458 69.395 68.868 0.114 0.000 0.984 4 T HN 0.495 nan 8.240 nan 0.000 0.542 5 L N 2.600 123.722 121.223 -0.169 0.000 2.857 5 L HA 0.275 4.621 4.340 0.011 0.000 0.249 5 L C 1.248 178.038 176.870 -0.133 0.000 1.172 5 L CA -0.348 54.399 54.840 -0.154 0.000 0.980 5 L CB 0.033 41.971 42.059 -0.201 0.000 1.299 5 L HN 0.787 nan 8.230 nan 0.000 0.535 6 W N 0.778 122.071 121.300 -0.011 0.000 2.374 6 W HA -0.119 4.547 4.660 0.011 0.000 0.288 6 W C 1.090 177.602 176.519 -0.011 0.000 1.218 6 W CA 0.150 57.489 57.345 -0.011 0.000 1.245 6 W CB 0.180 29.635 29.460 -0.008 0.000 1.126 6 W HN 0.179 nan 8.180 nan 0.000 0.545 7 Q N -0.811 119.115 119.800 0.210 0.000 2.359 7 Q HA 0.355 4.702 4.340 0.011 0.000 0.275 7 Q C -0.297 175.738 176.000 0.058 0.000 1.082 7 Q CA -0.881 54.992 55.803 0.116 0.000 0.849 7 Q CB 0.941 29.737 28.738 0.096 0.000 1.377 7 Q HN -0.110 nan 8.270 nan 0.000 0.452 8 R N 2.132 122.655 120.500 0.038 0.000 2.538 8 R HA 0.099 4.445 4.340 0.011 0.000 0.282 8 R C -1.901 174.408 176.300 0.014 0.000 1.009 8 R CA -0.933 55.176 56.100 0.016 0.000 1.063 8 R CB -0.082 30.225 30.300 0.010 0.000 0.945 8 R HN 0.370 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.252 9 P C -0.810 176.489 177.300 -0.001 0.000 1.727 9 P CA 0.198 63.299 63.100 0.000 0.000 1.134 9 P CB 0.193 31.886 31.700 -0.012 0.000 1.876 10 L N 3.669 124.895 121.223 0.005 0.000 2.307 10 L HA 0.553 4.899 4.340 0.011 0.000 0.282 10 L C 0.846 177.719 176.870 0.004 0.000 1.051 10 L CA -0.928 53.914 54.840 0.003 0.000 0.804 10 L CB 1.718 43.780 42.059 0.005 0.000 1.197 10 L HN 0.136 nan 8.230 nan 0.000 0.431 11 V N -0.768 119.147 119.914 0.002 0.000 3.102 11 V HA 0.611 4.737 4.120 0.011 0.000 0.312 11 V C -0.111 175.986 176.094 0.004 0.000 1.135 11 V CA -0.618 61.685 62.300 0.004 0.000 1.022 11 V CB 1.942 33.766 31.823 0.002 0.000 1.056 11 V HN 0.642 nan 8.190 nan 0.000 0.436 12 T N 4.076 118.635 114.554 0.008 0.000 2.817 12 T HA 0.683 5.039 4.350 0.011 0.000 0.293 12 T C -0.015 174.690 174.700 0.009 0.000 0.964 12 T CA 0.190 62.294 62.100 0.007 0.000 1.085 12 T CB 0.487 69.361 68.868 0.009 0.000 0.921 12 T HN 0.937 nan 8.240 nan 0.000 0.502 13 I N -0.147 120.425 120.570 0.004 0.000 2.957 13 I HA 0.800 4.976 4.170 0.011 0.000 0.310 13 I C -0.570 175.548 176.117 0.002 0.000 1.063 13 I CA -1.333 59.970 61.300 0.005 0.000 1.033 13 I CB 2.045 40.046 38.000 0.001 0.000 1.230 13 I HN 0.364 nan 8.210 nan 0.000 0.447 14 K N 4.330 124.731 120.400 0.003 0.000 2.463 14 K HA 0.743 5.069 4.320 0.011 0.000 0.255 14 K C -1.804 174.792 176.600 -0.007 0.000 0.942 14 K CA -0.656 55.630 56.287 -0.002 0.000 0.814 14 K CB 1.938 34.439 32.500 0.001 0.000 1.122 14 K HN 0.849 nan 8.250 nan 0.000 0.425 15 I N 2.746 123.307 120.570 -0.016 0.000 2.680 15 I HA 0.362 4.539 4.170 0.011 0.000 0.291 15 I C 0.203 176.298 176.117 -0.037 0.000 1.244 15 I CA 0.046 61.331 61.300 -0.026 0.000 1.042 15 I CB 1.841 39.822 38.000 -0.032 0.000 1.277 15 I HN 0.874 nan 8.210 nan 0.000 0.423 16 G N 4.623 113.399 108.800 -0.040 0.000 2.283 16 G HA2 -0.092 3.874 3.960 0.011 0.000 0.280 16 G HA3 -0.092 3.874 3.960 0.011 0.000 0.280 16 G C 1.089 175.968 174.900 -0.034 0.000 1.029 16 G CA 0.731 45.803 45.100 -0.047 0.000 0.840 16 G HN 2.171 nan 8.290 nan 0.000 0.505 17 G N -1.954 106.832 108.800 -0.024 0.000 2.234 17 G HA2 -0.295 3.671 3.960 0.011 0.000 0.260 17 G HA3 -0.295 3.671 3.960 0.011 0.000 0.260 17 G C 0.390 175.279 174.900 -0.017 0.000 0.987 17 G CA 1.102 46.191 45.100 -0.018 0.000 0.625 17 G HN 1.091 nan 8.290 nan 0.000 0.532 18 Q N -0.192 119.595 119.800 -0.023 0.000 2.259 18 Q HA 0.656 5.002 4.340 0.011 0.000 0.249 18 Q C 0.095 176.085 176.000 -0.016 0.000 0.914 18 Q CA -0.388 55.403 55.803 -0.021 0.000 0.904 18 Q CB 1.218 29.939 28.738 -0.029 0.000 1.213 18 Q HN 0.380 nan 8.270 nan 0.000 0.428 19 L N 3.226 124.442 121.223 -0.012 0.000 2.272 19 L HA 0.464 4.810 4.340 0.011 0.000 0.289 19 L C -0.247 176.617 176.870 -0.010 0.000 1.032 19 L CA -0.267 54.568 54.840 -0.009 0.000 0.810 19 L CB 0.855 42.911 42.059 -0.005 0.000 1.205 19 L HN 0.450 nan 8.230 nan 0.000 0.422 20 K N 2.382 122.776 120.400 -0.009 0.000 2.395 20 K HA 0.451 4.777 4.320 0.011 0.000 0.245 20 K C -1.009 175.588 176.600 -0.006 0.000 1.017 20 K CA -0.891 55.390 56.287 -0.010 0.000 0.852 20 K CB 2.815 35.306 32.500 -0.015 0.000 1.311 20 K HN 0.469 nan 8.250 nan 0.000 0.452 21 E N 0.878 121.074 120.200 -0.006 0.000 2.204 21 E HA 0.598 4.954 4.350 0.011 0.000 0.276 21 E C -1.621 174.976 176.600 -0.006 0.000 0.974 21 E CA -0.708 55.690 56.400 -0.004 0.000 0.815 21 E CB 1.551 31.249 29.700 -0.003 0.000 1.119 21 E HN 0.632 nan 8.360 nan 0.000 0.393 22 A N 3.782 126.599 122.820 -0.005 0.000 2.574 22 A HA 0.419 4.745 4.320 0.011 0.000 0.297 22 A C -1.746 175.834 177.584 -0.007 0.000 1.062 22 A CA -0.803 51.230 52.037 -0.007 0.000 0.686 22 A CB 1.415 20.410 19.000 -0.008 0.000 1.285 22 A HN 0.564 nan 8.150 nan 0.000 0.403 23 L N 2.277 123.495 121.223 -0.010 0.000 2.281 23 L HA 0.484 4.830 4.340 0.011 0.000 0.285 23 L C -0.505 176.357 176.870 -0.014 0.000 1.074 23 L CA -0.171 54.663 54.840 -0.011 0.000 0.817 23 L CB 0.154 42.206 42.059 -0.013 0.000 1.168 23 L HN 0.553 nan 8.230 nan 0.000 0.434 24 L N 5.290 126.503 121.223 -0.016 0.000 2.456 24 L HA 0.238 4.584 4.340 0.011 0.000 0.277 24 L C -0.217 176.640 176.870 -0.021 0.000 1.124 24 L CA 0.049 54.877 54.840 -0.020 0.000 0.880 24 L CB 0.126 42.171 42.059 -0.023 0.000 1.192 24 L HN 0.589 nan 8.230 nan 0.000 0.463 25 D N 2.113 122.500 120.400 -0.021 0.000 2.446 25 D HA 0.106 4.752 4.640 0.011 0.000 0.251 25 D C 1.190 177.477 176.300 -0.021 0.000 1.137 25 D CA -0.428 53.558 54.000 -0.022 0.000 0.890 25 D CB 1.448 42.235 40.800 -0.023 0.000 1.071 25 D HN 0.576 nan 8.370 nan 0.000 0.528 26 T N -0.120 114.421 114.554 -0.022 0.000 3.007 26 T HA -0.009 4.348 4.350 0.011 0.000 0.270 26 T C 1.703 176.393 174.700 -0.017 0.000 1.107 26 T CA 0.800 62.890 62.100 -0.017 0.000 1.118 26 T CB 0.043 68.901 68.868 -0.016 0.000 0.889 26 T HN 0.317 nan 8.240 nan 0.000 0.506 27 G N 0.679 109.465 108.800 -0.022 0.000 2.880 27 G HA2 0.489 4.455 3.960 0.011 0.000 0.209 27 G HA3 0.489 4.455 3.960 0.011 0.000 0.209 27 G C 0.489 175.375 174.900 -0.024 0.000 1.157 27 G CA 0.040 45.126 45.100 -0.024 0.000 0.779 27 G HN 0.810 nan 8.290 nan 0.000 0.539 28 A N 0.556 123.363 122.820 -0.021 0.000 2.274 28 A HA 0.515 4.841 4.320 0.011 0.000 0.309 28 A C 0.744 178.322 177.584 -0.011 0.000 1.226 28 A CA -0.444 51.581 52.037 -0.020 0.000 0.853 28 A CB 0.764 19.751 19.000 -0.020 0.000 1.146 28 A HN 0.053 nan 8.150 nan 0.000 0.518 29 D N 0.911 121.307 120.400 -0.007 0.000 2.144 29 D HA -0.040 4.607 4.640 0.011 0.000 0.200 29 D C -0.072 176.231 176.300 0.006 0.000 0.978 29 D CA 1.591 55.592 54.000 0.002 0.000 0.833 29 D CB 0.267 41.072 40.800 0.008 0.000 0.961 29 D HN 0.616 nan 8.370 nan 0.000 0.470 30 D N -0.654 119.750 120.400 0.007 0.000 2.601 30 D HA 0.187 4.833 4.640 0.011 0.000 0.230 30 D C -0.489 175.818 176.300 0.011 0.000 1.106 30 D CA -0.348 53.660 54.000 0.014 0.000 0.873 30 D CB 2.019 42.834 40.800 0.025 0.000 1.515 30 D HN -0.243 nan 8.370 nan 0.000 0.468 31 T N 0.571 115.135 114.554 0.016 0.000 2.888 31 T HA 0.276 4.632 4.350 0.011 0.000 0.301 31 T C -0.095 174.616 174.700 0.018 0.000 1.001 31 T CA -0.048 62.059 62.100 0.012 0.000 1.147 31 T CB 0.707 69.584 68.868 0.015 0.000 0.931 31 T HN 0.129 nan 8.240 nan 0.000 0.541 32 V N 6.029 125.948 119.914 0.008 0.000 2.623 32 V HA 0.630 4.756 4.120 0.011 0.000 0.304 32 V C -1.278 174.815 176.094 -0.001 0.000 1.054 32 V CA -0.794 61.511 62.300 0.009 0.000 0.882 32 V CB 1.268 33.094 31.823 0.004 0.000 1.002 32 V HN 0.771 nan 8.190 nan 0.000 0.424 33 L N 5.689 126.911 121.223 -0.002 0.000 2.333 33 L HA 0.625 4.971 4.340 0.011 0.000 0.269 33 L C 0.444 177.303 176.870 -0.017 0.000 1.010 33 L CA -0.827 54.005 54.840 -0.013 0.000 0.818 33 L CB 2.005 44.051 42.059 -0.022 0.000 1.306 33 L HN 0.813 nan 8.230 nan 0.000 0.430 34 E N 1.239 121.426 120.200 -0.021 0.000 2.447 34 E HA -0.003 4.353 4.350 0.011 0.000 0.259 34 E C -0.655 175.926 176.600 -0.032 0.000 1.196 34 E CA -0.643 55.743 56.400 -0.023 0.000 0.995 34 E CB 0.535 30.222 29.700 -0.021 0.000 0.974 34 E HN 0.341 nan 8.360 nan 0.000 0.465 35 E N 1.179 121.358 120.200 -0.034 0.000 2.558 35 E HA -0.004 4.353 4.350 0.011 0.000 0.255 35 E C 0.092 176.661 176.600 -0.052 0.000 0.968 35 E CA 0.810 57.183 56.400 -0.045 0.000 0.939 35 E CB 0.145 29.821 29.700 -0.041 0.000 0.921 35 E HN 0.520 nan 8.360 nan 0.000 0.477 36 M N -0.560 118.997 119.600 -0.072 0.000 2.732 36 M HA 0.377 4.863 4.480 0.011 0.000 0.272 36 M C -0.881 175.345 176.300 -0.123 0.000 1.203 36 M CA -0.826 54.423 55.300 -0.086 0.000 0.841 36 M CB 1.612 34.159 32.600 -0.088 0.000 1.685 36 M HN -0.030 nan 8.290 nan 0.000 0.492 37 S N 1.740 117.371 115.700 -0.116 0.000 2.545 37 S HA 0.762 5.238 4.470 0.011 0.000 0.275 37 S C -0.667 173.796 174.600 -0.229 0.000 1.299 37 S CA -0.561 57.556 58.200 -0.138 0.000 1.048 37 S CB 0.345 63.500 63.200 -0.075 0.000 0.938 37 S HN 0.482 nan 8.310 nan 0.000 0.496 38 L N 4.124 125.124 121.223 -0.372 0.000 2.409 38 L HA 0.548 4.894 4.340 0.011 0.000 0.262 38 L C -2.236 174.488 176.870 -0.244 0.000 0.992 38 L CA -2.158 52.405 54.840 -0.461 0.000 0.817 38 L CB 2.176 43.656 42.059 -0.965 0.000 1.350 38 L HN 0.424 nan 8.230 nan 0.000 0.411 39 P HA 0.453 nan 4.420 nan 0.000 0.278 39 P C -0.005 177.395 177.300 0.166 0.000 1.238 39 P CA 0.266 63.390 63.100 0.041 0.000 0.794 39 P CB 1.520 33.233 31.700 0.021 0.000 0.955 40 G N -0.350 108.579 108.800 0.215 0.000 2.526 40 G HA2 0.242 4.208 3.960 0.011 0.000 0.250 40 G HA3 0.242 4.208 3.960 0.011 0.000 0.250 40 G C -0.313 174.772 174.900 0.307 0.000 1.289 40 G CA -0.343 44.891 45.100 0.224 0.000 0.947 40 G HN 0.709 nan 8.290 nan 0.000 0.517 41 R N -0.486 120.125 120.500 0.186 0.000 2.560 41 R HA 0.735 5.081 4.340 0.011 0.000 0.270 41 R C 0.466 176.802 176.300 0.060 0.000 1.074 41 R CA 0.818 56.952 56.100 0.058 0.000 1.140 41 R CB 0.399 30.673 30.300 -0.043 0.000 1.073 41 R HN 2.015 nan 8.270 nan 0.000 0.527 42 W N -0.046 121.114 121.300 -0.234 0.000 3.075 42 W HA 0.611 5.280 4.660 0.015 0.000 0.334 42 W C -1.270 175.095 176.519 -0.257 0.000 1.243 42 W CA -1.127 55.948 57.345 -0.451 0.000 1.170 42 W CB 1.065 29.898 29.460 -1.046 0.000 1.452 42 W HN 0.864 nan 8.180 nan 0.000 0.572 43 K N 1.178 121.631 120.400 0.090 0.000 2.469 43 K HA 0.644 4.970 4.320 0.011 0.000 0.254 43 K C -2.919 173.842 176.600 0.269 0.000 0.939 43 K CA -1.791 54.515 56.287 0.032 0.000 0.812 43 K CB 2.771 35.244 32.500 -0.046 0.000 1.301 43 K HN -0.002 nan 8.250 nan 0.000 0.433 44 P HA 0.175 nan 4.420 nan 0.000 0.274 44 P C -1.351 176.022 177.300 0.121 0.000 1.231 44 P CA -0.350 62.894 63.100 0.239 0.000 0.790 44 P CB 1.020 32.852 31.700 0.220 0.000 0.951 45 K N 1.628 122.090 120.400 0.103 0.000 2.546 45 K HA 0.506 4.832 4.320 0.011 0.000 0.264 45 K C -1.164 175.494 176.600 0.096 0.000 0.937 45 K CA -0.732 55.606 56.287 0.085 0.000 0.833 45 K CB 1.510 34.057 32.500 0.079 0.000 1.378 45 K HN 0.323 nan 8.250 nan 0.000 0.432 46 M N 5.077 124.748 119.600 0.118 0.000 2.294 46 M HA 0.458 4.944 4.480 0.011 0.000 0.335 46 M C -0.254 176.220 176.300 0.289 0.000 1.079 46 M CA -0.744 54.671 55.300 0.192 0.000 0.982 46 M CB 0.814 33.513 32.600 0.165 0.000 1.651 46 M HN 0.587 nan 8.290 nan 0.000 0.437 47 I N -0.519 120.202 120.570 0.252 0.000 2.689 47 I HA 1.077 5.254 4.170 0.011 0.000 0.299 47 I C -0.192 175.791 176.117 -0.222 0.000 1.059 47 I CA -0.596 60.754 61.300 0.084 0.000 1.055 47 I CB 2.545 40.551 38.000 0.009 0.000 1.243 47 I HN 0.680 nan 8.210 nan 0.000 0.425 48 G N 1.791 110.137 108.800 -0.756 0.000 2.619 48 G HA2 0.768 4.734 3.960 0.011 0.000 0.305 48 G HA3 0.768 4.734 3.960 0.011 0.000 0.305 48 G C -0.577 173.855 174.900 -0.781 0.000 1.330 48 G CA -0.203 44.176 45.100 -1.201 0.000 0.789 48 G HN 1.204 nan 8.290 nan 0.000 0.487 49 G N -1.189 107.253 108.800 -0.595 0.000 2.953 49 G HA2 0.187 4.154 3.960 0.011 0.000 0.109 49 G HA3 0.187 4.154 3.960 0.011 0.000 0.109 49 G C -0.699 174.103 174.900 -0.163 0.000 1.058 49 G CA -0.221 44.701 45.100 -0.297 0.000 1.189 49 G HN 0.758 nan 8.290 nan 0.000 0.428 50 I N 2.555 123.052 120.570 -0.121 0.000 2.331 50 I HA 0.466 4.642 4.170 0.011 0.000 0.292 50 I C 1.370 177.454 176.117 -0.054 0.000 0.998 50 I CA 0.966 62.226 61.300 -0.066 0.000 1.267 50 I CB 1.306 39.276 38.000 -0.050 0.000 1.386 50 I HN 1.206 nan 8.210 nan 0.000 0.476 51 G N 4.005 112.791 108.800 -0.024 0.000 2.159 51 G HA2 -0.048 3.919 3.960 0.011 0.000 0.256 51 G HA3 -0.048 3.919 3.960 0.011 0.000 0.256 51 G C 0.453 175.361 174.900 0.012 0.000 0.977 51 G CA 0.001 45.098 45.100 -0.005 0.000 0.652 51 G HN 1.434 nan 8.290 nan 0.000 0.531 52 G N -1.910 106.896 108.800 0.009 0.000 2.316 52 G HA2 0.433 4.399 3.960 0.011 0.000 0.349 52 G HA3 0.433 4.399 3.960 0.011 0.000 0.349 52 G C -0.752 174.149 174.900 0.002 0.000 1.274 52 G CA -0.241 44.913 45.100 0.091 0.000 1.018 52 G HN 1.047 nan 8.290 nan 0.000 0.486 53 F N 0.354 120.305 119.950 0.003 0.000 2.538 53 F HA 0.827 5.359 4.527 0.009 0.000 0.325 53 F C 0.930 176.732 175.800 0.003 0.000 1.066 53 F CA -0.525 57.478 58.000 0.004 0.000 0.946 53 F CB 1.974 40.977 39.000 0.005 0.000 1.199 53 F HN 0.635 nan 8.300 nan 0.000 0.473 54 I N -0.614 120.050 120.570 0.158 0.000 2.785 54 I HA 0.577 4.753 4.170 0.011 0.000 0.302 54 I C -1.066 175.116 176.117 0.109 0.000 1.069 54 I CA -1.164 60.196 61.300 0.100 0.000 1.045 54 I CB 2.148 40.172 38.000 0.040 0.000 1.236 54 I HN 0.446 nan 8.210 nan 0.000 0.429 55 K N 3.813 124.258 120.400 0.075 0.000 2.205 55 K HA 0.655 4.982 4.320 0.011 0.000 0.279 55 K C -0.767 175.854 176.600 0.034 0.000 1.027 55 K CA -0.553 55.772 56.287 0.063 0.000 0.932 55 K CB 1.377 33.907 32.500 0.049 0.000 1.032 55 K HN 0.672 nan 8.250 nan 0.000 0.466 56 V N 0.560 120.495 119.914 0.036 0.000 3.130 56 V HA 0.614 4.741 4.120 0.011 0.000 0.310 56 V C -1.013 175.077 176.094 -0.007 0.000 1.158 56 V CA -1.259 61.045 62.300 0.007 0.000 1.029 56 V CB 1.833 33.672 31.823 0.027 0.000 1.057 56 V HN 0.762 nan 8.190 nan 0.000 0.436 57 R N 1.624 122.080 120.500 -0.074 0.000 2.294 57 R HA 0.468 4.814 4.340 0.011 0.000 0.319 57 R C -0.666 175.607 176.300 -0.045 0.000 0.984 57 R CA -0.432 55.571 56.100 -0.161 0.000 0.861 57 R CB 1.777 31.724 30.300 -0.588 0.000 1.104 57 R HN 0.898 nan 8.270 nan 0.000 0.451 58 Q N 3.618 123.416 119.800 -0.003 0.000 2.331 58 Q HA 0.198 4.544 4.340 0.011 0.000 0.257 58 Q C -1.456 174.512 176.000 -0.054 0.000 0.957 58 Q CA -0.449 55.375 55.803 0.035 0.000 0.923 58 Q CB 0.691 29.466 28.738 0.062 0.000 1.212 58 Q HN 0.498 nan 8.270 nan 0.000 0.443 59 Y N 2.466 122.838 120.300 0.121 0.000 2.331 59 Y HA 0.331 4.880 4.550 -0.001 0.000 0.338 59 Y C -0.111 175.835 175.900 0.078 0.000 0.992 59 Y CA -0.762 57.410 58.100 0.120 0.000 1.121 59 Y CB 1.397 39.911 38.460 0.091 0.000 1.184 59 Y HN 0.565 nan 8.280 nan 0.000 0.469 60 D N 2.140 122.659 120.400 0.199 0.000 2.268 60 D HA 0.210 4.857 4.640 0.011 0.000 0.249 60 D C -0.431 175.939 176.300 0.116 0.000 1.008 60 D CA -0.463 53.613 54.000 0.127 0.000 0.939 60 D CB 1.352 42.201 40.800 0.082 0.000 1.170 60 D HN 0.586 nan 8.370 nan 0.000 0.468 61 Q N -0.113 119.736 119.800 0.081 0.000 2.460 61 Q HA -0.158 4.189 4.340 0.011 0.000 0.311 61 Q C -0.589 175.449 176.000 0.063 0.000 1.396 61 Q CA 0.377 56.217 55.803 0.063 0.000 0.838 61 Q CB -0.907 27.864 28.738 0.055 0.000 1.140 61 Q HN 0.363 nan 8.270 nan 0.000 0.415 62 I N 1.275 121.883 120.570 0.062 0.000 2.385 62 I HA 0.296 4.472 4.170 0.011 0.000 0.294 62 I C 0.751 176.883 176.117 0.026 0.000 0.988 62 I CA -0.604 60.721 61.300 0.042 0.000 1.265 62 I CB 1.232 39.253 38.000 0.035 0.000 1.388 62 I HN 0.207 nan 8.210 nan 0.000 0.480 63 L N 7.039 128.271 121.223 0.016 0.000 2.331 63 L HA 0.494 4.840 4.340 0.011 0.000 0.278 63 L C -0.039 176.836 176.870 0.007 0.000 1.106 63 L CA -0.011 54.837 54.840 0.014 0.000 0.824 63 L CB 0.943 43.009 42.059 0.011 0.000 1.142 63 L HN 0.500 nan 8.230 nan 0.000 0.443 64 I N 1.998 122.575 120.570 0.013 0.000 2.894 64 I HA 0.408 4.584 4.170 0.011 0.000 0.302 64 I C -1.208 174.921 176.117 0.021 0.000 1.188 64 I CA -0.335 60.971 61.300 0.011 0.000 1.014 64 I CB 2.738 40.742 38.000 0.008 0.000 1.242 64 I HN 0.658 nan 8.210 nan 0.000 0.430 65 E N 6.979 127.192 120.200 0.021 0.000 2.222 65 E HA 0.570 4.927 4.350 0.011 0.000 0.267 65 E C -1.353 175.271 176.600 0.039 0.000 0.884 65 E CA -0.636 55.786 56.400 0.037 0.000 0.764 65 E CB 2.839 32.559 29.700 0.032 0.000 1.169 65 E HN 0.429 nan 8.360 nan 0.000 0.413 66 I N 1.886 122.492 120.570 0.061 0.000 2.439 66 I HA 0.185 4.362 4.170 0.011 0.000 0.283 66 I C -0.430 175.743 176.117 0.093 0.000 1.023 66 I CA -0.875 60.453 61.300 0.047 0.000 1.100 66 I CB 1.420 39.426 38.000 0.011 0.000 1.238 66 I HN 0.726 nan 8.210 nan 0.000 0.445 67 C N 5.259 124.607 119.300 0.081 0.000 4.167 67 C HA -0.153 4.313 4.460 0.011 0.000 0.302 67 C C 1.704 176.812 174.990 0.197 0.000 1.384 67 C CA 0.730 59.821 59.018 0.122 0.000 2.041 67 C CB -2.418 25.388 27.740 0.110 0.000 1.303 67 C HN 1.319 nan 8.230 nan 0.000 0.718 68 G N -0.980 107.884 108.800 0.107 0.000 2.245 68 G HA2 -0.281 3.685 3.960 0.011 0.000 0.264 68 G HA3 -0.281 3.685 3.960 0.011 0.000 0.264 68 G C -0.237 174.675 174.900 0.021 0.000 0.985 68 G CA 0.921 46.046 45.100 0.042 0.000 0.625 68 G HN 0.908 nan 8.290 nan 0.000 0.536 69 H N 1.207 120.278 119.070 0.002 0.000 2.527 69 H HA 0.640 5.201 4.556 0.010 0.000 0.321 69 H C 0.694 176.024 175.328 0.002 0.000 1.087 69 H CA 0.659 56.708 56.048 0.002 0.000 1.337 69 H CB 1.026 30.789 29.762 0.003 0.000 1.440 69 H HN 0.652 nan 8.280 nan 0.000 0.490 70 K N 1.592 122.047 120.400 0.093 0.000 2.205 70 K HA 0.791 5.118 4.320 0.011 0.000 0.279 70 K C -0.225 176.413 176.600 0.063 0.000 1.027 70 K CA -0.157 56.166 56.287 0.059 0.000 0.932 70 K CB 0.803 33.319 32.500 0.028 0.000 1.032 70 K HN 0.843 nan 8.250 nan 0.000 0.466 71 A N 1.426 124.275 122.820 0.048 0.000 2.569 71 A HA 0.869 5.196 4.320 0.011 0.000 0.290 71 A C -1.037 176.565 177.584 0.030 0.000 1.136 71 A CA -0.564 51.497 52.037 0.039 0.000 0.710 71 A CB 1.127 20.149 19.000 0.037 0.000 1.303 71 A HN 1.502 nan 8.150 nan 0.000 0.413 72 I N -0.221 120.366 120.570 0.028 0.000 2.608 72 I HA 0.862 5.038 4.170 0.011 0.000 0.295 72 I C -0.148 175.987 176.117 0.030 0.000 1.049 72 I CA -0.044 61.273 61.300 0.028 0.000 1.063 72 I CB 2.034 40.051 38.000 0.028 0.000 1.248 72 I HN 1.257 nan 8.210 nan 0.000 0.424 73 G N 3.661 112.482 108.800 0.035 0.000 2.428 73 G HA2 0.270 4.236 3.960 0.011 0.000 0.304 73 G HA3 0.270 4.236 3.960 0.011 0.000 0.304 73 G C -1.358 173.574 174.900 0.054 0.000 1.303 73 G CA -0.617 44.507 45.100 0.039 0.000 0.825 73 G HN 0.555 nan 8.290 nan 0.000 0.484 74 T N 0.235 114.823 114.554 0.057 0.000 2.884 74 T HA 0.501 4.857 4.350 0.011 0.000 0.298 74 T C -0.201 174.547 174.700 0.079 0.000 0.998 74 T CA 0.117 62.264 62.100 0.078 0.000 1.124 74 T CB 1.159 70.067 68.868 0.068 0.000 0.931 74 T HN 0.577 nan 8.240 nan 0.000 0.531 75 V N 5.371 125.354 119.914 0.116 0.000 2.483 75 V HA 0.393 4.519 4.120 0.011 0.000 0.297 75 V C -0.165 176.024 176.094 0.159 0.000 1.027 75 V CA -0.873 61.488 62.300 0.102 0.000 0.855 75 V CB 1.583 33.443 31.823 0.061 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.201 126.488 121.223 0.107 0.000 2.312 76 L HA 0.644 4.990 4.340 0.011 0.000 0.281 76 L C -0.559 176.362 176.870 0.085 0.000 1.070 76 L CA -0.637 54.266 54.840 0.105 0.000 0.805 76 L CB 1.572 43.668 42.059 0.062 0.000 1.174 76 L HN 0.338 nan 8.230 nan 0.000 0.434 77 V N 2.255 122.228 119.914 0.097 0.000 2.444 77 V HA 0.919 5.046 4.120 0.011 0.000 0.294 77 V C 0.325 176.418 176.094 -0.002 0.000 1.022 77 V CA -0.269 62.058 62.300 0.044 0.000 0.850 77 V CB 1.304 33.169 31.823 0.069 0.000 0.992 77 V HN 1.020 nan 8.190 nan 0.000 0.426 78 G N 5.081 113.873 108.800 -0.013 0.000 2.340 78 G HA2 0.447 4.413 3.960 0.011 0.000 0.299 78 G HA3 0.447 4.413 3.960 0.011 0.000 0.299 78 G C -3.105 171.785 174.900 -0.016 0.000 1.291 78 G CA -0.537 44.550 45.100 -0.021 0.000 0.841 78 G HN 0.366 nan 8.290 nan 0.000 0.500 79 P HA 0.153 nan 4.420 nan 0.000 0.238 79 P C 0.388 177.683 177.300 -0.010 0.000 1.714 79 P CA 0.326 63.420 63.100 -0.011 0.000 0.908 79 P CB -0.353 31.344 31.700 -0.005 0.000 1.893 80 T N 2.013 116.560 114.554 -0.012 0.000 2.884 80 T HA 0.200 4.557 4.350 0.011 0.000 0.298 80 T C -0.922 173.769 174.700 -0.015 0.000 0.998 80 T CA -1.564 60.527 62.100 -0.015 0.000 1.124 80 T CB 0.494 69.353 68.868 -0.016 0.000 0.931 80 T HN 0.073 nan 8.240 nan 0.000 0.531 81 P HA 0.070 nan 4.420 nan 0.000 0.221 81 P C 0.293 177.585 177.300 -0.014 0.000 1.150 81 P CA 0.614 63.706 63.100 -0.014 0.000 0.800 81 P CB -0.037 31.654 31.700 -0.015 0.000 0.787 82 V N -2.066 117.838 119.914 -0.015 0.000 2.971 82 V HA 0.514 4.641 4.120 0.011 0.000 0.309 82 V C -1.239 174.847 176.094 -0.014 0.000 1.130 82 V CA -1.264 61.028 62.300 -0.014 0.000 0.964 82 V CB 2.042 33.858 31.823 -0.013 0.000 1.029 82 V HN -0.238 nan 8.190 nan 0.000 0.427 83 N N 4.299 122.991 118.700 -0.013 0.000 2.468 83 N HA 0.453 5.199 4.740 0.011 0.000 0.265 83 N C -0.648 174.855 175.510 -0.012 0.000 1.199 83 N CA 0.326 53.368 53.050 -0.013 0.000 0.928 83 N CB 0.743 39.222 38.487 -0.013 0.000 1.059 83 N HN 0.756 nan 8.380 nan 0.000 0.467 84 I N 3.214 123.777 120.570 -0.012 0.000 2.466 84 I HA 0.278 4.454 4.170 0.011 0.000 0.289 84 I C -0.457 175.655 176.117 -0.010 0.000 1.026 84 I CA -0.811 60.481 61.300 -0.013 0.000 1.078 84 I CB 1.799 39.790 38.000 -0.016 0.000 1.249 84 I HN 0.149 nan 8.210 nan 0.000 0.429 85 I N 5.459 126.023 120.570 -0.011 0.000 2.312 85 I HA 0.321 4.498 4.170 0.011 0.000 0.291 85 I C 0.885 176.995 176.117 -0.011 0.000 1.031 85 I CA -0.021 61.274 61.300 -0.009 0.000 1.293 85 I CB 0.645 38.637 38.000 -0.012 0.000 1.403 85 I HN 0.552 nan 8.210 nan 0.000 0.484 86 G N 5.633 114.429 108.800 -0.006 0.000 2.522 86 G HA2 0.356 4.322 3.960 0.011 0.000 0.304 86 G HA3 0.356 4.322 3.960 0.011 0.000 0.304 86 G C 0.896 175.793 174.900 -0.005 0.000 1.210 86 G CA -0.543 44.554 45.100 -0.006 0.000 0.960 86 G HN 0.602 nan 8.290 nan 0.000 0.497 87 R N 0.125 120.622 120.500 -0.004 0.000 2.127 87 R HA -0.146 4.201 4.340 0.011 0.000 0.238 87 R C 2.390 178.691 176.300 0.000 0.000 1.134 87 R CA 1.471 57.569 56.100 -0.004 0.000 0.975 87 R CB -0.157 30.142 30.300 -0.002 0.000 0.865 87 R HN 0.743 nan 8.270 nan 0.000 0.447 88 N N 1.193 119.897 118.700 0.006 0.000 2.289 88 N HA -0.186 4.561 4.740 0.011 0.000 0.184 88 N C 1.496 177.012 175.510 0.010 0.000 1.016 88 N CA 1.393 54.449 53.050 0.011 0.000 0.872 88 N CB -0.111 38.387 38.487 0.017 0.000 0.973 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.128 121.098 121.223 0.006 0.000 2.425 89 L HA 0.207 4.553 4.340 0.011 0.000 0.215 89 L C 2.444 179.308 176.870 -0.009 0.000 1.065 89 L CA -0.015 54.827 54.840 0.003 0.000 0.842 89 L CB -0.159 41.903 42.059 0.005 0.000 1.033 89 L HN -0.026 nan 8.230 nan 0.000 0.474 90 L N 0.337 121.551 121.223 -0.015 0.000 2.081 90 L HA -0.234 4.113 4.340 0.011 0.000 0.212 90 L C 2.810 179.664 176.870 -0.027 0.000 1.080 90 L CA 2.081 56.904 54.840 -0.028 0.000 0.754 90 L CB -1.118 40.926 42.059 -0.025 0.000 0.893 90 L HN 0.473 nan 8.230 nan 0.000 0.433 91 T N -3.745 110.801 114.554 -0.013 0.000 2.833 91 T HA -0.187 4.169 4.350 0.011 0.000 0.269 91 T C 1.805 176.502 174.700 -0.006 0.000 1.054 91 T CA 0.763 62.858 62.100 -0.009 0.000 1.135 91 T CB -0.208 68.659 68.868 -0.001 0.000 0.869 91 T HN 0.270 nan 8.240 nan 0.000 0.466 92 Q N 1.319 121.119 119.800 -0.001 0.000 2.297 92 Q HA 0.131 4.478 4.340 0.011 0.000 0.204 92 Q C 2.395 178.403 176.000 0.014 0.000 0.962 92 Q CA 0.992 56.802 55.803 0.011 0.000 0.879 92 Q CB -0.422 28.327 28.738 0.019 0.000 0.947 92 Q HN 0.887 nan 8.270 nan 0.000 0.462 93 I N -3.949 116.607 120.570 -0.024 0.000 3.793 93 I HA 0.355 4.532 4.170 0.011 0.000 0.315 93 I C 0.738 176.797 176.117 -0.097 0.000 1.275 93 I CA 0.534 61.786 61.300 -0.080 0.000 1.214 93 I CB -0.203 37.660 38.000 -0.228 0.000 1.018 93 I HN 0.110 nan 8.210 nan 0.000 0.439 94 G N 1.813 110.589 108.800 -0.040 0.000 2.198 94 G HA2 -0.306 3.661 3.960 0.011 0.000 0.257 94 G HA3 -0.306 3.661 3.960 0.011 0.000 0.257 94 G C 0.158 175.030 174.900 -0.046 0.000 1.042 94 G CA 0.121 45.205 45.100 -0.026 0.000 0.791 94 G HN 0.625 nan 8.290 nan 0.000 0.502 95 C N 2.019 121.284 119.300 -0.059 0.000 2.514 95 C HA 0.835 5.301 4.460 0.011 0.000 0.392 95 C C 1.135 176.108 174.990 -0.029 0.000 1.294 95 C CA 0.659 59.644 59.018 -0.055 0.000 1.957 95 C CB -0.339 27.361 27.740 -0.066 0.000 2.541 95 C HN 1.088 nan 8.230 nan 0.000 0.569 96 T N 4.554 119.095 114.554 -0.021 0.000 2.916 96 T HA 0.594 4.951 4.350 0.011 0.000 0.292 96 T C -0.730 173.972 174.700 0.005 0.000 1.055 96 T CA -0.813 61.283 62.100 -0.007 0.000 1.009 96 T CB 1.036 69.899 68.868 -0.008 0.000 1.118 96 T HN 0.624 nan 8.240 nan 0.000 0.497 97 L N 2.092 123.329 121.223 0.024 0.000 2.305 97 L HA 0.515 4.862 4.340 0.011 0.000 0.281 97 L C -0.299 176.623 176.870 0.086 0.000 1.085 97 L CA -0.597 54.280 54.840 0.062 0.000 0.813 97 L CB 0.698 42.812 42.059 0.092 0.000 1.157 97 L HN 0.739 nan 8.230 nan 0.000 0.436 98 N N 3.332 122.101 118.700 0.114 0.000 2.310 98 N HA 0.740 5.486 4.740 0.011 0.000 0.292 98 N C -1.189 174.449 175.510 0.213 0.000 1.049 98 N CA -0.476 52.622 53.050 0.081 0.000 0.849 98 N CB 2.049 40.548 38.487 0.020 0.000 1.532 98 N HN 0.393 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.533 4.527 0.010 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574