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 2upj_1_B 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 2.763 122.578 119.800 0.026 0.000 2.348 2 Q HA 0.675 5.024 4.340 0.015 0.000 0.265 2 Q C -1.177 174.841 176.000 0.030 0.000 0.998 2 Q CA -0.661 55.157 55.803 0.024 0.000 0.831 2 Q CB 1.113 29.869 28.738 0.031 0.000 1.251 2 Q HN 0.511 nan 8.270 nan 0.000 0.456 3 I N 3.455 124.039 120.570 0.022 0.000 2.404 3 I HA 0.365 4.544 4.170 0.015 0.000 0.293 3 I C 0.287 176.414 176.117 0.016 0.000 0.992 3 I CA -0.844 60.470 61.300 0.024 0.000 1.149 3 I CB 2.025 40.032 38.000 0.011 0.000 1.315 3 I HN 0.675 nan 8.210 nan 0.000 0.446 4 T N 3.411 117.988 114.554 0.038 0.000 2.944 4 T HA 0.586 4.945 4.350 0.015 0.000 0.284 4 T C 0.190 174.856 174.700 -0.058 0.000 1.010 4 T CA -0.748 61.354 62.100 0.003 0.000 1.025 4 T CB 1.585 70.542 68.868 0.149 0.000 1.079 4 T HN 0.485 nan 8.240 nan 0.000 0.516 5 L N 0.490 121.566 121.223 -0.245 0.000 3.017 5 L HA 0.339 4.687 4.340 0.015 0.000 0.255 5 L C 0.878 177.593 176.870 -0.258 0.000 1.247 5 L CA -0.605 54.097 54.840 -0.230 0.000 1.038 5 L CB -0.262 41.638 42.059 -0.264 0.000 1.380 5 L HN 0.781 nan 8.230 nan 0.000 0.548 6 W N 0.543 121.838 121.300 -0.009 0.000 2.465 6 W HA 0.001 4.670 4.660 0.015 0.000 0.268 6 W C 1.142 177.655 176.519 -0.009 0.000 1.242 6 W CA 0.278 57.618 57.345 -0.009 0.000 1.248 6 W CB 0.318 29.775 29.460 -0.005 0.000 1.118 6 W HN 0.234 nan 8.180 nan 0.000 0.587 7 Q N -0.649 119.245 119.800 0.157 0.000 2.456 7 Q HA 0.316 4.664 4.340 0.015 0.000 0.283 7 Q C -0.384 175.638 176.000 0.037 0.000 1.084 7 Q CA -1.199 54.660 55.803 0.092 0.000 0.801 7 Q CB 2.026 30.823 28.738 0.098 0.000 1.434 7 Q HN -0.163 nan 8.270 nan 0.000 0.419 8 R N 1.960 122.474 120.500 0.023 0.000 2.481 8 R HA -0.026 4.323 4.340 0.015 0.000 0.291 8 R C -1.946 174.357 176.300 0.005 0.000 0.934 8 R CA -0.463 55.640 56.100 0.005 0.000 1.116 8 R CB -0.161 30.142 30.300 0.005 0.000 0.895 8 R HN 0.208 nan 8.270 nan 0.000 0.410 9 P HA 0.022 nan 4.420 nan 0.000 0.235 9 P C -0.574 176.726 177.300 -0.002 0.000 1.765 9 P CA 0.298 63.394 63.100 -0.006 0.000 1.034 9 P CB 0.026 31.715 31.700 -0.018 0.000 1.984 10 L N 2.244 123.470 121.223 0.006 0.000 2.305 10 L HA 0.340 4.688 4.340 0.015 0.000 0.281 10 L C 0.925 177.801 176.870 0.010 0.000 1.085 10 L CA -0.547 54.297 54.840 0.006 0.000 0.813 10 L CB 1.216 43.280 42.059 0.008 0.000 1.157 10 L HN 0.088 nan 8.230 nan 0.000 0.436 11 V N -0.246 119.674 119.914 0.010 0.000 3.155 11 V HA 0.654 4.783 4.120 0.015 0.000 0.313 11 V C -0.187 175.916 176.094 0.015 0.000 1.162 11 V CA -0.595 61.714 62.300 0.016 0.000 1.048 11 V CB 2.055 33.889 31.823 0.018 0.000 1.092 11 V HN 0.604 nan 8.190 nan 0.000 0.447 12 T N 3.249 117.815 114.554 0.020 0.000 2.771 12 T HA 0.690 5.048 4.350 0.015 0.000 0.281 12 T C -0.185 174.527 174.700 0.020 0.000 0.982 12 T CA -0.077 62.033 62.100 0.016 0.000 0.978 12 T CB 0.608 69.485 68.868 0.015 0.000 0.930 12 T HN 0.898 nan 8.240 nan 0.000 0.447 13 I N 0.425 121.004 120.570 0.014 0.000 2.525 13 I HA 0.711 4.890 4.170 0.015 0.000 0.301 13 I C -0.331 175.790 176.117 0.008 0.000 0.992 13 I CA -0.968 60.341 61.300 0.014 0.000 1.162 13 I CB 1.611 39.617 38.000 0.010 0.000 1.332 13 I HN 0.345 nan 8.210 nan 0.000 0.458 14 K N 6.749 127.154 120.400 0.008 0.000 2.483 14 K HA 0.589 4.917 4.320 0.015 0.000 0.256 14 K C -1.817 174.782 176.600 -0.002 0.000 0.961 14 K CA -0.626 55.661 56.287 0.001 0.000 0.873 14 K CB 1.710 34.211 32.500 0.001 0.000 1.107 14 K HN 0.882 nan 8.250 nan 0.000 0.432 15 I N 3.556 124.120 120.570 -0.010 0.000 2.497 15 I HA 0.348 4.527 4.170 0.015 0.000 0.284 15 I C 0.273 176.374 176.117 -0.026 0.000 1.060 15 I CA 0.244 61.533 61.300 -0.018 0.000 1.071 15 I CB 1.305 39.292 38.000 -0.023 0.000 1.216 15 I HN 0.947 nan 8.210 nan 0.000 0.442 16 G N 4.241 113.025 108.800 -0.025 0.000 2.157 16 G HA2 -0.153 3.815 3.960 0.015 0.000 0.239 16 G HA3 -0.153 3.815 3.960 0.015 0.000 0.239 16 G C 0.975 175.863 174.900 -0.020 0.000 0.982 16 G CA -0.039 45.044 45.100 -0.029 0.000 0.650 16 G HN 1.886 nan 8.290 nan 0.000 0.527 17 G N -1.551 107.240 108.800 -0.015 0.000 2.157 17 G HA2 -0.158 3.811 3.960 0.015 0.000 0.248 17 G HA3 -0.158 3.811 3.960 0.015 0.000 0.248 17 G C 0.089 174.983 174.900 -0.011 0.000 0.979 17 G CA 1.015 46.108 45.100 -0.011 0.000 0.650 17 G HN 1.255 nan 8.290 nan 0.000 0.529 18 Q N -0.376 119.416 119.800 -0.013 0.000 2.274 18 Q HA 0.729 5.078 4.340 0.015 0.000 0.260 18 Q C 0.095 176.089 176.000 -0.010 0.000 0.974 18 Q CA -0.730 55.066 55.803 -0.013 0.000 0.876 18 Q CB 1.993 30.721 28.738 -0.017 0.000 1.297 18 Q HN 0.319 nan 8.270 nan 0.000 0.446 19 L N 2.632 123.851 121.223 -0.007 0.000 2.275 19 L HA 0.512 4.861 4.340 0.015 0.000 0.288 19 L C -0.073 176.794 176.870 -0.005 0.000 1.046 19 L CA -0.512 54.325 54.840 -0.004 0.000 0.805 19 L CB 0.542 42.599 42.059 -0.002 0.000 1.193 19 L HN 0.430 nan 8.230 nan 0.000 0.426 20 K N 2.917 123.314 120.400 -0.004 0.000 2.444 20 K HA 0.556 4.885 4.320 0.015 0.000 0.252 20 K C -1.033 175.567 176.600 -0.001 0.000 0.993 20 K CA -0.867 55.417 56.287 -0.005 0.000 0.847 20 K CB 2.736 35.231 32.500 -0.008 0.000 1.340 20 K HN 0.488 nan 8.250 nan 0.000 0.446 21 E N 0.398 120.597 120.200 -0.001 0.000 2.191 21 E HA 0.640 4.999 4.350 0.015 0.000 0.274 21 E C -1.033 175.567 176.600 -0.000 0.000 0.948 21 E CA -0.849 55.552 56.400 0.001 0.000 0.802 21 E CB 2.148 31.849 29.700 0.002 0.000 1.137 21 E HN 0.625 nan 8.360 nan 0.000 0.397 22 A N 2.148 124.969 122.820 0.001 0.000 2.566 22 A HA 0.580 4.909 4.320 0.015 0.000 0.292 22 A C -1.719 175.864 177.584 -0.002 0.000 1.112 22 A CA -0.671 51.365 52.037 -0.002 0.000 0.707 22 A CB 1.177 20.176 19.000 -0.001 0.000 1.302 22 A HN 0.432 nan 8.150 nan 0.000 0.409 23 L N 0.782 122.001 121.223 -0.006 0.000 2.307 23 L HA 0.496 4.845 4.340 0.015 0.000 0.282 23 L C -0.432 176.432 176.870 -0.011 0.000 1.051 23 L CA -0.297 54.538 54.840 -0.009 0.000 0.804 23 L CB 1.134 43.185 42.059 -0.013 0.000 1.197 23 L HN 0.611 nan 8.230 nan 0.000 0.431 24 L N 4.468 125.683 121.223 -0.013 0.000 2.456 24 L HA 0.208 4.557 4.340 0.015 0.000 0.277 24 L C -0.422 176.435 176.870 -0.022 0.000 1.124 24 L CA 0.114 54.944 54.840 -0.017 0.000 0.880 24 L CB 0.205 42.252 42.059 -0.019 0.000 1.192 24 L HN 0.548 nan 8.230 nan 0.000 0.463 25 D N 2.110 122.498 120.400 -0.021 0.000 2.505 25 D HA 0.131 4.780 4.640 0.015 0.000 0.250 25 D C 0.952 177.238 176.300 -0.023 0.000 1.164 25 D CA -0.369 53.616 54.000 -0.024 0.000 0.870 25 D CB 1.749 42.535 40.800 -0.023 0.000 1.160 25 D HN 0.573 nan 8.370 nan 0.000 0.549 26 T N -0.132 114.406 114.554 -0.026 0.000 3.067 26 T HA 0.110 4.468 4.350 0.015 0.000 0.261 26 T C 1.751 176.438 174.700 -0.021 0.000 1.110 26 T CA 0.659 62.747 62.100 -0.020 0.000 1.113 26 T CB 0.199 69.056 68.868 -0.019 0.000 0.917 26 T HN 0.296 nan 8.240 nan 0.000 0.499 27 G N 1.275 110.058 108.800 -0.028 0.000 2.511 27 G HA2 0.375 4.344 3.960 0.015 0.000 0.217 27 G HA3 0.375 4.344 3.960 0.015 0.000 0.217 27 G C 0.677 175.561 174.900 -0.027 0.000 1.133 27 G CA 0.126 45.208 45.100 -0.030 0.000 0.792 27 G HN 0.813 nan 8.290 nan 0.000 0.539 28 A N 0.543 123.349 122.820 -0.024 0.000 2.309 28 A HA 0.495 4.824 4.320 0.015 0.000 0.290 28 A C 0.523 178.099 177.584 -0.012 0.000 1.206 28 A CA -0.204 51.821 52.037 -0.021 0.000 0.850 28 A CB 0.524 19.512 19.000 -0.020 0.000 1.118 28 A HN 0.175 nan 8.150 nan 0.000 0.523 29 D N 0.933 121.327 120.400 -0.010 0.000 2.162 29 D HA -0.014 4.635 4.640 0.015 0.000 0.203 29 D C 0.203 176.505 176.300 0.004 0.000 0.967 29 D CA 1.376 55.375 54.000 -0.002 0.000 0.840 29 D CB 0.263 41.063 40.800 0.001 0.000 0.972 29 D HN 0.668 nan 8.370 nan 0.000 0.482 30 D N -0.558 119.845 120.400 0.005 0.000 2.506 30 D HA 0.269 4.918 4.640 0.015 0.000 0.254 30 D C -0.433 175.873 176.300 0.010 0.000 1.089 30 D CA -0.365 53.643 54.000 0.012 0.000 1.050 30 D CB 1.486 42.298 40.800 0.019 0.000 1.221 30 D HN -0.202 nan 8.370 nan 0.000 0.589 31 T N 0.587 115.152 114.554 0.017 0.000 2.767 31 T HA 0.415 4.774 4.350 0.015 0.000 0.284 31 T C -0.232 174.480 174.700 0.019 0.000 0.973 31 T CA -0.530 61.579 62.100 0.015 0.000 0.996 31 T CB 1.053 69.933 68.868 0.020 0.000 0.927 31 T HN 0.055 nan 8.240 nan 0.000 0.456 32 V N 5.618 125.538 119.914 0.010 0.000 2.407 32 V HA 0.489 4.618 4.120 0.015 0.000 0.291 32 V C -0.182 175.914 176.094 0.004 0.000 1.018 32 V CA -0.844 61.461 62.300 0.009 0.000 0.842 32 V CB 1.147 32.970 31.823 -0.000 0.000 0.996 32 V HN 0.732 nan 8.190 nan 0.000 0.426 33 L N 2.851 124.078 121.223 0.006 0.000 2.334 33 L HA 0.592 4.941 4.340 0.015 0.000 0.270 33 L C 0.578 177.442 176.870 -0.011 0.000 1.018 33 L CA -0.811 54.027 54.840 -0.004 0.000 0.811 33 L CB 1.757 43.811 42.059 -0.008 0.000 1.271 33 L HN 0.571 nan 8.230 nan 0.000 0.443 34 E N 0.299 120.489 120.200 -0.016 0.000 2.428 34 E HA -0.023 4.336 4.350 0.015 0.000 0.257 34 E C -0.433 176.150 176.600 -0.027 0.000 1.197 34 E CA -0.234 56.154 56.400 -0.020 0.000 0.974 34 E CB 0.411 30.099 29.700 -0.019 0.000 0.976 34 E HN 0.363 nan 8.360 nan 0.000 0.463 35 E N 1.765 121.946 120.200 -0.032 0.000 2.608 35 E HA -0.013 4.346 4.350 0.015 0.000 0.259 35 E C -0.603 175.970 176.600 -0.044 0.000 0.951 35 E CA 0.851 57.226 56.400 -0.041 0.000 0.945 35 E CB 0.116 29.792 29.700 -0.039 0.000 0.916 35 E HN 0.442 nan 8.360 nan 0.000 0.477 36 M N 0.919 120.483 119.600 -0.058 0.000 3.069 36 M HA 0.338 4.827 4.480 0.015 0.000 0.274 36 M C -1.221 175.017 176.300 -0.104 0.000 1.146 36 M CA -0.865 54.392 55.300 -0.071 0.000 0.807 36 M CB 1.361 33.916 32.600 -0.074 0.000 1.621 36 M HN 0.127 nan 8.290 nan 0.000 0.521 37 S N 1.603 117.242 115.700 -0.101 0.000 2.404 37 S HA 0.709 5.188 4.470 0.015 0.000 0.309 37 S C -0.772 173.719 174.600 -0.182 0.000 1.076 37 S CA -0.629 57.505 58.200 -0.110 0.000 1.095 37 S CB -0.191 62.976 63.200 -0.055 0.000 0.972 37 S HN 0.445 nan 8.310 nan 0.000 0.484 38 L N 5.287 126.309 121.223 -0.335 0.000 2.333 38 L HA 0.612 4.961 4.340 0.015 0.000 0.269 38 L C -1.889 174.808 176.870 -0.287 0.000 1.010 38 L CA -2.288 52.270 54.840 -0.470 0.000 0.818 38 L CB 1.412 42.835 42.059 -1.059 0.000 1.306 38 L HN 0.383 nan 8.230 nan 0.000 0.430 39 P HA 0.339 nan 4.420 nan 0.000 0.274 39 P C 0.100 177.487 177.300 0.145 0.000 1.231 39 P CA 0.248 63.353 63.100 0.009 0.000 0.790 39 P CB 1.047 32.749 31.700 0.005 0.000 0.951 40 G N 1.434 110.332 108.800 0.164 0.000 2.681 40 G HA2 -0.179 3.790 3.960 0.015 0.000 0.220 40 G HA3 -0.179 3.790 3.960 0.015 0.000 0.220 40 G C -0.660 174.394 174.900 0.255 0.000 1.353 40 G CA -0.708 44.503 45.100 0.185 0.000 0.872 40 G HN 0.739 nan 8.290 nan 0.000 0.557 41 R N 0.026 120.623 120.500 0.161 0.000 2.531 41 R HA 0.504 4.853 4.340 0.015 0.000 0.273 41 R C 0.443 176.770 176.300 0.044 0.000 1.070 41 R CA 0.127 56.264 56.100 0.060 0.000 1.112 41 R CB 0.797 31.070 30.300 -0.046 0.000 1.049 41 R HN 0.696 nan 8.270 nan 0.000 0.508 42 W N 1.194 122.379 121.300 -0.191 0.000 2.820 42 W HA 0.582 5.245 4.660 0.005 0.000 0.350 42 W C -1.040 175.343 176.519 -0.227 0.000 1.116 42 W CA -1.005 56.083 57.345 -0.428 0.000 1.146 42 W CB 0.567 29.537 29.460 -0.817 0.000 1.433 42 W HN 0.338 nan 8.180 nan 0.000 0.561 43 K N 1.006 121.448 120.400 0.070 0.000 2.346 43 K HA 0.600 4.929 4.320 0.015 0.000 0.238 43 K C -2.601 174.214 176.600 0.358 0.000 1.039 43 K CA -1.647 54.666 56.287 0.043 0.000 0.861 43 K CB 2.412 34.919 32.500 0.011 0.000 1.278 43 K HN 0.102 nan 8.250 nan 0.000 0.460 44 P HA 0.418 nan 4.420 nan 0.000 0.301 44 P C -1.703 175.672 177.300 0.125 0.000 1.350 44 P CA -0.746 62.512 63.100 0.263 0.000 0.941 44 P CB 1.799 33.654 31.700 0.259 0.000 1.128 45 K N 1.956 122.418 120.400 0.104 0.000 2.527 45 K HA 0.609 4.938 4.320 0.015 0.000 0.260 45 K C -1.335 175.310 176.600 0.075 0.000 0.937 45 K CA -0.795 55.536 56.287 0.073 0.000 0.826 45 K CB 2.302 34.838 32.500 0.060 0.000 1.359 45 K HN 0.466 nan 8.250 nan 0.000 0.434 46 M N 5.418 125.073 119.600 0.091 0.000 2.053 46 M HA 0.386 4.875 4.480 0.015 0.000 0.297 46 M C -0.725 175.692 176.300 0.195 0.000 0.921 46 M CA -0.775 54.612 55.300 0.145 0.000 0.918 46 M CB 1.038 33.712 32.600 0.122 0.000 1.499 46 M HN 0.526 nan 8.290 nan 0.000 0.422 47 I N 0.390 121.053 120.570 0.156 0.000 2.498 47 I HA 0.953 5.132 4.170 0.015 0.000 0.301 47 I C 0.030 176.156 176.117 0.015 0.000 0.984 47 I CA -0.667 60.688 61.300 0.091 0.000 1.204 47 I CB 1.739 39.754 38.000 0.025 0.000 1.362 47 I HN 0.650 nan 8.210 nan 0.000 0.471 48 G N 3.265 111.933 108.800 -0.220 0.000 2.487 48 G HA2 0.623 4.591 3.960 0.015 0.000 0.314 48 G HA3 0.623 4.591 3.960 0.015 0.000 0.314 48 G C -0.280 174.386 174.900 -0.390 0.000 1.267 48 G CA -0.508 44.166 45.100 -0.709 0.000 0.937 48 G HN 1.039 nan 8.290 nan 0.000 0.481 49 G N 0.814 109.430 108.800 -0.305 0.000 2.782 49 G HA2 0.399 4.368 3.960 0.015 0.000 0.201 49 G HA3 0.399 4.368 3.960 0.015 0.000 0.201 49 G C 0.744 175.531 174.900 -0.188 0.000 1.374 49 G CA -0.528 44.460 45.100 -0.187 0.000 1.039 49 G HN 0.452 nan 8.290 nan 0.000 0.576 50 I N 0.454 120.952 120.570 -0.119 0.000 2.546 50 I HA 0.112 4.291 4.170 0.015 0.000 0.255 50 I C 2.434 178.504 176.117 -0.078 0.000 1.163 50 I CA 1.483 62.729 61.300 -0.090 0.000 1.457 50 I CB 0.046 38.008 38.000 -0.063 0.000 1.092 50 I HN 0.431 nan 8.210 nan 0.000 0.434 51 G N -0.903 107.851 108.800 -0.077 0.000 3.126 51 G HA2 0.526 4.495 3.960 0.015 0.000 0.224 51 G HA3 0.526 4.495 3.960 0.015 0.000 0.224 51 G C 0.675 175.551 174.900 -0.039 0.000 1.142 51 G CA 0.412 45.484 45.100 -0.046 0.000 0.759 51 G HN 0.699 nan 8.290 nan 0.000 0.550 52 G N -0.754 107.987 108.800 -0.098 0.000 2.298 52 G HA2 0.158 4.127 3.960 0.015 0.000 0.309 52 G HA3 0.158 4.127 3.960 0.015 0.000 0.309 52 G C -1.128 173.666 174.900 -0.176 0.000 1.279 52 G CA -1.107 43.963 45.100 -0.051 0.000 1.042 52 G HN 0.178 nan 8.290 nan 0.000 0.480 53 F N 0.831 120.779 119.950 -0.002 0.000 2.425 53 F HA 0.802 5.337 4.527 0.012 0.000 0.331 53 F C 1.128 176.926 175.800 -0.004 0.000 1.085 53 F CA -0.442 57.557 58.000 -0.002 0.000 1.028 53 F CB 1.711 40.711 39.000 0.000 0.000 1.177 53 F HN 0.633 nan 8.300 nan 0.000 0.487 54 I N -0.188 120.487 120.570 0.175 0.000 2.892 54 I HA 0.634 4.812 4.170 0.015 0.000 0.306 54 I C -1.509 174.671 176.117 0.106 0.000 1.078 54 I CA -1.194 60.164 61.300 0.098 0.000 1.032 54 I CB 2.548 40.572 38.000 0.040 0.000 1.229 54 I HN 0.553 nan 8.210 nan 0.000 0.435 55 K N 3.969 124.406 120.400 0.061 0.000 2.244 55 K HA 0.709 5.038 4.320 0.015 0.000 0.260 55 K C -0.668 175.933 176.600 0.001 0.000 0.951 55 K CA -0.736 55.580 56.287 0.047 0.000 0.826 55 K CB 2.293 34.820 32.500 0.044 0.000 1.108 55 K HN 0.638 nan 8.250 nan 0.000 0.433 56 V N -0.571 119.341 119.914 -0.003 0.000 3.177 56 V HA 0.577 4.706 4.120 0.015 0.000 0.319 56 V C -0.398 175.631 176.094 -0.109 0.000 1.125 56 V CA -1.412 60.855 62.300 -0.055 0.000 1.029 56 V CB 1.438 33.250 31.823 -0.018 0.000 1.119 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 R N 1.140 121.508 120.500 -0.219 0.000 2.346 57 R HA 0.477 4.826 4.340 0.015 0.000 0.311 57 R C -0.765 175.434 176.300 -0.169 0.000 0.983 57 R CA -0.443 55.448 56.100 -0.348 0.000 0.880 57 R CB 1.834 31.614 30.300 -0.868 0.000 1.100 57 R HN 0.867 nan 8.270 nan 0.000 0.453 58 Q N 2.850 122.599 119.800 -0.084 0.000 2.278 58 Q HA 0.254 4.603 4.340 0.015 0.000 0.257 58 Q C -1.445 174.429 176.000 -0.211 0.000 0.928 58 Q CA -0.458 55.309 55.803 -0.060 0.000 0.932 58 Q CB 0.848 29.595 28.738 0.015 0.000 1.221 58 Q HN 0.482 nan 8.270 nan 0.000 0.434 59 Y N 1.926 122.289 120.300 0.105 0.000 2.377 59 Y HA 0.332 4.889 4.550 0.012 0.000 0.339 59 Y C -0.144 175.797 175.900 0.068 0.000 1.011 59 Y CA -0.846 57.315 58.100 0.101 0.000 1.093 59 Y CB 1.551 40.058 38.460 0.079 0.000 1.201 59 Y HN 0.560 nan 8.280 nan 0.000 0.455 60 D N 1.469 121.986 120.400 0.196 0.000 2.268 60 D HA 0.154 4.803 4.640 0.015 0.000 0.249 60 D C -0.398 175.969 176.300 0.111 0.000 1.008 60 D CA -0.493 53.581 54.000 0.124 0.000 0.939 60 D CB 1.376 42.224 40.800 0.080 0.000 1.170 60 D HN 0.587 nan 8.370 nan 0.000 0.468 61 Q N 0.149 119.996 119.800 0.078 0.000 2.431 61 Q HA -0.184 4.164 4.340 0.015 0.000 0.344 61 Q C -0.823 175.215 176.000 0.063 0.000 1.384 61 Q CA 0.250 56.089 55.803 0.060 0.000 0.984 61 Q CB -0.564 28.206 28.738 0.053 0.000 1.204 61 Q HN 0.292 nan 8.270 nan 0.000 0.392 62 I N 1.327 121.936 120.570 0.065 0.000 2.385 62 I HA 0.215 4.394 4.170 0.015 0.000 0.294 62 I C 0.261 176.396 176.117 0.030 0.000 0.988 62 I CA -0.782 60.546 61.300 0.047 0.000 1.265 62 I CB 1.203 39.229 38.000 0.043 0.000 1.388 62 I HN 0.267 nan 8.210 nan 0.000 0.480 63 L N 8.216 129.450 121.223 0.018 0.000 2.283 63 L HA 0.522 4.871 4.340 0.015 0.000 0.287 63 L C -0.584 176.291 176.870 0.008 0.000 1.073 63 L CA 0.225 55.073 54.840 0.014 0.000 0.822 63 L CB 0.427 42.493 42.059 0.012 0.000 1.186 63 L HN 0.539 nan 8.230 nan 0.000 0.436 64 I N 4.234 124.813 120.570 0.015 0.000 2.478 64 I HA 0.368 4.547 4.170 0.015 0.000 0.287 64 I C -0.876 175.257 176.117 0.025 0.000 1.042 64 I CA -0.358 60.952 61.300 0.015 0.000 1.067 64 I CB 1.510 39.519 38.000 0.014 0.000 1.233 64 I HN 0.720 nan 8.210 nan 0.000 0.431 65 E N 8.305 128.520 120.200 0.024 0.000 2.089 65 E HA 0.410 4.769 4.350 0.015 0.000 0.284 65 E C -1.251 175.376 176.600 0.046 0.000 1.023 65 E CA -0.510 55.911 56.400 0.034 0.000 0.819 65 E CB 0.822 30.532 29.700 0.017 0.000 1.076 65 E HN 0.598 nan 8.360 nan 0.000 0.396 66 I N 4.769 125.386 120.570 0.077 0.000 2.405 66 I HA 0.182 4.361 4.170 0.015 0.000 0.280 66 I C -0.141 176.063 176.117 0.144 0.000 1.027 66 I CA -0.827 60.520 61.300 0.078 0.000 1.161 66 I CB 1.152 39.186 38.000 0.057 0.000 1.300 66 I HN 0.700 nan 8.210 nan 0.000 0.463 67 C N 5.393 124.762 119.300 0.115 0.000 4.454 67 C HA -0.151 4.318 4.460 0.015 0.000 0.301 67 C C 1.599 176.687 174.990 0.162 0.000 1.366 67 C CA 0.716 59.823 59.018 0.147 0.000 2.016 67 C CB -2.164 25.676 27.740 0.167 0.000 1.253 67 C HN 1.300 nan 8.230 nan 0.000 0.770 68 G N -0.524 108.305 108.800 0.047 0.000 2.184 68 G HA2 -0.251 3.718 3.960 0.015 0.000 0.264 68 G HA3 -0.251 3.718 3.960 0.015 0.000 0.264 68 G C -0.333 174.448 174.900 -0.198 0.000 0.975 68 G CA 0.802 45.851 45.100 -0.085 0.000 0.642 68 G HN 0.984 nan 8.290 nan 0.000 0.536 69 H N 0.500 119.572 119.070 0.004 0.000 2.488 69 H HA 0.575 5.140 4.556 0.015 0.000 0.322 69 H C 0.281 175.611 175.328 0.004 0.000 1.078 69 H CA -0.301 55.749 56.048 0.004 0.000 1.260 69 H CB 1.023 30.788 29.762 0.005 0.000 1.425 69 H HN 0.177 nan 8.280 nan 0.000 0.471 70 K N 2.396 122.851 120.400 0.091 0.000 2.234 70 K HA 0.646 4.975 4.320 0.015 0.000 0.277 70 K C -0.573 176.062 176.600 0.060 0.000 1.038 70 K CA -0.643 55.678 56.287 0.056 0.000 0.888 70 K CB 1.555 34.071 32.500 0.027 0.000 1.091 70 K HN 0.615 nan 8.250 nan 0.000 0.467 71 A N 3.966 126.816 122.820 0.049 0.000 2.337 71 A HA 0.766 5.095 4.320 0.015 0.000 0.331 71 A C -0.633 176.970 177.584 0.031 0.000 1.137 71 A CA -0.844 51.217 52.037 0.039 0.000 0.807 71 A CB 0.709 19.730 19.000 0.035 0.000 1.250 71 A HN 0.731 nan 8.150 nan 0.000 0.468 72 I N 1.083 121.671 120.570 0.030 0.000 2.512 72 I HA 0.639 4.818 4.170 0.015 0.000 0.287 72 I C 0.413 176.550 176.117 0.033 0.000 1.069 72 I CA -0.058 61.260 61.300 0.030 0.000 1.056 72 I CB 2.162 40.179 38.000 0.027 0.000 1.229 72 I HN 0.976 nan 8.210 nan 0.000 0.429 73 G N 3.244 112.067 108.800 0.039 0.000 2.348 73 G HA2 0.280 4.249 3.960 0.015 0.000 0.296 73 G HA3 0.280 4.249 3.960 0.015 0.000 0.296 73 G C -1.289 173.646 174.900 0.058 0.000 1.258 73 G CA -0.482 44.644 45.100 0.043 0.000 0.868 73 G HN 0.291 nan 8.290 nan 0.000 0.488 74 T N 0.496 115.085 114.554 0.057 0.000 2.832 74 T HA 0.536 4.895 4.350 0.015 0.000 0.296 74 T C -0.133 174.612 174.700 0.074 0.000 0.968 74 T CA 0.041 62.185 62.100 0.073 0.000 1.107 74 T CB 1.155 70.060 68.868 0.061 0.000 0.916 74 T HN 0.591 nan 8.240 nan 0.000 0.517 75 V N 4.962 124.941 119.914 0.109 0.000 2.735 75 V HA 0.533 4.662 4.120 0.015 0.000 0.310 75 V C -0.414 175.773 176.094 0.154 0.000 1.061 75 V CA -0.943 61.423 62.300 0.110 0.000 0.913 75 V CB 1.930 33.811 31.823 0.096 0.000 1.005 75 V HN 0.704 nan 8.190 nan 0.000 0.428 76 L N 4.120 125.406 121.223 0.105 0.000 2.333 76 L HA 0.657 5.005 4.340 0.015 0.000 0.280 76 L C -0.841 176.072 176.870 0.072 0.000 1.004 76 L CA -0.782 54.110 54.840 0.087 0.000 0.820 76 L CB 2.064 44.149 42.059 0.044 0.000 1.247 76 L HN 0.344 nan 8.230 nan 0.000 0.416 77 V N 2.498 122.460 119.914 0.081 0.000 2.370 77 V HA 0.912 5.041 4.120 0.015 0.000 0.283 77 V C 0.397 176.474 176.094 -0.028 0.000 1.023 77 V CA -0.091 62.231 62.300 0.037 0.000 0.857 77 V CB 1.326 33.199 31.823 0.084 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.443 78 G N 5.490 114.272 108.800 -0.030 0.000 2.430 78 G HA2 0.442 4.411 3.960 0.015 0.000 0.300 78 G HA3 0.442 4.411 3.960 0.015 0.000 0.300 78 G C -3.182 171.701 174.900 -0.029 0.000 1.330 78 G CA -0.751 44.323 45.100 -0.043 0.000 0.813 78 G HN 0.376 nan 8.290 nan 0.000 0.487 79 P HA 0.163 nan 4.420 nan 0.000 0.237 79 P C 0.552 177.843 177.300 -0.015 0.000 1.701 79 P CA 0.325 63.414 63.100 -0.019 0.000 0.955 79 P CB -0.725 30.968 31.700 -0.013 0.000 1.937 80 T N -2.573 111.971 114.554 -0.016 0.000 2.927 80 T HA 0.406 4.765 4.350 0.015 0.000 0.281 80 T C -1.550 173.141 174.700 -0.015 0.000 0.998 80 T CA -1.976 60.115 62.100 -0.015 0.000 1.019 80 T CB 0.734 69.593 68.868 -0.016 0.000 1.061 80 T HN -0.140 nan 8.240 nan 0.000 0.518 81 P HA 0.133 nan 4.420 nan 0.000 0.219 81 P C 0.261 177.553 177.300 -0.013 0.000 1.150 81 P CA 0.530 63.621 63.100 -0.014 0.000 0.814 81 P CB -0.100 31.590 31.700 -0.016 0.000 0.787 82 V N -5.709 114.197 119.914 -0.013 0.000 3.253 82 V HA 0.462 4.590 4.120 0.015 0.000 0.300 82 V C -1.346 174.741 176.094 -0.012 0.000 1.398 82 V CA -1.338 60.955 62.300 -0.012 0.000 1.067 82 V CB 1.607 33.423 31.823 -0.012 0.000 1.102 82 V HN -0.251 nan 8.190 nan 0.000 0.455 83 N N 1.747 120.441 118.700 -0.010 0.000 2.444 83 N HA 0.542 5.291 4.740 0.015 0.000 0.271 83 N C -1.120 174.386 175.510 -0.008 0.000 1.069 83 N CA -0.211 52.834 53.050 -0.008 0.000 0.965 83 N CB 1.456 39.939 38.487 -0.007 0.000 1.092 83 N HN 0.563 nan 8.380 nan 0.000 0.476 84 I N 3.804 124.370 120.570 -0.007 0.000 2.362 84 I HA 0.332 4.511 4.170 0.015 0.000 0.289 84 I C -0.009 176.105 176.117 -0.004 0.000 0.994 84 I CA -0.850 60.445 61.300 -0.009 0.000 1.158 84 I CB 1.255 39.248 38.000 -0.011 0.000 1.315 84 I HN 0.220 nan 8.210 nan 0.000 0.451 85 I N 5.719 126.286 120.570 -0.005 0.000 2.315 85 I HA 0.432 4.610 4.170 0.015 0.000 0.291 85 I C 0.934 177.048 176.117 -0.005 0.000 1.006 85 I CA -0.252 61.046 61.300 -0.002 0.000 1.265 85 I CB 0.619 38.617 38.000 -0.003 0.000 1.387 85 I HN 0.574 nan 8.210 nan 0.000 0.475 86 G N 5.534 114.333 108.800 -0.002 0.000 2.557 86 G HA2 0.368 4.336 3.960 0.015 0.000 0.302 86 G HA3 0.368 4.336 3.960 0.015 0.000 0.302 86 G C 0.799 175.697 174.900 -0.004 0.000 1.311 86 G CA -0.570 44.528 45.100 -0.004 0.000 1.030 86 G HN 0.573 nan 8.290 nan 0.000 0.509 87 R N 0.083 120.581 120.500 -0.004 0.000 2.241 87 R HA -0.114 4.235 4.340 0.015 0.000 0.224 87 R C 2.271 178.571 176.300 0.001 0.000 1.101 87 R CA 1.278 57.376 56.100 -0.003 0.000 0.995 87 R CB -0.037 30.262 30.300 -0.002 0.000 0.870 87 R HN 0.690 nan 8.270 nan 0.000 0.463 88 N N 0.743 119.446 118.700 0.005 0.000 2.270 88 N HA -0.149 4.600 4.740 0.015 0.000 0.181 88 N C 1.530 177.046 175.510 0.010 0.000 1.016 88 N CA 1.214 54.270 53.050 0.010 0.000 0.870 88 N CB -0.095 38.401 38.487 0.016 0.000 0.979 88 N HN 0.260 nan 8.380 nan 0.000 0.431 89 L N 0.042 121.270 121.223 0.007 0.000 2.515 89 L HA 0.240 4.589 4.340 0.015 0.000 0.223 89 L C 2.380 179.247 176.870 -0.005 0.000 1.079 89 L CA -0.023 54.821 54.840 0.006 0.000 0.857 89 L CB -0.030 42.035 42.059 0.010 0.000 1.050 89 L HN -0.001 nan 8.230 nan 0.000 0.476 90 L N 0.047 121.264 121.223 -0.010 0.000 2.141 90 L HA -0.158 4.191 4.340 0.015 0.000 0.209 90 L C 2.710 179.566 176.870 -0.023 0.000 1.094 90 L CA 1.885 56.712 54.840 -0.022 0.000 0.763 90 L CB -0.734 41.313 42.059 -0.019 0.000 0.908 90 L HN 0.440 nan 8.230 nan 0.000 0.437 91 T N -4.197 110.350 114.554 -0.012 0.000 2.985 91 T HA -0.112 4.247 4.350 0.015 0.000 0.266 91 T C 1.724 176.420 174.700 -0.006 0.000 1.076 91 T CA 0.438 62.533 62.100 -0.009 0.000 1.135 91 T CB -0.073 68.794 68.868 -0.002 0.000 0.890 91 T HN 0.344 nan 8.240 nan 0.000 0.480 92 Q N 1.057 120.856 119.800 -0.002 0.000 2.123 92 Q HA 0.124 4.472 4.340 0.015 0.000 0.199 92 Q C 2.366 178.369 176.000 0.006 0.000 0.966 92 Q CA 1.316 57.123 55.803 0.007 0.000 0.845 92 Q CB -0.376 28.372 28.738 0.015 0.000 0.907 92 Q HN 0.800 nan 8.270 nan 0.000 0.439 93 I N -3.146 117.414 120.570 -0.016 0.000 3.735 93 I HA 0.308 4.486 4.170 0.015 0.000 0.310 93 I C 0.645 176.709 176.117 -0.088 0.000 1.270 93 I CA 0.573 61.841 61.300 -0.054 0.000 1.207 93 I CB -0.315 37.613 38.000 -0.121 0.000 1.013 93 I HN 0.165 nan 8.210 nan 0.000 0.452 94 G N 1.576 110.347 108.800 -0.048 0.000 2.256 94 G HA2 -0.269 3.700 3.960 0.015 0.000 0.272 94 G HA3 -0.269 3.700 3.960 0.015 0.000 0.272 94 G C 0.074 174.941 174.900 -0.056 0.000 1.076 94 G CA 0.038 45.113 45.100 -0.041 0.000 0.882 94 G HN 0.539 nan 8.290 nan 0.000 0.497 95 C N 1.371 120.638 119.300 -0.056 0.000 2.527 95 C HA 0.811 5.280 4.460 0.015 0.000 0.396 95 C C 1.145 176.119 174.990 -0.027 0.000 1.289 95 C CA 0.725 59.713 59.018 -0.050 0.000 2.047 95 C CB -0.023 27.688 27.740 -0.048 0.000 2.568 95 C HN 1.024 nan 8.230 nan 0.000 0.573 96 T N 4.194 118.736 114.554 -0.020 0.000 2.893 96 T HA 0.524 4.883 4.350 0.015 0.000 0.293 96 T C -0.801 173.906 174.700 0.013 0.000 1.027 96 T CA -0.729 61.368 62.100 -0.005 0.000 0.988 96 T CB 0.949 69.811 68.868 -0.010 0.000 1.043 96 T HN 0.568 nan 8.240 nan 0.000 0.461 97 L N 2.731 123.975 121.223 0.034 0.000 2.334 97 L HA 0.547 4.896 4.340 0.015 0.000 0.277 97 L C -0.108 176.827 176.870 0.108 0.000 1.075 97 L CA -0.683 54.208 54.840 0.084 0.000 0.804 97 L CB 1.020 43.150 42.059 0.119 0.000 1.174 97 L HN 0.733 nan 8.230 nan 0.000 0.438 98 N N 3.662 122.464 118.700 0.170 0.000 2.324 98 N HA 0.610 5.359 4.740 0.015 0.000 0.285 98 N C -1.328 174.354 175.510 0.285 0.000 1.076 98 N CA -0.145 52.974 53.050 0.114 0.000 0.864 98 N CB 2.770 41.285 38.487 0.046 0.000 1.632 98 N HN 0.462 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 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 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