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 1hiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 Q N 0.947 120.756 119.800 0.015 0.000 2.348 2 Q HA 0.584 5.006 4.340 0.136 0.000 0.265 2 Q C -1.499 174.515 176.000 0.023 0.000 0.998 2 Q CA -0.557 55.257 55.803 0.019 0.000 0.831 2 Q CB 1.389 30.143 28.738 0.027 0.000 1.251 2 Q HN 0.265 nan 8.270 nan 0.000 0.456 3 V N 4.046 123.968 119.914 0.013 0.000 2.409 3 V HA 0.373 4.575 4.120 0.136 0.000 0.291 3 V C 0.296 176.396 176.094 0.009 0.000 1.020 3 V CA -0.640 61.669 62.300 0.015 0.000 0.848 3 V CB 1.433 33.255 31.823 -0.002 0.000 0.990 3 V HN 0.960 nan 8.190 nan 0.000 0.430 4 T N 2.589 117.165 114.554 0.036 0.000 2.874 4 T HA 0.603 5.034 4.350 0.136 0.000 0.281 4 T C 0.448 175.111 174.700 -0.063 0.000 0.994 4 T CA -0.565 61.540 62.100 0.008 0.000 1.015 4 T CB 1.196 70.172 68.868 0.180 0.000 1.028 4 T HN 0.363 nan 8.240 nan 0.000 0.523 5 L N -0.181 120.901 121.223 -0.236 0.000 2.818 5 L HA 0.319 4.741 4.340 0.136 0.000 0.243 5 L C 1.197 177.906 176.870 -0.267 0.000 1.185 5 L CA -0.527 54.169 54.840 -0.240 0.000 0.988 5 L CB -0.293 41.609 42.059 -0.262 0.000 1.292 5 L HN 0.757 nan 8.230 nan 0.000 0.519 6 W N 0.621 121.916 121.300 -0.009 0.000 2.392 6 W HA -0.060 4.683 4.660 0.138 0.000 0.279 6 W C 1.423 177.936 176.519 -0.010 0.000 1.225 6 W CA 0.438 57.778 57.345 -0.009 0.000 1.233 6 W CB 0.010 29.466 29.460 -0.006 0.000 1.122 6 W HN 0.222 nan 8.180 nan 0.000 0.561 7 Q N -0.913 118.975 119.800 0.147 0.000 2.572 7 Q HA 0.393 4.815 4.340 0.136 0.000 0.284 7 Q C -0.153 175.862 176.000 0.026 0.000 1.091 7 Q CA -1.114 54.740 55.803 0.085 0.000 0.840 7 Q CB 1.443 30.229 28.738 0.080 0.000 1.433 7 Q HN -0.223 nan 8.270 nan 0.000 0.471 8 R N 1.869 122.378 120.500 0.014 0.000 2.401 8 R HA 0.132 4.554 4.340 0.136 0.000 0.299 8 R C -2.040 174.257 176.300 -0.004 0.000 1.064 8 R CA -1.320 54.777 56.100 -0.005 0.000 1.000 8 R CB 0.176 30.474 30.300 -0.004 0.000 0.973 8 R HN 0.285 nan 8.270 nan 0.000 0.438 9 P HA 0.046 nan 4.420 nan 0.000 0.241 9 P C -0.708 176.585 177.300 -0.012 0.000 1.760 9 P CA 0.257 63.349 63.100 -0.014 0.000 1.081 9 P CB -0.023 31.661 31.700 -0.026 0.000 1.975 10 L N 2.635 123.855 121.223 -0.006 0.000 2.292 10 L HA 0.485 4.906 4.340 0.136 0.000 0.284 10 L C 0.843 177.712 176.870 -0.003 0.000 1.065 10 L CA -0.772 54.064 54.840 -0.006 0.000 0.806 10 L CB 1.458 43.516 42.059 -0.003 0.000 1.175 10 L HN 0.092 nan 8.230 nan 0.000 0.431 11 V N -0.712 119.199 119.914 -0.005 0.000 3.141 11 V HA 0.620 4.821 4.120 0.136 0.000 0.312 11 V C -0.142 175.951 176.094 -0.001 0.000 1.157 11 V CA -0.670 61.629 62.300 -0.002 0.000 1.041 11 V CB 1.939 33.758 31.823 -0.006 0.000 1.071 11 V HN 0.611 nan 8.190 nan 0.000 0.441 12 T N 3.900 118.456 114.554 0.004 0.000 2.806 12 T HA 0.695 5.127 4.350 0.136 0.000 0.290 12 T C -0.059 174.645 174.700 0.007 0.000 0.966 12 T CA 0.057 62.160 62.100 0.005 0.000 1.060 12 T CB 0.471 69.344 68.868 0.008 0.000 0.927 12 T HN 0.942 nan 8.240 nan 0.000 0.485 13 I N -0.178 120.392 120.570 0.001 0.000 2.785 13 I HA 0.761 5.013 4.170 0.136 0.000 0.302 13 I C -0.769 175.347 176.117 -0.003 0.000 1.069 13 I CA -1.222 60.078 61.300 0.001 0.000 1.045 13 I CB 2.299 40.296 38.000 -0.006 0.000 1.236 13 I HN 0.347 nan 8.210 nan 0.000 0.429 14 K N 5.397 125.796 120.400 -0.001 0.000 2.376 14 K HA 0.745 5.146 4.320 0.136 0.000 0.257 14 K C -1.766 174.827 176.600 -0.013 0.000 0.939 14 K CA -0.720 55.564 56.287 -0.006 0.000 0.809 14 K CB 2.251 34.750 32.500 -0.002 0.000 1.121 14 K HN 0.818 nan 8.250 nan 0.000 0.425 15 I N 2.052 122.608 120.570 -0.023 0.000 2.743 15 I HA 0.301 4.553 4.170 0.136 0.000 0.292 15 I C 0.308 176.400 176.117 -0.043 0.000 1.343 15 I CA 0.131 61.410 61.300 -0.035 0.000 1.038 15 I CB 1.895 39.867 38.000 -0.047 0.000 1.311 15 I HN 0.834 nan 8.210 nan 0.000 0.426 16 G N 4.373 113.147 108.800 -0.045 0.000 2.203 16 G HA2 -0.115 3.926 3.960 0.136 0.000 0.263 16 G HA3 -0.115 3.926 3.960 0.136 0.000 0.263 16 G C 1.090 175.972 174.900 -0.030 0.000 1.012 16 G CA 0.643 45.715 45.100 -0.045 0.000 0.749 16 G HN 2.222 nan 8.290 nan 0.000 0.512 17 G N -2.197 106.590 108.800 -0.023 0.000 2.143 17 G HA2 -0.192 3.850 3.960 0.136 0.000 0.249 17 G HA3 -0.192 3.850 3.960 0.136 0.000 0.249 17 G C 0.087 174.977 174.900 -0.017 0.000 0.981 17 G CA 0.943 46.033 45.100 -0.016 0.000 0.665 17 G HN 1.144 nan 8.290 nan 0.000 0.528 18 Q N -0.513 119.274 119.800 -0.022 0.000 2.342 18 Q HA 0.659 5.081 4.340 0.136 0.000 0.267 18 Q C 0.120 176.109 176.000 -0.018 0.000 1.038 18 Q CA -0.692 55.099 55.803 -0.021 0.000 0.832 18 Q CB 2.238 30.959 28.738 -0.029 0.000 1.323 18 Q HN 0.356 nan 8.270 nan 0.000 0.448 19 L N 1.958 123.172 121.223 -0.014 0.000 2.312 19 L HA 0.486 4.908 4.340 0.136 0.000 0.281 19 L C 0.109 176.970 176.870 -0.014 0.000 1.070 19 L CA -0.093 54.740 54.840 -0.011 0.000 0.805 19 L CB 0.740 42.795 42.059 -0.007 0.000 1.174 19 L HN 0.390 nan 8.230 nan 0.000 0.434 20 K N 1.869 122.261 120.400 -0.014 0.000 2.522 20 K HA 0.453 4.855 4.320 0.136 0.000 0.275 20 K C -1.360 175.233 176.600 -0.012 0.000 1.006 20 K CA -0.927 55.350 56.287 -0.016 0.000 0.890 20 K CB 2.523 35.009 32.500 -0.023 0.000 1.475 20 K HN 0.411 nan 8.250 nan 0.000 0.441 21 E N 0.427 120.619 120.200 -0.012 0.000 2.191 21 E HA 0.617 5.049 4.350 0.136 0.000 0.278 21 E C -1.574 175.018 176.600 -0.013 0.000 0.972 21 E CA -0.633 55.761 56.400 -0.010 0.000 0.804 21 E CB 1.683 31.378 29.700 -0.008 0.000 1.110 21 E HN 0.586 nan 8.360 nan 0.000 0.394 22 A N 3.423 126.235 122.820 -0.013 0.000 2.515 22 A HA 0.504 4.906 4.320 0.136 0.000 0.298 22 A C -1.657 175.917 177.584 -0.016 0.000 1.059 22 A CA -0.729 51.298 52.037 -0.016 0.000 0.698 22 A CB 1.175 20.165 19.000 -0.017 0.000 1.289 22 A HN 0.560 nan 8.150 nan 0.000 0.404 23 L N 1.653 122.865 121.223 -0.019 0.000 2.326 23 L HA 0.578 5.000 4.340 0.136 0.000 0.278 23 L C -0.730 176.126 176.870 -0.023 0.000 1.092 23 L CA -0.198 54.629 54.840 -0.020 0.000 0.810 23 L CB 0.732 42.777 42.059 -0.022 0.000 1.153 23 L HN 0.593 nan 8.230 nan 0.000 0.439 24 L N 4.719 125.927 121.223 -0.025 0.000 2.281 24 L HA 0.364 4.786 4.340 0.136 0.000 0.285 24 L C -0.603 176.249 176.870 -0.031 0.000 1.074 24 L CA -0.202 54.621 54.840 -0.029 0.000 0.817 24 L CB 0.787 42.826 42.059 -0.032 0.000 1.168 24 L HN 0.581 nan 8.230 nan 0.000 0.434 25 D N 1.810 122.192 120.400 -0.029 0.000 2.469 25 D HA 0.107 4.828 4.640 0.136 0.000 0.251 25 D C 0.983 177.265 176.300 -0.030 0.000 1.173 25 D CA -0.359 53.622 54.000 -0.032 0.000 0.882 25 D CB 1.763 42.544 40.800 -0.030 0.000 1.129 25 D HN 0.603 nan 8.370 nan 0.000 0.549 26 T N -0.094 114.441 114.554 -0.032 0.000 3.085 26 T HA 0.074 4.506 4.350 0.136 0.000 0.263 26 T C 1.598 176.282 174.700 -0.027 0.000 1.127 26 T CA 0.651 62.735 62.100 -0.027 0.000 1.103 26 T CB 0.093 68.945 68.868 -0.026 0.000 0.921 26 T HN 0.299 nan 8.240 nan 0.000 0.510 27 G N 0.546 109.326 108.800 -0.033 0.000 2.985 27 G HA2 0.506 4.547 3.960 0.136 0.000 0.209 27 G HA3 0.506 4.547 3.960 0.136 0.000 0.209 27 G C 0.391 175.272 174.900 -0.032 0.000 1.165 27 G CA 0.009 45.089 45.100 -0.033 0.000 0.776 27 G HN 0.805 nan 8.290 nan 0.000 0.541 28 A N 0.386 123.189 122.820 -0.028 0.000 2.287 28 A HA 0.543 4.945 4.320 0.136 0.000 0.317 28 A C 0.628 178.201 177.584 -0.017 0.000 1.220 28 A CA -0.517 51.504 52.037 -0.027 0.000 0.835 28 A CB 0.973 19.957 19.000 -0.027 0.000 1.180 28 A HN 0.035 nan 8.150 nan 0.000 0.500 29 D N 0.968 121.359 120.400 -0.014 0.000 2.117 29 D HA -0.057 4.665 4.640 0.136 0.000 0.197 29 D C 0.114 176.414 176.300 0.000 0.000 0.987 29 D CA 1.612 55.609 54.000 -0.005 0.000 0.829 29 D CB 0.284 41.085 40.800 0.001 0.000 0.961 29 D HN 0.620 nan 8.370 nan 0.000 0.460 30 D N -0.733 119.667 120.400 0.000 0.000 2.450 30 D HA 0.248 4.970 4.640 0.136 0.000 0.238 30 D C -0.527 175.773 176.300 0.001 0.000 1.020 30 D CA -0.333 53.671 54.000 0.007 0.000 1.010 30 D CB 2.004 42.814 40.800 0.016 0.000 1.342 30 D HN -0.230 nan 8.370 nan 0.000 0.530 31 T N 0.692 115.250 114.554 0.007 0.000 2.743 31 T HA 0.387 4.819 4.350 0.136 0.000 0.293 31 T C -0.055 174.648 174.700 0.005 0.000 0.945 31 T CA -0.448 61.654 62.100 0.003 0.000 1.030 31 T CB 0.733 69.604 68.868 0.005 0.000 0.912 31 T HN 0.032 nan 8.240 nan 0.000 0.483 32 V N 5.748 125.659 119.914 -0.006 0.000 2.407 32 V HA 0.512 4.714 4.120 0.136 0.000 0.291 32 V C -0.217 175.866 176.094 -0.019 0.000 1.018 32 V CA -0.876 61.419 62.300 -0.008 0.000 0.842 32 V CB 1.153 32.967 31.823 -0.015 0.000 0.996 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 3.364 124.573 121.223 -0.024 0.000 2.303 33 L HA 0.655 5.077 4.340 0.136 0.000 0.266 33 L C 0.528 177.373 176.870 -0.041 0.000 1.011 33 L CA -0.900 53.918 54.840 -0.037 0.000 0.818 33 L CB 1.759 43.787 42.059 -0.051 0.000 1.326 33 L HN 0.674 nan 8.230 nan 0.000 0.435 34 E N 0.510 120.684 120.200 -0.043 0.000 2.392 34 E HA 0.094 4.526 4.350 0.136 0.000 0.256 34 E C -0.741 175.824 176.600 -0.058 0.000 1.145 34 E CA -0.765 55.608 56.400 -0.044 0.000 0.929 34 E CB 0.492 30.169 29.700 -0.038 0.000 0.998 34 E HN 0.336 nan 8.360 nan 0.000 0.442 35 E N 1.445 121.611 120.200 -0.057 0.000 2.868 35 E HA -0.075 4.357 4.350 0.136 0.000 0.246 35 E C 0.084 176.639 176.600 -0.074 0.000 0.962 35 E CA 0.933 57.291 56.400 -0.069 0.000 0.955 35 E CB -0.200 29.465 29.700 -0.058 0.000 0.903 35 E HN 0.438 nan 8.360 nan 0.000 0.524 36 M N -0.614 118.927 119.600 -0.098 0.000 2.603 36 M HA 0.373 4.934 4.480 0.136 0.000 0.275 36 M C -0.925 175.299 176.300 -0.127 0.000 1.226 36 M CA -0.959 54.280 55.300 -0.101 0.000 0.870 36 M CB 1.951 34.487 32.600 -0.107 0.000 1.716 36 M HN 0.057 nan 8.290 nan 0.000 0.482 37 S N 2.458 118.100 115.700 -0.096 0.000 2.430 37 S HA 0.727 5.279 4.470 0.136 0.000 0.289 37 S C -0.565 173.957 174.600 -0.130 0.000 1.143 37 S CA -0.748 57.408 58.200 -0.073 0.000 1.067 37 S CB 0.306 63.501 63.200 -0.010 0.000 0.964 37 S HN 0.621 nan 8.310 nan 0.000 0.485 38 L N 3.179 124.261 121.223 -0.236 0.000 2.330 38 L HA 0.587 5.009 4.340 0.136 0.000 0.271 38 L C -2.251 174.612 176.870 -0.012 0.000 1.013 38 L CA -2.596 52.057 54.840 -0.311 0.000 0.816 38 L CB 1.383 42.993 42.059 -0.748 0.000 1.287 38 L HN 0.408 nan 8.230 nan 0.000 0.435 39 P HA 0.376 nan 4.420 nan 0.000 0.272 39 P C 0.108 177.549 177.300 0.235 0.000 1.230 39 P CA 0.178 63.350 63.100 0.120 0.000 0.788 39 P CB 0.800 32.538 31.700 0.064 0.000 0.949 40 G N 0.220 109.152 108.800 0.220 0.000 2.615 40 G HA2 -0.127 3.915 3.960 0.136 0.000 0.218 40 G HA3 -0.127 3.915 3.960 0.136 0.000 0.218 40 G C -0.793 174.243 174.900 0.226 0.000 1.339 40 G CA -0.548 44.678 45.100 0.210 0.000 0.884 40 G HN 0.790 nan 8.290 nan 0.000 0.559 41 R N 0.579 121.145 120.500 0.110 0.000 2.410 41 R HA 0.654 5.075 4.340 0.136 0.000 0.288 41 R C 0.394 176.625 176.300 -0.114 0.000 1.051 41 R CA -0.134 55.943 56.100 -0.038 0.000 1.021 41 R CB 0.381 30.637 30.300 -0.073 0.000 1.032 41 R HN 0.979 nan 8.270 nan 0.000 0.481 42 W N 2.692 123.785 121.300 -0.345 0.000 2.975 42 W HA 0.608 5.341 4.660 0.122 0.000 0.342 42 W C -1.490 174.868 176.519 -0.268 0.000 1.168 42 W CA -1.047 55.971 57.345 -0.545 0.000 1.141 42 W CB 1.003 29.821 29.460 -1.069 0.000 1.445 42 W HN 0.250 nan 8.180 nan 0.000 0.560 43 K N 1.666 122.111 120.400 0.076 0.000 2.427 43 K HA 0.454 4.855 4.320 0.136 0.000 0.252 43 K C -2.771 173.999 176.600 0.283 0.000 0.931 43 K CA -2.469 53.828 56.287 0.017 0.000 0.793 43 K CB 1.850 34.343 32.500 -0.012 0.000 1.211 43 K HN 0.075 nan 8.250 nan 0.000 0.426 44 P HA 0.281 nan 4.420 nan 0.000 0.271 44 P C -0.729 176.662 177.300 0.153 0.000 1.216 44 P CA -0.218 63.059 63.100 0.295 0.000 0.776 44 P CB 0.585 32.417 31.700 0.220 0.000 0.881 45 K N 1.755 122.232 120.400 0.127 0.000 2.579 45 K HA 0.606 5.008 4.320 0.136 0.000 0.284 45 K C -1.378 175.280 176.600 0.097 0.000 0.990 45 K CA -0.541 55.804 56.287 0.096 0.000 0.880 45 K CB 1.296 33.849 32.500 0.088 0.000 1.488 45 K HN 0.278 nan 8.250 nan 0.000 0.425 46 M N 4.027 123.693 119.600 0.109 0.000 2.364 46 M HA 0.525 5.086 4.480 0.136 0.000 0.334 46 M C -0.394 176.020 176.300 0.190 0.000 1.107 46 M CA -0.728 54.665 55.300 0.155 0.000 0.988 46 M CB 0.827 33.540 32.600 0.189 0.000 1.673 46 M HN 0.693 nan 8.290 nan 0.000 0.441 47 I N -0.958 119.716 120.570 0.174 0.000 2.969 47 I HA 1.016 5.268 4.170 0.136 0.000 0.307 47 I C -0.425 175.592 176.117 -0.165 0.000 1.149 47 I CA -0.806 60.535 61.300 0.068 0.000 1.008 47 I CB 2.607 40.609 38.000 0.003 0.000 1.232 47 I HN 0.644 nan 8.210 nan 0.000 0.435 48 G N 1.466 109.982 108.800 -0.475 0.000 2.453 48 G HA2 0.780 4.822 3.960 0.136 0.000 0.323 48 G HA3 0.780 4.822 3.960 0.136 0.000 0.323 48 G C -0.759 173.859 174.900 -0.469 0.000 1.198 48 G CA -0.592 43.912 45.100 -0.993 0.000 0.959 48 G HN 1.126 nan 8.290 nan 0.000 0.482 49 G N -0.619 107.930 108.800 -0.419 0.000 2.921 49 G HA2 0.474 4.515 3.960 0.136 0.000 0.291 49 G HA3 0.474 4.515 3.960 0.136 0.000 0.291 49 G C 0.617 175.410 174.900 -0.179 0.000 1.370 49 G CA -0.288 44.678 45.100 -0.223 0.000 0.847 49 G HN 0.744 nan 8.290 nan 0.000 0.532 50 I N -0.636 119.869 120.570 -0.109 0.000 2.676 50 I HA 0.184 4.436 4.170 0.136 0.000 0.259 50 I C 2.228 178.308 176.117 -0.061 0.000 1.194 50 I CA 1.431 62.686 61.300 -0.076 0.000 1.473 50 I CB -0.588 37.383 38.000 -0.049 0.000 1.096 50 I HN 0.444 nan 8.210 nan 0.000 0.443 51 G N -0.283 108.476 108.800 -0.069 0.000 2.744 51 G HA2 0.525 4.567 3.960 0.136 0.000 0.211 51 G HA3 0.525 4.567 3.960 0.136 0.000 0.211 51 G C 0.776 175.655 174.900 -0.034 0.000 1.146 51 G CA 0.484 45.560 45.100 -0.040 0.000 0.787 51 G HN 0.849 nan 8.290 nan 0.000 0.534 52 G N -1.018 107.725 108.800 -0.095 0.000 2.260 52 G HA2 0.205 4.247 3.960 0.136 0.000 0.250 52 G HA3 0.205 4.247 3.960 0.136 0.000 0.250 52 G C -1.388 173.349 174.900 -0.271 0.000 1.340 52 G CA -1.060 44.010 45.100 -0.050 0.000 1.056 52 G HN 0.149 nan 8.290 nan 0.000 0.471 53 F N 1.119 121.070 119.950 0.002 0.000 2.443 53 F HA 0.792 5.327 4.527 0.014 0.000 0.335 53 F C 0.983 176.785 175.800 0.004 0.000 1.104 53 F CA -0.355 57.647 58.000 0.004 0.000 1.013 53 F CB 1.746 40.749 39.000 0.006 0.000 1.136 53 F HN 0.647 nan 8.300 nan 0.000 0.470 54 I N -0.434 120.208 120.570 0.120 0.000 3.145 54 I HA 0.642 4.893 4.170 0.136 0.000 0.313 54 I C -1.232 174.940 176.117 0.091 0.000 1.122 54 I CA -1.170 60.176 61.300 0.077 0.000 0.987 54 I CB 2.077 40.087 38.000 0.016 0.000 1.236 54 I HN 0.194 nan 8.210 nan 0.000 0.453 55 K N 2.648 123.087 120.400 0.065 0.000 2.159 55 K HA 0.702 5.103 4.320 0.136 0.000 0.266 55 K C -0.952 175.669 176.600 0.034 0.000 0.975 55 K CA -0.415 55.909 56.287 0.063 0.000 0.865 55 K CB 1.778 34.313 32.500 0.057 0.000 1.087 55 K HN 0.696 nan 8.250 nan 0.000 0.446 56 V N 0.434 120.372 119.914 0.041 0.000 3.160 56 V HA 0.651 4.852 4.120 0.136 0.000 0.310 56 V C -0.566 175.538 176.094 0.017 0.000 1.181 56 V CA -1.282 61.024 62.300 0.009 0.000 1.047 56 V CB 1.889 33.725 31.823 0.023 0.000 1.068 56 V HN 0.663 nan 8.190 nan 0.000 0.441 57 R N 1.282 121.749 120.500 -0.054 0.000 2.368 57 R HA 0.544 4.965 4.340 0.136 0.000 0.302 57 R C -0.733 175.608 176.300 0.069 0.000 1.002 57 R CA -0.481 55.568 56.100 -0.085 0.000 0.929 57 R CB 1.760 31.699 30.300 -0.603 0.000 1.073 57 R HN 0.895 nan 8.270 nan 0.000 0.464 58 Q N 3.059 122.925 119.800 0.111 0.000 2.325 58 Q HA 0.256 4.678 4.340 0.136 0.000 0.262 58 Q C -1.587 174.436 176.000 0.039 0.000 0.968 58 Q CA -0.605 55.266 55.803 0.113 0.000 0.877 58 Q CB 0.920 29.717 28.738 0.097 0.000 1.253 58 Q HN 0.507 nan 8.270 nan 0.000 0.448 59 Y N 2.196 122.565 120.300 0.114 0.000 2.335 59 Y HA 0.343 4.975 4.550 0.135 0.000 0.338 59 Y C -0.362 175.580 175.900 0.071 0.000 0.977 59 Y CA -0.966 57.200 58.100 0.111 0.000 1.114 59 Y CB 1.504 40.016 38.460 0.087 0.000 1.182 59 Y HN 0.590 nan 8.280 nan 0.000 0.463 60 D N 2.362 122.880 120.400 0.197 0.000 2.277 60 D HA 0.184 4.905 4.640 0.136 0.000 0.250 60 D C -0.165 176.206 176.300 0.118 0.000 1.032 60 D CA -0.218 53.856 54.000 0.125 0.000 0.947 60 D CB 0.924 41.771 40.800 0.077 0.000 1.159 60 D HN 0.457 nan 8.370 nan 0.000 0.460 61 Q N 0.152 120.001 119.800 0.082 0.000 2.451 61 Q HA -0.167 4.254 4.340 0.136 0.000 0.305 61 Q C -0.620 175.418 176.000 0.065 0.000 1.345 61 Q CA 0.643 56.484 55.803 0.064 0.000 0.854 61 Q CB -1.002 27.771 28.738 0.058 0.000 1.162 61 Q HN 0.412 nan 8.270 nan 0.000 0.440 62 I N 1.028 121.635 120.570 0.063 0.000 2.353 62 I HA 0.250 4.501 4.170 0.136 0.000 0.293 62 I C 0.662 176.793 176.117 0.023 0.000 0.992 62 I CA -1.011 60.312 61.300 0.040 0.000 1.268 62 I CB 1.137 39.151 38.000 0.024 0.000 1.387 62 I HN 0.186 nan 8.210 nan 0.000 0.478 63 L N 8.146 129.378 121.223 0.014 0.000 2.305 63 L HA 0.542 4.964 4.340 0.136 0.000 0.281 63 L C -0.569 176.302 176.870 0.003 0.000 1.085 63 L CA 0.294 55.141 54.840 0.012 0.000 0.813 63 L CB 0.761 42.827 42.059 0.011 0.000 1.157 63 L HN 0.567 nan 8.230 nan 0.000 0.436 64 I N 3.724 124.299 120.570 0.008 0.000 2.686 64 I HA 0.442 4.693 4.170 0.136 0.000 0.295 64 I C -1.117 175.010 176.117 0.017 0.000 1.114 64 I CA -0.413 60.890 61.300 0.005 0.000 1.038 64 I CB 1.841 39.842 38.000 0.001 0.000 1.238 64 I HN 0.671 nan 8.210 nan 0.000 0.420 65 E N 7.361 127.571 120.200 0.016 0.000 2.145 65 E HA 0.522 4.954 4.350 0.136 0.000 0.270 65 E C -1.015 175.610 176.600 0.041 0.000 0.906 65 E CA -0.531 55.889 56.400 0.033 0.000 0.761 65 E CB 2.441 32.156 29.700 0.025 0.000 1.116 65 E HN 0.470 nan 8.360 nan 0.000 0.408 69 H N 1.447 120.517 119.070 0.000 0.000 2.527 69 H HA 0.536 5.174 4.556 0.136 0.000 0.321 69 H C 0.171 175.500 175.328 0.001 0.000 1.087 69 H CA -0.050 55.998 56.048 0.001 0.000 1.337 69 H CB 1.127 30.890 29.762 0.002 0.000 1.440 69 H HN 0.004 nan 8.280 nan 0.000 0.490 70 K N 1.778 122.230 120.400 0.086 0.000 2.249 70 K HA 0.647 5.049 4.320 0.136 0.000 0.280 70 K C -0.504 176.131 176.600 0.057 0.000 1.033 70 K CA -0.496 55.822 56.287 0.052 0.000 0.946 70 K CB 1.057 33.571 32.500 0.023 0.000 1.005 70 K HN 0.691 nan 8.250 nan 0.000 0.469 71 A N 3.676 126.521 122.820 0.042 0.000 2.486 71 A HA 0.641 5.043 4.320 0.136 0.000 0.300 71 A C -0.978 176.622 177.584 0.026 0.000 1.048 71 A CA -0.801 51.256 52.037 0.034 0.000 0.696 71 A CB 0.896 19.915 19.000 0.031 0.000 1.278 71 A HN 0.676 nan 8.150 nan 0.000 0.405 72 I N 2.084 122.670 120.570 0.026 0.000 2.468 72 I HA 0.680 4.931 4.170 0.136 0.000 0.284 72 I C 0.445 176.580 176.117 0.030 0.000 1.038 72 I CA -0.287 61.029 61.300 0.027 0.000 1.083 72 I CB 1.794 39.809 38.000 0.025 0.000 1.223 72 I HN 0.932 nan 8.210 nan 0.000 0.443 73 G N 3.423 112.244 108.800 0.035 0.000 2.427 73 G HA2 0.323 4.364 3.960 0.136 0.000 0.306 73 G HA3 0.323 4.364 3.960 0.136 0.000 0.306 73 G C -1.253 173.679 174.900 0.052 0.000 1.280 73 G CA -0.453 44.670 45.100 0.039 0.000 0.837 73 G HN 0.290 nan 8.290 nan 0.000 0.482 74 T N 0.290 114.876 114.554 0.054 0.000 2.851 74 T HA 0.513 4.945 4.350 0.136 0.000 0.298 74 T C -0.261 174.482 174.700 0.071 0.000 0.977 74 T CA 0.089 62.233 62.100 0.074 0.000 1.126 74 T CB 1.222 70.129 68.868 0.065 0.000 0.916 74 T HN 0.528 nan 8.240 nan 0.000 0.529 75 V N 5.180 125.156 119.914 0.104 0.000 2.531 75 V HA 0.422 4.624 4.120 0.136 0.000 0.301 75 V C -0.265 175.913 176.094 0.140 0.000 1.034 75 V CA -0.906 61.443 62.300 0.082 0.000 0.865 75 V CB 1.727 33.568 31.823 0.030 0.000 0.995 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 5.073 126.352 121.223 0.093 0.000 2.289 76 L HA 0.647 5.069 4.340 0.136 0.000 0.285 76 L C -0.536 176.370 176.870 0.060 0.000 1.049 76 L CA -0.726 54.171 54.840 0.095 0.000 0.804 76 L CB 1.611 43.703 42.059 0.056 0.000 1.195 76 L HN 0.310 nan 8.230 nan 0.000 0.428 77 V N 2.406 122.361 119.914 0.067 0.000 2.417 77 V HA 0.908 5.110 4.120 0.136 0.000 0.291 77 V C 0.423 176.497 176.094 -0.034 0.000 1.024 77 V CA -0.118 62.180 62.300 -0.002 0.000 0.861 77 V CB 1.321 33.136 31.823 -0.012 0.000 0.985 77 V HN 1.024 nan 8.190 nan 0.000 0.436 78 G N 5.482 114.258 108.800 -0.041 0.000 2.427 78 G HA2 0.459 4.500 3.960 0.136 0.000 0.306 78 G HA3 0.459 4.500 3.960 0.136 0.000 0.306 78 G C -3.154 171.725 174.900 -0.035 0.000 1.280 78 G CA -0.568 44.508 45.100 -0.041 0.000 0.837 78 G HN 0.385 nan 8.290 nan 0.000 0.482 79 P HA 0.224 nan 4.420 nan 0.000 0.226 79 P C 0.077 177.362 177.300 -0.024 0.000 1.783 79 P CA 0.217 63.302 63.100 -0.024 0.000 0.980 79 P CB 0.064 31.753 31.700 -0.018 0.000 1.967 80 T N 2.181 116.719 114.554 -0.027 0.000 2.889 80 T HA 0.289 4.721 4.350 0.136 0.000 0.291 80 T C -1.009 173.675 174.700 -0.027 0.000 0.995 80 T CA -1.990 60.092 62.100 -0.029 0.000 1.092 80 T CB 0.583 69.433 68.868 -0.029 0.000 0.954 80 T HN 0.058 nan 8.240 nan 0.000 0.506 81 P HA 0.009 nan 4.420 nan 0.000 0.219 81 P C 0.003 177.290 177.300 -0.022 0.000 1.146 81 P CA 0.850 63.936 63.100 -0.023 0.000 0.808 81 P CB -0.128 31.558 31.700 -0.023 0.000 0.779 82 V N -4.069 115.831 119.914 -0.024 0.000 3.147 82 V HA 0.424 4.626 4.120 0.136 0.000 0.306 82 V C -0.632 175.447 176.094 -0.025 0.000 1.209 82 V CA -1.526 60.760 62.300 -0.023 0.000 1.023 82 V CB 1.422 33.232 31.823 -0.021 0.000 1.059 82 V HN -0.241 nan 8.190 nan 0.000 0.435 83 N N 3.279 121.964 118.700 -0.024 0.000 2.468 83 N HA 0.432 5.254 4.740 0.136 0.000 0.265 83 N C -0.379 175.117 175.510 -0.023 0.000 1.199 83 N CA 0.131 53.166 53.050 -0.025 0.000 0.928 83 N CB 0.782 39.254 38.487 -0.025 0.000 1.059 83 N HN 0.939 nan 8.380 nan 0.000 0.467 84 I N -0.561 119.995 120.570 -0.023 0.000 2.545 84 I HA 0.480 4.732 4.170 0.136 0.000 0.292 84 I C -0.967 175.138 176.117 -0.019 0.000 1.040 84 I CA -0.897 60.389 61.300 -0.023 0.000 1.068 84 I CB 1.873 39.857 38.000 -0.026 0.000 1.251 84 I HN 0.067 nan 8.210 nan 0.000 0.424 85 I N 5.608 126.167 120.570 -0.019 0.000 2.307 85 I HA 0.449 4.701 4.170 0.136 0.000 0.289 85 I C 0.929 177.036 176.117 -0.016 0.000 1.021 85 I CA 0.100 61.390 61.300 -0.016 0.000 1.224 85 I CB 0.650 38.639 38.000 -0.018 0.000 1.376 85 I HN 0.877 nan 8.210 nan 0.000 0.470 86 G N 5.773 114.566 108.800 -0.012 0.000 2.568 86 G HA2 0.366 4.407 3.960 0.136 0.000 0.293 86 G HA3 0.366 4.407 3.960 0.136 0.000 0.293 86 G C 0.931 175.825 174.900 -0.009 0.000 1.347 86 G CA -0.525 44.568 45.100 -0.012 0.000 1.039 86 G HN 0.577 nan 8.290 nan 0.000 0.523 87 R N 0.242 120.737 120.500 -0.008 0.000 2.139 87 R HA -0.162 4.260 4.340 0.136 0.000 0.243 87 R C 2.339 178.640 176.300 0.000 0.000 1.145 87 R CA 1.574 57.672 56.100 -0.005 0.000 0.976 87 R CB -0.274 30.024 30.300 -0.003 0.000 0.866 87 R HN 0.694 nan 8.270 nan 0.000 0.449 88 N N 0.922 119.625 118.700 0.005 0.000 2.205 88 N HA -0.180 4.642 4.740 0.136 0.000 0.186 88 N C 1.368 176.884 175.510 0.010 0.000 1.015 88 N CA 1.454 54.510 53.050 0.010 0.000 0.862 88 N CB -0.094 38.402 38.487 0.015 0.000 0.986 88 N HN 0.169 nan 8.380 nan 0.000 0.429 89 L N 0.303 121.529 121.223 0.006 0.000 2.425 89 L HA 0.312 4.734 4.340 0.136 0.000 0.215 89 L C 2.461 179.329 176.870 -0.003 0.000 1.065 89 L CA 0.295 55.138 54.840 0.005 0.000 0.842 89 L CB -0.742 41.320 42.059 0.005 0.000 1.033 89 L HN 0.036 nan 8.230 nan 0.000 0.474 90 L N -0.456 120.762 121.223 -0.009 0.000 2.079 90 L HA -0.225 4.196 4.340 0.136 0.000 0.210 90 L C 2.519 179.380 176.870 -0.015 0.000 1.081 90 L CA 1.917 56.745 54.840 -0.019 0.000 0.752 90 L CB -1.101 40.945 42.059 -0.021 0.000 0.896 90 L HN 0.430 nan 8.230 nan 0.000 0.433 91 T N -3.560 110.991 114.554 -0.005 0.000 2.821 91 T HA -0.193 4.238 4.350 0.136 0.000 0.267 91 T C 1.790 176.493 174.700 0.005 0.000 1.046 91 T CA 0.865 62.965 62.100 0.000 0.000 1.139 91 T CB -0.258 68.612 68.868 0.004 0.000 0.871 91 T HN 0.357 nan 8.240 nan 0.000 0.454 92 Q N 0.967 120.772 119.800 0.009 0.000 2.124 92 Q HA 0.022 4.444 4.340 0.136 0.000 0.202 92 Q C 2.386 178.401 176.000 0.026 0.000 0.977 92 Q CA 1.600 57.414 55.803 0.019 0.000 0.850 92 Q CB -0.433 28.319 28.738 0.023 0.000 0.901 92 Q HN 0.852 nan 8.270 nan 0.000 0.429 93 I N -3.324 117.254 120.570 0.013 0.000 3.735 93 I HA 0.304 4.556 4.170 0.136 0.000 0.310 93 I C 0.723 176.829 176.117 -0.018 0.000 1.270 93 I CA 0.496 61.800 61.300 0.007 0.000 1.207 93 I CB -0.289 37.678 38.000 -0.055 0.000 1.013 93 I HN 0.147 nan 8.210 nan 0.000 0.452 94 G N 1.927 110.723 108.800 -0.007 0.000 2.295 94 G HA2 -0.328 3.714 3.960 0.136 0.000 0.287 94 G HA3 -0.328 3.714 3.960 0.136 0.000 0.287 94 G C 0.219 175.105 174.900 -0.024 0.000 1.055 94 G CA 0.233 45.330 45.100 -0.006 0.000 0.922 94 G HN 0.652 nan 8.290 nan 0.000 0.503 95 C N 1.672 120.950 119.300 -0.036 0.000 2.585 95 C HA 0.802 5.343 4.460 0.136 0.000 0.406 95 C C 1.207 176.185 174.990 -0.020 0.000 1.312 95 C CA 0.673 59.667 59.018 -0.040 0.000 1.924 95 C CB -0.370 27.338 27.740 -0.053 0.000 2.578 95 C HN 1.137 nan 8.230 nan 0.000 0.580 96 T N 4.786 119.332 114.554 -0.014 0.000 2.901 96 T HA 0.610 5.042 4.350 0.136 0.000 0.293 96 T C -0.776 173.930 174.700 0.010 0.000 1.084 96 T CA -0.826 61.274 62.100 -0.000 0.000 1.008 96 T CB 1.019 69.888 68.868 0.001 0.000 1.170 96 T HN 0.648 nan 8.240 nan 0.000 0.509 97 L N 1.855 123.097 121.223 0.031 0.000 2.343 97 L HA 0.607 5.029 4.340 0.136 0.000 0.275 97 L C 0.032 176.960 176.870 0.097 0.000 1.056 97 L CA -0.901 53.977 54.840 0.063 0.000 0.804 97 L CB 1.111 43.219 42.059 0.082 0.000 1.203 97 L HN 0.730 nan 8.230 nan 0.000 0.440 98 N N 2.651 121.431 118.700 0.135 0.000 2.396 98 N HA 0.655 5.477 4.740 0.136 0.000 0.275 98 N C -1.323 174.326 175.510 0.232 0.000 1.218 98 N CA -0.366 52.742 53.050 0.097 0.000 0.812 98 N CB 3.032 41.530 38.487 0.019 0.000 1.592 98 N HN 0.436 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.609 4.527 0.136 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 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