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 3cyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIVGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 Q N 1.220 121.022 119.800 0.003 0.000 2.347 2 Q HA 0.609 4.955 4.340 0.010 0.000 0.262 2 Q C -0.996 175.005 176.000 0.001 0.000 0.980 2 Q CA -0.534 55.268 55.803 -0.000 0.000 0.867 2 Q CB 0.710 29.453 28.738 0.008 0.000 1.242 2 Q HN 0.382 nan 8.270 nan 0.000 0.453 3 I N 4.339 124.901 120.570 -0.013 0.000 2.330 3 I HA 0.229 4.406 4.170 0.010 0.000 0.289 3 I C 0.601 176.693 176.117 -0.043 0.000 1.001 3 I CA -0.655 60.636 61.300 -0.016 0.000 1.193 3 I CB 1.491 39.478 38.000 -0.022 0.000 1.345 3 I HN 0.659 nan 8.210 nan 0.000 0.461 4 T N 3.679 118.211 114.554 -0.035 0.000 2.788 4 T HA 0.419 4.775 4.350 0.010 0.000 0.287 4 T C 0.481 175.079 174.700 -0.170 0.000 1.007 4 T CA -0.531 61.489 62.100 -0.134 0.000 1.005 4 T CB 1.259 70.070 68.868 -0.095 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N 0.016 121.020 121.223 -0.365 0.000 2.965 5 L HA 0.327 4.673 4.340 0.010 0.000 0.254 5 L C 1.146 177.876 176.870 -0.233 0.000 1.220 5 L CA -0.561 54.118 54.840 -0.269 0.000 1.023 5 L CB -0.214 41.683 42.059 -0.270 0.000 1.355 5 L HN 0.785 nan 8.230 nan 0.000 0.545 6 W N 1.706 123.001 121.300 -0.009 0.000 2.392 6 W HA -0.092 4.574 4.660 0.011 0.000 0.279 6 W C 1.325 177.838 176.519 -0.010 0.000 1.225 6 W CA 0.231 57.570 57.345 -0.010 0.000 1.233 6 W CB 0.158 29.614 29.460 -0.006 0.000 1.122 6 W HN 0.117 nan 8.180 nan 0.000 0.561 7 K N -0.021 120.492 120.400 0.187 0.000 2.395 7 K HA 0.534 4.860 4.320 0.010 0.000 0.245 7 K C -0.285 176.342 176.600 0.045 0.000 1.017 7 K CA -1.038 55.311 56.287 0.104 0.000 0.852 7 K CB 0.978 33.535 32.500 0.096 0.000 1.311 7 K HN -0.257 nan 8.250 nan 0.000 0.452 8 R N 1.382 121.900 120.500 0.029 0.000 2.538 8 R HA 0.051 4.397 4.340 0.010 0.000 0.282 8 R C -1.910 174.393 176.300 0.005 0.000 1.009 8 R CA -1.106 54.999 56.100 0.008 0.000 1.063 8 R CB -0.103 30.201 30.300 0.007 0.000 0.945 8 R HN 0.472 nan 8.270 nan 0.000 0.414 9 P HA 0.066 nan 4.420 nan 0.000 0.244 9 P C -0.705 176.592 177.300 -0.006 0.000 1.769 9 P CA 0.178 63.272 63.100 -0.009 0.000 1.102 9 P CB 0.152 31.838 31.700 -0.024 0.000 1.937 10 L N 3.303 124.527 121.223 0.001 0.000 2.312 10 L HA 0.476 4.822 4.340 0.010 0.000 0.281 10 L C 0.862 177.734 176.870 0.004 0.000 1.070 10 L CA -0.776 54.065 54.840 0.002 0.000 0.805 10 L CB 1.522 43.584 42.059 0.005 0.000 1.174 10 L HN 0.128 nan 8.230 nan 0.000 0.434 11 V N -0.734 119.182 119.914 0.003 0.000 3.102 11 V HA 0.610 4.736 4.120 0.010 0.000 0.312 11 V C -0.123 175.976 176.094 0.008 0.000 1.135 11 V CA -0.666 61.638 62.300 0.007 0.000 1.022 11 V CB 1.870 33.697 31.823 0.005 0.000 1.056 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 4.044 118.606 114.554 0.013 0.000 2.856 12 T HA 0.699 5.055 4.350 0.010 0.000 0.292 12 T C -0.040 174.669 174.700 0.014 0.000 0.980 12 T CA 0.074 62.181 62.100 0.011 0.000 1.091 12 T CB 0.623 69.498 68.868 0.012 0.000 0.936 12 T HN 0.951 nan 8.240 nan 0.000 0.503 13 I N -0.248 120.327 120.570 0.008 0.000 2.846 13 I HA 0.793 4.969 4.170 0.010 0.000 0.307 13 I C -0.710 175.408 176.117 0.003 0.000 1.053 13 I CA -1.302 60.003 61.300 0.008 0.000 1.050 13 I CB 2.219 40.221 38.000 0.004 0.000 1.239 13 I HN 0.374 nan 8.210 nan 0.000 0.439 14 K N 5.370 125.772 120.400 0.003 0.000 2.376 14 K HA 0.718 5.044 4.320 0.010 0.000 0.257 14 K C -1.783 174.811 176.600 -0.009 0.000 0.939 14 K CA -0.679 55.606 56.287 -0.004 0.000 0.809 14 K CB 2.012 34.511 32.500 -0.002 0.000 1.121 14 K HN 0.837 nan 8.250 nan 0.000 0.425 15 I N 2.788 123.347 120.570 -0.019 0.000 2.644 15 I HA 0.362 4.539 4.170 0.010 0.000 0.291 15 I C 0.219 176.311 176.117 -0.042 0.000 1.180 15 I CA -0.085 61.197 61.300 -0.030 0.000 1.040 15 I CB 1.794 39.772 38.000 -0.038 0.000 1.255 15 I HN 0.873 nan 8.210 nan 0.000 0.422 16 G N 4.846 113.618 108.800 -0.047 0.000 2.390 16 G HA2 -0.136 3.830 3.960 0.010 0.000 0.299 16 G HA3 -0.136 3.830 3.960 0.010 0.000 0.299 16 G C 1.048 175.925 174.900 -0.039 0.000 1.002 16 G CA 0.642 45.709 45.100 -0.054 0.000 0.979 16 G HN 2.133 nan 8.290 nan 0.000 0.513 17 G N -2.078 106.706 108.800 -0.027 0.000 2.168 17 G HA2 -0.273 3.693 3.960 0.010 0.000 0.263 17 G HA3 -0.273 3.693 3.960 0.010 0.000 0.263 17 G C 0.262 175.151 174.900 -0.019 0.000 0.977 17 G CA 1.208 46.296 45.100 -0.020 0.000 0.659 17 G HN 1.158 nan 8.290 nan 0.000 0.533 18 Q N -0.713 119.073 119.800 -0.024 0.000 2.274 18 Q HA 0.719 5.066 4.340 0.010 0.000 0.260 18 Q C 0.107 176.097 176.000 -0.017 0.000 0.974 18 Q CA -0.791 54.999 55.803 -0.021 0.000 0.876 18 Q CB 1.949 30.670 28.738 -0.028 0.000 1.297 18 Q HN 0.307 nan 8.270 nan 0.000 0.446 19 L N 2.293 123.509 121.223 -0.013 0.000 2.312 19 L HA 0.479 4.825 4.340 0.010 0.000 0.281 19 L C -0.169 176.695 176.870 -0.010 0.000 1.070 19 L CA -0.198 54.637 54.840 -0.009 0.000 0.805 19 L CB 0.751 42.807 42.059 -0.005 0.000 1.174 19 L HN 0.442 nan 8.230 nan 0.000 0.434 20 K N 2.313 122.708 120.400 -0.009 0.000 2.482 20 K HA 0.377 4.703 4.320 0.010 0.000 0.257 20 K C -1.159 175.438 176.600 -0.005 0.000 0.969 20 K CA -0.876 55.406 56.287 -0.009 0.000 0.842 20 K CB 2.860 35.352 32.500 -0.014 0.000 1.359 20 K HN 0.466 nan 8.250 nan 0.000 0.441 21 E N 1.104 121.302 120.200 -0.005 0.000 2.249 21 E HA 0.530 4.886 4.350 0.010 0.000 0.280 21 E C -1.515 175.082 176.600 -0.004 0.000 1.016 21 E CA -0.507 55.892 56.400 -0.002 0.000 0.830 21 E CB 1.360 31.059 29.700 -0.001 0.000 1.081 21 E HN 0.636 nan 8.360 nan 0.000 0.395 22 A N 3.936 126.754 122.820 -0.003 0.000 2.556 22 A HA 0.476 4.802 4.320 0.010 0.000 0.294 22 A C -1.678 175.902 177.584 -0.006 0.000 1.091 22 A CA -0.788 51.246 52.037 -0.005 0.000 0.704 22 A CB 1.343 20.340 19.000 -0.005 0.000 1.300 22 A HN 0.577 nan 8.150 nan 0.000 0.406 23 L N 1.453 122.672 121.223 -0.008 0.000 2.276 23 L HA 0.517 4.863 4.340 0.010 0.000 0.286 23 L C -0.665 176.197 176.870 -0.013 0.000 1.061 23 L CA -0.171 54.663 54.840 -0.010 0.000 0.807 23 L CB 0.569 42.621 42.059 -0.012 0.000 1.177 23 L HN 0.573 nan 8.230 nan 0.000 0.429 24 L N 5.195 126.408 121.223 -0.016 0.000 2.385 24 L HA 0.265 4.611 4.340 0.010 0.000 0.281 24 L C -0.455 176.402 176.870 -0.023 0.000 1.106 24 L CA 0.019 54.846 54.840 -0.021 0.000 0.856 24 L CB 0.201 42.245 42.059 -0.026 0.000 1.186 24 L HN 0.587 nan 8.230 nan 0.000 0.453 25 D N 1.826 122.214 120.400 -0.020 0.000 2.440 25 D HA 0.103 4.749 4.640 0.010 0.000 0.252 25 D C 1.168 177.457 176.300 -0.019 0.000 1.180 25 D CA -0.393 53.594 54.000 -0.021 0.000 0.894 25 D CB 1.473 42.261 40.800 -0.019 0.000 1.111 25 D HN 0.557 nan 8.370 nan 0.000 0.544 26 T N -0.221 114.320 114.554 -0.022 0.000 3.007 26 T HA 0.001 4.357 4.350 0.010 0.000 0.270 26 T C 1.714 176.404 174.700 -0.017 0.000 1.107 26 T CA 0.769 62.858 62.100 -0.017 0.000 1.118 26 T CB 0.025 68.884 68.868 -0.016 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.653 109.440 108.800 -0.022 0.000 2.920 27 G HA2 0.474 4.440 3.960 0.010 0.000 0.208 27 G HA3 0.474 4.440 3.960 0.010 0.000 0.208 27 G C 0.458 175.345 174.900 -0.021 0.000 1.159 27 G CA 0.040 45.126 45.100 -0.024 0.000 0.784 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.493 123.303 122.820 -0.017 0.000 2.271 28 A HA 0.525 4.851 4.320 0.010 0.000 0.317 28 A C 0.719 178.300 177.584 -0.006 0.000 1.245 28 A CA -0.488 51.541 52.037 -0.013 0.000 0.857 28 A CB 0.838 19.832 19.000 -0.011 0.000 1.175 28 A HN 0.043 nan 8.150 nan 0.000 0.512 29 D N 1.484 121.883 120.400 -0.002 0.000 2.117 29 D HA -0.067 4.580 4.640 0.010 0.000 0.197 29 D C -0.090 176.216 176.300 0.010 0.000 0.987 29 D CA 1.956 55.959 54.000 0.005 0.000 0.829 29 D CB 0.084 40.889 40.800 0.009 0.000 0.961 29 D HN 0.821 nan 8.370 nan 0.000 0.460 30 D N -1.736 118.671 120.400 0.013 0.000 2.547 30 D HA 0.301 4.947 4.640 0.010 0.000 0.231 30 D C -0.852 175.458 176.300 0.017 0.000 1.099 30 D CA -0.690 53.321 54.000 0.020 0.000 0.901 30 D CB 1.134 41.952 40.800 0.030 0.000 1.478 30 D HN -0.349 nan 8.370 nan 0.000 0.471 31 T N 0.577 115.143 114.554 0.020 0.000 2.870 31 T HA 0.388 4.744 4.350 0.010 0.000 0.300 31 T C -0.611 174.102 174.700 0.022 0.000 0.989 31 T CA -0.273 61.837 62.100 0.017 0.000 1.139 31 T CB 0.677 69.556 68.868 0.018 0.000 0.920 31 T HN 0.233 nan 8.240 nan 0.000 0.537 32 V N 5.904 125.825 119.914 0.013 0.000 2.623 32 V HA 0.572 4.698 4.120 0.010 0.000 0.304 32 V C -1.405 174.690 176.094 0.002 0.000 1.054 32 V CA -0.874 61.434 62.300 0.013 0.000 0.882 32 V CB 1.282 33.113 31.823 0.013 0.000 1.002 32 V HN 0.694 nan 8.190 nan 0.000 0.424 33 I N 5.523 126.092 120.570 -0.001 0.000 2.569 33 I HA 0.471 4.647 4.170 0.010 0.000 0.296 33 I C 0.485 176.590 176.117 -0.020 0.000 1.028 33 I CA -0.572 60.719 61.300 -0.015 0.000 1.082 33 I CB 2.026 40.010 38.000 -0.028 0.000 1.264 33 I HN 0.846 nan 8.210 nan 0.000 0.429 34 E N 4.665 124.851 120.200 -0.022 0.000 2.425 34 E HA 0.039 4.395 4.350 0.010 0.000 0.258 34 E C -0.569 176.010 176.600 -0.036 0.000 1.151 34 E CA -0.522 55.864 56.400 -0.025 0.000 0.958 34 E CB 0.604 30.291 29.700 -0.021 0.000 0.968 34 E HN 0.329 nan 8.360 nan 0.000 0.451 35 E N 1.413 121.591 120.200 -0.036 0.000 2.558 35 E HA -0.015 4.341 4.350 0.010 0.000 0.255 35 E C 0.166 176.733 176.600 -0.055 0.000 0.968 35 E CA 0.849 57.221 56.400 -0.048 0.000 0.939 35 E CB 0.110 29.784 29.700 -0.043 0.000 0.921 35 E HN 0.506 nan 8.360 nan 0.000 0.477 36 M N -0.987 118.568 119.600 -0.075 0.000 2.833 36 M HA 0.377 4.863 4.480 0.010 0.000 0.270 36 M C -0.930 175.301 176.300 -0.116 0.000 1.209 36 M CA -0.981 54.267 55.300 -0.086 0.000 0.826 36 M CB 1.795 34.339 32.600 -0.092 0.000 1.657 36 M HN 0.164 nan 8.290 nan 0.000 0.492 37 S N 1.292 116.928 115.700 -0.106 0.000 2.554 37 S HA 0.854 5.330 4.470 0.010 0.000 0.278 37 S C -0.674 173.802 174.600 -0.207 0.000 1.242 37 S CA -0.734 57.396 58.200 -0.117 0.000 1.051 37 S CB 1.124 64.295 63.200 -0.048 0.000 0.986 37 S HN 0.667 nan 8.310 nan 0.000 0.502 38 L N 1.998 123.016 121.223 -0.342 0.000 2.371 38 L HA 0.606 4.952 4.340 0.010 0.000 0.262 38 L C -2.377 174.410 176.870 -0.138 0.000 1.006 38 L CA -2.475 52.121 54.840 -0.407 0.000 0.818 38 L CB 2.409 43.901 42.059 -0.945 0.000 1.354 38 L HN 0.510 nan 8.230 nan 0.000 0.415 39 P HA 0.421 nan 4.420 nan 0.000 0.274 39 P C -0.014 177.420 177.300 0.224 0.000 1.231 39 P CA 0.220 63.378 63.100 0.096 0.000 0.790 39 P CB 1.157 32.889 31.700 0.053 0.000 0.951 40 G N 0.906 109.841 108.800 0.225 0.000 2.660 40 G HA2 -0.102 3.864 3.960 0.010 0.000 0.247 40 G HA3 -0.102 3.864 3.960 0.010 0.000 0.247 40 G C -0.854 174.202 174.900 0.260 0.000 1.328 40 G CA -0.930 44.297 45.100 0.211 0.000 0.884 40 G HN 0.642 nan 8.290 nan 0.000 0.531 41 R N -0.117 120.458 120.500 0.125 0.000 2.615 41 R HA 0.633 4.979 4.340 0.010 0.000 0.270 41 R C 0.614 176.892 176.300 -0.037 0.000 1.081 41 R CA -0.093 55.996 56.100 -0.019 0.000 1.154 41 R CB 0.045 30.292 30.300 -0.088 0.000 1.063 41 R HN 0.941 nan 8.270 nan 0.000 0.519 42 W N 0.006 121.140 121.300 -0.277 0.000 3.047 42 W HA 0.611 5.279 4.660 0.012 0.000 0.341 42 W C -1.130 175.237 176.519 -0.254 0.000 1.225 42 W CA -0.972 56.091 57.345 -0.471 0.000 1.150 42 W CB 0.987 29.820 29.460 -1.046 0.000 1.470 42 W HN 0.491 nan 8.180 nan 0.000 0.578 43 K N 1.084 121.544 120.400 0.100 0.000 2.502 43 K HA 0.583 4.909 4.320 0.010 0.000 0.257 43 K C -3.053 173.715 176.600 0.280 0.000 0.938 43 K CA -1.699 54.614 56.287 0.043 0.000 0.819 43 K CB 2.775 35.245 32.500 -0.050 0.000 1.333 43 K HN 0.023 nan 8.250 nan 0.000 0.434 44 P HA 0.222 nan 4.420 nan 0.000 0.276 44 P C -1.384 175.986 177.300 0.117 0.000 1.244 44 P CA -0.321 62.919 63.100 0.234 0.000 0.801 44 P CB 1.150 32.981 31.700 0.218 0.000 1.006 45 K N 1.280 121.739 120.400 0.097 0.000 2.556 45 K HA 0.509 4.835 4.320 0.010 0.000 0.274 45 K C -1.159 175.489 176.600 0.080 0.000 0.966 45 K CA -0.771 55.562 56.287 0.076 0.000 0.865 45 K CB 1.531 34.076 32.500 0.075 0.000 1.444 45 K HN 0.259 nan 8.250 nan 0.000 0.433 46 M N 4.593 124.247 119.600 0.090 0.000 2.336 46 M HA 0.448 4.934 4.480 0.010 0.000 0.342 46 M C -0.077 176.352 176.300 0.216 0.000 1.128 46 M CA -0.778 54.611 55.300 0.149 0.000 1.016 46 M CB 0.889 33.556 32.600 0.112 0.000 1.665 46 M HN 0.639 nan 8.290 nan 0.000 0.445 47 I N -0.111 120.591 120.570 0.220 0.000 2.892 47 I HA 0.848 5.024 4.170 0.010 0.000 0.306 47 I C -1.099 175.038 176.117 0.034 0.000 1.078 47 I CA -1.127 60.254 61.300 0.136 0.000 1.032 47 I CB 2.299 40.334 38.000 0.057 0.000 1.229 47 I HN 0.399 nan 8.210 nan 0.000 0.435 48 V N 3.285 123.091 119.914 -0.180 0.000 2.604 48 V HA 0.963 5.089 4.120 0.010 0.000 0.305 48 V C 0.053 175.974 176.094 -0.288 0.000 1.043 48 V CA 0.268 62.255 62.300 -0.522 0.000 0.888 48 V CB 1.527 32.778 31.823 -0.953 0.000 0.995 48 V HN 1.150 nan 8.190 nan 0.000 0.429 49 G N 5.036 113.673 108.800 -0.271 0.000 2.911 49 G HA2 0.472 4.438 3.960 0.010 0.000 0.299 49 G HA3 0.472 4.438 3.960 0.010 0.000 0.299 49 G C -0.847 173.964 174.900 -0.148 0.000 1.283 49 G CA -0.947 44.055 45.100 -0.162 0.000 0.805 49 G HN 0.585 nan 8.290 nan 0.000 0.548 50 I N 1.678 122.191 120.570 -0.094 0.000 2.668 50 I HA 0.280 4.456 4.170 0.010 0.000 0.285 50 I C 1.615 177.695 176.117 -0.063 0.000 1.168 50 I CA 2.073 63.330 61.300 -0.070 0.000 1.424 50 I CB 0.075 38.046 38.000 -0.048 0.000 1.377 50 I HN 1.271 nan 8.210 nan 0.000 0.560 51 G N 4.173 112.940 108.800 -0.054 0.000 2.213 51 G HA2 -0.051 3.915 3.960 0.010 0.000 0.236 51 G HA3 -0.051 3.915 3.960 0.010 0.000 0.236 51 G C 0.580 175.460 174.900 -0.033 0.000 0.991 51 G CA 0.023 45.103 45.100 -0.034 0.000 0.629 51 G HN 1.571 nan 8.290 nan 0.000 0.517 52 G N -1.201 107.543 108.800 -0.093 0.000 2.342 52 G HA2 0.354 4.320 3.960 0.010 0.000 0.220 52 G HA3 0.354 4.320 3.960 0.010 0.000 0.220 52 G C -0.397 174.381 174.900 -0.204 0.000 1.243 52 G CA -0.167 44.873 45.100 -0.101 0.000 1.083 52 G HN 1.093 nan 8.290 nan 0.000 0.500 53 F N 0.982 120.934 119.950 0.003 0.000 2.399 53 F HA 0.777 5.309 4.527 0.008 0.000 0.328 53 F C 1.147 176.949 175.800 0.003 0.000 1.084 53 F CA -0.077 57.925 58.000 0.004 0.000 1.053 53 F CB 1.588 40.592 39.000 0.006 0.000 1.209 53 F HN 0.632 nan 8.300 nan 0.000 0.502 54 I N -0.712 119.969 120.570 0.186 0.000 2.828 54 I HA 0.558 4.734 4.170 0.010 0.000 0.302 54 I C -1.127 175.060 176.117 0.117 0.000 1.101 54 I CA -1.162 60.208 61.300 0.117 0.000 1.031 54 I CB 2.178 40.212 38.000 0.057 0.000 1.231 54 I HN 0.467 nan 8.210 nan 0.000 0.427 55 K N 4.416 124.861 120.400 0.075 0.000 2.201 55 K HA 0.662 4.988 4.320 0.010 0.000 0.278 55 K C -0.819 175.800 176.600 0.032 0.000 1.027 55 K CA -0.583 55.738 56.287 0.057 0.000 0.909 55 K CB 1.424 33.949 32.500 0.041 0.000 1.062 55 K HN 0.682 nan 8.250 nan 0.000 0.465 56 V N 0.744 120.679 119.914 0.035 0.000 3.102 56 V HA 0.625 4.751 4.120 0.010 0.000 0.312 56 V C -0.960 175.134 176.094 -0.001 0.000 1.135 56 V CA -1.261 61.047 62.300 0.012 0.000 1.022 56 V CB 1.803 33.648 31.823 0.036 0.000 1.056 56 V HN 0.768 nan 8.190 nan 0.000 0.436 57 R N 1.584 122.048 120.500 -0.060 0.000 2.346 57 R HA 0.484 4.830 4.340 0.010 0.000 0.311 57 R C -0.663 175.651 176.300 0.024 0.000 0.983 57 R CA -0.447 55.585 56.100 -0.113 0.000 0.880 57 R CB 1.776 31.738 30.300 -0.562 0.000 1.100 57 R HN 0.893 nan 8.270 nan 0.000 0.453 58 Q N 3.460 123.295 119.800 0.059 0.000 2.331 58 Q HA 0.204 4.550 4.340 0.010 0.000 0.257 58 Q C -1.473 174.545 176.000 0.029 0.000 0.957 58 Q CA -0.452 55.403 55.803 0.087 0.000 0.923 58 Q CB 0.706 29.494 28.738 0.084 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.443 59 Y N 2.383 122.758 120.300 0.124 0.000 2.335 59 Y HA 0.323 4.874 4.550 0.001 0.000 0.338 59 Y C -0.164 175.784 175.900 0.079 0.000 0.977 59 Y CA -0.773 57.401 58.100 0.123 0.000 1.114 59 Y CB 1.466 39.983 38.460 0.096 0.000 1.182 59 Y HN 0.587 nan 8.280 nan 0.000 0.463 60 D N 1.971 122.491 120.400 0.200 0.000 2.268 60 D HA 0.208 4.854 4.640 0.010 0.000 0.249 60 D C -0.405 175.964 176.300 0.115 0.000 1.008 60 D CA -0.388 53.687 54.000 0.126 0.000 0.939 60 D CB 1.207 42.056 40.800 0.081 0.000 1.170 60 D HN 0.571 nan 8.370 nan 0.000 0.468 61 Q N -0.132 119.716 119.800 0.080 0.000 2.460 61 Q HA -0.162 4.184 4.340 0.010 0.000 0.311 61 Q C -0.604 175.432 176.000 0.061 0.000 1.396 61 Q CA 0.354 56.194 55.803 0.061 0.000 0.838 61 Q CB -0.880 27.890 28.738 0.053 0.000 1.140 61 Q HN 0.341 nan 8.270 nan 0.000 0.415 62 I N 1.117 121.723 120.570 0.060 0.000 2.353 62 I HA 0.369 4.545 4.170 0.010 0.000 0.293 62 I C 0.781 176.913 176.117 0.024 0.000 0.992 62 I CA -0.639 60.684 61.300 0.038 0.000 1.268 62 I CB 1.182 39.200 38.000 0.030 0.000 1.387 62 I HN 0.168 nan 8.210 nan 0.000 0.478 63 I N 6.795 127.374 120.570 0.014 0.000 2.365 63 I HA 0.387 4.563 4.170 0.010 0.000 0.291 63 I C -0.004 176.117 176.117 0.006 0.000 1.004 63 I CA -0.199 61.108 61.300 0.013 0.000 1.311 63 I CB 1.059 39.066 38.000 0.012 0.000 1.401 63 I HN 0.305 nan 8.210 nan 0.000 0.491 64 I N 5.542 126.119 120.570 0.011 0.000 2.545 64 I HA 0.308 4.484 4.170 0.010 0.000 0.292 64 I C -0.318 175.811 176.117 0.021 0.000 1.040 64 I CA -0.659 60.647 61.300 0.010 0.000 1.068 64 I CB 2.205 40.210 38.000 0.008 0.000 1.251 64 I HN 0.578 nan 8.210 nan 0.000 0.424 65 E N 6.563 126.775 120.200 0.020 0.000 2.115 65 E HA 0.481 4.837 4.350 0.010 0.000 0.282 65 E C -1.236 175.390 176.600 0.043 0.000 0.987 65 E CA -0.557 55.863 56.400 0.033 0.000 0.797 65 E CB 1.079 30.792 29.700 0.021 0.000 1.086 65 E HN 0.436 nan 8.360 nan 0.000 0.397 66 I N 3.979 124.590 120.570 0.069 0.000 2.354 66 I HA 0.282 4.458 4.170 0.010 0.000 0.286 66 I C 0.494 176.674 176.117 0.106 0.000 1.007 66 I CA -0.314 61.023 61.300 0.060 0.000 1.167 66 I CB 1.612 39.631 38.000 0.032 0.000 1.320 66 I HN 0.765 nan 8.210 nan 0.000 0.458 67 A N 4.986 127.855 122.820 0.082 0.000 2.748 67 A HA -0.106 4.220 4.320 0.010 0.000 0.297 67 A C 1.494 179.210 177.584 0.219 0.000 1.508 67 A CA 0.965 53.071 52.037 0.115 0.000 0.799 67 A CB -1.877 17.172 19.000 0.082 0.000 1.011 67 A HN 1.816 nan 8.150 nan 0.000 0.500 68 G N -2.630 106.249 108.800 0.132 0.000 2.176 68 G HA2 -0.209 3.757 3.960 0.010 0.000 0.253 68 G HA3 -0.209 3.757 3.960 0.010 0.000 0.253 68 G C -0.163 174.709 174.900 -0.048 0.000 0.979 68 G CA 0.918 46.039 45.100 0.036 0.000 0.641 68 G HN 1.759 nan 8.290 nan 0.000 0.530 69 H N 0.608 119.679 119.070 0.001 0.000 2.511 69 H HA 0.570 5.131 4.556 0.009 0.000 0.328 69 H C 0.318 175.647 175.328 0.001 0.000 1.044 69 H CA -0.444 55.605 56.048 0.001 0.000 1.212 69 H CB 1.057 30.820 29.762 0.002 0.000 1.428 69 H HN 0.206 nan 8.280 nan 0.000 0.483 70 K N 2.066 122.513 120.400 0.079 0.000 2.249 70 K HA 0.697 5.023 4.320 0.010 0.000 0.280 70 K C -0.468 176.166 176.600 0.056 0.000 1.033 70 K CA -0.526 55.791 56.287 0.051 0.000 0.946 70 K CB 1.238 33.750 32.500 0.021 0.000 1.005 70 K HN 0.660 nan 8.250 nan 0.000 0.469 71 A N 3.129 125.975 122.820 0.043 0.000 2.556 71 A HA 0.717 5.043 4.320 0.010 0.000 0.294 71 A C -1.519 176.082 177.584 0.028 0.000 1.091 71 A CA -0.788 51.270 52.037 0.036 0.000 0.704 71 A CB 1.227 20.248 19.000 0.034 0.000 1.300 71 A HN 0.773 nan 8.150 nan 0.000 0.406 72 I N 0.346 120.931 120.570 0.026 0.000 2.647 72 I HA 0.784 4.960 4.170 0.010 0.000 0.295 72 I C 0.094 176.229 176.117 0.029 0.000 1.078 72 I CA 0.301 61.617 61.300 0.027 0.000 1.048 72 I CB 2.137 40.152 38.000 0.026 0.000 1.239 72 I HN 1.272 nan 8.210 nan 0.000 0.421 73 G N 3.537 112.358 108.800 0.035 0.000 2.335 73 G HA2 0.195 4.161 3.960 0.010 0.000 0.291 73 G HA3 0.195 4.161 3.960 0.010 0.000 0.291 73 G C -1.292 173.640 174.900 0.053 0.000 1.261 73 G CA -0.595 44.529 45.100 0.040 0.000 0.871 73 G HN 0.480 nan 8.290 nan 0.000 0.491 74 T N 0.312 114.900 114.554 0.057 0.000 2.884 74 T HA 0.505 4.861 4.350 0.010 0.000 0.298 74 T C -0.158 174.590 174.700 0.079 0.000 0.998 74 T CA 0.117 62.264 62.100 0.078 0.000 1.124 74 T CB 1.211 70.121 68.868 0.070 0.000 0.931 74 T HN 0.631 nan 8.240 nan 0.000 0.531 75 V N 5.083 125.063 119.914 0.110 0.000 2.531 75 V HA 0.428 4.554 4.120 0.010 0.000 0.301 75 V C -0.202 175.981 176.094 0.148 0.000 1.034 75 V CA -0.891 61.466 62.300 0.094 0.000 0.865 75 V CB 1.673 33.527 31.823 0.051 0.000 0.995 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 4.997 126.282 121.223 0.103 0.000 2.307 76 L HA 0.699 5.045 4.340 0.010 0.000 0.282 76 L C -0.632 176.289 176.870 0.085 0.000 1.051 76 L CA -0.742 54.164 54.840 0.109 0.000 0.804 76 L CB 1.748 43.849 42.059 0.070 0.000 1.197 76 L HN 0.336 nan 8.230 nan 0.000 0.431 77 V N 1.862 121.836 119.914 0.099 0.000 2.540 77 V HA 0.946 5.072 4.120 0.010 0.000 0.302 77 V C 0.310 176.403 176.094 -0.001 0.000 1.035 77 V CA -0.264 62.059 62.300 0.040 0.000 0.873 77 V CB 1.406 33.257 31.823 0.046 0.000 0.992 77 V HN 1.018 nan 8.190 nan 0.000 0.428 78 G N 4.806 113.598 108.800 -0.014 0.000 2.340 78 G HA2 0.440 4.406 3.960 0.010 0.000 0.299 78 G HA3 0.440 4.406 3.960 0.010 0.000 0.299 78 G C -3.178 171.713 174.900 -0.016 0.000 1.291 78 G CA -0.512 44.575 45.100 -0.021 0.000 0.841 78 G HN 0.400 nan 8.290 nan 0.000 0.500 79 P HA 0.197 nan 4.420 nan 0.000 0.226 79 P C 0.145 177.442 177.300 -0.004 0.000 1.783 79 P CA 0.286 63.381 63.100 -0.009 0.000 0.980 79 P CB -0.032 31.665 31.700 -0.005 0.000 1.967 80 T N 2.161 116.711 114.554 -0.006 0.000 2.856 80 T HA 0.278 4.634 4.350 0.010 0.000 0.292 80 T C -1.050 173.645 174.700 -0.009 0.000 0.980 80 T CA -1.888 60.208 62.100 -0.007 0.000 1.091 80 T CB 0.666 69.530 68.868 -0.007 0.000 0.936 80 T HN 0.088 nan 8.240 nan 0.000 0.503 81 P HA 0.138 nan 4.420 nan 0.000 0.229 81 P C 0.102 177.397 177.300 -0.009 0.000 1.160 81 P CA 0.297 63.392 63.100 -0.009 0.000 0.777 81 P CB 0.276 31.971 31.700 -0.008 0.000 0.814 82 V N 0.527 120.436 119.914 -0.010 0.000 2.808 82 V HA 0.343 4.469 4.120 0.010 0.000 0.308 82 V C -1.177 174.911 176.094 -0.010 0.000 1.099 82 V CA -1.105 61.189 62.300 -0.010 0.000 0.920 82 V CB 2.136 33.953 31.823 -0.010 0.000 1.014 82 V HN -0.138 nan 8.190 nan 0.000 0.425 83 N N 5.499 124.193 118.700 -0.010 0.000 2.497 83 N HA 0.424 5.170 4.740 0.010 0.000 0.268 83 N C -0.780 174.724 175.510 -0.009 0.000 1.171 83 N CA 0.360 53.404 53.050 -0.010 0.000 0.948 83 N CB 1.191 39.671 38.487 -0.011 0.000 1.069 83 N HN 0.575 nan 8.380 nan 0.000 0.460 84 I N 2.963 123.529 120.570 -0.008 0.000 2.466 84 I HA 0.253 4.429 4.170 0.010 0.000 0.289 84 I C -0.389 175.725 176.117 -0.005 0.000 1.026 84 I CA -0.677 60.619 61.300 -0.008 0.000 1.078 84 I CB 1.824 39.819 38.000 -0.009 0.000 1.249 84 I HN 0.189 nan 8.210 nan 0.000 0.429 85 I N 5.588 126.154 120.570 -0.006 0.000 2.301 85 I HA 0.347 4.523 4.170 0.010 0.000 0.292 85 I C 0.915 177.029 176.117 -0.006 0.000 1.046 85 I CA 0.082 61.379 61.300 -0.005 0.000 1.282 85 I CB 0.352 38.348 38.000 -0.007 0.000 1.409 85 I HN 0.609 nan 8.210 nan 0.000 0.484 86 G N 5.772 114.572 108.800 -0.001 0.000 2.531 86 G HA2 0.378 4.344 3.960 0.010 0.000 0.313 86 G HA3 0.378 4.344 3.960 0.010 0.000 0.313 86 G C 0.900 175.800 174.900 -0.000 0.000 1.238 86 G CA -0.555 44.544 45.100 -0.001 0.000 0.994 86 G HN 0.573 nan 8.290 nan 0.000 0.493 87 R N -0.452 120.048 120.500 0.000 0.000 2.127 87 R HA -0.162 4.184 4.340 0.010 0.000 0.238 87 R C 2.349 178.652 176.300 0.005 0.000 1.134 87 R CA 1.734 57.835 56.100 0.001 0.000 0.975 87 R CB -0.352 29.949 30.300 0.002 0.000 0.865 87 R HN 0.812 nan 8.270 nan 0.000 0.447 88 N N 0.381 119.086 118.700 0.009 0.000 2.272 88 N HA -0.165 4.581 4.740 0.010 0.000 0.185 88 N C 1.485 177.003 175.510 0.013 0.000 1.014 88 N CA 1.069 54.127 53.050 0.014 0.000 0.870 88 N CB -0.086 38.413 38.487 0.020 0.000 0.975 88 N HN 0.211 nan 8.380 nan 0.000 0.433 89 L N -0.540 120.689 121.223 0.010 0.000 2.537 89 L HA 0.228 4.574 4.340 0.010 0.000 0.224 89 L C 2.009 178.880 176.870 0.001 0.000 1.065 89 L CA -0.048 54.798 54.840 0.010 0.000 0.860 89 L CB -0.086 41.980 42.059 0.012 0.000 1.086 89 L HN 0.146 nan 8.230 nan 0.000 0.482 90 L N 0.272 121.492 121.223 -0.005 0.000 2.083 90 L HA -0.188 4.158 4.340 0.010 0.000 0.209 90 L C 2.814 179.675 176.870 -0.015 0.000 1.083 90 L CA 1.925 56.756 54.840 -0.016 0.000 0.752 90 L CB -0.979 41.070 42.059 -0.017 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.482 111.069 114.554 -0.006 0.000 2.759 91 T HA -0.225 4.131 4.350 0.010 0.000 0.269 91 T C 1.815 176.515 174.700 -0.001 0.000 1.042 91 T CA 0.913 63.012 62.100 -0.003 0.000 1.140 91 T CB -0.249 68.620 68.868 0.002 0.000 0.864 91 T HN 0.259 nan 8.240 nan 0.000 0.455 92 Q N 1.286 121.088 119.800 0.004 0.000 2.297 92 Q HA 0.138 4.484 4.340 0.010 0.000 0.204 92 Q C 2.394 178.404 176.000 0.017 0.000 0.962 92 Q CA 1.011 56.822 55.803 0.014 0.000 0.879 92 Q CB -0.402 28.347 28.738 0.019 0.000 0.947 92 Q HN 0.905 nan 8.270 nan 0.000 0.462 93 I N -4.388 116.181 120.570 -0.002 0.000 3.883 93 I HA 0.385 4.561 4.170 0.010 0.000 0.326 93 I C 0.804 176.893 176.117 -0.046 0.000 1.283 93 I CA 0.561 61.849 61.300 -0.020 0.000 1.161 93 I CB 0.039 37.987 38.000 -0.085 0.000 1.012 93 I HN 0.114 nan 8.210 nan 0.000 0.421 94 G N 1.790 110.575 108.800 -0.024 0.000 2.137 94 G HA2 -0.208 3.758 3.960 0.010 0.000 0.237 94 G HA3 -0.208 3.758 3.960 0.010 0.000 0.237 94 G C 0.352 175.229 174.900 -0.037 0.000 1.002 94 G CA -0.009 45.077 45.100 -0.023 0.000 0.702 94 G HN 0.922 nan 8.290 nan 0.000 0.515 95 A N 0.306 123.099 122.820 -0.045 0.000 2.440 95 A HA 0.780 5.107 4.320 0.010 0.000 0.251 95 A C 0.802 178.370 177.584 -0.026 0.000 1.089 95 A CA 1.171 53.180 52.037 -0.046 0.000 0.779 95 A CB 0.424 19.394 19.000 -0.050 0.000 1.022 95 A HN 1.859 nan 8.150 nan 0.000 0.492 96 T N 0.216 114.757 114.554 -0.022 0.000 2.906 96 T HA 0.628 4.984 4.350 0.010 0.000 0.295 96 T C -0.551 174.152 174.700 0.004 0.000 1.075 96 T CA -0.738 61.357 62.100 -0.009 0.000 1.005 96 T CB 0.990 69.850 68.868 -0.014 0.000 1.136 96 T HN 0.450 nan 8.240 nan 0.000 0.498 97 L N 2.503 123.744 121.223 0.030 0.000 2.264 97 L HA 0.476 4.822 4.340 0.010 0.000 0.289 97 L C -0.148 176.786 176.870 0.106 0.000 1.044 97 L CA -0.703 54.185 54.840 0.080 0.000 0.807 97 L CB 0.730 42.864 42.059 0.125 0.000 1.192 97 L HN 0.707 nan 8.230 nan 0.000 0.425 98 N N 5.061 123.832 118.700 0.118 0.000 2.314 98 N HA 0.608 5.354 4.740 0.010 0.000 0.294 98 N C -1.141 174.488 175.510 0.198 0.000 1.029 98 N CA -0.272 52.811 53.050 0.055 0.000 0.845 98 N CB 2.498 40.985 38.487 -0.000 0.000 1.321 98 N HN 0.330 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.533 4.527 0.009 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574