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 1vsa_1_Q DATA FIRST_RESID 2 DATA SEQUENCE EAKAIARYVR ISPRKVRLVV DLIRGKSLEE ARNILRYTNK RGAYFVAKVL DATA SEQUENCE ESAAANAVNN HDMLEDRLYV KAAYVDEGPA LKRVLPRARG RADIIKKRTS DATA SEQUENCE HITVILGEK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.582 176.600 -0.030 0.000 1.382 2 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 2 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 3 A N 1.908 124.733 122.820 0.009 0.000 1.758 3 A HA 0.011 4.331 4.320 -0.000 0.000 0.226 3 A C -0.285 177.286 177.584 -0.021 0.000 1.327 3 A CA 1.424 53.450 52.037 -0.018 0.000 0.681 3 A CB -0.645 18.292 19.000 -0.105 0.000 1.173 3 A HN 0.752 nan 8.150 nan 0.000 0.234 4 K N 0.851 121.267 120.400 0.026 0.000 2.642 4 K HA 0.903 5.223 4.320 -0.000 0.000 0.290 4 K C -0.277 176.343 176.600 0.033 0.000 1.006 4 K CA 0.294 56.596 56.287 0.025 0.000 0.869 4 K CB 1.120 33.644 32.500 0.039 0.000 1.499 4 K HN 2.028 nan 8.250 nan 0.000 0.403 5 A N 1.435 124.269 122.820 0.024 0.000 3.082 5 A HA 0.780 5.100 4.320 -0.000 0.000 0.167 5 A C -1.029 176.567 177.584 0.019 0.000 1.017 5 A CA 0.234 52.282 52.037 0.018 0.000 1.746 5 A CB 0.239 19.245 19.000 0.010 0.000 2.374 5 A HN 0.947 nan 8.150 nan 0.000 0.935 6 I N -4.661 115.920 120.570 0.019 0.000 3.176 6 I HA 0.789 4.959 4.170 -0.000 0.000 0.311 6 I C -0.748 175.390 176.117 0.035 0.000 1.373 6 I CA -0.072 61.239 61.300 0.020 0.000 0.938 6 I CB 1.069 39.077 38.000 0.014 0.000 1.322 6 I HN 1.602 nan 8.210 nan 0.000 0.499 7 A N 2.074 124.920 122.820 0.043 0.000 3.318 7 A HA 0.621 4.941 4.320 -0.000 0.000 0.209 7 A C -0.392 177.267 177.584 0.126 0.000 1.102 7 A CA -0.495 51.586 52.037 0.073 0.000 1.128 7 A CB -0.052 18.994 19.000 0.078 0.000 1.310 7 A HN 0.934 nan 8.150 nan 0.000 0.726 8 R N -1.759 118.829 120.500 0.146 0.000 2.888 8 R HA 0.763 5.103 4.340 -0.000 0.000 0.266 8 R C -0.079 176.457 176.300 0.393 0.000 1.020 8 R CA -0.803 55.495 56.100 0.329 0.000 0.963 8 R CB 0.235 30.488 30.300 -0.078 0.000 1.197 8 R HN 1.072 nan 8.270 nan 0.000 0.481 9 Y N 0.099 120.650 120.300 0.418 0.000 3.101 9 Y HA -0.197 4.353 4.550 -0.000 0.000 0.165 9 Y C -1.316 174.612 175.900 0.048 0.000 1.901 9 Y CA -0.410 57.817 58.100 0.211 0.000 1.173 9 Y CB -0.588 37.926 38.460 0.089 0.000 1.568 9 Y HN 0.437 nan 8.280 nan 0.000 0.405 10 V N 2.570 122.504 119.914 0.033 0.000 3.553 10 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 10 V C 1.083 177.086 176.094 -0.152 0.000 1.111 10 V CA 0.240 62.448 62.300 -0.153 0.000 0.950 10 V CB 1.702 33.421 31.823 -0.173 0.000 1.243 10 V HN 0.485 nan 8.190 nan 0.000 0.443 11 R N -1.215 119.180 120.500 -0.174 0.000 2.526 11 R HA 0.486 4.826 4.340 -0.000 0.000 0.346 11 R C -0.313 175.920 176.300 -0.111 0.000 0.926 11 R CA 0.159 56.181 56.100 -0.129 0.000 1.147 11 R CB 0.506 30.715 30.300 -0.152 0.000 1.629 11 R HN 0.728 nan 8.270 nan 0.000 0.516 12 I N -2.466 118.028 120.570 -0.126 0.000 3.617 12 I HA 0.244 4.414 4.170 -0.000 0.000 0.302 12 I C -0.355 175.716 176.117 -0.078 0.000 1.193 12 I CA -1.265 59.979 61.300 -0.093 0.000 1.095 12 I CB 1.136 39.081 38.000 -0.092 0.000 1.333 12 I HN -0.268 nan 8.210 nan 0.000 0.454 13 S N 2.384 118.055 115.700 -0.048 0.000 2.437 13 S HA 0.223 4.693 4.470 -0.000 0.000 0.304 13 S C -1.791 172.800 174.600 -0.015 0.000 1.167 13 S CA -1.212 56.973 58.200 -0.026 0.000 1.106 13 S CB 0.209 63.404 63.200 -0.008 0.000 1.099 13 S HN 0.232 nan 8.310 nan 0.000 0.524 14 P HA -0.136 nan 4.420 nan 0.000 0.218 14 P C 1.317 178.632 177.300 0.026 0.000 1.149 14 P CA 0.905 64.005 63.100 0.001 0.000 0.817 14 P CB 0.060 31.757 31.700 -0.005 0.000 0.785 15 R N 0.324 120.837 120.500 0.021 0.000 2.148 15 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 15 R C 1.705 178.022 176.300 0.028 0.000 1.088 15 R CA 1.134 57.249 56.100 0.026 0.000 0.985 15 R CB -0.757 29.555 30.300 0.020 0.000 0.880 15 R HN 0.116 nan 8.270 nan 0.000 0.451 16 K N 1.258 121.674 120.400 0.027 0.000 2.288 16 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 16 K C 2.181 178.809 176.600 0.048 0.000 1.048 16 K CA 1.261 57.569 56.287 0.035 0.000 0.956 16 K CB 0.068 32.590 32.500 0.036 0.000 0.746 16 K HN 0.241 nan 8.250 nan 0.000 0.461 17 V N -0.707 119.237 119.914 0.051 0.000 2.256 17 V HA -0.116 4.004 4.120 -0.000 0.000 0.240 17 V C 1.659 177.787 176.094 0.056 0.000 1.036 17 V CA 0.664 63.003 62.300 0.064 0.000 1.008 17 V CB -0.440 31.425 31.823 0.070 0.000 0.648 17 V HN 0.045 nan 8.190 nan 0.000 0.453 18 R N 0.774 121.305 120.500 0.052 0.000 2.562 18 R HA -0.272 4.068 4.340 -0.000 0.000 0.226 18 R C 2.091 178.414 176.300 0.038 0.000 0.907 18 R CA 2.900 59.027 56.100 0.045 0.000 0.366 18 R CB -1.964 28.357 30.300 0.035 0.000 0.654 18 R HN 0.657 nan 8.270 nan 0.000 0.255 19 L N 0.426 121.668 121.223 0.031 0.000 2.270 19 L HA -0.195 4.145 4.340 -0.000 0.000 0.217 19 L C 2.304 179.192 176.870 0.030 0.000 1.107 19 L CA 1.127 55.983 54.840 0.026 0.000 0.772 19 L CB -0.690 41.382 42.059 0.022 0.000 0.902 19 L HN 0.114 nan 8.230 nan 0.000 0.439 20 V N -0.015 119.922 119.914 0.038 0.000 2.594 20 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 20 V C 2.470 178.588 176.094 0.040 0.000 1.069 20 V CA 1.777 64.102 62.300 0.041 0.000 1.082 20 V CB -0.352 31.504 31.823 0.055 0.000 0.680 20 V HN 0.528 nan 8.190 nan 0.000 0.469 21 V N -1.815 118.124 119.914 0.042 0.000 2.426 21 V HA -0.026 4.094 4.120 -0.000 0.000 0.242 21 V C 1.925 178.039 176.094 0.032 0.000 1.036 21 V CA 1.653 63.977 62.300 0.040 0.000 1.044 21 V CB -0.890 30.963 31.823 0.049 0.000 0.688 21 V HN 0.408 nan 8.190 nan 0.000 0.462 22 D N 0.772 121.189 120.400 0.028 0.000 2.351 22 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 22 D C 1.736 178.050 176.300 0.022 0.000 0.968 22 D CA 1.325 55.338 54.000 0.022 0.000 0.899 22 D CB -0.158 40.652 40.800 0.016 0.000 0.907 22 D HN 0.504 nan 8.370 nan 0.000 0.514 23 L N 0.326 121.564 121.223 0.024 0.000 2.095 23 L HA 0.025 4.365 4.340 -0.000 0.000 0.204 23 L C 0.938 177.823 176.870 0.025 0.000 1.080 23 L CA 1.285 56.139 54.840 0.023 0.000 0.759 23 L CB -0.009 42.065 42.059 0.024 0.000 0.914 23 L HN 0.013 nan 8.230 nan 0.000 0.439 24 I N -2.017 118.569 120.570 0.027 0.000 3.266 24 I HA 0.411 4.581 4.170 -0.000 0.000 0.346 24 I C -0.159 175.976 176.117 0.030 0.000 1.458 24 I CA -0.614 60.703 61.300 0.027 0.000 0.997 24 I CB -0.317 37.698 38.000 0.026 0.000 1.733 24 I HN -0.065 nan 8.210 nan 0.000 0.507 25 R N 0.793 121.312 120.500 0.031 0.000 2.540 25 R HA 0.694 5.034 4.340 -0.000 0.000 0.287 25 R C 1.051 177.377 176.300 0.043 0.000 0.980 25 R CA -0.426 55.696 56.100 0.036 0.000 0.966 25 R CB 1.341 31.660 30.300 0.031 0.000 1.106 25 R HN 0.474 nan 8.270 nan 0.000 0.480 26 G N 1.099 109.936 108.800 0.061 0.000 2.189 26 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 26 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 26 G C 0.376 175.320 174.900 0.074 0.000 0.975 26 G CA 0.569 45.712 45.100 0.072 0.000 0.644 26 G HN 0.440 nan 8.290 nan 0.000 0.537 27 K N 0.290 120.728 120.400 0.064 0.000 2.976 27 K HA 0.742 5.062 4.320 -0.000 0.000 0.335 27 K C 0.770 177.417 176.600 0.078 0.000 0.990 27 K CA 0.114 56.436 56.287 0.057 0.000 1.231 27 K CB -0.412 32.111 32.500 0.039 0.000 1.331 27 K HN 0.247 nan 8.250 nan 0.000 0.556 28 S N -0.693 115.042 115.700 0.058 0.000 2.697 28 S HA 0.262 4.732 4.470 -0.000 0.000 0.289 28 S C 1.285 175.901 174.600 0.027 0.000 1.149 28 S CA -0.660 57.578 58.200 0.062 0.000 0.850 28 S CB 1.155 64.394 63.200 0.065 0.000 1.151 28 S HN 0.604 nan 8.310 nan 0.000 0.491 29 L N 0.671 121.903 121.223 0.014 0.000 1.997 29 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 29 L C 1.743 178.615 176.870 0.003 0.000 1.074 29 L CA 1.847 56.685 54.840 -0.002 0.000 0.763 29 L CB -0.982 41.073 42.059 -0.006 0.000 0.890 29 L HN 0.726 nan 8.230 nan 0.000 0.434 30 E N 0.157 120.362 120.200 0.008 0.000 1.969 30 E HA -0.288 4.062 4.350 -0.000 0.000 0.222 30 E C 1.725 178.329 176.600 0.006 0.000 0.996 30 E CA 1.666 58.069 56.400 0.005 0.000 0.886 30 E CB -0.297 29.408 29.700 0.008 0.000 0.810 30 E HN 0.484 nan 8.360 nan 0.000 0.545 31 E N 0.159 120.366 120.200 0.013 0.000 2.675 31 E HA -0.388 3.962 4.350 -0.000 0.000 0.244 31 E C 1.647 178.256 176.600 0.015 0.000 0.956 31 E CA 1.896 58.306 56.400 0.016 0.000 1.237 31 E CB -1.290 28.424 29.700 0.023 0.000 1.217 31 E HN 0.433 nan 8.360 nan 0.000 0.503 32 A N 1.147 123.976 122.820 0.016 0.000 1.849 32 A HA -0.356 3.964 4.320 -0.000 0.000 0.216 32 A C 2.111 179.702 177.584 0.011 0.000 1.225 32 A CA 3.774 55.820 52.037 0.015 0.000 0.653 32 A CB -1.090 17.918 19.000 0.012 0.000 0.844 32 A HN 0.476 nan 8.150 nan 0.000 0.453 33 R N 0.721 121.223 120.500 0.003 0.000 2.261 33 R HA -0.337 4.003 4.340 -0.000 0.000 0.252 33 R C 1.772 178.074 176.300 0.003 0.000 1.116 33 R CA 2.404 58.503 56.100 -0.002 0.000 0.942 33 R CB -1.534 28.761 30.300 -0.009 0.000 0.932 33 R HN 0.803 nan 8.270 nan 0.000 0.441 34 N N 1.808 120.508 118.700 0.001 0.000 2.132 34 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 34 N C 2.000 177.531 175.510 0.034 0.000 1.069 34 N CA 1.506 54.556 53.050 -0.001 0.000 0.887 34 N CB -0.564 37.912 38.487 -0.019 0.000 1.059 34 N HN 0.141 nan 8.380 nan 0.000 0.453 35 I N 1.881 122.472 120.570 0.035 0.000 2.661 35 I HA -0.351 3.819 4.170 -0.000 0.000 0.221 35 I C 2.682 178.846 176.117 0.078 0.000 0.909 35 I CA 1.517 62.852 61.300 0.058 0.000 1.212 35 I CB -1.577 36.447 38.000 0.039 0.000 0.929 35 I HN 0.251 nan 8.210 nan 0.000 0.375 36 L N -0.516 120.737 121.223 0.050 0.000 1.994 36 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 36 L C 2.833 179.730 176.870 0.045 0.000 1.071 36 L CA 1.632 56.495 54.840 0.038 0.000 0.745 36 L CB -0.627 41.446 42.059 0.023 0.000 0.892 36 L HN 0.312 nan 8.230 nan 0.000 0.431 37 R N -0.446 120.083 120.500 0.049 0.000 2.165 37 R HA -0.263 4.077 4.340 -0.000 0.000 0.254 37 R C 0.842 177.229 176.300 0.145 0.000 1.153 37 R CA 1.829 57.966 56.100 0.062 0.000 0.971 37 R CB -0.213 30.121 30.300 0.056 0.000 0.878 37 R HN 0.210 nan 8.270 nan 0.000 0.449 38 Y N 0.566 120.852 120.300 -0.022 0.000 2.883 38 Y HA 0.256 4.806 4.550 -0.000 0.000 0.385 38 Y C -1.033 174.857 175.900 -0.016 0.000 1.067 38 Y CA -0.015 58.075 58.100 -0.018 0.000 1.682 38 Y CB 0.582 39.035 38.460 -0.012 0.000 1.606 38 Y HN -0.127 nan 8.280 nan 0.000 0.508 39 T N 2.079 116.628 114.554 -0.009 0.000 3.170 39 T HA 0.168 4.518 4.350 -0.000 0.000 0.315 39 T C -0.330 174.330 174.700 -0.066 0.000 0.967 39 T CA -1.109 60.968 62.100 -0.039 0.000 1.024 39 T CB 0.609 69.478 68.868 0.002 0.000 1.018 39 T HN 0.411 nan 8.240 nan 0.000 0.449 40 N N 2.483 121.128 118.700 -0.091 0.000 2.235 40 N HA 0.118 4.858 4.740 -0.000 0.000 0.231 40 N C -0.552 174.929 175.510 -0.048 0.000 1.330 40 N CA -0.211 52.789 53.050 -0.083 0.000 0.898 40 N CB 0.206 38.639 38.487 -0.089 0.000 1.151 40 N HN 0.730 nan 8.380 nan 0.000 0.472 41 K N -1.087 119.290 120.400 -0.038 0.000 3.350 41 K HA -0.171 4.149 4.320 -0.000 0.000 0.279 41 K C 0.157 176.769 176.600 0.020 0.000 1.187 41 K CA 0.556 56.840 56.287 -0.006 0.000 0.830 41 K CB -1.056 31.444 32.500 -0.000 0.000 1.334 41 K HN 0.902 nan 8.250 nan 0.000 0.471 42 R N -0.804 119.709 120.500 0.021 0.000 3.934 42 R HA -0.353 3.987 4.340 -0.000 0.000 0.384 42 R C 1.537 177.833 176.300 -0.007 0.000 0.241 42 R CA 3.750 59.909 56.100 0.099 0.000 1.241 42 R CB -1.793 28.660 30.300 0.254 0.000 0.999 42 R HN 0.960 nan 8.270 nan 0.000 0.562 43 G N -0.546 108.418 108.800 0.274 0.000 3.347 43 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.389 43 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.389 43 G C 1.591 176.419 174.900 -0.120 0.000 2.156 43 G CA 3.619 48.870 45.100 0.252 0.000 2.452 43 G HN 1.602 nan 8.290 nan 0.000 0.926 44 A N -0.069 122.627 122.820 -0.206 0.000 1.877 44 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 44 A C 2.125 179.455 177.584 -0.423 0.000 1.301 44 A CA 2.726 54.626 52.037 -0.229 0.000 0.699 44 A CB -1.285 17.625 19.000 -0.150 0.000 0.844 44 A HN 1.406 nan 8.150 nan 0.000 0.464 45 Y N -0.161 119.663 120.300 -0.792 0.000 2.653 45 Y HA -0.248 4.302 4.550 -0.000 0.000 0.271 45 Y C 1.024 176.575 175.900 -0.581 0.000 1.177 45 Y CA 1.624 59.281 58.100 -0.738 0.000 1.527 45 Y CB -0.275 37.747 38.460 -0.731 0.000 0.955 45 Y HN 0.315 nan 8.280 nan 0.000 0.612 46 F N -3.338 116.567 119.950 -0.074 0.000 2.362 46 F HA 0.063 4.590 4.527 -0.000 0.000 0.264 46 F C 2.152 177.899 175.800 -0.088 0.000 0.905 46 F CA 0.401 58.332 58.000 -0.115 0.000 1.142 46 F CB -1.436 37.556 39.000 -0.014 0.000 1.250 46 F HN -0.295 nan 8.300 nan 0.000 0.771 47 V N 0.593 120.596 119.914 0.149 0.000 2.708 47 V HA -0.312 3.808 4.120 -0.000 0.000 0.264 47 V C 2.127 178.223 176.094 0.004 0.000 1.124 47 V CA 1.564 63.906 62.300 0.069 0.000 1.138 47 V CB -2.276 29.581 31.823 0.056 0.000 0.706 47 V HN 0.408 nan 8.190 nan 0.000 0.493 48 A N 1.094 123.883 122.820 -0.050 0.000 1.824 48 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 48 A C 2.210 179.750 177.584 -0.073 0.000 1.244 48 A CA 1.878 53.868 52.037 -0.077 0.000 0.604 48 A CB -0.836 18.085 19.000 -0.132 0.000 0.900 48 A HN 0.480 nan 8.150 nan 0.000 0.455 49 K N -0.100 120.231 120.400 -0.116 0.000 2.163 49 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 49 K C 1.583 178.155 176.600 -0.046 0.000 1.048 49 K CA 2.078 58.311 56.287 -0.090 0.000 0.928 49 K CB -1.066 31.366 32.500 -0.114 0.000 0.716 49 K HN 0.231 nan 8.250 nan 0.000 0.459 50 V N 1.877 121.776 119.914 -0.026 0.000 2.217 50 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 50 V C 2.306 178.394 176.094 -0.010 0.000 1.050 50 V CA 2.278 64.575 62.300 -0.005 0.000 1.007 50 V CB -0.999 30.834 31.823 0.017 0.000 0.639 50 V HN 0.531 nan 8.190 nan 0.000 0.452 51 L N -0.166 121.050 121.223 -0.012 0.000 2.261 51 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 51 L C 2.155 179.013 176.870 -0.019 0.000 1.114 51 L CA 2.482 57.313 54.840 -0.015 0.000 0.777 51 L CB -1.687 40.363 42.059 -0.015 0.000 0.910 51 L HN 0.588 nan 8.230 nan 0.000 0.440 52 E N 1.374 121.560 120.200 -0.024 0.000 2.047 52 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 52 E C 2.303 178.889 176.600 -0.024 0.000 0.987 52 E CA 1.820 58.205 56.400 -0.025 0.000 0.799 52 E CB 0.180 29.862 29.700 -0.031 0.000 0.752 52 E HN 0.764 nan 8.360 nan 0.000 0.449 53 S N 0.415 116.101 115.700 -0.023 0.000 2.395 53 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 53 S C 2.163 176.748 174.600 -0.024 0.000 1.027 53 S CA 0.575 58.760 58.200 -0.024 0.000 0.965 53 S CB -0.136 63.051 63.200 -0.021 0.000 0.812 53 S HN 0.365 nan 8.310 nan 0.000 0.482 54 A N 2.827 125.638 122.820 -0.016 0.000 1.859 54 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 54 A C 2.469 180.048 177.584 -0.009 0.000 1.242 54 A CA 2.394 54.425 52.037 -0.010 0.000 0.661 54 A CB -1.620 17.375 19.000 -0.008 0.000 0.842 54 A HN 1.092 nan 8.150 nan 0.000 0.455 55 A N -1.398 121.415 122.820 -0.012 0.000 2.251 55 A HA 0.499 4.819 4.320 -0.000 0.000 0.209 55 A C 2.184 179.761 177.584 -0.013 0.000 1.187 55 A CA 1.290 53.323 52.037 -0.007 0.000 0.823 55 A CB -0.713 18.279 19.000 -0.013 0.000 0.846 55 A HN 1.100 nan 8.150 nan 0.000 0.486 56 A N 0.664 123.470 122.820 -0.023 0.000 1.902 56 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 56 A C 1.960 179.519 177.584 -0.042 0.000 1.181 56 A CA 2.011 54.032 52.037 -0.028 0.000 0.623 56 A CB -0.444 18.538 19.000 -0.029 0.000 0.818 56 A HN 0.546 nan 8.150 nan 0.000 0.443 57 N N -0.581 118.078 118.700 -0.067 0.000 2.368 57 N HA 0.116 4.856 4.740 -0.000 0.000 0.178 57 N C 1.642 177.064 175.510 -0.147 0.000 1.021 57 N CA 1.182 54.156 53.050 -0.126 0.000 0.875 57 N CB -0.294 38.084 38.487 -0.181 0.000 1.020 57 N HN 0.277 nan 8.380 nan 0.000 0.433 58 A N -0.290 122.486 122.820 -0.073 0.000 2.194 58 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 58 A C 1.317 178.962 177.584 0.102 0.000 1.162 58 A CA 1.127 53.228 52.037 0.107 0.000 0.674 58 A CB -0.273 18.814 19.000 0.145 0.000 0.789 58 A HN 0.169 nan 8.150 nan 0.000 0.470 59 V N -0.470 119.461 119.914 0.029 0.000 3.176 59 V HA 0.121 4.241 4.120 -0.000 0.000 0.332 59 V C 0.859 176.958 176.094 0.009 0.000 1.414 59 V CA 0.427 62.743 62.300 0.027 0.000 1.133 59 V CB -0.348 31.483 31.823 0.013 0.000 1.088 59 V HN 0.514 nan 8.190 nan 0.000 0.473 60 N N 0.386 119.079 118.700 -0.012 0.000 2.994 60 N HA 0.174 4.914 4.740 -0.000 0.000 0.216 60 N C 1.066 176.563 175.510 -0.022 0.000 1.166 60 N CA 0.382 53.415 53.050 -0.029 0.000 1.155 60 N CB 0.167 38.618 38.487 -0.060 0.000 1.489 60 N HN 0.180 nan 8.380 nan 0.000 0.556 61 N N 0.270 118.923 118.700 -0.078 0.000 2.362 61 N HA 0.072 4.812 4.740 -0.000 0.000 0.211 61 N C -0.295 175.274 175.510 0.099 0.000 1.170 61 N CA 0.361 53.386 53.050 -0.041 0.000 0.828 61 N CB 0.302 38.727 38.487 -0.102 0.000 1.034 61 N HN 0.449 nan 8.380 nan 0.000 0.475 62 H N -0.720 118.349 119.070 -0.001 0.000 3.787 62 H HA 0.050 4.606 4.556 -0.000 0.000 0.262 62 H C -0.939 174.389 175.328 0.001 0.000 1.181 62 H CA -0.661 55.387 56.048 -0.000 0.000 1.159 62 H CB 0.948 30.708 29.762 -0.003 0.000 1.563 62 H HN 0.068 nan 8.280 nan 0.000 0.699 63 D N 1.941 122.410 120.400 0.115 0.000 4.004 63 D HA -0.195 4.445 4.640 -0.000 0.000 0.208 63 D C 0.161 176.496 176.300 0.058 0.000 1.026 63 D CA 0.782 54.820 54.000 0.064 0.000 1.116 63 D CB 0.190 41.017 40.800 0.047 0.000 0.813 63 D HN 0.246 nan 8.370 nan 0.000 0.430 64 M N 0.899 120.528 119.600 0.048 0.000 2.320 64 M HA 0.701 5.181 4.480 -0.000 0.000 0.219 64 M C -0.422 175.896 176.300 0.029 0.000 0.766 64 M CA -0.569 54.754 55.300 0.039 0.000 1.815 64 M CB -0.172 32.448 32.600 0.035 0.000 1.149 64 M HN 0.319 nan 8.290 nan 0.000 0.894 65 L N 0.911 122.149 121.223 0.025 0.000 2.969 65 L HA 0.276 4.616 4.340 -0.000 0.000 0.250 65 L C -0.295 176.586 176.870 0.019 0.000 0.953 65 L CA -0.018 54.836 54.840 0.022 0.000 1.066 65 L CB 0.667 42.742 42.059 0.027 0.000 1.497 65 L HN 0.715 nan 8.230 nan 0.000 0.512 66 E N 2.651 122.858 120.200 0.012 0.000 2.552 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.269 66 E C 0.435 177.044 176.600 0.015 0.000 1.287 66 E CA 1.348 57.752 56.400 0.008 0.000 1.120 66 E CB 0.417 30.119 29.700 0.003 0.000 1.010 66 E HN 0.890 nan 8.360 nan 0.000 0.489 67 D N -0.589 119.818 120.400 0.013 0.000 3.324 67 D HA -0.304 4.336 4.640 -0.000 0.000 0.183 67 D C 1.326 177.645 176.300 0.031 0.000 1.646 67 D CA 2.391 56.401 54.000 0.018 0.000 2.139 67 D CB -0.947 39.862 40.800 0.014 0.000 1.346 67 D HN 0.604 nan 8.370 nan 0.000 0.405 68 R N 1.779 122.304 120.500 0.040 0.000 2.223 68 R HA 0.134 4.474 4.340 -0.000 0.000 0.198 68 R C 1.116 177.479 176.300 0.105 0.000 0.984 68 R CA 0.120 56.260 56.100 0.066 0.000 1.018 68 R CB -1.047 29.290 30.300 0.061 0.000 0.945 68 R HN 0.411 nan 8.270 nan 0.000 0.479 69 L N 4.453 125.714 121.223 0.063 0.000 2.791 69 L HA -0.043 4.297 4.340 -0.000 0.000 0.276 69 L C -0.016 176.863 176.870 0.015 0.000 1.136 69 L CA -0.262 54.589 54.840 0.018 0.000 1.008 69 L CB -0.431 41.604 42.059 -0.040 0.000 1.348 69 L HN 0.175 nan 8.230 nan 0.000 0.476 70 Y N 2.144 122.450 120.300 0.010 0.000 2.357 70 Y HA 0.340 4.890 4.550 -0.000 0.000 0.340 70 Y C 0.223 176.130 175.900 0.013 0.000 1.260 70 Y CA -1.293 56.813 58.100 0.010 0.000 1.425 70 Y CB 0.210 38.675 38.460 0.008 0.000 1.326 70 Y HN 0.078 nan 8.280 nan 0.000 0.580 71 V N 5.370 125.319 119.914 0.058 0.000 2.313 71 V HA 0.075 4.195 4.120 -0.000 0.000 0.252 71 V C 0.902 177.028 176.094 0.053 0.000 1.112 71 V CA -0.444 61.847 62.300 -0.015 0.000 0.984 71 V CB -0.369 31.469 31.823 0.024 0.000 1.157 71 V HN 0.861 nan 8.190 nan 0.000 0.493 72 K N 3.304 123.671 120.400 -0.056 0.000 1.969 72 K HA 0.164 4.484 4.320 -0.000 0.000 0.223 72 K C 0.789 177.433 176.600 0.075 0.000 1.048 72 K CA 1.740 58.081 56.287 0.091 0.000 0.983 72 K CB -0.017 32.491 32.500 0.014 0.000 0.738 72 K HN 0.783 nan 8.250 nan 0.000 0.446 73 A N -1.041 121.800 122.820 0.035 0.000 2.332 73 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 73 A C -1.861 175.748 177.584 0.042 0.000 1.014 73 A CA -0.383 51.677 52.037 0.039 0.000 0.566 73 A CB -0.170 18.854 19.000 0.040 0.000 1.483 73 A HN 0.345 nan 8.150 nan 0.000 0.603 74 A N -1.494 121.359 122.820 0.055 0.000 2.504 74 A HA 0.768 5.088 4.320 -0.000 0.000 0.285 74 A C -1.694 175.966 177.584 0.127 0.000 1.261 74 A CA -0.240 51.852 52.037 0.091 0.000 0.741 74 A CB 0.830 19.882 19.000 0.087 0.000 1.327 74 A HN 1.969 nan 8.150 nan 0.000 0.441 75 Y N 1.742 122.063 120.300 0.034 0.000 2.944 75 Y HA 0.434 4.984 4.550 -0.000 0.000 0.335 75 Y C 0.299 176.225 175.900 0.043 0.000 1.075 75 Y CA -1.413 56.709 58.100 0.036 0.000 1.240 75 Y CB 0.203 38.684 38.460 0.035 0.000 1.167 75 Y HN 0.671 nan 8.280 nan 0.000 0.555 76 V N 2.716 122.736 119.914 0.178 0.000 2.536 76 V HA 0.092 4.212 4.120 -0.000 0.000 0.287 76 V C 0.052 176.326 176.094 0.299 0.000 0.979 76 V CA 0.568 62.969 62.300 0.169 0.000 1.161 76 V CB -0.268 31.590 31.823 0.058 0.000 0.915 76 V HN 0.723 nan 8.190 nan 0.000 0.467 77 D N 2.561 123.144 120.400 0.305 0.000 2.639 77 D HA 0.407 5.047 4.640 -0.000 0.000 0.271 77 D C -0.771 175.614 176.300 0.143 0.000 1.254 77 D CA -0.605 53.562 54.000 0.278 0.000 0.810 77 D CB 2.769 43.758 40.800 0.314 0.000 1.351 77 D HN 0.703 nan 8.370 nan 0.000 0.427 78 E N -0.681 119.583 120.200 0.107 0.000 2.390 78 E HA 0.687 5.037 4.350 -0.000 0.000 0.249 78 E C -0.103 176.485 176.600 -0.019 0.000 0.981 78 E CA -1.069 55.335 56.400 0.007 0.000 0.860 78 E CB 1.804 31.511 29.700 0.011 0.000 1.278 78 E HN 0.441 nan 8.360 nan 0.000 0.416 79 G N 0.013 108.693 108.800 -0.201 0.000 3.183 79 G HA2 0.452 4.412 3.960 -0.000 0.000 0.247 79 G HA3 0.452 4.412 3.960 -0.000 0.000 0.247 79 G C -2.522 172.364 174.900 -0.024 0.000 1.211 79 G CA -0.617 44.350 45.100 -0.222 0.000 0.835 79 G HN 0.367 nan 8.290 nan 0.000 0.604 80 P HA 0.656 nan 4.420 nan 0.000 0.312 80 P C -0.663 176.640 177.300 0.006 0.000 1.308 80 P CA 0.025 63.146 63.100 0.035 0.000 0.743 80 P CB 1.668 33.409 31.700 0.067 0.000 1.364 81 A N -1.198 121.630 122.820 0.014 0.000 2.588 81 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 81 A C -1.882 175.709 177.584 0.012 0.000 1.136 81 A CA -0.536 51.505 52.037 0.006 0.000 0.681 81 A CB 1.214 20.214 19.000 -0.000 0.000 1.282 81 A HN 0.491 nan 8.150 nan 0.000 0.421 82 L N 1.361 122.588 121.223 0.007 0.000 2.376 82 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 82 L C -0.320 176.552 176.870 0.004 0.000 0.987 82 L CA -0.382 54.463 54.840 0.008 0.000 0.828 82 L CB 1.392 43.457 42.059 0.010 0.000 1.249 82 L HN 0.938 nan 8.230 nan 0.000 0.409 83 K N 5.214 125.616 120.400 0.004 0.000 2.270 83 K HA 0.640 4.960 4.320 -0.000 0.000 0.276 83 K C -0.883 175.718 176.600 0.001 0.000 1.023 83 K CA -0.538 55.750 56.287 0.002 0.000 0.955 83 K CB 1.192 33.693 32.500 0.002 0.000 0.975 83 K HN 0.567 nan 8.250 nan 0.000 0.471 84 R N 1.684 122.184 120.500 0.000 0.000 2.678 84 R HA 0.156 4.496 4.340 -0.000 0.000 0.267 84 R C -1.328 174.972 176.300 -0.001 0.000 1.173 84 R CA -0.639 55.461 56.100 -0.000 0.000 1.061 84 R CB 1.850 32.150 30.300 -0.001 0.000 1.262 84 R HN 0.420 nan 8.270 nan 0.000 0.427 85 V N 3.488 123.402 119.914 -0.000 0.000 2.904 85 V HA 0.374 4.494 4.120 -0.000 0.000 0.305 85 V C -0.031 176.063 176.094 -0.001 0.000 1.067 85 V CA -0.728 61.571 62.300 -0.000 0.000 1.044 85 V CB 1.601 33.424 31.823 -0.000 0.000 1.050 85 V HN 0.489 nan 8.190 nan 0.000 0.475 86 L N 5.076 126.299 121.223 -0.001 0.000 2.287 86 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 86 L C -2.342 174.527 176.870 -0.001 0.000 1.022 86 L CA -1.814 53.026 54.840 -0.001 0.000 0.814 86 L CB 1.692 43.750 42.059 -0.001 0.000 1.217 86 L HN 0.456 nan 8.230 nan 0.000 0.420 87 P HA 0.202 nan 4.420 nan 0.000 0.286 87 P C -0.744 176.556 177.300 -0.001 0.000 1.278 87 P CA 0.078 63.178 63.100 -0.001 0.000 0.785 87 P CB 0.457 32.157 31.700 -0.001 0.000 1.269 88 R N -3.474 117.026 120.500 -0.001 0.000 3.387 88 R HA 0.373 4.713 4.340 -0.000 0.000 0.267 88 R C -1.712 174.588 176.300 -0.000 0.000 0.884 88 R CA -0.623 55.476 56.100 -0.001 0.000 0.786 88 R CB -0.535 29.765 30.300 -0.000 0.000 1.570 88 R HN 0.348 nan 8.270 nan 0.000 0.478 89 A N 1.446 124.266 122.820 -0.000 0.000 2.454 89 A HA 0.441 4.761 4.320 -0.000 0.000 0.260 89 A C 0.431 178.015 177.584 -0.000 0.000 1.106 89 A CA 0.524 52.561 52.037 -0.000 0.000 0.780 89 A CB -0.260 18.739 19.000 -0.000 0.000 1.044 89 A HN 0.662 nan 8.150 nan 0.000 0.498 90 R N 1.394 121.894 120.500 -0.000 0.000 3.422 90 R HA -0.186 4.154 4.340 -0.000 0.000 0.267 90 R C 0.859 177.159 176.300 -0.000 0.000 1.074 90 R CA 0.642 56.741 56.100 -0.000 0.000 0.718 90 R CB -2.311 27.989 30.300 -0.000 0.000 1.157 90 R HN 2.288 nan 8.270 nan 0.000 0.440 91 G N 0.921 109.721 108.800 -0.000 0.000 2.357 91 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.282 91 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.282 91 G C 0.496 175.396 174.900 -0.000 0.000 0.910 91 G CA 0.640 45.740 45.100 -0.000 0.000 1.267 91 G HN 0.283 nan 8.290 nan 0.000 0.476 92 R N 0.006 120.506 120.500 -0.000 0.000 2.542 92 R HA 0.723 5.063 4.340 -0.000 0.000 0.227 92 R C 0.789 177.089 176.300 0.000 0.000 1.257 92 R CA -0.188 55.912 56.100 0.000 0.000 1.053 92 R CB -0.133 30.168 30.300 0.000 0.000 1.463 92 R HN 0.738 nan 8.270 nan 0.000 0.550 93 A N 1.676 124.497 122.820 0.000 0.000 2.969 93 A HA 0.258 4.578 4.320 -0.000 0.000 0.328 93 A C -1.096 176.488 177.584 0.000 0.000 1.355 93 A CA -0.442 51.595 52.037 0.000 0.000 1.018 93 A CB -0.337 18.663 19.000 0.001 0.000 1.159 93 A HN 0.318 nan 8.150 nan 0.000 0.505 94 D N 1.830 122.230 120.400 0.000 0.000 2.467 94 D HA 0.512 5.152 4.640 -0.000 0.000 0.220 94 D C -0.191 176.109 176.300 -0.000 0.000 1.103 94 D CA 0.448 54.447 54.000 -0.000 0.000 0.886 94 D CB 0.690 41.490 40.800 -0.000 0.000 1.025 94 D HN 0.454 nan 8.370 nan 0.000 0.514 95 I N 2.355 122.925 120.570 0.000 0.000 2.957 95 I HA 0.613 4.783 4.170 -0.000 0.000 0.310 95 I C 0.423 176.540 176.117 -0.000 0.000 1.063 95 I CA -0.882 60.418 61.300 -0.000 0.000 1.033 95 I CB 1.778 39.778 38.000 0.000 0.000 1.230 95 I HN 0.261 nan 8.210 nan 0.000 0.447 96 I N 0.011 120.580 120.570 -0.000 0.000 2.498 96 I HA 0.401 4.571 4.170 -0.000 0.000 0.315 96 I C -1.590 174.527 176.117 -0.001 0.000 2.278 96 I CA -0.886 60.413 61.300 -0.001 0.000 0.983 96 I CB 0.911 38.910 38.000 -0.002 0.000 1.640 96 I HN 0.566 nan 8.210 nan 0.000 0.590 97 K N 0.743 121.142 120.400 -0.002 0.000 1.679 97 K HA 0.612 4.932 4.320 -0.000 0.000 0.300 97 K C -1.253 175.343 176.600 -0.006 0.000 0.874 97 K CA -0.654 55.632 56.287 -0.003 0.000 0.404 97 K CB 0.102 32.602 32.500 -0.001 0.000 3.194 97 K HN 0.724 nan 8.250 nan 0.000 1.138 98 K N 0.549 120.945 120.400 -0.008 0.000 2.589 98 K HA 0.296 4.616 4.320 -0.000 0.000 0.298 98 K C -1.521 175.066 176.600 -0.021 0.000 1.136 98 K CA -0.279 55.999 56.287 -0.015 0.000 1.020 98 K CB 0.935 33.425 32.500 -0.017 0.000 1.345 98 K HN 0.442 nan 8.250 nan 0.000 0.478 99 R N 2.525 123.010 120.500 -0.026 0.000 2.404 99 R HA 0.063 4.403 4.340 -0.000 0.000 0.315 99 R C 0.703 176.964 176.300 -0.066 0.000 1.032 99 R CA 0.398 56.474 56.100 -0.040 0.000 0.992 99 R CB 0.376 30.657 30.300 -0.032 0.000 0.959 99 R HN 0.655 nan 8.270 nan 0.000 0.428 100 T N -0.693 113.806 114.554 -0.092 0.000 2.833 100 T HA 0.439 4.789 4.350 -0.000 0.000 0.312 100 T C 0.418 174.977 174.700 -0.234 0.000 1.085 100 T CA -0.744 61.272 62.100 -0.142 0.000 0.955 100 T CB 1.063 69.864 68.868 -0.112 0.000 1.353 100 T HN 0.372 nan 8.240 nan 0.000 0.544 101 S N -0.815 114.689 115.700 -0.327 0.000 2.704 101 S HA 0.738 5.208 4.470 -0.000 0.000 0.296 101 S C -1.311 172.976 174.600 -0.521 0.000 1.138 101 S CA -0.855 57.145 58.200 -0.334 0.000 0.875 101 S CB 1.335 64.456 63.200 -0.132 0.000 1.151 101 S HN 0.857 nan 8.310 nan 0.000 0.500 102 H N -0.341 118.739 119.070 0.017 0.000 2.948 102 H HA 0.762 5.318 4.556 -0.000 0.000 0.315 102 H C -0.729 174.613 175.328 0.023 0.000 1.360 102 H CA -0.571 55.479 56.048 0.003 0.000 1.125 102 H CB 1.343 31.084 29.762 -0.035 0.000 1.844 102 H HN 0.726 nan 8.280 nan 0.000 0.529 103 I N -0.511 120.145 120.570 0.142 0.000 1.743 103 I HA 0.131 4.301 4.170 -0.000 0.000 0.317 103 I C -1.313 174.857 176.117 0.088 0.000 2.983 103 I CA -0.164 61.221 61.300 0.142 0.000 0.993 103 I CB 1.359 39.459 38.000 0.167 0.000 2.313 103 I HN 0.697 nan 8.210 nan 0.000 0.692 104 T N 3.023 117.662 114.554 0.140 0.000 2.950 104 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 104 T C -1.099 173.649 174.700 0.080 0.000 1.035 104 T CA -0.635 61.520 62.100 0.092 0.000 1.028 104 T CB 2.084 71.019 68.868 0.112 0.000 1.109 104 T HN 0.352 nan 8.240 nan 0.000 0.514 105 V N 2.977 122.921 119.914 0.050 0.000 2.350 105 V HA 0.606 4.726 4.120 -0.000 0.000 0.285 105 V C -0.472 175.630 176.094 0.012 0.000 1.014 105 V CA -0.671 61.648 62.300 0.031 0.000 0.831 105 V CB 0.246 32.081 31.823 0.021 0.000 1.000 105 V HN 0.769 nan 8.190 nan 0.000 0.433 106 I N 4.439 125.006 120.570 -0.006 0.000 2.680 106 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 106 I C -1.080 174.961 176.117 -0.127 0.000 1.244 106 I CA -0.631 60.642 61.300 -0.045 0.000 1.042 106 I CB 1.967 39.957 38.000 -0.016 0.000 1.277 106 I HN 0.316 nan 8.210 nan 0.000 0.423 107 L N 3.519 124.608 121.223 -0.224 0.000 2.194 107 L HA 1.025 5.365 4.340 -0.000 0.000 0.248 107 L C 0.261 176.749 176.870 -0.638 0.000 1.071 107 L CA -0.860 53.686 54.840 -0.491 0.000 0.901 107 L CB 2.149 44.009 42.059 -0.332 0.000 1.497 107 L HN 0.869 nan 8.230 nan 0.000 0.442 108 G N -1.081 107.045 108.800 -1.124 0.000 2.827 108 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 108 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 108 G C -1.507 173.405 174.900 0.020 0.000 1.362 108 G CA -0.507 44.331 45.100 -0.438 0.000 0.809 108 G HN 0.509 nan 8.290 nan 0.000 0.522 109 E N 1.093 121.441 120.200 0.246 0.000 1.802 109 E HA 0.375 4.725 4.350 -0.000 0.000 0.265 109 E C 0.102 176.849 176.600 0.245 0.000 1.168 109 E CA -0.092 56.419 56.400 0.185 0.000 1.033 109 E CB 0.615 30.381 29.700 0.109 0.000 1.095 109 E HN 0.545 nan 8.360 nan 0.000 0.436 110 K N 0.000 120.575 120.400 0.292 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.413 56.287 0.209 0.000 0.838 110 K CB 0.000 32.547 32.500 0.078 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543