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 1glb_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV SDXXXXXXTI EIIAPLSGEI VNIEDVPDVV FAEKIVGDGI DATA SEQUENCE AIKPTGNKMV APVDGTIGKI FETNHAFSIE SDSGVELFVH FGIDTVELKG DATA SEQUENCE EGFKRIAEEG QRVKVGDTVI EFDLPLLEEK AKSTLTPVVI SNMDEIKELI DATA SEQUENCE KLSGSVTVGE TPVIRIKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.662 174.900 -0.396 0.000 0.946 1 G CA 0.000 44.923 45.100 -0.295 0.000 0.502 2 L N -1.467 119.443 121.223 -0.523 0.000 2.409 2 L HA 0.879 5.220 4.340 0.002 0.000 0.262 2 L C -0.303 176.231 176.870 -0.561 0.000 0.992 2 L CA -0.799 53.803 54.840 -0.398 0.000 0.817 2 L CB 1.114 43.070 42.059 -0.171 0.000 1.350 2 L HN 0.682 nan 8.230 nan 0.000 0.411 3 F N -0.213 119.725 119.950 -0.021 0.000 2.653 3 F HA 0.163 4.691 4.527 0.002 0.000 0.304 3 F C 1.619 177.409 175.800 -0.016 0.000 1.092 3 F CA 0.277 58.266 58.000 -0.017 0.000 1.279 3 F CB 0.397 39.387 39.000 -0.017 0.000 1.044 3 F HN 0.833 nan 8.300 nan 0.000 0.564 4 D N 1.026 121.472 120.400 0.076 0.000 2.219 4 D HA -0.108 4.533 4.640 0.002 0.000 0.205 4 D C 2.404 178.727 176.300 0.037 0.000 0.970 4 D CA 1.370 55.403 54.000 0.054 0.000 0.851 4 D CB 0.246 41.059 40.800 0.022 0.000 0.943 4 D HN 0.217 nan 8.370 nan 0.000 0.488 5 K N -0.369 120.042 120.400 0.019 0.000 2.360 5 K HA -0.008 4.313 4.320 0.002 0.000 0.201 5 K C 0.731 177.351 176.600 0.033 0.000 1.046 5 K CA 0.671 56.966 56.287 0.015 0.000 0.945 5 K CB -0.619 31.878 32.500 -0.004 0.000 0.750 5 K HN 0.097 nan 8.250 nan 0.000 0.464 6 L N 1.690 122.951 121.223 0.065 0.000 2.305 6 L HA 0.358 4.699 4.340 0.002 0.000 0.281 6 L C 0.835 177.740 176.870 0.058 0.000 1.085 6 L CA -0.784 54.103 54.840 0.078 0.000 0.813 6 L CB 0.642 42.789 42.059 0.147 0.000 1.157 6 L HN 0.404 nan 8.230 nan 0.000 0.436 7 K N 2.138 122.561 120.400 0.039 0.000 2.448 7 K HA 0.434 4.755 4.320 0.002 0.000 0.278 7 K C 0.455 177.068 176.600 0.021 0.000 1.009 7 K CA 0.103 56.406 56.287 0.026 0.000 0.995 7 K CB -0.434 32.077 32.500 0.018 0.000 0.917 7 K HN 0.799 nan 8.250 nan 0.000 0.481 8 S N 1.063 116.772 115.700 0.015 0.000 2.654 8 S HA 0.583 5.054 4.470 0.002 0.000 0.283 8 S C -0.036 174.563 174.600 -0.002 0.000 1.180 8 S CA -0.927 57.275 58.200 0.003 0.000 1.021 8 S CB 1.158 64.360 63.200 0.004 0.000 1.018 8 S HN 0.701 nan 8.310 nan 0.000 0.532 9 L N 2.568 123.785 121.223 -0.011 0.000 2.500 9 L HA 0.381 4.722 4.340 0.002 0.000 0.272 9 L C -0.321 176.544 176.870 -0.007 0.000 1.149 9 L CA 0.220 55.053 54.840 -0.011 0.000 0.897 9 L CB 0.556 42.603 42.059 -0.019 0.000 1.178 9 L HN 0.666 nan 8.230 nan 0.000 0.473 10 V N 6.511 126.423 119.914 -0.003 0.000 2.398 10 V HA 0.756 4.877 4.120 0.002 0.000 0.286 10 V C 0.246 176.341 176.094 0.001 0.000 1.026 10 V CA 0.149 62.450 62.300 0.000 0.000 0.868 10 V CB 0.599 32.424 31.823 0.003 0.000 0.982 10 V HN 1.274 nan 8.190 nan 0.000 0.443 11 S N 3.389 119.090 115.700 0.002 0.000 3.232 11 S HA 0.348 4.820 4.470 0.002 0.000 0.706 11 S C 0.013 174.614 174.600 0.001 0.000 0.765 11 S CA 1.579 59.781 58.200 0.003 0.000 1.402 11 S CB -1.857 61.346 63.200 0.005 0.000 1.062 11 S HN 2.398 nan 8.310 nan 0.000 0.744 20 I N 3.826 124.400 120.570 0.007 0.000 2.412 20 I HA 0.542 4.714 4.170 0.002 0.000 0.296 20 I C 0.494 176.616 176.117 0.007 0.000 0.987 20 I CA -0.876 60.429 61.300 0.008 0.000 1.180 20 I CB 1.872 39.878 38.000 0.010 0.000 1.340 20 I HN 0.591 nan 8.210 nan 0.000 0.455 21 E N 5.173 125.378 120.200 0.009 0.000 2.227 21 E HA 0.560 4.911 4.350 0.002 0.000 0.268 21 E C -1.058 175.548 176.600 0.010 0.000 0.990 21 E CA -0.804 55.601 56.400 0.008 0.000 0.856 21 E CB 2.185 31.889 29.700 0.008 0.000 1.159 21 E HN 0.306 nan 8.360 nan 0.000 0.401 22 I N 3.340 123.915 120.570 0.007 0.000 2.439 22 I HA 0.261 4.432 4.170 0.002 0.000 0.283 22 I C -0.540 175.582 176.117 0.008 0.000 1.023 22 I CA -0.710 60.595 61.300 0.008 0.000 1.100 22 I CB 0.671 38.671 38.000 -0.000 0.000 1.238 22 I HN 0.391 nan 8.210 nan 0.000 0.445 23 I N 4.144 124.724 120.570 0.016 0.000 2.472 23 I HA 0.287 4.458 4.170 0.002 0.000 0.290 23 I C 1.176 177.307 176.117 0.022 0.000 1.016 23 I CA -0.694 60.617 61.300 0.018 0.000 1.348 23 I CB 1.130 39.145 38.000 0.025 0.000 1.417 23 I HN 0.611 nan 8.210 nan 0.000 0.521 24 A N 9.379 132.210 122.820 0.017 0.000 2.550 24 A HA 0.097 4.418 4.320 0.002 0.000 0.263 24 A C -1.071 176.540 177.584 0.044 0.000 1.065 24 A CA -0.502 51.546 52.037 0.019 0.000 0.786 24 A CB -0.716 18.293 19.000 0.015 0.000 0.985 24 A HN 0.661 nan 8.150 nan 0.000 0.518 25 P HA -0.027 nan 4.420 nan 0.000 0.222 25 P C -0.141 177.232 177.300 0.121 0.000 1.147 25 P CA 1.042 64.207 63.100 0.109 0.000 0.790 25 P CB 0.005 31.766 31.700 0.101 0.000 0.780 26 L N -2.056 119.216 121.223 0.082 0.000 2.479 26 L HA 0.345 4.686 4.340 0.002 0.000 0.255 26 L C -0.126 176.784 176.870 0.067 0.000 1.026 26 L CA -0.689 54.218 54.840 0.112 0.000 0.842 26 L CB 1.757 43.886 42.059 0.117 0.000 1.444 26 L HN -0.413 nan 8.230 nan 0.000 0.409 27 S N -0.181 115.569 115.700 0.083 0.000 2.508 27 S HA 0.931 5.402 4.470 0.002 0.000 0.284 27 S C 0.133 174.758 174.600 0.042 0.000 1.192 27 S CA 0.002 58.230 58.200 0.047 0.000 1.070 27 S CB 1.450 64.674 63.200 0.040 0.000 1.004 27 S HN 1.067 nan 8.310 nan 0.000 0.493 28 G N 1.582 110.390 108.800 0.015 0.000 2.344 28 G HA2 0.363 4.324 3.960 0.002 0.000 0.282 28 G HA3 0.363 4.324 3.960 0.002 0.000 0.282 28 G C -1.978 172.915 174.900 -0.013 0.000 1.281 28 G CA -0.787 44.314 45.100 0.002 0.000 0.877 28 G HN 0.530 nan 8.290 nan 0.000 0.494 29 E N -0.316 119.870 120.200 -0.022 0.000 2.204 29 E HA 0.657 5.008 4.350 0.002 0.000 0.276 29 E C 0.407 176.984 176.600 -0.038 0.000 0.974 29 E CA -0.646 55.739 56.400 -0.025 0.000 0.815 29 E CB 1.197 30.884 29.700 -0.022 0.000 1.119 29 E HN 0.447 nan 8.360 nan 0.000 0.393 30 I N 2.999 123.548 120.570 -0.035 0.000 2.638 30 I HA 0.174 4.346 4.170 0.002 0.000 0.286 30 I C -0.291 175.801 176.117 -0.042 0.000 1.088 30 I CA -0.392 60.882 61.300 -0.043 0.000 1.397 30 I CB 0.772 38.752 38.000 -0.034 0.000 1.414 30 I HN 0.213 nan 8.210 nan 0.000 0.566 31 V N 4.761 124.644 119.914 -0.052 0.000 2.962 31 V HA 0.247 4.368 4.120 0.002 0.000 0.313 31 V C -0.268 175.798 176.094 -0.046 0.000 1.099 31 V CA -0.991 61.280 62.300 -0.048 0.000 0.971 31 V CB 2.258 34.044 31.823 -0.061 0.000 1.028 31 V HN 0.709 nan 8.190 nan 0.000 0.430 32 N N 0.984 119.664 118.700 -0.033 0.000 2.518 32 N HA 0.181 4.922 4.740 0.002 0.000 0.266 32 N C 0.926 176.419 175.510 -0.029 0.000 1.196 32 N CA -0.403 52.632 53.050 -0.025 0.000 0.947 32 N CB 1.192 39.671 38.487 -0.013 0.000 1.098 32 N HN 0.724 nan 8.380 nan 0.000 0.450 33 I N 2.049 122.605 120.570 -0.022 0.000 2.226 33 I HA -0.244 3.927 4.170 0.002 0.000 0.245 33 I C 2.105 178.233 176.117 0.019 0.000 1.100 33 I CA 1.445 62.737 61.300 -0.013 0.000 1.374 33 I CB -0.176 37.831 38.000 0.012 0.000 1.057 33 I HN 0.636 nan 8.210 nan 0.000 0.413 34 E N -0.647 119.565 120.200 0.020 0.000 2.515 34 E HA -0.194 4.157 4.350 0.002 0.000 0.201 34 E C 0.542 177.153 176.600 0.018 0.000 1.071 34 E CA 0.793 57.209 56.400 0.026 0.000 0.880 34 E CB -0.621 29.090 29.700 0.019 0.000 0.828 34 E HN 0.574 nan 8.360 nan 0.000 0.540 35 D N 1.179 121.583 120.400 0.006 0.000 2.388 35 D HA 0.111 4.752 4.640 0.002 0.000 0.221 35 D C -0.322 175.979 176.300 0.001 0.000 1.133 35 D CA -0.022 53.979 54.000 0.002 0.000 0.831 35 D CB 0.895 41.690 40.800 -0.009 0.000 0.962 35 D HN -0.020 nan 8.370 nan 0.000 0.502 36 V N 3.158 123.078 119.914 0.011 0.000 2.465 36 V HA 0.173 4.294 4.120 0.002 0.000 0.279 36 V C -1.850 174.278 176.094 0.057 0.000 1.045 36 V CA -1.327 60.982 62.300 0.016 0.000 0.938 36 V CB 1.523 33.345 31.823 -0.002 0.000 0.986 36 V HN -0.010 nan 8.190 nan 0.000 0.467 37 P HA 0.223 nan 4.420 nan 0.000 0.230 37 P C -0.696 176.660 177.300 0.092 0.000 1.791 37 P CA 0.377 63.515 63.100 0.063 0.000 1.020 37 P CB 0.187 31.916 31.700 0.048 0.000 1.977 38 D N 1.306 121.775 120.400 0.115 0.000 2.400 38 D HA -0.030 4.611 4.640 0.002 0.000 0.197 38 D C 1.058 177.413 176.300 0.092 0.000 1.295 38 D CA -0.344 53.725 54.000 0.115 0.000 0.878 38 D CB 1.633 42.554 40.800 0.202 0.000 1.659 38 D HN -0.225 nan 8.370 nan 0.000 0.546 39 V N 2.645 122.575 119.914 0.027 0.000 2.439 39 V HA -0.268 3.853 4.120 0.002 0.000 0.253 39 V C 2.433 178.503 176.094 -0.040 0.000 1.074 39 V CA 2.241 64.541 62.300 -0.000 0.000 1.076 39 V CB -0.890 30.925 31.823 -0.013 0.000 0.664 39 V HN 0.675 nan 8.190 nan 0.000 0.461 40 V N -4.281 115.550 119.914 -0.137 0.000 3.129 40 V HA 0.030 4.151 4.120 0.002 0.000 0.259 40 V C 1.999 177.960 176.094 -0.222 0.000 1.116 40 V CA 1.216 63.380 62.300 -0.227 0.000 1.127 40 V CB -0.707 30.897 31.823 -0.366 0.000 0.742 40 V HN 0.325 nan 8.190 nan 0.000 0.474 41 F N 1.607 121.548 119.950 -0.015 0.000 2.298 41 F HA 0.540 5.068 4.527 0.001 0.000 0.282 41 F C 2.717 178.510 175.800 -0.012 0.000 1.045 41 F CA 0.781 58.773 58.000 -0.013 0.000 1.280 41 F CB -1.265 37.722 39.000 -0.021 0.000 1.114 41 F HN 0.140 nan 8.300 nan 0.000 0.546 42 A N -0.234 122.697 122.820 0.186 0.000 2.093 42 A HA -0.212 4.109 4.320 0.002 0.000 0.222 42 A C 1.490 179.108 177.584 0.057 0.000 1.162 42 A CA 2.078 54.172 52.037 0.095 0.000 0.655 42 A CB -0.798 18.244 19.000 0.070 0.000 0.805 42 A HN 0.543 nan 8.150 nan 0.000 0.461 43 E N -1.782 118.444 120.200 0.043 0.000 2.693 43 E HA 0.216 4.567 4.350 0.002 0.000 0.214 43 E C -0.495 176.115 176.600 0.016 0.000 0.990 43 E CA -0.302 56.111 56.400 0.021 0.000 1.047 43 E CB 0.387 30.089 29.700 0.004 0.000 1.039 43 E HN 0.484 nan 8.360 nan 0.000 0.475 44 K N -0.124 120.299 120.400 0.037 0.000 3.020 44 K HA -0.245 4.076 4.320 0.002 0.000 0.266 44 K C 0.700 177.302 176.600 0.003 0.000 1.067 44 K CA 0.469 56.778 56.287 0.036 0.000 0.780 44 K CB -1.828 30.690 32.500 0.031 0.000 1.220 44 K HN 0.293 nan 8.250 nan 0.000 0.483 45 I N -1.019 119.532 120.570 -0.031 0.000 2.202 45 I HA -0.226 3.945 4.170 0.002 0.000 0.242 45 I C 2.169 178.244 176.117 -0.071 0.000 1.091 45 I CA 1.515 62.781 61.300 -0.057 0.000 1.368 45 I CB -0.172 37.777 38.000 -0.085 0.000 1.058 45 I HN 0.261 nan 8.210 nan 0.000 0.410 46 V N -0.196 119.658 119.914 -0.100 0.000 3.235 46 V HA 0.333 4.454 4.120 0.002 0.000 0.259 46 V C 0.718 176.804 176.094 -0.014 0.000 1.133 46 V CA 1.133 63.372 62.300 -0.102 0.000 1.128 46 V CB -0.006 31.690 31.823 -0.210 0.000 0.757 46 V HN 0.538 nan 8.190 nan 0.000 0.469 47 G N -0.786 108.037 108.800 0.039 0.000 2.313 47 G HA2 0.331 4.293 3.960 0.002 0.000 0.296 47 G HA3 0.331 4.293 3.960 0.002 0.000 0.296 47 G C -2.279 172.671 174.900 0.084 0.000 1.356 47 G CA -0.131 45.008 45.100 0.064 0.000 0.833 47 G HN 0.104 nan 8.290 nan 0.000 0.552 48 D N -1.178 119.260 120.400 0.064 0.000 2.457 48 D HA 0.815 5.456 4.640 0.002 0.000 0.240 48 D C 0.600 176.926 176.300 0.043 0.000 1.041 48 D CA 0.925 54.957 54.000 0.054 0.000 0.861 48 D CB 1.869 42.688 40.800 0.031 0.000 1.394 48 D HN 1.287 nan 8.370 nan 0.000 0.473 49 G N 0.745 109.562 108.800 0.028 0.000 2.600 49 G HA2 0.393 4.354 3.960 0.002 0.000 0.103 49 G HA3 0.393 4.354 3.960 0.002 0.000 0.103 49 G C -1.383 173.507 174.900 -0.016 0.000 1.090 49 G CA 0.062 45.164 45.100 0.003 0.000 1.090 49 G HN 0.713 nan 8.290 nan 0.000 0.500 50 I N -1.748 118.794 120.570 -0.047 0.000 3.279 50 I HA 0.963 5.134 4.170 0.002 0.000 0.315 50 I C 0.028 176.076 176.117 -0.115 0.000 1.187 50 I CA -1.073 60.189 61.300 -0.064 0.000 0.953 50 I CB 1.607 39.576 38.000 -0.051 0.000 1.279 50 I HN 1.229 nan 8.210 nan 0.000 0.465 51 A N 2.164 124.909 122.820 -0.125 0.000 2.288 51 A HA 0.946 5.267 4.320 0.002 0.000 0.328 51 A C -0.762 176.734 177.584 -0.146 0.000 1.123 51 A CA -0.712 51.218 52.037 -0.178 0.000 0.861 51 A CB 0.966 19.852 19.000 -0.190 0.000 1.272 51 A HN 0.694 nan 8.150 nan 0.000 0.490 52 I N 0.626 121.090 120.570 -0.177 0.000 2.478 52 I HA 0.249 4.420 4.170 0.002 0.000 0.287 52 I C -0.385 175.626 176.117 -0.177 0.000 1.042 52 I CA -0.615 60.599 61.300 -0.143 0.000 1.067 52 I CB 2.134 40.062 38.000 -0.122 0.000 1.233 52 I HN 0.711 nan 8.210 nan 0.000 0.431 53 K N 9.565 129.887 120.400 -0.129 0.000 2.278 53 K HA 0.282 4.603 4.320 0.002 0.000 0.289 53 K C -2.360 174.181 176.600 -0.097 0.000 1.080 53 K CA -1.101 55.111 56.287 -0.124 0.000 0.934 53 K CB 0.434 32.889 32.500 -0.076 0.000 1.093 53 K HN 0.146 nan 8.250 nan 0.000 0.459 54 P HA 0.064 nan 4.420 nan 0.000 0.274 54 P C -0.278 177.070 177.300 0.080 0.000 1.231 54 P CA -0.343 62.750 63.100 -0.013 0.000 0.790 54 P CB 1.558 33.217 31.700 -0.067 0.000 0.951 55 T N -2.071 112.558 114.554 0.125 0.000 2.958 55 T HA 0.403 4.754 4.350 0.002 0.000 0.256 55 T C 0.696 175.464 174.700 0.115 0.000 0.983 55 T CA 0.013 62.173 62.100 0.101 0.000 0.924 55 T CB -0.108 68.790 68.868 0.050 0.000 1.136 55 T HN 0.591 nan 8.240 nan 0.000 0.506 56 G N 0.561 109.438 108.800 0.129 0.000 2.753 56 G HA2 0.431 4.392 3.960 0.002 0.000 0.297 56 G HA3 0.431 4.392 3.960 0.002 0.000 0.297 56 G C -0.303 174.420 174.900 -0.295 0.000 1.430 56 G CA -0.847 44.245 45.100 -0.014 0.000 1.040 56 G HN -0.096 nan 8.290 nan 0.000 0.530 57 N N -0.252 118.110 118.700 -0.564 0.000 2.645 57 N HA -0.197 4.544 4.740 0.002 0.000 0.214 57 N C 0.576 175.420 175.510 -1.109 0.000 1.045 57 N CA 1.730 54.141 53.050 -1.065 0.000 0.967 57 N CB -0.325 37.889 38.487 -0.455 0.000 0.968 57 N HN 0.843 nan 8.380 nan 0.000 0.470 58 K N -1.668 118.327 120.400 -0.675 0.000 2.527 58 K HA 0.488 4.809 4.320 0.002 0.000 0.260 58 K C -0.974 175.731 176.600 0.174 0.000 0.937 58 K CA -0.776 55.392 56.287 -0.197 0.000 0.826 58 K CB 1.504 33.947 32.500 -0.094 0.000 1.359 58 K HN -0.206 nan 8.250 nan 0.000 0.434 59 M N 2.461 122.241 119.600 0.300 0.000 2.336 59 M HA 0.409 4.890 4.480 0.002 0.000 0.342 59 M C -0.864 175.497 176.300 0.102 0.000 1.128 59 M CA -1.081 54.384 55.300 0.275 0.000 1.016 59 M CB 2.073 34.869 32.600 0.326 0.000 1.665 59 M HN 0.466 nan 8.290 nan 0.000 0.445 60 V N 1.551 121.539 119.914 0.123 0.000 3.103 60 V HA 0.733 4.854 4.120 0.002 0.000 0.318 60 V C -0.414 175.768 176.094 0.147 0.000 1.114 60 V CA -0.894 61.449 62.300 0.072 0.000 1.020 60 V CB 2.275 34.143 31.823 0.074 0.000 1.085 60 V HN 0.927 nan 8.190 nan 0.000 0.446 61 A N 3.587 126.471 122.820 0.108 0.000 2.404 61 A HA 0.529 4.850 4.320 0.002 0.000 0.273 61 A C -2.015 175.670 177.584 0.169 0.000 1.144 61 A CA -0.935 51.222 52.037 0.200 0.000 0.806 61 A CB 0.179 19.254 19.000 0.125 0.000 1.080 61 A HN 0.680 nan 8.150 nan 0.000 0.509 62 P HA 0.069 nan 4.420 nan 0.000 0.235 62 P C 0.178 177.516 177.300 0.063 0.000 1.177 62 P CA 0.953 64.111 63.100 0.097 0.000 0.785 62 P CB -0.025 31.711 31.700 0.060 0.000 0.885 63 V N -5.248 114.710 119.914 0.072 0.000 3.103 63 V HA 0.534 4.655 4.120 0.002 0.000 0.311 63 V C -1.449 174.682 176.094 0.061 0.000 1.322 63 V CA -1.141 61.192 62.300 0.054 0.000 1.063 63 V CB 1.654 33.502 31.823 0.043 0.000 1.090 63 V HN -0.323 nan 8.190 nan 0.000 0.462 64 D N 0.834 121.263 120.400 0.048 0.000 2.329 64 D HA 0.668 5.309 4.640 0.002 0.000 0.232 64 D C 0.145 176.475 176.300 0.050 0.000 1.088 64 D CA 0.717 54.745 54.000 0.047 0.000 0.835 64 D CB 1.653 42.474 40.800 0.035 0.000 1.078 64 D HN 1.156 nan 8.370 nan 0.000 0.495 65 G N 1.365 110.201 108.800 0.060 0.000 2.512 65 G HA2 0.312 4.273 3.960 0.002 0.000 0.186 65 G HA3 0.312 4.273 3.960 0.002 0.000 0.186 65 G C -1.223 173.718 174.900 0.068 0.000 1.189 65 G CA -0.363 44.773 45.100 0.059 0.000 0.994 65 G HN 0.296 nan 8.290 nan 0.000 0.506 66 T N 0.937 115.537 114.554 0.076 0.000 2.861 66 T HA 0.600 4.951 4.350 0.002 0.000 0.287 66 T C 0.102 174.870 174.700 0.113 0.000 1.003 66 T CA -0.213 61.935 62.100 0.081 0.000 0.977 66 T CB 1.623 70.529 68.868 0.063 0.000 0.996 66 T HN 0.476 nan 8.240 nan 0.000 0.448 67 I N 1.787 122.435 120.570 0.130 0.000 2.779 67 I HA 0.356 4.527 4.170 0.002 0.000 0.285 67 I C 1.398 177.609 176.117 0.156 0.000 1.134 67 I CA 0.261 61.675 61.300 0.189 0.000 1.398 67 I CB 0.821 38.923 38.000 0.170 0.000 1.404 67 I HN 0.877 nan 8.210 nan 0.000 0.587 68 G N 4.567 113.480 108.800 0.188 0.000 2.613 68 G HA2 0.230 4.191 3.960 0.002 0.000 0.218 68 G HA3 0.230 4.191 3.960 0.002 0.000 0.218 68 G C -0.015 174.979 174.900 0.158 0.000 1.508 68 G CA -0.113 45.074 45.100 0.144 0.000 0.788 68 G HN 0.471 nan 8.290 nan 0.000 0.603 69 K N 0.425 120.960 120.400 0.225 0.000 2.413 69 K HA 0.540 4.861 4.320 0.002 0.000 0.257 69 K C -1.578 175.265 176.600 0.404 0.000 0.946 69 K CA -0.484 55.952 56.287 0.249 0.000 0.823 69 K CB 2.490 35.112 32.500 0.203 0.000 1.109 69 K HN 0.090 nan 8.250 nan 0.000 0.427 70 I N 3.430 124.197 120.570 0.329 0.000 2.353 70 I HA 0.242 4.413 4.170 0.002 0.000 0.293 70 I C -0.020 176.367 176.117 0.450 0.000 0.992 70 I CA -0.473 61.052 61.300 0.375 0.000 1.268 70 I CB 0.411 38.533 38.000 0.203 0.000 1.387 70 I HN 0.343 nan 8.210 nan 0.000 0.478 71 F N 3.294 123.331 119.950 0.145 0.000 2.440 71 F HA 0.087 4.615 4.527 0.002 0.000 0.323 71 F C 1.848 177.722 175.800 0.123 0.000 1.192 71 F CA -0.631 57.466 58.000 0.162 0.000 1.252 71 F CB 0.296 39.453 39.000 0.262 0.000 1.214 71 F HN 0.646 nan 8.300 nan 0.000 0.578 72 E N -1.464 118.874 120.200 0.229 0.000 2.347 72 E HA -0.116 4.235 4.350 0.002 0.000 0.196 72 E C 1.055 177.727 176.600 0.120 0.000 1.008 72 E CA 1.315 57.797 56.400 0.137 0.000 0.852 72 E CB -0.470 29.277 29.700 0.078 0.000 0.783 72 E HN 0.679 nan 8.360 nan 0.000 0.505 73 T N -1.538 113.095 114.554 0.131 0.000 3.129 73 T HA 0.093 4.444 4.350 0.002 0.000 0.251 73 T C 0.151 174.853 174.700 0.002 0.000 1.117 73 T CA 0.279 62.384 62.100 0.010 0.000 1.034 73 T CB -0.621 68.116 68.868 -0.219 0.000 0.968 73 T HN 0.375 nan 8.240 nan 0.000 0.526 74 N N 1.468 120.234 118.700 0.110 0.000 2.714 74 N HA -0.222 4.519 4.740 0.002 0.000 0.250 74 N C 0.572 175.872 175.510 -0.349 0.000 1.117 74 N CA 0.958 54.014 53.050 0.010 0.000 0.719 74 N CB -1.364 37.177 38.487 0.090 0.000 1.081 74 N HN 0.794 nan 8.380 nan 0.000 0.557 75 H N -1.679 116.936 119.070 -0.759 0.000 2.622 75 H HA 0.715 5.272 4.556 0.002 0.000 0.269 75 H C 0.392 175.312 175.328 -0.680 0.000 0.977 75 H CA 0.519 55.816 56.048 -1.252 0.000 1.179 75 H CB 0.372 29.409 29.762 -1.209 0.000 1.458 75 H HN 0.359 nan 8.280 nan 0.000 0.531 76 A N 0.651 123.006 122.820 -0.774 0.000 2.589 76 A HA 0.547 4.869 4.320 0.002 0.000 0.296 76 A C -1.650 175.779 177.584 -0.259 0.000 1.062 76 A CA -0.716 50.863 52.037 -0.762 0.000 0.686 76 A CB 1.426 19.585 19.000 -1.400 0.000 1.282 76 A HN 0.283 nan 8.150 nan 0.000 0.404 77 F N 0.084 119.857 119.950 -0.295 0.000 2.629 77 F HA 0.893 5.421 4.527 0.002 0.000 0.316 77 F C -0.146 175.746 175.800 0.153 0.000 1.081 77 F CA -0.919 57.096 58.000 0.025 0.000 0.954 77 F CB 1.487 40.504 39.000 0.027 0.000 1.337 77 F HN 0.758 nan 8.300 nan 0.000 0.474 78 S N 2.815 118.658 115.700 0.240 0.000 2.503 78 S HA 0.851 5.322 4.470 0.002 0.000 0.301 78 S C -1.081 173.591 174.600 0.120 0.000 1.087 78 S CA -0.599 57.697 58.200 0.159 0.000 1.042 78 S CB 1.687 65.051 63.200 0.273 0.000 1.043 78 S HN 1.137 nan 8.310 nan 0.000 0.489 79 I N 0.612 121.209 120.570 0.044 0.000 2.994 79 I HA 0.558 4.729 4.170 0.002 0.000 0.306 79 I C -1.567 174.590 176.117 0.066 0.000 1.195 79 I CA -0.683 60.679 61.300 0.102 0.000 1.001 79 I CB 2.241 40.336 38.000 0.158 0.000 1.244 79 I HN 0.930 nan 8.210 nan 0.000 0.437 80 E N 4.384 124.626 120.200 0.071 0.000 2.267 80 E HA 0.283 4.634 4.350 0.002 0.000 0.248 80 E C -0.804 175.824 176.600 0.047 0.000 0.899 80 E CA -0.570 55.861 56.400 0.051 0.000 0.764 80 E CB 1.199 30.927 29.700 0.047 0.000 1.227 80 E HN 0.660 nan 8.360 nan 0.000 0.421 81 S N 3.195 118.919 115.700 0.040 0.000 2.558 81 S HA -0.041 4.430 4.470 0.002 0.000 0.287 81 S C 0.749 175.367 174.600 0.031 0.000 1.321 81 S CA -0.130 58.092 58.200 0.036 0.000 1.048 81 S CB 0.767 63.985 63.200 0.030 0.000 0.844 81 S HN 0.538 nan 8.310 nan 0.000 0.512 82 D N 1.686 122.104 120.400 0.029 0.000 2.351 82 D HA -0.081 4.560 4.640 0.002 0.000 0.216 82 D C 1.149 177.461 176.300 0.020 0.000 0.968 82 D CA 1.221 55.236 54.000 0.024 0.000 0.899 82 D CB -0.434 40.380 40.800 0.022 0.000 0.907 82 D HN 0.723 nan 8.370 nan 0.000 0.514 83 S N -0.177 115.535 115.700 0.019 0.000 2.677 83 S HA 0.384 4.855 4.470 0.002 0.000 0.246 83 S C 1.374 175.984 174.600 0.015 0.000 1.005 83 S CA -0.098 58.112 58.200 0.016 0.000 1.062 83 S CB -0.079 63.130 63.200 0.015 0.000 0.778 83 S HN 0.264 nan 8.310 nan 0.000 0.461 84 G N 0.589 109.399 108.800 0.017 0.000 2.356 84 G HA2 -0.211 3.750 3.960 0.002 0.000 0.296 84 G HA3 -0.211 3.750 3.960 0.002 0.000 0.296 84 G C -0.139 174.771 174.900 0.016 0.000 1.022 84 G CA 0.323 45.433 45.100 0.016 0.000 0.961 84 G HN 0.760 nan 8.290 nan 0.000 0.510 85 V N -0.482 119.444 119.914 0.019 0.000 2.495 85 V HA 0.474 4.595 4.120 0.002 0.000 0.298 85 V C 0.162 176.270 176.094 0.022 0.000 1.031 85 V CA -0.823 61.487 62.300 0.018 0.000 0.871 85 V CB 2.016 33.849 31.823 0.016 0.000 0.988 85 V HN 0.401 nan 8.190 nan 0.000 0.432 86 E N 4.409 124.623 120.200 0.023 0.000 2.081 86 E HA 0.468 4.819 4.350 0.002 0.000 0.281 86 E C -1.052 175.570 176.600 0.035 0.000 0.986 86 E CA -0.372 56.046 56.400 0.030 0.000 0.796 86 E CB 0.808 30.524 29.700 0.027 0.000 1.085 86 E HN 0.364 nan 8.360 nan 0.000 0.398 87 L N 3.637 124.874 121.223 0.024 0.000 2.344 87 L HA 0.541 4.882 4.340 0.002 0.000 0.272 87 L C -0.538 176.351 176.870 0.031 0.000 1.035 87 L CA -0.704 54.142 54.840 0.009 0.000 0.807 87 L CB 0.711 42.740 42.059 -0.049 0.000 1.237 87 L HN 0.538 nan 8.230 nan 0.000 0.442 88 F N 1.892 121.752 119.950 -0.151 0.000 2.562 88 F HA 0.599 5.127 4.527 0.002 0.000 0.319 88 F C -0.989 174.671 175.800 -0.234 0.000 1.154 88 F CA -0.791 57.097 58.000 -0.186 0.000 0.931 88 F CB 1.544 40.515 39.000 -0.047 0.000 1.198 88 F HN 0.058 nan 8.300 nan 0.000 0.444 89 V N 6.330 125.686 119.914 -0.930 0.000 2.417 89 V HA 0.391 4.512 4.120 0.002 0.000 0.291 89 V C -0.950 174.592 176.094 -0.921 0.000 1.024 89 V CA -0.604 61.220 62.300 -0.793 0.000 0.861 89 V CB 1.464 32.922 31.823 -0.608 0.000 0.985 89 V HN 0.799 nan 8.190 nan 0.000 0.436 90 H N 5.306 123.867 119.070 -0.849 0.000 3.078 90 H HA 0.316 4.873 4.556 0.002 0.000 0.319 90 H C -1.460 173.624 175.328 -0.407 0.000 0.995 90 H CA -0.689 54.909 56.048 -0.750 0.000 1.417 90 H CB 1.253 30.545 29.762 -0.783 0.000 1.598 90 H HN 0.555 nan 8.280 nan 0.000 0.515 91 F N 4.988 124.554 119.950 -0.641 0.000 2.578 91 F HA 0.339 4.867 4.527 0.001 0.000 0.381 91 F C 1.180 176.794 175.800 -0.311 0.000 1.069 91 F CA 1.876 59.637 58.000 -0.398 0.000 1.231 91 F CB -0.074 38.757 39.000 -0.281 0.000 1.086 91 F HN 0.947 nan 8.300 nan 0.000 0.564 92 G N 5.537 114.294 108.800 -0.072 0.000 2.641 92 G HA2 -0.201 3.760 3.960 0.002 0.000 0.254 92 G HA3 -0.201 3.760 3.960 0.002 0.000 0.254 92 G C -0.942 174.101 174.900 0.238 0.000 1.315 92 G CA -0.028 45.133 45.100 0.102 0.000 0.907 92 G HN 1.508 nan 8.290 nan 0.000 0.572 93 I N -4.308 116.421 120.570 0.264 0.000 2.647 93 I HA 0.741 4.912 4.170 0.002 0.000 0.295 93 I C -0.226 176.064 176.117 0.288 0.000 1.078 93 I CA -0.318 61.185 61.300 0.339 0.000 1.048 93 I CB 2.331 40.472 38.000 0.235 0.000 1.239 93 I HN 0.641 nan 8.210 nan 0.000 0.421 94 D N 3.669 124.258 120.400 0.315 0.000 2.697 94 D HA -0.157 4.484 4.640 0.002 0.000 0.235 94 D C 0.681 177.100 176.300 0.199 0.000 1.167 94 D CA 1.355 55.494 54.000 0.231 0.000 0.656 94 D CB -0.690 40.200 40.800 0.150 0.000 1.025 94 D HN 0.923 nan 8.370 nan 0.000 0.419 95 T N -2.082 112.625 114.554 0.256 0.000 3.065 95 T HA 0.033 4.384 4.350 0.002 0.000 0.252 95 T C 2.179 176.839 174.700 -0.066 0.000 1.099 95 T CA 0.609 62.796 62.100 0.146 0.000 1.063 95 T CB 0.352 69.353 68.868 0.222 0.000 0.948 95 T HN 0.317 nan 8.240 nan 0.000 0.506 96 V N 1.937 121.799 119.914 -0.086 0.000 3.078 96 V HA -0.160 3.961 4.120 0.002 0.000 0.265 96 V C 2.376 178.437 176.094 -0.056 0.000 1.122 96 V CA 1.460 63.652 62.300 -0.179 0.000 1.141 96 V CB -1.201 30.616 31.823 -0.010 0.000 0.735 96 V HN 0.658 nan 8.190 nan 0.000 0.498 97 E N 1.634 121.836 120.200 0.004 0.000 2.150 97 E HA -0.157 4.194 4.350 0.002 0.000 0.193 97 E C 1.983 178.591 176.600 0.014 0.000 0.985 97 E CA 1.321 57.733 56.400 0.020 0.000 0.814 97 E CB -0.567 29.157 29.700 0.041 0.000 0.752 97 E HN 0.591 nan 8.360 nan 0.000 0.466 98 L N 0.753 121.987 121.223 0.017 0.000 2.549 98 L HA -0.006 4.335 4.340 0.002 0.000 0.229 98 L C 0.594 177.478 176.870 0.023 0.000 1.158 98 L CA 0.686 55.543 54.840 0.028 0.000 0.842 98 L CB -0.727 41.369 42.059 0.062 0.000 0.952 98 L HN 0.116 nan 8.230 nan 0.000 0.452 99 K N 0.170 120.570 120.400 -0.001 0.000 3.035 99 K HA -0.224 4.097 4.320 0.002 0.000 0.262 99 K C 0.906 177.525 176.600 0.031 0.000 1.024 99 K CA 0.338 56.627 56.287 0.003 0.000 0.748 99 K CB -2.017 30.490 32.500 0.012 0.000 1.247 99 K HN 0.625 nan 8.250 nan 0.000 0.482 100 G N 0.711 109.547 108.800 0.060 0.000 2.198 100 G HA2 -0.320 3.641 3.960 0.002 0.000 0.257 100 G HA3 -0.320 3.641 3.960 0.002 0.000 0.257 100 G C -0.349 174.675 174.900 0.206 0.000 1.042 100 G CA 0.340 45.553 45.100 0.187 0.000 0.791 100 G HN 0.454 nan 8.290 nan 0.000 0.502 101 E N 0.050 120.323 120.200 0.121 0.000 2.167 101 E HA 0.513 4.864 4.350 0.002 0.000 0.247 101 E C 1.030 177.543 176.600 -0.145 0.000 0.961 101 E CA 0.217 56.616 56.400 -0.001 0.000 0.797 101 E CB -0.003 29.695 29.700 -0.003 0.000 1.182 101 E HN 1.134 nan 8.360 nan 0.000 0.437 102 G N 3.716 112.369 108.800 -0.246 0.000 2.902 102 G HA2 -0.133 3.828 3.960 0.002 0.000 0.215 102 G HA3 -0.133 3.828 3.960 0.002 0.000 0.215 102 G C -0.344 174.128 174.900 -0.713 0.000 0.976 102 G CA -0.583 44.216 45.100 -0.501 0.000 0.794 102 G HN 0.346 nan 8.290 nan 0.000 0.557 103 F N 0.953 120.870 119.950 -0.055 0.000 2.457 103 F HA 0.821 5.349 4.527 0.002 0.000 0.330 103 F C 0.623 176.421 175.800 -0.004 0.000 1.069 103 F CA -0.626 57.361 58.000 -0.023 0.000 1.009 103 F CB 1.465 40.447 39.000 -0.031 0.000 1.276 103 F HN -0.276 nan 8.300 nan 0.000 0.492 104 K N 1.234 121.752 120.400 0.197 0.000 2.690 104 K HA 0.166 4.488 4.320 0.002 0.000 0.264 104 K C -1.102 175.554 176.600 0.094 0.000 1.040 104 K CA -0.720 55.628 56.287 0.101 0.000 0.946 104 K CB 2.283 34.809 32.500 0.043 0.000 1.268 104 K HN 0.573 nan 8.250 nan 0.000 0.473 105 R N 3.854 124.402 120.500 0.080 0.000 2.421 105 R HA 0.092 4.433 4.340 0.002 0.000 0.305 105 R C 0.782 177.094 176.300 0.020 0.000 1.039 105 R CA -0.035 56.094 56.100 0.048 0.000 1.003 105 R CB 0.378 30.709 30.300 0.052 0.000 0.959 105 R HN 0.509 nan 8.270 nan 0.000 0.427 106 I N 2.795 123.361 120.570 -0.006 0.000 3.265 106 I HA 0.135 4.307 4.170 0.002 0.000 0.282 106 I C 0.882 176.984 176.117 -0.025 0.000 1.207 106 I CA 0.720 62.009 61.300 -0.018 0.000 1.449 106 I CB -0.486 37.495 38.000 -0.031 0.000 1.121 106 I HN 0.606 nan 8.210 nan 0.000 0.442 107 A N 1.108 123.906 122.820 -0.038 0.000 2.387 107 A HA 0.626 4.947 4.320 0.002 0.000 0.298 107 A C -0.248 177.336 177.584 -0.000 0.000 1.165 107 A CA -0.525 51.496 52.037 -0.027 0.000 0.814 107 A CB 1.238 20.205 19.000 -0.054 0.000 1.357 107 A HN 0.219 nan 8.150 nan 0.000 0.443 108 E N -0.026 120.183 120.200 0.013 0.000 2.212 108 E HA 0.365 4.716 4.350 0.002 0.000 0.270 108 E C -0.357 176.272 176.600 0.048 0.000 0.956 108 E CA -0.632 55.787 56.400 0.031 0.000 0.825 108 E CB 1.451 31.166 29.700 0.026 0.000 1.167 108 E HN 0.626 nan 8.360 nan 0.000 0.400 109 E N 2.140 122.377 120.200 0.061 0.000 2.097 109 E HA -0.170 4.181 4.350 0.002 0.000 0.196 109 E C 1.486 178.130 176.600 0.072 0.000 1.000 109 E CA 1.623 58.071 56.400 0.080 0.000 0.804 109 E CB -0.206 29.539 29.700 0.074 0.000 0.740 109 E HN 0.806 nan 8.360 nan 0.000 0.454 110 G N 0.927 109.759 108.800 0.053 0.000 3.210 110 G HA2 -0.102 3.859 3.960 0.002 0.000 0.220 110 G HA3 -0.102 3.859 3.960 0.002 0.000 0.220 110 G C 0.329 175.258 174.900 0.049 0.000 1.200 110 G CA -0.329 44.801 45.100 0.050 0.000 0.834 110 G HN 0.096 nan 8.290 nan 0.000 0.524 111 Q N 1.525 121.356 119.800 0.053 0.000 2.296 111 Q HA 0.142 4.484 4.340 0.002 0.000 0.263 111 Q C 0.075 176.104 176.000 0.049 0.000 1.026 111 Q CA -0.746 55.084 55.803 0.044 0.000 0.912 111 Q CB 0.584 29.342 28.738 0.034 0.000 1.198 111 Q HN 0.183 nan 8.270 nan 0.000 0.407 112 R N 2.171 122.695 120.500 0.040 0.000 2.570 112 R HA 0.187 4.528 4.340 0.002 0.000 0.277 112 R C -0.023 176.300 176.300 0.038 0.000 1.039 112 R CA 0.044 56.168 56.100 0.039 0.000 1.065 112 R CB -0.274 30.044 30.300 0.031 0.000 0.964 112 R HN 0.473 nan 8.270 nan 0.000 0.428 113 V N -3.713 116.227 119.914 0.044 0.000 3.232 113 V HA 0.905 5.026 4.120 0.002 0.000 0.303 113 V C -0.461 175.658 176.094 0.043 0.000 1.311 113 V CA -1.093 61.232 62.300 0.041 0.000 1.061 113 V CB 1.624 33.477 31.823 0.050 0.000 1.085 113 V HN 0.896 nan 8.190 nan 0.000 0.447 114 K N -0.099 120.324 120.400 0.038 0.000 2.350 114 K HA 0.883 5.204 4.320 0.002 0.000 0.241 114 K C -0.438 176.188 176.600 0.042 0.000 0.994 114 K CA -0.340 55.969 56.287 0.037 0.000 0.839 114 K CB 1.665 nan 32.500 nan 0.000 1.244 114 K HN 1.572 nan 8.250 nan 0.000 0.443 115 V N 1.558 121.496 119.914 0.041 0.000 2.584 115 V HA 0.338 4.459 4.120 0.002 0.000 0.303 115 V C 1.845 177.962 176.094 0.038 0.000 1.035 115 V CA 1.903 64.230 62.300 0.045 0.000 1.172 115 V CB -0.034 31.811 31.823 0.036 0.000 0.896 115 V HN 1.758 nan 8.190 nan 0.000 0.486 116 G N 3.925 112.752 108.800 0.044 0.000 2.234 116 G HA2 -0.199 3.762 3.960 0.002 0.000 0.235 116 G HA3 -0.199 3.762 3.960 0.002 0.000 0.235 116 G C -0.047 174.868 174.900 0.024 0.000 0.997 116 G CA -0.000 45.120 45.100 0.034 0.000 0.623 116 G HN 0.683 nan 8.290 nan 0.000 0.514 117 D N 2.557 122.970 120.400 0.021 0.000 2.382 117 D HA 0.425 5.066 4.640 0.002 0.000 0.259 117 D C 0.975 177.265 176.300 -0.017 0.000 1.224 117 D CA 0.676 54.679 54.000 0.005 0.000 0.894 117 D CB 0.759 41.563 40.800 0.007 0.000 1.127 117 D HN 0.222 nan 8.370 nan 0.000 0.487 118 T N 1.378 115.916 114.554 -0.027 0.000 2.934 118 T HA 0.170 4.521 4.350 0.002 0.000 0.306 118 T C 1.652 176.289 174.700 -0.105 0.000 1.042 118 T CA -0.339 61.730 62.100 -0.052 0.000 1.145 118 T CB 0.822 69.669 68.868 -0.034 0.000 0.982 118 T HN 0.300 nan 8.240 nan 0.000 0.544 119 V N 0.371 120.172 119.914 -0.188 0.000 3.250 119 V HA 0.541 4.662 4.120 0.002 0.000 0.240 119 V C 0.134 176.092 176.094 -0.226 0.000 1.275 119 V CA 0.041 62.152 62.300 -0.315 0.000 1.206 119 V CB -0.036 31.316 31.823 -0.785 0.000 0.976 119 V HN 0.644 nan 8.190 nan 0.000 0.467 120 I N 0.691 121.183 120.570 -0.130 0.000 2.607 120 I HA 0.494 4.665 4.170 0.002 0.000 0.290 120 I C -0.814 175.382 176.117 0.131 0.000 1.129 120 I CA -0.173 61.143 61.300 0.027 0.000 1.042 120 I CB 2.556 40.601 38.000 0.074 0.000 1.242 120 I HN 0.161 nan 8.210 nan 0.000 0.421 121 E N 5.448 125.721 120.200 0.122 0.000 2.204 121 E HA 0.642 4.993 4.350 0.002 0.000 0.276 121 E C -1.221 175.475 176.600 0.159 0.000 0.974 121 E CA -0.605 55.837 56.400 0.071 0.000 0.815 121 E CB 1.997 31.683 29.700 -0.024 0.000 1.119 121 E HN 0.414 nan 8.360 nan 0.000 0.393 122 F N -0.875 119.061 119.950 -0.023 0.000 2.740 122 F HA 0.562 5.090 4.527 0.002 0.000 0.357 122 F C -0.422 175.262 175.800 -0.192 0.000 1.141 122 F CA -1.168 56.712 58.000 -0.201 0.000 1.044 122 F CB 1.124 39.989 39.000 -0.225 0.000 1.430 122 F HN 0.155 nan 8.300 nan 0.000 0.518 123 D N 1.567 121.972 120.400 0.007 0.000 2.443 123 D HA 0.133 4.774 4.640 0.002 0.000 0.281 123 D C 0.658 176.996 176.300 0.064 0.000 1.210 123 D CA -0.154 53.823 54.000 -0.039 0.000 0.875 123 D CB 1.212 41.936 40.800 -0.127 0.000 1.125 123 D HN 0.825 nan 8.370 nan 0.000 0.503 124 L N 3.692 125.078 121.223 0.273 0.000 2.129 124 L HA -0.059 4.282 4.340 0.002 0.000 0.212 124 L C -0.855 176.094 176.870 0.132 0.000 1.087 124 L CA 1.504 56.528 54.840 0.306 0.000 0.757 124 L CB -0.608 41.697 42.059 0.410 0.000 0.896 124 L HN 0.248 nan 8.230 nan 0.000 0.434 125 P HA -0.221 nan 4.420 nan 0.000 0.216 125 P C 1.803 179.111 177.300 0.013 0.000 1.153 125 P CA 1.361 64.480 63.100 0.032 0.000 0.848 125 P CB -0.095 31.613 31.700 0.013 0.000 0.787 126 L N -0.503 120.709 121.223 -0.017 0.000 2.072 126 L HA -0.029 4.312 4.340 0.002 0.000 0.205 126 L C 2.464 179.309 176.870 -0.042 0.000 1.079 126 L CA 1.534 56.349 54.840 -0.041 0.000 0.752 126 L CB -1.422 40.589 42.059 -0.080 0.000 0.906 126 L HN -0.209 nan 8.230 nan 0.000 0.436 127 L N -0.740 120.446 121.223 -0.062 0.000 2.201 127 L HA -0.139 4.202 4.340 0.002 0.000 0.212 127 L C 2.415 179.326 176.870 0.068 0.000 1.105 127 L CA 1.053 55.867 54.840 -0.043 0.000 0.775 127 L CB -0.456 41.512 42.059 -0.152 0.000 0.913 127 L HN 0.364 nan 8.230 nan 0.000 0.440 128 E N 0.362 120.609 120.200 0.077 0.000 2.072 128 E HA -0.247 4.104 4.350 0.002 0.000 0.190 128 E C 2.011 178.642 176.600 0.052 0.000 0.982 128 E CA 0.832 57.279 56.400 0.079 0.000 0.803 128 E CB 0.203 29.946 29.700 0.072 0.000 0.755 128 E HN 0.306 nan 8.360 nan 0.000 0.453 129 E N 0.531 120.752 120.200 0.035 0.000 2.204 129 E HA -0.160 4.191 4.350 0.002 0.000 0.194 129 E C 1.295 177.908 176.600 0.022 0.000 0.989 129 E CA 1.428 57.842 56.400 0.023 0.000 0.824 129 E CB 0.184 29.891 29.700 0.011 0.000 0.756 129 E HN 0.074 nan 8.360 nan 0.000 0.477 130 K N -1.061 119.353 120.400 0.024 0.000 2.462 130 K HA 0.385 4.706 4.320 0.002 0.000 0.201 130 K C 0.343 176.970 176.600 0.045 0.000 1.268 130 K CA 0.344 56.646 56.287 0.025 0.000 0.933 130 K CB 0.742 33.246 32.500 0.007 0.000 1.162 130 K HN 0.068 nan 8.250 nan 0.000 0.527 131 A N 1.712 124.573 122.820 0.068 0.000 2.366 131 A HA 0.355 4.677 4.320 0.002 0.000 0.249 131 A C 1.297 178.937 177.584 0.092 0.000 1.084 131 A CA 0.642 52.741 52.037 0.103 0.000 0.794 131 A CB 0.488 19.591 19.000 0.171 0.000 1.034 131 A HN 0.257 nan 8.150 nan 0.000 0.491 132 K N 0.315 120.773 120.400 0.098 0.000 2.057 132 K HA 0.168 4.489 4.320 0.002 0.000 0.206 132 K C 1.053 177.699 176.600 0.076 0.000 1.050 132 K CA 2.004 58.339 56.287 0.081 0.000 0.935 132 K CB -0.442 32.111 32.500 0.088 0.000 0.715 132 K HN 1.136 nan 8.250 nan 0.000 0.439 133 S N -2.941 112.815 115.700 0.093 0.000 2.537 133 S HA 0.467 4.938 4.470 0.002 0.000 0.270 133 S C 0.125 174.772 174.600 0.078 0.000 1.142 133 S CA 0.042 58.281 58.200 0.065 0.000 0.870 133 S CB 2.074 65.304 63.200 0.050 0.000 1.112 133 S HN 0.257 nan 8.310 nan 0.000 0.466 134 T N 2.709 117.268 114.554 0.009 0.000 3.001 134 T HA 0.308 4.659 4.350 0.002 0.000 0.251 134 T C 0.126 174.604 174.700 -0.370 0.000 1.040 134 T CA 0.001 62.053 62.100 -0.080 0.000 0.985 134 T CB -0.216 68.660 68.868 0.013 0.000 1.011 134 T HN 0.414 nan 8.240 nan 0.000 0.509 135 L N 2.503 123.587 121.223 -0.232 0.000 2.559 135 L HA 0.133 4.474 4.340 0.002 0.000 0.282 135 L C 0.593 177.246 176.870 -0.361 0.000 1.232 135 L CA 1.030 55.710 54.840 -0.265 0.000 0.885 135 L CB 0.137 42.096 42.059 -0.167 0.000 1.131 135 L HN -0.018 nan 8.230 nan 0.000 0.498 136 T N 4.546 118.861 114.554 -0.398 0.000 2.977 136 T HA 0.341 4.693 4.350 0.002 0.000 0.346 136 T C -2.413 172.056 174.700 -0.385 0.000 1.140 136 T CA -1.221 60.618 62.100 -0.435 0.000 1.040 136 T CB 1.063 69.620 68.868 -0.519 0.000 1.046 136 T HN 0.275 nan 8.240 nan 0.000 0.494 137 P HA 0.164 nan 4.420 nan 0.000 0.265 137 P C -0.803 176.254 177.300 -0.406 0.000 1.193 137 P CA -0.252 62.515 63.100 -0.556 0.000 0.765 137 P CB 0.651 31.632 31.700 -1.199 0.000 0.823 138 V N 5.625 125.386 119.914 -0.256 0.000 2.462 138 V HA 0.506 4.627 4.120 0.002 0.000 0.288 138 V C -0.692 175.355 176.094 -0.079 0.000 1.020 138 V CA -0.635 61.556 62.300 -0.183 0.000 0.857 138 V CB 1.419 33.148 31.823 -0.157 0.000 1.013 138 V HN 0.357 nan 8.190 nan 0.000 0.431 139 V N 4.833 124.748 119.914 0.001 0.000 2.960 139 V HA 0.695 4.816 4.120 0.002 0.000 0.315 139 V C -0.273 175.866 176.094 0.075 0.000 1.087 139 V CA -1.010 61.332 62.300 0.071 0.000 0.982 139 V CB 2.245 34.172 31.823 0.174 0.000 1.039 139 V HN 0.694 nan 8.190 nan 0.000 0.437 140 I N 2.801 123.405 120.570 0.057 0.000 2.304 140 I HA 0.347 4.518 4.170 0.002 0.000 0.291 140 I C 0.886 177.033 176.117 0.049 0.000 1.018 140 I CA -0.171 61.154 61.300 0.043 0.000 1.260 140 I CB 1.873 39.888 38.000 0.025 0.000 1.390 140 I HN 0.894 nan 8.210 nan 0.000 0.475 141 S N 3.307 119.036 115.700 0.047 0.000 2.583 141 S HA 0.070 4.541 4.470 0.002 0.000 0.239 141 S C 0.561 175.162 174.600 0.002 0.000 0.966 141 S CA -0.488 57.725 58.200 0.022 0.000 0.973 141 S CB -0.505 62.699 63.200 0.007 0.000 0.794 141 S HN 0.821 nan 8.310 nan 0.000 0.463 142 N N 0.478 119.183 118.700 0.009 0.000 2.598 142 N HA 0.143 4.884 4.740 0.002 0.000 0.295 142 N C 0.655 176.167 175.510 0.004 0.000 1.729 142 N CA -0.444 52.608 53.050 0.002 0.000 0.877 142 N CB -0.076 38.413 38.487 0.004 0.000 1.405 142 N HN 0.068 nan 8.380 nan 0.000 0.491 143 M N 0.458 120.061 119.600 0.006 0.000 2.192 143 M HA -0.143 4.338 4.480 0.002 0.000 0.259 143 M C 0.505 176.807 176.300 0.002 0.000 1.071 143 M CA 1.419 56.723 55.300 0.006 0.000 1.082 143 M CB -0.828 31.776 32.600 0.007 0.000 1.373 143 M HN 0.150 nan 8.290 nan 0.000 0.408 144 D N 0.357 120.757 120.400 -0.001 0.000 2.116 144 D HA -0.169 4.472 4.640 0.002 0.000 0.193 144 D C 1.767 178.066 176.300 -0.000 0.000 0.998 144 D CA 1.262 55.261 54.000 -0.002 0.000 0.836 144 D CB -0.217 40.580 40.800 -0.005 0.000 0.951 144 D HN 0.497 nan 8.370 nan 0.000 0.449 145 E N -0.227 119.974 120.200 0.001 0.000 2.472 145 E HA -0.014 4.337 4.350 0.002 0.000 0.200 145 E C 0.518 177.120 176.600 0.003 0.000 1.046 145 E CA 0.120 56.521 56.400 0.002 0.000 0.871 145 E CB 0.005 29.707 29.700 0.003 0.000 0.806 145 E HN 0.498 nan 8.360 nan 0.000 0.533 146 I N -2.475 118.097 120.570 0.004 0.000 2.441 146 I HA 0.334 4.506 4.170 0.002 0.000 0.295 146 I C 0.362 176.481 176.117 0.004 0.000 0.994 146 I CA -1.079 60.224 61.300 0.004 0.000 1.144 146 I CB 1.964 39.967 38.000 0.006 0.000 1.314 146 I HN -0.393 nan 8.210 nan 0.000 0.445 147 K N 2.902 123.304 120.400 0.003 0.000 1.968 147 K HA 0.021 4.342 4.320 0.002 0.000 0.215 147 K C 0.313 176.915 176.600 0.003 0.000 1.040 147 K CA 1.504 57.793 56.287 0.003 0.000 0.959 147 K CB -0.153 32.349 32.500 0.003 0.000 0.740 147 K HN 0.729 nan 8.250 nan 0.000 0.443 148 E N -0.353 119.848 120.200 0.003 0.000 2.238 148 E HA 0.485 4.836 4.350 0.002 0.000 0.267 148 E C -1.777 174.825 176.600 0.003 0.000 0.887 148 E CA -0.477 55.924 56.400 0.003 0.000 0.769 148 E CB 1.371 31.073 29.700 0.002 0.000 1.187 148 E HN 0.109 nan 8.360 nan 0.000 0.416 149 L N 5.016 126.241 121.223 0.003 0.000 2.372 149 L HA 0.546 4.887 4.340 0.002 0.000 0.273 149 L C -1.562 175.309 176.870 0.001 0.000 0.989 149 L CA -0.576 54.266 54.840 0.003 0.000 0.841 149 L CB 0.854 42.916 42.059 0.004 0.000 1.225 149 L HN 0.551 nan 8.230 nan 0.000 0.414 150 I N 4.465 125.035 120.570 0.000 0.000 2.362 150 I HA 0.382 4.553 4.170 0.002 0.000 0.289 150 I C -0.259 175.856 176.117 -0.003 0.000 0.994 150 I CA -0.342 60.957 61.300 -0.001 0.000 1.158 150 I CB 1.532 39.532 38.000 -0.001 0.000 1.315 150 I HN 0.390 nan 8.210 nan 0.000 0.451 151 K N 6.237 126.634 120.400 -0.004 0.000 2.183 151 K HA 0.666 4.987 4.320 0.002 0.000 0.274 151 K C -0.599 175.996 176.600 -0.008 0.000 1.009 151 K CA -0.506 55.776 56.287 -0.007 0.000 0.888 151 K CB 1.337 33.832 32.500 -0.008 0.000 1.078 151 K HN 0.460 nan 8.250 nan 0.000 0.459 152 L N 0.104 121.321 121.223 -0.010 0.000 2.578 152 L HA 0.546 4.887 4.340 0.002 0.000 0.259 152 L C 0.376 177.239 176.870 -0.012 0.000 1.082 152 L CA -0.780 54.054 54.840 -0.010 0.000 0.843 152 L CB 1.393 43.447 42.059 -0.008 0.000 1.535 152 L HN 0.554 nan 8.230 nan 0.000 0.510 153 S N -2.206 113.487 115.700 -0.012 0.000 2.705 153 S HA 0.782 5.253 4.470 0.002 0.000 0.280 153 S C -0.238 174.354 174.600 -0.013 0.000 1.174 153 S CA 0.241 58.434 58.200 -0.013 0.000 0.823 153 S CB 1.340 64.534 63.200 -0.011 0.000 1.162 153 S HN 1.183 nan 8.310 nan 0.000 0.487 154 G N 1.580 110.372 108.800 -0.014 0.000 2.509 154 G HA2 -0.185 3.777 3.960 0.002 0.000 0.259 154 G HA3 -0.185 3.777 3.960 0.002 0.000 0.259 154 G C -0.203 174.689 174.900 -0.013 0.000 1.169 154 G CA 0.061 45.153 45.100 -0.012 0.000 0.953 154 G HN 1.279 nan 8.290 nan 0.000 0.563 155 S N -0.052 115.641 115.700 -0.011 0.000 2.554 155 S HA 0.672 5.143 4.470 0.002 0.000 0.278 155 S C 0.374 174.969 174.600 -0.008 0.000 1.242 155 S CA 0.097 58.291 58.200 -0.010 0.000 1.051 155 S CB 1.429 64.624 63.200 -0.008 0.000 0.986 155 S HN 1.742 nan 8.310 nan 0.000 0.502 156 V N 0.211 120.121 119.914 -0.007 0.000 3.040 156 V HA 0.951 5.072 4.120 0.002 0.000 0.312 156 V C -0.446 175.649 176.094 0.002 0.000 1.115 156 V CA -1.043 61.255 62.300 -0.004 0.000 0.998 156 V CB 1.672 33.492 31.823 -0.006 0.000 1.042 156 V HN 0.874 nan 8.190 nan 0.000 0.433 157 T N -0.941 113.616 114.554 0.004 0.000 2.886 157 T HA 0.604 4.955 4.350 0.002 0.000 0.292 157 T C -0.315 174.394 174.700 0.015 0.000 1.012 157 T CA -0.502 61.603 62.100 0.008 0.000 0.982 157 T CB 1.487 70.354 68.868 -0.001 0.000 1.018 157 T HN 1.622 nan 8.240 nan 0.000 0.451 158 V N 3.648 123.577 119.914 0.025 0.000 2.539 158 V HA 0.379 4.500 4.120 0.002 0.000 0.300 158 V C 1.517 177.629 176.094 0.030 0.000 1.019 158 V CA 2.114 64.436 62.300 0.037 0.000 1.160 158 V CB -0.449 31.402 31.823 0.046 0.000 0.901 158 V HN 1.858 nan 8.190 nan 0.000 0.481 159 G N 4.424 113.244 108.800 0.035 0.000 2.184 159 G HA2 -0.229 3.732 3.960 0.002 0.000 0.264 159 G HA3 -0.229 3.732 3.960 0.002 0.000 0.264 159 G C 0.528 175.440 174.900 0.019 0.000 0.975 159 G CA 0.601 45.719 45.100 0.030 0.000 0.642 159 G HN 0.774 nan 8.290 nan 0.000 0.536 160 E N -0.309 119.899 120.200 0.014 0.000 2.476 160 E HA 0.114 4.465 4.350 0.002 0.000 0.193 160 E C 1.025 177.629 176.600 0.006 0.000 0.966 160 E CA 1.114 57.519 56.400 0.008 0.000 1.114 160 E CB -0.471 29.230 29.700 0.001 0.000 1.151 160 E HN 0.387 nan 8.360 nan 0.000 0.487 161 T N 4.761 119.318 114.554 0.005 0.000 2.851 161 T HA 0.296 4.647 4.350 0.002 0.000 0.298 161 T C -2.440 172.261 174.700 0.003 0.000 0.977 161 T CA -1.168 60.933 62.100 0.002 0.000 1.126 161 T CB 1.078 69.946 68.868 -0.001 0.000 0.916 161 T HN -0.131 nan 8.240 nan 0.000 0.529 162 P HA 0.183 nan 4.420 nan 0.000 0.272 162 P C 0.694 177.991 177.300 -0.004 0.000 1.223 162 P CA -0.465 62.636 63.100 0.001 0.000 0.784 162 P CB 0.650 32.350 31.700 0.001 0.000 0.923 163 V N -0.857 119.054 119.914 -0.006 0.000 3.350 163 V HA 0.441 4.563 4.120 0.002 0.000 0.246 163 V C 0.379 176.466 176.094 -0.012 0.000 1.363 163 V CA 0.400 62.693 62.300 -0.012 0.000 1.162 163 V CB -0.290 31.521 31.823 -0.020 0.000 0.947 163 V HN 0.254 nan 8.190 nan 0.000 0.454 164 I N 0.846 121.411 120.570 -0.008 0.000 2.692 164 I HA 0.562 4.733 4.170 0.002 0.000 0.293 164 I C -0.938 175.178 176.117 -0.002 0.000 1.200 164 I CA -0.623 60.673 61.300 -0.006 0.000 1.036 164 I CB 2.732 40.727 38.000 -0.008 0.000 1.258 164 I HN 0.027 nan 8.210 nan 0.000 0.421 165 R N 5.428 125.928 120.500 -0.001 0.000 2.393 165 R HA 0.678 5.019 4.340 0.002 0.000 0.315 165 R C -1.022 175.279 176.300 0.002 0.000 0.952 165 R CA -0.768 55.333 56.100 0.001 0.000 0.842 165 R CB 2.332 32.633 30.300 0.001 0.000 1.163 165 R HN 0.578 nan 8.270 nan 0.000 0.450 166 I N -1.312 119.261 120.570 0.004 0.000 2.648 166 I HA 0.552 4.723 4.170 0.002 0.000 0.304 166 I C -0.661 175.459 176.117 0.005 0.000 1.009 166 I CA -0.615 60.688 61.300 0.004 0.000 1.114 166 I CB 1.792 39.796 38.000 0.006 0.000 1.293 166 I HN 0.179 nan 8.210 nan 0.000 0.449 167 K N 4.404 124.807 120.400 0.004 0.000 2.502 167 K HA 0.406 4.727 4.320 0.002 0.000 0.254 167 K C -1.203 175.400 176.600 0.005 0.000 0.947 167 K CA -0.555 55.735 56.287 0.004 0.000 0.834 167 K CB 1.750 34.252 32.500 0.003 0.000 1.112 167 K HN 0.919 nan 8.250 nan 0.000 0.427 168 K N 0.000 120.403 120.400 0.005 0.000 2.780 168 K HA 0.000 4.321 4.320 0.002 0.000 0.191 168 K CA 0.000 56.290 56.287 0.005 0.000 0.838 168 K CB 0.000 32.504 32.500 0.006 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543