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 2r8x_1_J DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.883 176.870 0.022 0.000 1.165 8 L CA 0.000 54.849 54.840 0.015 0.000 0.813 8 L CB 0.000 42.070 42.059 0.018 0.000 0.961 9 A N 1.622 124.455 122.820 0.022 0.000 2.366 9 A HA 0.678 4.998 4.320 -0.000 0.000 0.272 9 A C 0.637 178.240 177.584 0.032 0.000 1.135 9 A CA 0.598 52.652 52.037 0.029 0.000 0.804 9 A CB -0.110 18.904 19.000 0.022 0.000 1.064 9 A HN 2.023 nan 8.150 nan 0.000 0.499 10 T N -1.730 112.855 114.554 0.052 0.000 2.883 10 T HA 0.347 4.697 4.350 -0.000 0.000 0.284 10 T C 1.069 175.799 174.700 0.051 0.000 1.041 10 T CA 0.045 62.185 62.100 0.066 0.000 1.007 10 T CB 0.654 69.590 68.868 0.114 0.000 1.220 10 T HN 1.317 nan 8.240 nan 0.000 0.552 11 C N -0.838 118.473 119.300 0.019 0.000 2.539 11 C HA 0.327 4.787 4.460 -0.000 0.000 0.268 11 C C 1.690 176.552 174.990 -0.213 0.000 1.395 11 C CA -0.321 58.625 59.018 -0.121 0.000 1.757 11 C CB -2.257 25.353 27.740 -0.218 0.000 1.851 11 C HN 0.785 nan 8.230 nan 0.000 0.545 12 Y N 2.016 122.342 120.300 0.044 0.000 2.462 12 Y HA 0.471 5.021 4.550 -0.000 0.000 0.261 12 Y C 1.552 177.491 175.900 0.064 0.000 1.146 12 Y CA 0.874 59.010 58.100 0.060 0.000 1.283 12 Y CB 0.062 38.579 38.460 0.095 0.000 1.090 12 Y HN 0.613 nan 8.280 nan 0.000 0.526 13 G N -0.201 108.708 108.800 0.182 0.000 2.334 13 G HA2 0.028 3.988 3.960 -0.000 0.000 0.566 13 G HA3 0.028 3.988 3.960 -0.000 0.000 0.566 13 G C -3.268 171.710 174.900 0.131 0.000 1.413 13 G CA -1.576 43.604 45.100 0.133 0.000 0.993 13 G HN -0.254 nan 8.290 nan 0.000 0.642 14 P HA 0.449 nan 4.420 nan 0.000 0.269 14 P C 0.305 177.665 177.300 0.101 0.000 1.209 14 P CA -0.225 62.922 63.100 0.079 0.000 0.776 14 P CB 1.257 32.992 31.700 0.058 0.000 0.876 15 V N -0.539 119.417 119.914 0.070 0.000 2.960 15 V HA 0.733 4.852 4.120 -0.000 0.000 0.315 15 V C 0.053 176.173 176.094 0.044 0.000 1.087 15 V CA -1.053 61.286 62.300 0.066 0.000 0.982 15 V CB 1.557 33.364 31.823 -0.026 0.000 1.039 15 V HN 0.604 nan 8.190 nan 0.000 0.437 16 S N 2.021 117.753 115.700 0.053 0.000 2.593 16 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 16 S C 1.344 175.958 174.600 0.022 0.000 1.334 16 S CA 0.064 58.288 58.200 0.040 0.000 1.015 16 S CB 1.192 64.422 63.200 0.051 0.000 0.912 16 S HN 1.939 nan 8.310 nan 0.000 0.541 17 A N 0.786 123.618 122.820 0.020 0.000 2.019 17 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 17 A C 1.780 179.372 177.584 0.013 0.000 1.164 17 A CA 1.806 53.851 52.037 0.013 0.000 0.644 17 A CB -1.074 17.934 19.000 0.014 0.000 0.805 17 A HN 0.965 nan 8.150 nan 0.000 0.449 18 D N -0.557 119.855 120.400 0.021 0.000 2.123 18 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 18 D C 1.798 178.111 176.300 0.021 0.000 0.976 18 D CA 1.452 55.466 54.000 0.024 0.000 0.831 18 D CB -0.075 40.744 40.800 0.033 0.000 0.974 18 D HN 0.130 nan 8.370 nan 0.000 0.469 19 V N 0.413 120.339 119.914 0.021 0.000 2.358 19 V HA -0.205 3.914 4.120 -0.000 0.000 0.246 19 V C 2.473 178.548 176.094 -0.032 0.000 1.047 19 V CA 1.687 63.990 62.300 0.004 0.000 1.035 19 V CB -0.498 31.328 31.823 0.005 0.000 0.658 19 V HN 0.258 nan 8.190 nan 0.000 0.452 20 M N 0.628 120.209 119.600 -0.032 0.000 2.159 20 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 20 M C 2.000 178.290 176.300 -0.017 0.000 1.063 20 M CA 2.117 57.397 55.300 -0.034 0.000 1.110 20 M CB -0.571 32.015 32.600 -0.022 0.000 1.374 20 M HN 0.272 nan 8.290 nan 0.000 0.411 21 A N -0.553 122.264 122.820 -0.004 0.000 1.929 21 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 21 A C 2.135 179.722 177.584 0.005 0.000 1.176 21 A CA 1.642 53.680 52.037 0.002 0.000 0.628 21 A CB -0.544 18.461 19.000 0.008 0.000 0.816 21 A HN 0.560 nan 8.150 nan 0.000 0.444 22 K N -0.337 120.067 120.400 0.007 0.000 2.155 22 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 22 K C 2.019 178.623 176.600 0.008 0.000 1.052 22 K CA 0.943 57.238 56.287 0.014 0.000 0.948 22 K CB -0.183 32.332 32.500 0.026 0.000 0.728 22 K HN 0.423 nan 8.250 nan 0.000 0.448 23 A N 1.048 123.863 122.820 -0.009 0.000 2.123 23 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 23 A C 1.917 179.496 177.584 -0.008 0.000 1.152 23 A CA 0.759 52.786 52.037 -0.017 0.000 0.728 23 A CB -0.070 18.900 19.000 -0.050 0.000 0.814 23 A HN 0.140 nan 8.150 nan 0.000 0.464 24 E N 0.706 120.903 120.200 -0.005 0.000 2.152 24 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 24 E C 1.119 177.721 176.600 0.004 0.000 0.983 24 E CA 1.045 57.444 56.400 -0.001 0.000 0.818 24 E CB -0.168 29.532 29.700 0.000 0.000 0.758 24 E HN 0.750 nan 8.360 nan 0.000 0.467 25 N N -0.221 118.483 118.700 0.007 0.000 2.422 25 N HA 0.008 4.747 4.740 -0.000 0.000 0.181 25 N C 0.032 175.549 175.510 0.012 0.000 1.080 25 N CA -0.207 52.849 53.050 0.010 0.000 0.893 25 N CB 0.385 38.880 38.487 0.013 0.000 0.973 25 N HN 0.039 nan 8.380 nan 0.000 0.456 26 I N 1.466 122.045 120.570 0.013 0.000 2.587 26 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 26 I C 1.177 177.302 176.117 0.013 0.000 1.134 26 I CA 0.713 62.024 61.300 0.018 0.000 1.410 26 I CB 0.734 38.746 38.000 0.020 0.000 1.392 26 I HN 0.191 nan 8.210 nan 0.000 0.545 27 R N 4.202 124.709 120.500 0.012 0.000 2.369 27 R HA 0.279 4.619 4.340 -0.000 0.000 0.210 27 R C -0.328 175.971 176.300 -0.001 0.000 0.881 27 R CA -0.135 55.967 56.100 0.004 0.000 1.031 27 R CB 0.551 30.850 30.300 -0.002 0.000 1.184 27 R HN 0.408 nan 8.270 nan 0.000 0.581 28 L N 1.071 122.299 121.223 0.007 0.000 2.385 28 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 28 L C -1.586 175.302 176.870 0.031 0.000 0.990 28 L CA -0.997 53.845 54.840 0.003 0.000 0.821 28 L CB 1.914 43.965 42.059 -0.013 0.000 1.279 28 L HN -0.140 nan 8.230 nan 0.000 0.412 29 L N 6.345 127.582 121.223 0.022 0.000 2.318 29 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 29 L C -1.010 175.867 176.870 0.012 0.000 1.008 29 L CA -0.052 54.802 54.840 0.023 0.000 0.846 29 L CB 0.867 42.932 42.059 0.011 0.000 1.220 29 L HN 0.551 nan 8.230 nan 0.000 0.423 30 I N 5.658 126.241 120.570 0.021 0.000 2.395 30 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 30 I C -0.588 175.358 176.117 -0.285 0.000 1.023 30 I CA -0.353 60.934 61.300 -0.022 0.000 1.350 30 I CB 0.953 39.059 38.000 0.177 0.000 1.409 30 I HN 0.438 nan 8.210 nan 0.000 0.507 31 L N 5.367 126.454 121.223 -0.227 0.000 2.376 31 L HA 0.399 4.738 4.340 -0.000 0.000 0.275 31 L C -0.402 176.348 176.870 -0.199 0.000 0.987 31 L CA -0.700 53.984 54.840 -0.260 0.000 0.828 31 L CB 1.810 43.814 42.059 -0.091 0.000 1.249 31 L HN 0.513 nan 8.230 nan 0.000 0.409 32 D N 1.195 121.436 120.400 -0.265 0.000 2.361 32 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 32 D C 0.549 176.865 176.300 0.026 0.000 1.200 32 D CA -0.132 53.848 54.000 -0.034 0.000 0.915 32 D CB 1.712 42.541 40.800 0.049 0.000 1.170 32 D HN 0.176 nan 8.370 nan 0.000 0.444 33 V N 0.789 120.748 119.914 0.076 0.000 2.484 33 V HA 0.034 4.153 4.120 -0.000 0.000 0.236 33 V C 0.253 176.377 176.094 0.051 0.000 1.062 33 V CA 0.630 62.991 62.300 0.102 0.000 1.081 33 V CB -0.281 31.629 31.823 0.146 0.000 0.751 33 V HN 0.565 nan 8.190 nan 0.000 0.484 34 D N 1.144 121.568 120.400 0.041 0.000 2.338 34 D HA 0.390 5.030 4.640 -0.000 0.000 0.255 34 D C 1.099 177.410 176.300 0.018 0.000 1.237 34 D CA 1.301 55.308 54.000 0.011 0.000 0.883 34 D CB 0.900 41.709 40.800 0.016 0.000 1.087 34 D HN 0.545 nan 8.370 nan 0.000 0.485 35 G N 1.234 110.035 108.800 0.002 0.000 2.194 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 35 G C 0.801 175.710 174.900 0.016 0.000 0.987 35 G CA 0.244 45.351 45.100 0.011 0.000 0.635 35 G HN 0.469 nan 8.290 nan 0.000 0.520 36 V N -0.125 119.800 119.914 0.018 0.000 3.097 36 V HA 0.355 4.475 4.120 -0.000 0.000 0.223 36 V C 2.385 178.498 176.094 0.032 0.000 1.199 36 V CA 1.257 63.569 62.300 0.020 0.000 1.260 36 V CB -0.278 31.551 31.823 0.010 0.000 1.155 36 V HN 0.178 nan 8.190 nan 0.000 0.509 37 L N 1.060 122.318 121.223 0.057 0.000 2.341 37 L HA 0.112 4.452 4.340 -0.000 0.000 0.214 37 L C 1.239 178.128 176.870 0.031 0.000 1.115 37 L CA 0.894 55.806 54.840 0.120 0.000 0.820 37 L CB -0.027 42.195 42.059 0.271 0.000 0.944 37 L HN 0.515 nan 8.230 nan 0.000 0.452 38 S N -2.211 113.450 115.700 -0.065 0.000 2.759 38 S HA 0.218 4.688 4.470 -0.000 0.000 0.310 38 S C 0.262 174.830 174.600 -0.052 0.000 1.123 38 S CA -0.463 57.657 58.200 -0.133 0.000 0.959 38 S CB 1.315 64.370 63.200 -0.242 0.000 1.172 38 S HN 0.202 nan 8.310 nan 0.000 0.539 39 D N -1.195 119.180 120.400 -0.041 0.000 2.328 39 D HA 0.213 4.853 4.640 -0.000 0.000 0.226 39 D C 1.295 177.579 176.300 -0.026 0.000 1.066 39 D CA 0.591 54.580 54.000 -0.019 0.000 0.861 39 D CB -0.539 40.260 40.800 -0.003 0.000 0.912 39 D HN 1.278 nan 8.370 nan 0.000 0.521 40 G N 0.232 109.009 108.800 -0.038 0.000 2.175 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 40 G C 0.020 174.882 174.900 -0.063 0.000 0.982 40 G CA 0.061 45.139 45.100 -0.037 0.000 0.641 40 G HN 0.380 nan 8.290 nan 0.000 0.527 41 L N 1.383 122.555 121.223 -0.085 0.000 2.350 41 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 41 L C 0.291 177.060 176.870 -0.167 0.000 1.099 41 L CA -0.856 53.879 54.840 -0.176 0.000 0.808 41 L CB 1.052 42.953 42.059 -0.264 0.000 1.149 41 L HN -0.019 nan 8.230 nan 0.000 0.442 42 I N 3.313 123.746 120.570 -0.227 0.000 2.420 42 I HA 0.210 4.380 4.170 -0.000 0.000 0.282 42 I C -0.665 175.344 176.117 -0.181 0.000 1.019 42 I CA -0.524 60.705 61.300 -0.120 0.000 1.130 42 I CB 0.921 38.884 38.000 -0.062 0.000 1.262 42 I HN 0.384 nan 8.210 nan 0.000 0.454 43 Y N 6.446 126.732 120.300 -0.023 0.000 2.452 43 Y HA 0.444 4.994 4.550 -0.000 0.000 0.348 43 Y C 0.546 176.443 175.900 -0.005 0.000 0.985 43 Y CA -0.055 58.037 58.100 -0.014 0.000 1.214 43 Y CB 0.877 39.328 38.460 -0.015 0.000 1.136 43 Y HN 0.417 nan 8.280 nan 0.000 0.523 44 M N 2.627 122.285 119.600 0.098 0.000 2.456 44 M HA 0.634 5.114 4.480 -0.000 0.000 0.324 44 M C 0.435 176.772 176.300 0.063 0.000 1.124 44 M CA -0.565 54.773 55.300 0.064 0.000 0.959 44 M CB 2.147 34.762 32.600 0.026 0.000 1.692 44 M HN 0.773 nan 8.290 nan 0.000 0.444 45 G N 0.327 109.157 108.800 0.051 0.000 2.932 45 G HA2 0.365 4.325 3.960 -0.000 0.000 0.283 45 G HA3 0.365 4.325 3.960 -0.000 0.000 0.283 45 G C 0.005 174.922 174.900 0.029 0.000 1.336 45 G CA -0.569 44.556 45.100 0.041 0.000 1.056 45 G HN 0.716 nan 8.290 nan 0.000 0.522 46 N N -0.659 118.056 118.700 0.024 0.000 2.398 46 N HA -0.008 4.731 4.740 -0.000 0.000 0.188 46 N C 0.816 176.336 175.510 0.017 0.000 1.122 46 N CA 0.311 53.372 53.050 0.019 0.000 0.866 46 N CB 0.417 38.913 38.487 0.016 0.000 0.970 46 N HN 0.513 nan 8.380 nan 0.000 0.462 47 N N -0.942 117.769 118.700 0.019 0.000 2.171 47 N HA 0.200 4.940 4.740 -0.000 0.000 0.212 47 N C 0.629 176.151 175.510 0.019 0.000 1.184 47 N CA 0.325 53.385 53.050 0.017 0.000 0.888 47 N CB 1.358 39.855 38.487 0.016 0.000 1.038 47 N HN 0.079 nan 8.380 nan 0.000 0.517 48 G N 1.014 109.827 108.800 0.022 0.000 2.154 48 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.186 48 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.186 48 G C -0.618 174.300 174.900 0.030 0.000 1.000 48 G CA -0.608 44.507 45.100 0.024 0.000 0.664 48 G HN 0.255 nan 8.290 nan 0.000 0.513 49 E N 0.769 120.989 120.200 0.033 0.000 2.376 49 E HA 0.501 4.850 4.350 -0.000 0.000 0.266 49 E C 0.231 176.862 176.600 0.052 0.000 1.009 49 E CA 0.201 56.624 56.400 0.039 0.000 0.902 49 E CB 1.104 30.826 29.700 0.037 0.000 0.972 49 E HN 0.434 nan 8.360 nan 0.000 0.439 50 E N 3.233 123.467 120.200 0.057 0.000 2.246 50 E HA 0.380 4.730 4.350 -0.000 0.000 0.266 50 E C -1.408 175.242 176.600 0.084 0.000 0.880 50 E CA -0.560 55.884 56.400 0.074 0.000 0.762 50 E CB 0.826 30.563 29.700 0.063 0.000 1.180 50 E HN 0.389 nan 8.360 nan 0.000 0.416 51 L N 3.495 124.789 121.223 0.117 0.000 2.370 51 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 51 L C -0.469 176.480 176.870 0.133 0.000 1.002 51 L CA -0.768 54.126 54.840 0.090 0.000 0.818 51 L CB 2.126 44.184 42.059 -0.002 0.000 1.325 51 L HN 0.345 nan 8.230 nan 0.000 0.418 52 K N 1.542 121.966 120.400 0.039 0.000 2.535 52 K HA 0.706 5.026 4.320 -0.000 0.000 0.250 52 K C -1.218 175.215 176.600 -0.279 0.000 0.948 52 K CA -0.597 55.635 56.287 -0.093 0.000 0.796 52 K CB 2.160 34.537 32.500 -0.205 0.000 1.216 52 K HN 0.677 nan 8.250 nan 0.000 0.432 53 A N 4.359 127.033 122.820 -0.244 0.000 2.354 53 A HA 0.525 4.845 4.320 -0.000 0.000 0.281 53 A C -0.958 176.404 177.584 -0.369 0.000 1.174 53 A CA -0.105 51.812 52.037 -0.200 0.000 0.828 53 A CB -0.239 18.723 19.000 -0.063 0.000 1.099 53 A HN 0.551 nan 8.150 nan 0.000 0.516 54 F N 0.988 120.955 119.950 0.028 0.000 2.483 54 F HA 0.411 4.938 4.527 -0.001 0.000 0.329 54 F C 0.613 176.430 175.800 0.028 0.000 1.064 54 F CA -0.562 57.455 58.000 0.029 0.000 0.986 54 F CB 1.947 40.962 39.000 0.024 0.000 1.218 54 F HN 0.658 nan 8.300 nan 0.000 0.484 55 N N -0.199 118.640 118.700 0.231 0.000 2.400 55 N HA 0.354 5.094 4.740 -0.000 0.000 0.288 55 N C 0.742 176.333 175.510 0.135 0.000 1.024 55 N CA -0.565 52.571 53.050 0.142 0.000 0.894 55 N CB 1.682 40.232 38.487 0.106 0.000 1.173 55 N HN 0.503 nan 8.380 nan 0.000 0.487 56 V N 1.829 121.807 119.914 0.106 0.000 2.490 56 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 56 V C 2.166 178.331 176.094 0.118 0.000 1.061 56 V CA 1.333 63.693 62.300 0.099 0.000 1.064 56 V CB -0.633 31.238 31.823 0.080 0.000 0.670 56 V HN 0.703 nan 8.190 nan 0.000 0.461 57 R N 0.393 120.953 120.500 0.100 0.000 2.096 57 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 57 R C 2.097 178.482 176.300 0.141 0.000 1.127 57 R CA 1.968 58.128 56.100 0.101 0.000 0.968 57 R CB -0.371 29.972 30.300 0.071 0.000 0.861 57 R HN 0.582 nan 8.270 nan 0.000 0.440 58 D N -0.718 119.756 120.400 0.124 0.000 2.144 58 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 58 D C 1.707 178.075 176.300 0.115 0.000 0.978 58 D CA 1.491 55.562 54.000 0.117 0.000 0.833 58 D CB -0.418 40.450 40.800 0.113 0.000 0.961 58 D HN 0.483 nan 8.370 nan 0.000 0.470 59 G N -0.228 108.639 108.800 0.112 0.000 2.422 59 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 59 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 59 G C 1.588 176.545 174.900 0.095 0.000 1.146 59 G CA 0.497 45.643 45.100 0.077 0.000 0.769 59 G HN 0.277 nan 8.290 nan 0.000 0.547 60 Y N 1.758 122.073 120.300 0.025 0.000 2.145 60 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 60 Y C 2.794 178.710 175.900 0.027 0.000 1.145 60 Y CA 1.763 59.877 58.100 0.025 0.000 1.148 60 Y CB -0.423 38.056 38.460 0.033 0.000 0.981 60 Y HN 0.130 nan 8.280 nan 0.000 0.507 61 G N -0.135 108.817 108.800 0.253 0.000 2.408 61 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 61 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 61 G C 1.677 176.612 174.900 0.058 0.000 1.150 61 G CA 1.113 46.312 45.100 0.165 0.000 0.776 61 G HN 0.482 nan 8.290 nan 0.000 0.542 62 I N 0.120 120.714 120.570 0.040 0.000 2.252 62 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 62 I C 2.845 178.947 176.117 -0.025 0.000 1.102 62 I CA 0.633 61.938 61.300 0.008 0.000 1.385 62 I CB -0.079 37.924 38.000 0.006 0.000 1.064 62 I HN -0.020 nan 8.210 nan 0.000 0.414 63 R N 0.114 120.578 120.500 -0.059 0.000 2.148 63 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 63 R C 2.268 178.499 176.300 -0.115 0.000 1.103 63 R CA 1.075 57.115 56.100 -0.100 0.000 0.983 63 R CB -1.151 29.059 30.300 -0.150 0.000 0.874 63 R HN 0.426 nan 8.270 nan 0.000 0.451 64 C N -0.060 119.169 119.300 -0.119 0.000 2.466 64 C HA 0.072 4.532 4.460 -0.000 0.000 0.278 64 C C 2.863 177.833 174.990 -0.034 0.000 1.288 64 C CA 0.600 59.565 59.018 -0.088 0.000 1.722 64 C CB -0.910 26.800 27.740 -0.049 0.000 2.017 64 C HN 0.521 nan 8.230 nan 0.000 0.488 65 A N 0.507 123.318 122.820 -0.015 0.000 1.902 65 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 65 A C 2.029 179.609 177.584 -0.007 0.000 1.181 65 A CA 1.420 53.455 52.037 -0.002 0.000 0.623 65 A CB -0.644 18.360 19.000 0.007 0.000 0.818 65 A HN 0.608 nan 8.150 nan 0.000 0.443 66 L N 0.044 121.259 121.223 -0.014 0.000 2.275 66 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 66 L C 2.505 179.366 176.870 -0.015 0.000 1.119 66 L CA 1.552 56.386 54.840 -0.010 0.000 0.790 66 L CB -0.418 41.633 42.059 -0.013 0.000 0.919 66 L HN 0.653 nan 8.230 nan 0.000 0.443 67 T N -6.704 107.835 114.554 -0.026 0.000 3.044 67 T HA 0.080 4.429 4.350 -0.000 0.000 0.250 67 T C 1.242 175.932 174.700 -0.017 0.000 1.081 67 T CA 0.074 62.159 62.100 -0.026 0.000 1.040 67 T CB 0.220 69.063 68.868 -0.041 0.000 0.962 67 T HN 0.038 nan 8.240 nan 0.000 0.506 68 S N 1.981 117.674 115.700 -0.012 0.000 2.537 68 S HA 0.300 4.770 4.470 -0.000 0.000 0.246 68 S C -0.049 174.550 174.600 -0.001 0.000 1.036 68 S CA -0.372 57.825 58.200 -0.005 0.000 1.041 68 S CB -0.537 62.663 63.200 -0.001 0.000 0.799 68 S HN 0.593 nan 8.310 nan 0.000 0.456 69 D N 1.213 121.612 120.400 -0.001 0.000 2.723 69 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 69 D C -0.754 175.548 176.300 0.003 0.000 1.138 69 D CA 0.664 54.665 54.000 0.002 0.000 0.676 69 D CB -1.253 39.548 40.800 0.002 0.000 1.069 69 D HN 0.494 nan 8.370 nan 0.000 0.430 70 I N 0.752 121.324 120.570 0.004 0.000 2.439 70 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 70 I C 0.399 176.520 176.117 0.007 0.000 1.021 70 I CA -0.967 60.335 61.300 0.004 0.000 1.091 70 I CB 1.659 39.663 38.000 0.006 0.000 1.242 70 I HN -0.117 nan 8.210 nan 0.000 0.439 71 E N 4.952 125.154 120.200 0.003 0.000 2.354 71 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 71 E C -0.807 175.796 176.600 0.005 0.000 1.036 71 E CA -0.277 56.127 56.400 0.007 0.000 0.876 71 E CB 2.418 32.101 29.700 -0.028 0.000 1.009 71 E HN 0.213 nan 8.360 nan 0.000 0.416 72 V N 1.693 121.625 119.914 0.031 0.000 2.495 72 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 72 V C -0.042 176.087 176.094 0.059 0.000 1.031 72 V CA -0.610 61.708 62.300 0.030 0.000 0.871 72 V CB 1.540 33.375 31.823 0.021 0.000 0.988 72 V HN 0.765 nan 8.190 nan 0.000 0.432 73 A N 5.330 128.182 122.820 0.052 0.000 2.479 73 A HA 0.976 5.296 4.320 -0.000 0.000 0.296 73 A C -1.145 176.492 177.584 0.088 0.000 1.121 73 A CA -0.650 51.447 52.037 0.100 0.000 0.743 73 A CB 1.579 20.659 19.000 0.133 0.000 1.323 73 A HN 0.723 nan 8.150 nan 0.000 0.415 74 I N 1.117 121.759 120.570 0.119 0.000 2.512 74 I HA 0.384 4.553 4.170 -0.000 0.000 0.287 74 I C -1.273 174.970 176.117 0.211 0.000 1.069 74 I CA -0.068 61.299 61.300 0.112 0.000 1.056 74 I CB 1.839 39.879 38.000 0.067 0.000 1.229 74 I HN 0.472 nan 8.210 nan 0.000 0.429 75 I N 5.155 125.861 120.570 0.227 0.000 2.410 75 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 75 I C -0.200 176.043 176.117 0.210 0.000 1.009 75 I CA -0.303 61.163 61.300 0.277 0.000 1.111 75 I CB 2.050 40.242 38.000 0.321 0.000 1.262 75 I HN 0.458 nan 8.210 nan 0.000 0.443 76 T N 2.810 117.470 114.554 0.177 0.000 2.900 76 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 76 T C 0.929 175.698 174.700 0.116 0.000 1.044 76 T CA -0.343 61.840 62.100 0.138 0.000 0.995 76 T CB 1.744 70.685 68.868 0.121 0.000 1.072 76 T HN 0.714 nan 8.240 nan 0.000 0.473 77 G N 2.693 111.549 108.800 0.094 0.000 2.744 77 G HA2 0.132 4.092 3.960 -0.000 0.000 0.211 77 G HA3 0.132 4.092 3.960 -0.000 0.000 0.211 77 G C 0.598 175.535 174.900 0.062 0.000 1.143 77 G CA 0.121 45.264 45.100 0.072 0.000 0.788 77 G HN 0.626 nan 8.290 nan 0.000 0.534 78 R N -0.362 120.178 120.500 0.067 0.000 2.668 78 R HA 0.537 4.877 4.340 -0.000 0.000 0.279 78 R C -0.611 175.730 176.300 0.068 0.000 0.976 78 R CA -0.692 55.444 56.100 0.059 0.000 0.978 78 R CB 1.592 31.924 30.300 0.054 0.000 1.133 78 R HN -0.022 nan 8.270 nan 0.000 0.484 79 K N 1.364 121.799 120.400 0.059 0.000 2.307 79 K HA 0.607 4.927 4.320 -0.000 0.000 0.263 79 K C -1.690 174.944 176.600 0.057 0.000 0.973 79 K CA -0.372 55.950 56.287 0.059 0.000 0.846 79 K CB 1.603 34.134 32.500 0.051 0.000 1.100 79 K HN 0.712 nan 8.250 nan 0.000 0.438 80 A N 3.680 126.538 122.820 0.064 0.000 2.520 80 A HA 0.272 4.591 4.320 -0.000 0.000 0.298 80 A C -0.112 177.510 177.584 0.062 0.000 1.051 80 A CA -0.752 51.325 52.037 0.067 0.000 0.690 80 A CB 1.683 20.735 19.000 0.086 0.000 1.281 80 A HN 0.799 nan 8.150 nan 0.000 0.402 81 K N 1.327 121.758 120.400 0.051 0.000 2.148 81 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 81 K C 1.649 178.275 176.600 0.043 0.000 1.050 81 K CA 2.322 58.632 56.287 0.037 0.000 0.942 81 K CB -0.638 31.879 32.500 0.029 0.000 0.724 81 K HN 0.821 nan 8.250 nan 0.000 0.446 82 L N -1.763 119.504 121.223 0.074 0.000 2.127 82 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 82 L C 1.780 178.705 176.870 0.091 0.000 1.089 82 L CA 1.305 56.206 54.840 0.102 0.000 0.757 82 L CB -1.074 41.088 42.059 0.171 0.000 0.899 82 L HN -0.136 nan 8.230 nan 0.000 0.434 83 V N 0.261 120.241 119.914 0.110 0.000 2.358 83 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 83 V C 2.640 178.716 176.094 -0.029 0.000 1.047 83 V CA 1.991 64.334 62.300 0.072 0.000 1.035 83 V CB -0.826 31.068 31.823 0.117 0.000 0.658 83 V HN 0.519 nan 8.190 nan 0.000 0.452 84 E N 0.184 120.375 120.200 -0.014 0.000 2.153 84 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 84 E C 1.901 178.466 176.600 -0.059 0.000 0.988 84 E CA 1.369 57.746 56.400 -0.038 0.000 0.811 84 E CB -0.174 29.512 29.700 -0.023 0.000 0.746 84 E HN 0.637 nan 8.360 nan 0.000 0.466 85 D N 0.377 120.744 120.400 -0.055 0.000 2.117 85 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 85 D C 1.973 178.200 176.300 -0.122 0.000 0.982 85 D CA 0.860 54.820 54.000 -0.067 0.000 0.828 85 D CB -0.147 40.630 40.800 -0.038 0.000 0.967 85 D HN -0.042 nan 8.370 nan 0.000 0.464 86 R N 0.592 120.967 120.500 -0.208 0.000 2.092 86 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 86 R C 2.135 178.293 176.300 -0.237 0.000 1.119 86 R CA 1.001 56.895 56.100 -0.344 0.000 0.970 86 R CB -0.874 28.954 30.300 -0.788 0.000 0.864 86 R HN 0.138 nan 8.270 nan 0.000 0.440 87 C N -0.337 118.859 119.300 -0.174 0.000 2.425 87 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 87 C C 2.704 177.636 174.990 -0.096 0.000 1.280 87 C CA 0.781 59.728 59.018 -0.118 0.000 1.744 87 C CB -1.121 26.564 27.740 -0.092 0.000 1.989 87 C HN 0.658 nan 8.230 nan 0.000 0.491 88 A N 0.288 123.054 122.820 -0.091 0.000 1.968 88 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 88 A C 2.157 179.699 177.584 -0.071 0.000 1.169 88 A CA 2.185 54.178 52.037 -0.073 0.000 0.638 88 A CB -0.839 18.123 19.000 -0.063 0.000 0.812 88 A HN 0.577 nan 8.150 nan 0.000 0.446 89 T N 0.135 114.638 114.554 -0.085 0.000 2.904 89 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 89 T C 1.460 176.118 174.700 -0.071 0.000 1.059 89 T CA 1.279 63.334 62.100 -0.076 0.000 1.137 89 T CB -0.195 68.619 68.868 -0.090 0.000 0.879 89 T HN 0.369 nan 8.240 nan 0.000 0.467 90 L N -0.045 121.129 121.223 -0.082 0.000 2.616 90 L HA 0.384 4.724 4.340 -0.000 0.000 0.229 90 L C 1.572 178.409 176.870 -0.056 0.000 1.110 90 L CA 0.032 54.831 54.840 -0.068 0.000 0.884 90 L CB -0.011 42.003 42.059 -0.075 0.000 1.115 90 L HN 0.414 nan 8.230 nan 0.000 0.481 91 G N 1.738 110.504 108.800 -0.057 0.000 2.212 91 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.255 91 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.255 91 G C -0.061 174.815 174.900 -0.040 0.000 1.062 91 G CA -0.253 44.818 45.100 -0.048 0.000 0.815 91 G HN 0.272 nan 8.290 nan 0.000 0.497 92 I N 1.426 121.968 120.570 -0.046 0.000 2.312 92 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 92 I C 1.848 177.929 176.117 -0.061 0.000 1.031 92 I CA 0.095 61.378 61.300 -0.028 0.000 1.293 92 I CB 1.296 39.280 38.000 -0.026 0.000 1.403 92 I HN 0.308 nan 8.210 nan 0.000 0.484 93 T N 0.984 115.493 114.554 -0.076 0.000 2.976 93 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 93 T C 0.641 175.145 174.700 -0.328 0.000 1.051 93 T CA 0.536 62.503 62.100 -0.221 0.000 1.141 93 T CB -0.282 68.395 68.868 -0.319 0.000 0.881 93 T HN 0.469 nan 8.240 nan 0.000 0.461 94 H N 1.303 120.304 119.070 -0.114 0.000 2.723 94 H HA 0.673 5.228 4.556 -0.000 0.000 0.294 94 H C -0.789 174.369 175.328 -0.283 0.000 1.079 94 H CA -0.765 55.164 56.048 -0.199 0.000 1.411 94 H CB 0.890 30.617 29.762 -0.059 0.000 1.439 94 H HN 0.183 nan 8.280 nan 0.000 0.474 95 L N 4.395 125.343 121.223 -0.458 0.000 2.505 95 L HA 0.408 4.748 4.340 -0.000 0.000 0.266 95 L C -2.031 174.499 176.870 -0.566 0.000 0.954 95 L CA -0.671 53.955 54.840 -0.356 0.000 0.852 95 L CB 0.906 42.862 42.059 -0.171 0.000 1.282 95 L HN 0.530 nan 8.230 nan 0.000 0.403 96 Y N 3.276 123.621 120.300 0.076 0.000 2.346 96 Y HA 0.692 5.242 4.550 0.000 0.000 0.332 96 Y C -0.213 175.729 175.900 0.070 0.000 0.985 96 Y CA -0.604 57.539 58.100 0.071 0.000 1.112 96 Y CB 2.001 40.511 38.460 0.083 0.000 1.170 96 Y HN 0.518 nan 8.280 nan 0.000 0.447 97 Q N 0.668 120.578 119.800 0.184 0.000 2.399 97 Q HA 0.583 4.923 4.340 -0.000 0.000 0.276 97 Q C 0.205 176.273 176.000 0.112 0.000 1.098 97 Q CA -0.864 55.016 55.803 0.130 0.000 0.827 97 Q CB 2.418 31.210 28.738 0.089 0.000 1.386 97 Q HN 1.000 nan 8.270 nan 0.000 0.443 98 G N 1.543 110.398 108.800 0.091 0.000 2.272 98 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 98 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 98 G C -0.320 174.622 174.900 0.070 0.000 1.067 98 G CA 0.489 45.632 45.100 0.071 0.000 0.902 98 G HN 0.400 nan 8.290 nan 0.000 0.500 99 Q N -0.040 119.807 119.800 0.079 0.000 2.394 99 Q HA 0.708 5.048 4.340 -0.000 0.000 0.259 99 Q C 1.260 177.290 176.000 0.050 0.000 1.021 99 Q CA 0.119 55.962 55.803 0.067 0.000 0.805 99 Q CB 0.976 29.765 28.738 0.086 0.000 1.226 99 Q HN 0.153 nan 8.270 nan 0.000 0.476 100 S N 2.853 118.572 115.700 0.033 0.000 2.348 100 S HA -0.015 4.455 4.470 -0.000 0.000 0.219 100 S C 0.570 175.176 174.600 0.009 0.000 1.033 100 S CA 0.556 58.769 58.200 0.021 0.000 0.974 100 S CB 0.003 63.212 63.200 0.016 0.000 0.868 100 S HN 0.658 nan 8.310 nan 0.000 0.459 101 N N 1.879 120.581 118.700 0.004 0.000 2.602 101 N HA 0.170 4.910 4.740 -0.000 0.000 0.238 101 N C 0.249 175.751 175.510 -0.012 0.000 1.084 101 N CA -0.005 53.039 53.050 -0.010 0.000 0.952 101 N CB 0.328 38.808 38.487 -0.011 0.000 1.244 101 N HN 0.157 nan 8.380 nan 0.000 0.512 102 K N 2.297 122.684 120.400 -0.021 0.000 2.486 102 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 102 K C 1.242 177.834 176.600 -0.013 0.000 1.033 102 K CA 0.459 56.738 56.287 -0.013 0.000 1.004 102 K CB 0.269 32.758 32.500 -0.017 0.000 0.798 102 K HN 0.485 nan 8.250 nan 0.000 0.495 103 L N 0.722 121.931 121.223 -0.024 0.000 2.191 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 103 L C 2.054 178.958 176.870 0.058 0.000 1.103 103 L CA 1.066 55.927 54.840 0.036 0.000 0.769 103 L CB -0.389 41.667 42.059 -0.004 0.000 0.908 103 L HN 0.164 nan 8.230 nan 0.000 0.438 104 I N -0.305 120.258 120.570 -0.011 0.000 2.202 104 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 104 I C 2.747 178.783 176.117 -0.135 0.000 1.091 104 I CA 1.153 62.420 61.300 -0.054 0.000 1.368 104 I CB -0.546 37.424 38.000 -0.050 0.000 1.058 104 I HN 0.147 nan 8.210 nan 0.000 0.410 105 A N 0.510 123.214 122.820 -0.193 0.000 1.968 105 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 105 A C 2.257 179.650 177.584 -0.319 0.000 1.169 105 A CA 1.053 52.791 52.037 -0.498 0.000 0.638 105 A CB -0.865 17.820 19.000 -0.524 0.000 0.812 105 A HN 0.497 nan 8.150 nan 0.000 0.446 106 F N 0.976 120.801 119.950 -0.209 0.000 2.113 106 F HA -0.125 4.402 4.527 -0.001 0.000 0.297 106 F C 2.379 178.115 175.800 -0.107 0.000 1.103 106 F CA 1.837 59.766 58.000 -0.118 0.000 1.248 106 F CB -0.060 38.878 39.000 -0.103 0.000 0.999 106 F HN 0.184 nan 8.300 nan 0.000 0.475 107 S N -0.249 115.293 115.700 -0.263 0.000 2.423 107 S HA -0.201 4.268 4.470 -0.000 0.000 0.231 107 S C 1.452 175.902 174.600 -0.250 0.000 1.014 107 S CA 1.363 59.373 58.200 -0.317 0.000 0.965 107 S CB -0.477 62.642 63.200 -0.134 0.000 0.785 107 S HN 0.544 nan 8.310 nan 0.000 0.495 108 D N 1.370 121.642 120.400 -0.213 0.000 2.144 108 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 108 D C 1.729 177.976 176.300 -0.088 0.000 0.978 108 D CA 0.797 54.712 54.000 -0.142 0.000 0.833 108 D CB -0.127 40.561 40.800 -0.187 0.000 0.961 108 D HN 0.279 nan 8.370 nan 0.000 0.470 109 L N -0.203 120.941 121.223 -0.131 0.000 2.156 109 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 109 L C 2.360 179.139 176.870 -0.151 0.000 1.095 109 L CA 0.465 55.259 54.840 -0.076 0.000 0.770 109 L CB -0.209 41.818 42.059 -0.053 0.000 0.914 109 L HN 0.156 nan 8.230 nan 0.000 0.439 110 L N -0.128 120.934 121.223 -0.268 0.000 2.093 110 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 110 L C 3.079 179.864 176.870 -0.142 0.000 1.085 110 L CA 1.563 56.254 54.840 -0.248 0.000 0.755 110 L CB -0.961 40.877 42.059 -0.368 0.000 0.904 110 L HN 0.360 nan 8.230 nan 0.000 0.435 111 E N 0.623 120.753 120.200 -0.118 0.000 2.170 111 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 111 E C 2.118 178.700 176.600 -0.029 0.000 0.981 111 E CA 0.763 57.123 56.400 -0.066 0.000 0.830 111 E CB -0.272 29.393 29.700 -0.059 0.000 0.775 111 E HN 0.458 nan 8.360 nan 0.000 0.470 112 K N -0.844 119.550 120.400 -0.009 0.000 2.217 112 K HA 0.195 4.514 4.320 -0.000 0.000 0.202 112 K C 1.612 178.235 176.600 0.039 0.000 1.051 112 K CA 0.888 57.200 56.287 0.042 0.000 0.952 112 K CB 0.130 32.699 32.500 0.115 0.000 0.736 112 K HN 0.295 nan 8.250 nan 0.000 0.453 113 L N -0.385 120.835 121.223 -0.005 0.000 2.766 113 L HA 0.292 4.632 4.340 -0.000 0.000 0.242 113 L C 0.151 177.007 176.870 -0.023 0.000 1.136 113 L CA -0.284 54.548 54.840 -0.013 0.000 0.933 113 L CB 0.626 42.649 42.059 -0.060 0.000 1.241 113 L HN -0.001 nan 8.230 nan 0.000 0.522 114 A N 1.422 124.224 122.820 -0.030 0.000 2.560 114 A HA -0.249 4.071 4.320 -0.000 0.000 0.299 114 A C -0.059 177.503 177.584 -0.037 0.000 1.484 114 A CA 0.883 52.901 52.037 -0.032 0.000 0.749 114 A CB -1.993 16.997 19.000 -0.018 0.000 1.072 114 A HN 0.458 nan 8.150 nan 0.000 0.426 115 I N -0.440 120.097 120.570 -0.055 0.000 2.509 115 I HA 0.701 4.870 4.170 -0.000 0.000 0.293 115 I C 0.477 176.559 176.117 -0.059 0.000 1.020 115 I CA -0.374 60.896 61.300 -0.050 0.000 1.088 115 I CB 1.751 39.720 38.000 -0.052 0.000 1.267 115 I HN 0.746 nan 8.210 nan 0.000 0.430 116 A N 8.691 131.490 122.820 -0.034 0.000 2.351 116 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 116 A C -1.824 175.758 177.584 -0.004 0.000 1.087 116 A CA -1.226 50.797 52.037 -0.024 0.000 0.798 116 A CB -0.139 18.856 19.000 -0.009 0.000 1.033 116 A HN 0.668 nan 8.150 nan 0.000 0.488 117 P HA -0.193 nan 4.420 nan 0.000 0.219 117 P C 0.861 178.219 177.300 0.097 0.000 1.146 117 P CA 1.446 64.609 63.100 0.105 0.000 0.808 117 P CB 0.093 31.878 31.700 0.141 0.000 0.779 118 E N -0.454 119.777 120.200 0.053 0.000 2.482 118 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 118 E C 0.772 177.396 176.600 0.040 0.000 1.047 118 E CA 0.568 56.993 56.400 0.042 0.000 0.869 118 E CB -0.861 28.856 29.700 0.027 0.000 0.836 118 E HN 0.268 nan 8.360 nan 0.000 0.520 119 N N 0.993 119.715 118.700 0.038 0.000 2.268 119 N HA 0.110 4.850 4.740 -0.000 0.000 0.204 119 N C -0.429 175.108 175.510 0.045 0.000 1.124 119 N CA 0.077 53.145 53.050 0.031 0.000 0.838 119 N CB 1.350 39.845 38.487 0.014 0.000 0.994 119 N HN -0.009 nan 8.380 nan 0.000 0.489 120 V N 0.469 120.429 119.914 0.077 0.000 2.628 120 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 120 V C -0.196 175.971 176.094 0.120 0.000 1.045 120 V CA -1.186 61.183 62.300 0.114 0.000 0.905 120 V CB 1.838 33.782 31.823 0.201 0.000 0.997 120 V HN 0.081 nan 8.190 nan 0.000 0.436 121 A N 3.369 126.261 122.820 0.120 0.000 2.343 121 A HA 0.788 5.108 4.320 -0.000 0.000 0.308 121 A C -1.635 176.042 177.584 0.155 0.000 1.092 121 A CA -0.487 51.622 52.037 0.120 0.000 0.751 121 A CB 1.086 20.132 19.000 0.076 0.000 1.203 121 A HN 0.837 nan 8.150 nan 0.000 0.452 122 Y N 1.969 122.292 120.300 0.039 0.000 2.429 122 Y HA 0.585 5.136 4.550 0.000 0.000 0.342 122 Y C -0.756 175.176 175.900 0.053 0.000 1.004 122 Y CA -0.566 57.555 58.100 0.034 0.000 1.075 122 Y CB 2.086 40.534 38.460 -0.020 0.000 1.214 122 Y HN 0.460 nan 8.280 nan 0.000 0.455 123 V N 6.013 125.780 119.914 -0.245 0.000 2.326 123 V HA 0.635 4.754 4.120 -0.000 0.000 0.281 123 V C 0.239 176.291 176.094 -0.071 0.000 1.015 123 V CA -0.300 61.962 62.300 -0.064 0.000 0.823 123 V CB 0.668 32.450 31.823 -0.067 0.000 1.009 123 V HN 0.964 nan 8.190 nan 0.000 0.436 124 G N 2.461 111.398 108.800 0.229 0.000 2.820 124 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 124 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 124 G C -0.009 174.987 174.900 0.160 0.000 1.323 124 G CA 0.223 45.502 45.100 0.298 0.000 1.055 124 G HN 0.623 nan 8.290 nan 0.000 0.520 125 D N -2.294 118.193 120.400 0.145 0.000 2.266 125 D HA 0.077 4.717 4.640 -0.000 0.000 0.304 125 D C -0.613 175.747 176.300 0.101 0.000 1.080 125 D CA 0.092 54.150 54.000 0.097 0.000 0.850 125 D CB 0.835 41.676 40.800 0.069 0.000 1.515 125 D HN 0.253 nan 8.370 nan 0.000 0.531 126 D N 0.141 120.600 120.400 0.099 0.000 2.493 126 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 126 D C 1.491 177.814 176.300 0.038 0.000 1.049 126 D CA -0.659 53.373 54.000 0.054 0.000 1.008 126 D CB 2.627 43.441 40.800 0.024 0.000 1.398 126 D HN -0.149 nan 8.370 nan 0.000 0.513 127 L N 1.139 122.335 121.223 -0.044 0.000 2.261 127 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 127 L C 2.271 179.168 176.870 0.045 0.000 1.114 127 L CA 0.600 55.427 54.840 -0.022 0.000 0.777 127 L CB -0.200 41.790 42.059 -0.114 0.000 0.910 127 L HN 0.427 nan 8.230 nan 0.000 0.440 128 I N -0.192 120.391 120.570 0.021 0.000 2.756 128 I HA -0.235 3.934 4.170 -0.000 0.000 0.262 128 I C 1.782 177.907 176.117 0.014 0.000 1.225 128 I CA 1.389 62.701 61.300 0.020 0.000 1.472 128 I CB -0.274 37.734 38.000 0.014 0.000 1.094 128 I HN 0.209 nan 8.210 nan 0.000 0.454 129 D N -0.695 119.733 120.400 0.047 0.000 2.323 129 D HA -0.183 4.457 4.640 -0.000 0.000 0.209 129 D C 1.756 177.989 176.300 -0.111 0.000 0.973 129 D CA 0.438 54.423 54.000 -0.026 0.000 0.874 129 D CB -0.284 40.617 40.800 0.169 0.000 0.930 129 D HN 0.571 nan 8.370 nan 0.000 0.521 130 W N 2.258 123.461 121.300 -0.163 0.000 2.355 130 W HA -0.113 4.547 4.660 -0.000 0.000 0.309 130 W C -1.237 175.157 176.519 -0.209 0.000 1.206 130 W CA 0.846 58.095 57.345 -0.160 0.000 1.284 130 W CB -0.942 28.460 29.460 -0.096 0.000 1.145 130 W HN -0.003 nan 8.180 nan 0.000 0.502 131 P HA -0.207 nan 4.420 nan 0.000 0.217 131 P C 1.641 178.577 177.300 -0.606 0.000 1.148 131 P CA 1.970 64.789 63.100 -0.469 0.000 0.828 131 P CB -0.209 31.346 31.700 -0.243 0.000 0.783 132 V N -1.637 117.878 119.914 -0.665 0.000 2.446 132 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 132 V C 2.296 177.845 176.094 -0.909 0.000 1.039 132 V CA 1.475 63.225 62.300 -0.917 0.000 1.045 132 V CB -1.098 30.124 31.823 -1.001 0.000 0.681 132 V HN 0.065 nan 8.190 nan 0.000 0.459 133 M N -0.060 119.079 119.600 -0.769 0.000 2.358 133 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 133 M C 2.134 178.032 176.300 -0.671 0.000 1.064 133 M CA 1.608 56.605 55.300 -0.505 0.000 1.093 133 M CB -0.339 32.199 32.600 -0.104 0.000 1.401 133 M HN 0.408 nan 8.290 nan 0.000 0.440 134 E N 0.734 120.279 120.200 -1.091 0.000 2.107 134 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 134 E C 1.590 177.899 176.600 -0.485 0.000 0.982 134 E CA 1.003 56.806 56.400 -0.996 0.000 0.809 134 E CB 0.267 29.303 29.700 -1.107 0.000 0.756 134 E HN 0.450 nan 8.360 nan 0.000 0.459 135 K N 0.323 120.443 120.400 -0.466 0.000 2.356 135 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 135 K C 0.769 177.300 176.600 -0.116 0.000 1.037 135 K CA 0.320 56.457 56.287 -0.251 0.000 1.014 135 K CB 0.771 33.141 32.500 -0.218 0.000 0.815 135 K HN 0.055 nan 8.250 nan 0.000 0.507 136 V N -1.577 118.225 119.914 -0.188 0.000 3.185 136 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 136 V C 1.351 177.453 176.094 0.013 0.000 1.090 136 V CA -0.041 62.250 62.300 -0.014 0.000 1.107 136 V CB 1.079 32.902 31.823 -0.001 0.000 1.061 136 V HN 0.193 nan 8.190 nan 0.000 0.480 137 G N 1.351 110.185 108.800 0.055 0.000 2.421 137 G HA2 0.068 4.028 3.960 -0.000 0.000 0.217 137 G HA3 0.068 4.028 3.960 -0.000 0.000 0.217 137 G C 0.321 175.252 174.900 0.051 0.000 1.143 137 G CA 0.851 45.979 45.100 0.046 0.000 0.784 137 G HN 0.774 nan 8.290 nan 0.000 0.541 138 L N 1.890 123.153 121.223 0.067 0.000 2.427 138 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 138 L C -0.071 176.869 176.870 0.115 0.000 0.989 138 L CA -0.898 53.992 54.840 0.083 0.000 0.865 138 L CB 1.733 43.832 42.059 0.067 0.000 1.209 138 L HN 0.037 nan 8.230 nan 0.000 0.430 139 S N 3.849 119.627 115.700 0.131 0.000 2.489 139 S HA 0.801 5.271 4.470 -0.000 0.000 0.277 139 S C -0.332 174.391 174.600 0.205 0.000 1.230 139 S CA -0.635 57.669 58.200 0.175 0.000 1.053 139 S CB 1.318 64.635 63.200 0.194 0.000 0.955 139 S HN 0.366 nan 8.310 nan 0.000 0.488 140 V N 2.214 122.256 119.914 0.213 0.000 2.540 140 V HA 0.844 4.964 4.120 -0.000 0.000 0.302 140 V C 0.130 176.312 176.094 0.146 0.000 1.035 140 V CA -0.716 61.696 62.300 0.186 0.000 0.873 140 V CB 1.447 33.386 31.823 0.192 0.000 0.992 140 V HN 1.191 nan 8.190 nan 0.000 0.428 141 A N 3.655 126.516 122.820 0.070 0.000 2.365 141 A HA 0.883 5.203 4.320 -0.000 0.000 0.318 141 A C -0.263 177.302 177.584 -0.032 0.000 1.091 141 A CA -0.619 51.442 52.037 0.039 0.000 0.763 141 A CB 1.731 20.748 19.000 0.030 0.000 1.248 141 A HN 1.377 nan 8.150 nan 0.000 0.442 142 V N 0.146 120.052 119.914 -0.014 0.000 3.185 142 V HA 0.502 4.621 4.120 -0.000 0.000 0.305 142 V C 1.492 177.547 176.094 -0.065 0.000 1.090 142 V CA 0.363 62.638 62.300 -0.042 0.000 1.107 142 V CB 0.247 32.062 31.823 -0.014 0.000 1.061 142 V HN 1.561 nan 8.190 nan 0.000 0.480 143 A N 1.911 124.687 122.820 -0.075 0.000 1.948 143 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 143 A C 1.439 178.991 177.584 -0.054 0.000 1.177 143 A CA 1.924 53.917 52.037 -0.074 0.000 0.636 143 A CB -0.832 18.134 19.000 -0.058 0.000 0.815 143 A HN 1.194 nan 8.150 nan 0.000 0.449 144 D N -1.018 119.360 120.400 -0.037 0.000 2.559 144 D HA 0.495 5.135 4.640 -0.000 0.000 0.234 144 D C 0.395 176.682 176.300 -0.020 0.000 1.226 144 D CA 0.244 54.225 54.000 -0.032 0.000 0.830 144 D CB -0.725 40.061 40.800 -0.024 0.000 1.028 144 D HN 0.379 nan 8.370 nan 0.000 0.492 145 A N 0.579 123.391 122.820 -0.013 0.000 2.429 145 A HA 0.065 4.385 4.320 -0.000 0.000 0.242 145 A C 0.467 178.064 177.584 0.023 0.000 1.088 145 A CA -0.271 51.778 52.037 0.021 0.000 0.784 145 A CB -0.103 18.913 19.000 0.026 0.000 1.038 145 A HN 0.510 nan 8.150 nan 0.000 0.501 146 H N 1.578 120.635 119.070 -0.022 0.000 3.094 146 H HA 0.009 4.565 4.556 -0.000 0.000 0.320 146 H C -1.559 173.741 175.328 -0.048 0.000 1.000 146 H CA -0.733 55.296 56.048 -0.031 0.000 1.413 146 H CB 0.684 30.430 29.762 -0.026 0.000 1.405 146 H HN 0.258 nan 8.280 nan 0.000 0.586 147 P HA -0.204 nan 4.420 nan 0.000 0.218 147 P C 1.621 178.866 177.300 -0.091 0.000 1.152 147 P CA 1.342 64.292 63.100 -0.250 0.000 0.857 147 P CB 0.140 31.636 31.700 -0.340 0.000 0.787 148 L N -2.544 118.732 121.223 0.089 0.000 2.478 148 L HA -0.036 4.304 4.340 -0.000 0.000 0.223 148 L C 2.130 178.977 176.870 -0.039 0.000 1.140 148 L CA 0.353 55.237 54.840 0.074 0.000 0.842 148 L CB -0.372 41.776 42.059 0.149 0.000 0.953 148 L HN 0.009 nan 8.230 nan 0.000 0.452 149 L N -0.562 120.664 121.223 0.005 0.000 2.253 149 L HA 0.047 4.386 4.340 -0.000 0.000 0.205 149 L C 2.188 178.992 176.870 -0.111 0.000 1.078 149 L CA 1.122 55.909 54.840 -0.088 0.000 0.805 149 L CB 0.021 42.089 42.059 0.013 0.000 0.963 149 L HN 0.029 nan 8.230 nan 0.000 0.459 150 I N 0.770 121.299 120.570 -0.070 0.000 2.113 150 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 150 I C -0.445 175.617 176.117 -0.092 0.000 1.064 150 I CA 1.666 62.922 61.300 -0.074 0.000 1.320 150 I CB -1.667 36.289 38.000 -0.073 0.000 1.028 150 I HN 0.278 nan 8.210 nan 0.000 0.406 151 P HA -0.071 nan 4.420 nan 0.000 0.230 151 P C 1.228 178.446 177.300 -0.138 0.000 1.158 151 P CA 1.152 64.188 63.100 -0.107 0.000 0.769 151 P CB -0.050 31.586 31.700 -0.107 0.000 0.807 152 R N -0.492 119.864 120.500 -0.240 0.000 2.161 152 R HA 0.239 4.579 4.340 -0.000 0.000 0.213 152 R C 1.077 177.332 176.300 -0.075 0.000 1.055 152 R CA 0.170 56.035 56.100 -0.391 0.000 0.996 152 R CB -0.323 29.309 30.300 -1.113 0.000 0.901 152 R HN 0.116 nan 8.270 nan 0.000 0.456 153 A N 1.362 124.189 122.820 0.012 0.000 2.386 153 A HA 0.040 4.360 4.320 -0.000 0.000 0.248 153 A C 0.245 177.906 177.584 0.128 0.000 1.082 153 A CA -0.396 51.728 52.037 0.145 0.000 0.789 153 A CB 0.401 19.464 19.000 0.106 0.000 1.025 153 A HN 0.055 nan 8.150 nan 0.000 0.490 154 D N -0.905 119.596 120.400 0.169 0.000 2.117 154 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 154 D C -0.265 176.155 176.300 0.201 0.000 0.982 154 D CA 1.970 56.066 54.000 0.159 0.000 0.828 154 D CB 0.020 40.911 40.800 0.152 0.000 0.967 154 D HN 0.537 nan 8.370 nan 0.000 0.464 155 Y N 0.435 120.766 120.300 0.052 0.000 2.406 155 Y HA 0.385 4.935 4.550 -0.000 0.000 0.340 155 Y C -1.308 174.608 175.900 0.025 0.000 0.975 155 Y CA -1.023 57.096 58.100 0.032 0.000 1.056 155 Y CB 1.558 40.033 38.460 0.025 0.000 1.210 155 Y HN -0.394 nan 8.280 nan 0.000 0.448 156 V N 5.768 125.296 119.914 -0.643 0.000 2.370 156 V HA 0.335 4.455 4.120 -0.000 0.000 0.283 156 V C 0.202 175.720 176.094 -0.959 0.000 1.023 156 V CA -0.578 61.379 62.300 -0.573 0.000 0.857 156 V CB 1.218 32.871 31.823 -0.282 0.000 0.985 156 V HN 0.903 nan 8.190 nan 0.000 0.443 157 T N 2.533 116.688 114.554 -0.666 0.000 2.856 157 T HA 0.256 4.606 4.350 -0.000 0.000 0.306 157 T C 0.948 175.501 174.700 -0.244 0.000 1.062 157 T CA -0.200 61.634 62.100 -0.444 0.000 1.083 157 T CB 1.128 69.886 68.868 -0.184 0.000 0.984 157 T HN 0.519 nan 8.240 nan 0.000 0.542 158 R N 0.282 120.706 120.500 -0.126 0.000 2.140 158 R HA 0.311 4.651 4.340 -0.000 0.000 0.213 158 R C 0.513 176.810 176.300 -0.006 0.000 1.059 158 R CA 0.423 56.507 56.100 -0.027 0.000 1.000 158 R CB -0.027 30.326 30.300 0.087 0.000 0.910 158 R HN 0.604 nan 8.270 nan 0.000 0.455 159 I N 0.956 121.513 120.570 -0.023 0.000 2.440 159 I HA 0.300 4.469 4.170 -0.000 0.000 0.294 159 I C 0.671 176.778 176.117 -0.017 0.000 0.995 159 I CA -1.274 60.030 61.300 0.007 0.000 1.306 159 I CB 0.820 38.839 38.000 0.031 0.000 1.407 159 I HN 0.058 nan 8.210 nan 0.000 0.501 160 A N 4.289 127.108 122.820 -0.001 0.000 2.386 160 A HA 0.519 4.839 4.320 -0.000 0.000 0.246 160 A C 0.840 178.424 177.584 -0.001 0.000 1.089 160 A CA -0.017 52.016 52.037 -0.007 0.000 0.790 160 A CB -0.190 18.809 19.000 -0.001 0.000 1.042 160 A HN 0.921 nan 8.150 nan 0.000 0.497 161 G N -0.966 107.833 108.800 -0.002 0.000 2.305 161 G HA2 0.499 4.459 3.960 -0.000 0.000 0.243 161 G HA3 0.499 4.459 3.960 -0.000 0.000 0.243 161 G C 1.178 176.082 174.900 0.008 0.000 1.288 161 G CA 0.587 45.689 45.100 0.003 0.000 0.901 161 G HN 2.318 nan 8.290 nan 0.000 0.516 162 G N 2.039 110.849 108.800 0.017 0.000 2.203 162 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 162 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 162 G C 1.168 176.088 174.900 0.033 0.000 1.012 162 G CA 0.603 45.717 45.100 0.023 0.000 0.749 162 G HN 0.709 nan 8.290 nan 0.000 0.512 163 R N -0.998 119.524 120.500 0.035 0.000 2.469 163 R HA 0.388 4.728 4.340 -0.000 0.000 0.250 163 R C 1.680 178.014 176.300 0.057 0.000 0.909 163 R CA 1.029 57.154 56.100 0.042 0.000 1.050 163 R CB 0.746 31.067 30.300 0.034 0.000 1.256 163 R HN 1.261 nan 8.270 nan 0.000 0.550 164 G N -0.237 108.596 108.800 0.055 0.000 2.789 164 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.218 164 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.218 164 G C 0.825 175.738 174.900 0.021 0.000 0.980 164 G CA 0.132 45.273 45.100 0.068 0.000 0.848 164 G HN 0.242 nan 8.290 nan 0.000 0.591 165 A N 0.132 122.954 122.820 0.003 0.000 1.930 165 A HA 0.300 4.619 4.320 -0.000 0.000 0.217 165 A C 2.485 180.056 177.584 -0.023 0.000 1.175 165 A CA 2.415 54.431 52.037 -0.034 0.000 0.627 165 A CB -0.338 18.650 19.000 -0.019 0.000 0.815 165 A HN 0.920 nan 8.150 nan 0.000 0.443 166 V N 0.067 119.988 119.914 0.013 0.000 2.307 166 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 166 V C 2.635 178.746 176.094 0.029 0.000 1.045 166 V CA 2.225 64.540 62.300 0.024 0.000 1.024 166 V CB -0.815 31.035 31.823 0.045 0.000 0.651 166 V HN 0.644 nan 8.190 nan 0.000 0.449 167 R N 0.933 121.464 120.500 0.050 0.000 2.091 167 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 167 R C 2.207 178.536 176.300 0.048 0.000 1.136 167 R CA 2.243 58.397 56.100 0.089 0.000 0.959 167 R CB -0.664 29.717 30.300 0.134 0.000 0.856 167 R HN 0.667 nan 8.270 nan 0.000 0.437 168 E N -0.647 119.483 120.200 -0.116 0.000 2.077 168 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 168 E C 1.725 178.224 176.600 -0.167 0.000 0.989 168 E CA 1.688 57.813 56.400 -0.457 0.000 0.800 168 E CB 0.043 29.281 29.700 -0.770 0.000 0.746 168 E HN 0.236 nan 8.360 nan 0.000 0.452 169 V N 0.544 120.428 119.914 -0.051 0.000 2.343 169 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 169 V C 2.569 178.663 176.094 0.001 0.000 1.051 169 V CA 1.654 63.956 62.300 0.003 0.000 1.036 169 V CB -0.524 31.321 31.823 0.037 0.000 0.654 169 V HN 0.543 nan 8.190 nan 0.000 0.451 170 C N 0.129 119.444 119.300 0.024 0.000 2.413 170 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 170 C C 2.527 177.554 174.990 0.061 0.000 1.248 170 C CA 0.937 59.982 59.018 0.045 0.000 1.742 170 C CB -1.076 26.705 27.740 0.068 0.000 2.017 170 C HN 0.597 nan 8.230 nan 0.000 0.481 171 D N 0.389 120.845 120.400 0.093 0.000 2.178 171 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 171 D C 1.905 178.253 176.300 0.079 0.000 0.974 171 D CA 0.829 54.907 54.000 0.131 0.000 0.841 171 D CB -0.402 40.558 40.800 0.266 0.000 0.953 171 D HN 0.371 nan 8.370 nan 0.000 0.478 172 L N 0.585 121.822 121.223 0.022 0.000 2.056 172 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 172 L C 2.175 179.022 176.870 -0.038 0.000 1.078 172 L CA 1.250 56.062 54.840 -0.046 0.000 0.749 172 L CB -0.399 41.552 42.059 -0.181 0.000 0.901 172 L HN -0.036 nan 8.230 nan 0.000 0.433 173 L N -1.349 119.861 121.223 -0.021 0.000 2.093 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 173 L C 2.455 179.327 176.870 0.004 0.000 1.085 173 L CA 1.080 55.914 54.840 -0.010 0.000 0.755 173 L CB -0.589 41.471 42.059 0.000 0.000 0.904 173 L HN 0.286 nan 8.230 nan 0.000 0.435 174 L N -0.730 120.505 121.223 0.019 0.000 2.056 174 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 174 L C 2.528 179.412 176.870 0.022 0.000 1.078 174 L CA 0.730 55.585 54.840 0.026 0.000 0.749 174 L CB -0.448 41.639 42.059 0.045 0.000 0.901 174 L HN 0.228 nan 8.230 nan 0.000 0.433 175 L N 0.220 121.457 121.223 0.023 0.000 2.056 175 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 175 L C 2.573 179.447 176.870 0.006 0.000 1.078 175 L CA 1.968 56.819 54.840 0.018 0.000 0.749 175 L CB -0.685 41.388 42.059 0.023 0.000 0.901 175 L HN 0.131 nan 8.230 nan 0.000 0.433 176 A N -1.276 121.542 122.820 -0.004 0.000 1.969 176 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 176 A C 2.056 179.639 177.584 -0.002 0.000 1.169 176 A CA 1.543 53.574 52.037 -0.009 0.000 0.635 176 A CB -0.445 18.542 19.000 -0.022 0.000 0.810 176 A HN 0.676 nan 8.150 nan 0.000 0.445 177 Q N -1.329 118.472 119.800 0.001 0.000 2.246 177 Q HA 0.315 4.655 4.340 -0.000 0.000 0.202 177 Q C 0.739 176.743 176.000 0.006 0.000 0.883 177 Q CA 0.186 55.991 55.803 0.004 0.000 0.952 177 Q CB 0.281 29.021 28.738 0.004 0.000 1.078 177 Q HN 0.772 nan 8.270 nan 0.000 0.493 178 G N 1.899 110.704 108.800 0.007 0.000 2.273 178 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 178 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 178 G C 0.371 175.277 174.900 0.011 0.000 1.047 178 G CA 0.686 45.791 45.100 0.009 0.000 0.869 178 G HN 0.352 nan 8.290 nan 0.000 0.502 179 K N -1.282 119.127 120.400 0.015 0.000 2.477 179 K HA 0.345 4.665 4.320 -0.000 0.000 0.208 179 K C 1.990 178.605 176.600 0.025 0.000 1.117 179 K CA -0.159 56.137 56.287 0.016 0.000 1.039 179 K CB 0.414 32.921 32.500 0.013 0.000 0.937 179 K HN 0.230 nan 8.250 nan 0.000 0.570 180 L N 1.660 122.901 121.223 0.030 0.000 2.046 180 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 180 L C 1.186 178.083 176.870 0.045 0.000 1.077 180 L CA 2.035 56.901 54.840 0.044 0.000 0.747 180 L CB -0.048 42.036 42.059 0.042 0.000 0.896 180 L HN 0.091 nan 8.230 nan 0.000 0.432 181 D N -0.553 119.867 120.400 0.032 0.000 2.149 181 D HA -0.105 4.534 4.640 -0.000 0.000 0.201 181 D C 1.694 178.013 176.300 0.031 0.000 0.972 181 D CA 0.945 54.963 54.000 0.030 0.000 0.835 181 D CB -0.027 40.785 40.800 0.020 0.000 0.966 181 D HN 0.382 nan 8.370 nan 0.000 0.476 182 E N 0.380 120.595 120.200 0.026 0.000 2.465 182 E HA 0.213 4.562 4.350 -0.000 0.000 0.191 182 E C 0.177 176.789 176.600 0.020 0.000 1.053 182 E CA -0.156 56.256 56.400 0.020 0.000 0.869 182 E CB 0.221 29.929 29.700 0.013 0.000 0.977 182 E HN 0.096 nan 8.360 nan 0.000 0.483 183 A N 1.685 124.524 122.820 0.032 0.000 2.477 183 A HA 0.211 4.531 4.320 -0.000 0.000 0.246 183 A C 0.285 177.879 177.584 0.016 0.000 1.078 183 A CA 0.170 52.223 52.037 0.027 0.000 0.770 183 A CB 0.428 19.462 19.000 0.055 0.000 1.011 183 A HN -0.164 nan 8.150 nan 0.000 0.494 184 K N 1.301 121.678 120.400 -0.039 0.000 2.471 184 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 184 K C -0.173 176.296 176.600 -0.218 0.000 0.938 184 K CA -0.107 56.127 56.287 -0.088 0.000 0.796 184 K CB 2.160 34.628 32.500 -0.053 0.000 1.161 184 K HN 1.021 nan 8.250 nan 0.000 0.425 185 G N 1.513 110.049 108.800 -0.441 0.000 2.682 185 G HA2 0.505 4.464 3.960 -0.000 0.000 0.290 185 G HA3 0.505 4.464 3.960 -0.000 0.000 0.290 185 G C -1.669 172.827 174.900 -0.673 0.000 1.425 185 G CA -0.596 44.118 45.100 -0.644 0.000 0.807 185 G HN 0.311 nan 8.290 nan 0.000 0.482 186 Q N -0.149 119.403 119.800 -0.414 0.000 2.316 186 Q HA 0.569 4.909 4.340 -0.000 0.000 0.264 186 Q C -0.035 175.992 176.000 0.046 0.000 0.987 186 Q CA -0.612 55.115 55.803 -0.126 0.000 0.852 186 Q CB 2.129 30.831 28.738 -0.060 0.000 1.287 186 Q HN 0.438 nan 8.270 nan 0.000 0.448 187 S N 3.792 119.660 115.700 0.280 0.000 3.900 187 S HA 0.348 4.818 4.470 -0.000 0.000 0.248 187 S C -0.159 174.520 174.600 0.133 0.000 1.310 187 S CA -0.321 58.056 58.200 0.295 0.000 0.915 187 S CB -1.125 62.226 63.200 0.251 0.000 1.588 187 S HN 0.538 nan 8.310 nan 0.000 0.472 188 I N 0.000 120.625 120.570 0.092 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.328 61.300 0.047 0.000 1.566 188 I CB 0.000 38.010 38.000 0.016 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494