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 2r8y_1_K 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 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.852 54.840 0.021 0.000 0.813 8 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 A N 1.792 124.627 122.820 0.025 0.000 2.409 9 A HA 0.663 4.983 4.320 -0.000 0.000 0.267 9 A C 0.590 178.194 177.584 0.032 0.000 1.127 9 A CA 0.563 52.618 52.037 0.029 0.000 0.795 9 A CB -0.259 18.752 19.000 0.018 0.000 1.061 9 A HN 2.003 nan 8.150 nan 0.000 0.502 10 T N -1.377 113.208 114.554 0.052 0.000 2.916 10 T HA 0.337 4.687 4.350 -0.000 0.000 0.292 10 T C 1.070 175.784 174.700 0.023 0.000 1.064 10 T CA -0.061 62.076 62.100 0.063 0.000 1.011 10 T CB 0.688 69.640 68.868 0.139 0.000 1.152 10 T HN 1.372 nan 8.240 nan 0.000 0.510 11 C N -0.088 119.172 119.300 -0.066 0.000 2.430 11 C HA 0.122 4.582 4.460 -0.000 0.000 0.288 11 C C 1.537 176.342 174.990 -0.308 0.000 1.448 11 C CA -0.045 58.837 59.018 -0.225 0.000 1.784 11 C CB -2.355 25.171 27.740 -0.357 0.000 1.776 11 C HN 0.819 nan 8.230 nan 0.000 0.547 12 Y N 1.887 122.217 120.300 0.049 0.000 2.458 12 Y HA 0.480 5.030 4.550 -0.000 0.000 0.256 12 Y C 1.538 177.477 175.900 0.065 0.000 1.159 12 Y CA 0.613 58.751 58.100 0.062 0.000 1.261 12 Y CB -0.133 38.385 38.460 0.096 0.000 1.119 12 Y HN 0.632 nan 8.280 nan 0.000 0.524 13 G N 0.009 108.909 108.800 0.166 0.000 2.440 13 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.684 13 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.684 13 G C -3.169 171.806 174.900 0.125 0.000 1.309 13 G CA -1.645 43.529 45.100 0.123 0.000 0.931 13 G HN -0.197 nan 8.290 nan 0.000 0.612 14 P HA 0.404 nan 4.420 nan 0.000 0.267 14 P C 0.238 177.604 177.300 0.110 0.000 1.200 14 P CA 0.092 63.241 63.100 0.082 0.000 0.772 14 P CB 1.083 32.819 31.700 0.061 0.000 0.855 15 V N -0.518 119.448 119.914 0.086 0.000 2.876 15 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 15 V C -0.041 176.085 176.094 0.054 0.000 1.085 15 V CA -1.043 61.311 62.300 0.089 0.000 0.945 15 V CB 1.652 33.487 31.823 0.021 0.000 1.017 15 V HN 0.597 nan 8.190 nan 0.000 0.428 16 S N 2.974 118.711 115.700 0.063 0.000 2.584 16 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 16 S C 1.423 176.038 174.600 0.024 0.000 1.346 16 S CA 0.145 58.372 58.200 0.045 0.000 1.018 16 S CB 1.259 64.492 63.200 0.054 0.000 0.899 16 S HN 2.025 nan 8.310 nan 0.000 0.542 17 A N 1.163 123.996 122.820 0.021 0.000 1.902 17 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 17 A C 1.841 179.433 177.584 0.012 0.000 1.181 17 A CA 1.898 53.943 52.037 0.013 0.000 0.623 17 A CB -1.332 17.676 19.000 0.014 0.000 0.818 17 A HN 0.985 nan 8.150 nan 0.000 0.443 18 D N -0.293 120.119 120.400 0.020 0.000 2.104 18 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 18 D C 1.823 178.134 176.300 0.019 0.000 0.994 18 D CA 1.709 55.722 54.000 0.023 0.000 0.830 18 D CB -0.210 40.610 40.800 0.033 0.000 0.959 18 D HN 0.144 nan 8.370 nan 0.000 0.452 19 V N 0.158 120.083 119.914 0.019 0.000 2.343 19 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 19 V C 2.473 178.540 176.094 -0.045 0.000 1.051 19 V CA 1.770 64.067 62.300 -0.005 0.000 1.036 19 V CB -0.492 31.327 31.823 -0.006 0.000 0.654 19 V HN 0.260 nan 8.190 nan 0.000 0.451 20 M N 0.579 120.155 119.600 -0.039 0.000 2.117 20 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 20 M C 2.068 178.355 176.300 -0.022 0.000 1.065 20 M CA 2.198 57.474 55.300 -0.039 0.000 1.114 20 M CB -0.736 31.850 32.600 -0.024 0.000 1.361 20 M HN 0.274 nan 8.290 nan 0.000 0.408 21 A N -0.530 122.285 122.820 -0.008 0.000 1.930 21 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 21 A C 2.154 179.738 177.584 0.000 0.000 1.175 21 A CA 1.844 53.880 52.037 -0.001 0.000 0.627 21 A CB -0.610 18.393 19.000 0.005 0.000 0.815 21 A HN 0.565 nan 8.150 nan 0.000 0.443 22 K N -0.275 120.126 120.400 0.002 0.000 2.026 22 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 22 K C 2.216 178.816 176.600 -0.000 0.000 1.048 22 K CA 1.218 57.509 56.287 0.007 0.000 0.929 22 K CB -0.325 32.185 32.500 0.017 0.000 0.713 22 K HN 0.424 nan 8.250 nan 0.000 0.439 23 A N 1.365 124.174 122.820 -0.018 0.000 2.067 23 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 23 A C 2.017 179.592 177.584 -0.014 0.000 1.158 23 A CA 1.202 53.223 52.037 -0.026 0.000 0.661 23 A CB -0.265 18.698 19.000 -0.063 0.000 0.801 23 A HN 0.247 nan 8.150 nan 0.000 0.452 24 E N 0.646 120.840 120.200 -0.010 0.000 2.152 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 24 E C 0.701 177.301 176.600 0.000 0.000 0.983 24 E CA 1.123 57.520 56.400 -0.004 0.000 0.818 24 E CB -0.198 29.500 29.700 -0.003 0.000 0.758 24 E HN 0.789 nan 8.360 nan 0.000 0.467 25 N N 0.112 118.814 118.700 0.003 0.000 2.268 25 N HA 0.083 4.823 4.740 -0.000 0.000 0.204 25 N C -0.375 175.141 175.510 0.010 0.000 1.124 25 N CA -0.333 52.721 53.050 0.006 0.000 0.838 25 N CB 0.617 39.109 38.487 0.008 0.000 0.994 25 N HN 0.018 nan 8.380 nan 0.000 0.489 26 I N 1.423 121.999 120.570 0.010 0.000 2.452 26 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 26 I C 1.192 177.316 176.117 0.012 0.000 1.079 26 I CA 0.385 61.694 61.300 0.015 0.000 1.387 26 I CB 0.906 38.916 38.000 0.015 0.000 1.404 26 I HN 0.172 nan 8.210 nan 0.000 0.522 27 R N 4.240 124.748 120.500 0.013 0.000 2.250 27 R HA 0.262 4.602 4.340 -0.000 0.000 0.194 27 R C -0.197 176.107 176.300 0.006 0.000 0.927 27 R CA 0.025 56.129 56.100 0.007 0.000 1.052 27 R CB 0.437 30.738 30.300 0.002 0.000 1.055 27 R HN 0.414 nan 8.270 nan 0.000 0.537 28 L N 1.294 122.526 121.223 0.014 0.000 2.381 28 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 28 L C -1.484 175.404 176.870 0.030 0.000 0.988 28 L CA -0.969 53.879 54.840 0.014 0.000 0.824 28 L CB 1.788 43.850 42.059 0.006 0.000 1.263 28 L HN -0.162 nan 8.230 nan 0.000 0.410 29 L N 6.646 127.881 121.223 0.018 0.000 2.276 29 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 29 L C -0.962 175.901 176.870 -0.011 0.000 1.024 29 L CA -0.023 54.823 54.840 0.009 0.000 0.826 29 L CB 0.716 42.777 42.059 0.004 0.000 1.211 29 L HN 0.553 nan 8.230 nan 0.000 0.422 30 I N 6.100 126.647 120.570 -0.038 0.000 2.353 30 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 30 I C -0.610 175.285 176.117 -0.370 0.000 0.992 30 I CA -0.538 60.687 61.300 -0.125 0.000 1.268 30 I CB 1.228 39.216 38.000 -0.020 0.000 1.387 30 I HN 0.464 nan 8.210 nan 0.000 0.478 31 L N 4.861 125.908 121.223 -0.293 0.000 2.365 31 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 31 L C -0.436 176.281 176.870 -0.256 0.000 1.000 31 L CA -0.778 53.887 54.840 -0.291 0.000 0.819 31 L CB 1.954 43.954 42.059 -0.098 0.000 1.284 31 L HN 0.512 nan 8.230 nan 0.000 0.418 32 D N 1.011 121.256 120.400 -0.258 0.000 2.358 32 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 32 D C 0.415 176.730 176.300 0.025 0.000 1.163 32 D CA -0.317 53.655 54.000 -0.046 0.000 0.945 32 D CB 1.783 42.606 40.800 0.038 0.000 1.152 32 D HN 0.188 nan 8.370 nan 0.000 0.451 33 V N 0.680 120.639 119.914 0.075 0.000 2.543 33 V HA 0.050 4.170 4.120 -0.000 0.000 0.232 33 V C 0.305 176.435 176.094 0.061 0.000 1.087 33 V CA 0.630 62.998 62.300 0.113 0.000 1.113 33 V CB -0.380 31.538 31.823 0.158 0.000 0.779 33 V HN 0.586 nan 8.190 nan 0.000 0.495 34 D N 0.907 121.332 120.400 0.042 0.000 2.358 34 D HA 0.385 5.025 4.640 -0.000 0.000 0.258 34 D C 1.093 177.403 176.300 0.016 0.000 1.223 34 D CA 1.338 55.343 54.000 0.008 0.000 0.886 34 D CB 0.980 41.786 40.800 0.010 0.000 1.120 34 D HN 0.584 nan 8.370 nan 0.000 0.482 35 G N 1.268 110.069 108.800 0.002 0.000 2.195 35 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 35 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 35 G C 0.843 175.755 174.900 0.020 0.000 0.984 35 G CA 0.292 45.399 45.100 0.012 0.000 0.633 35 G HN 0.470 nan 8.290 nan 0.000 0.525 36 V N -0.036 119.893 119.914 0.025 0.000 2.870 36 V HA 0.344 4.464 4.120 -0.000 0.000 0.232 36 V C 2.338 178.458 176.094 0.043 0.000 1.161 36 V CA 1.341 63.658 62.300 0.030 0.000 1.204 36 V CB -0.178 31.659 31.823 0.024 0.000 1.003 36 V HN 0.186 nan 8.190 nan 0.000 0.499 37 L N 1.171 122.437 121.223 0.072 0.000 2.554 37 L HA 0.168 4.508 4.340 -0.000 0.000 0.226 37 L C 0.950 177.854 176.870 0.057 0.000 1.137 37 L CA 0.588 55.511 54.840 0.139 0.000 0.863 37 L CB -0.027 42.214 42.059 0.302 0.000 0.985 37 L HN 0.503 nan 8.230 nan 0.000 0.451 38 S N -2.689 112.989 115.700 -0.037 0.000 2.704 38 S HA 0.263 4.733 4.470 -0.000 0.000 0.296 38 S C 0.054 174.630 174.600 -0.040 0.000 1.138 38 S CA -0.528 57.608 58.200 -0.106 0.000 0.875 38 S CB 1.446 64.514 63.200 -0.221 0.000 1.151 38 S HN 0.159 nan 8.310 nan 0.000 0.500 39 D N -0.888 119.494 120.400 -0.030 0.000 2.325 39 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 39 D C 1.322 177.612 176.300 -0.018 0.000 1.122 39 D CA 0.537 54.530 54.000 -0.011 0.000 0.850 39 D CB -0.653 40.149 40.800 0.002 0.000 0.921 39 D HN 1.387 nan 8.370 nan 0.000 0.513 40 G N -0.079 108.704 108.800 -0.029 0.000 2.176 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 40 G C 0.043 174.916 174.900 -0.046 0.000 0.979 40 G CA 0.160 45.244 45.100 -0.028 0.000 0.641 40 G HN 0.408 nan 8.290 nan 0.000 0.530 41 L N 1.221 122.410 121.223 -0.057 0.000 2.350 41 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 41 L C 0.330 177.142 176.870 -0.097 0.000 1.099 41 L CA -0.890 53.877 54.840 -0.122 0.000 0.808 41 L CB 1.039 42.985 42.059 -0.189 0.000 1.149 41 L HN -0.035 nan 8.230 nan 0.000 0.442 42 I N 2.952 123.429 120.570 -0.156 0.000 2.411 42 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 42 I C -0.557 175.481 176.117 -0.132 0.000 1.012 42 I CA -0.584 60.677 61.300 -0.064 0.000 1.119 42 I CB 1.075 39.053 38.000 -0.037 0.000 1.261 42 I HN 0.364 nan 8.210 nan 0.000 0.448 43 Y N 6.537 126.822 120.300 -0.025 0.000 2.365 43 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 43 Y C 0.463 176.358 175.900 -0.007 0.000 1.016 43 Y CA -0.120 57.971 58.100 -0.015 0.000 1.196 43 Y CB 1.066 39.516 38.460 -0.016 0.000 1.167 43 Y HN 0.418 nan 8.280 nan 0.000 0.509 44 M N 2.678 122.336 119.600 0.098 0.000 2.464 44 M HA 0.629 5.109 4.480 -0.000 0.000 0.308 44 M C 0.198 176.535 176.300 0.061 0.000 1.127 44 M CA -0.583 54.755 55.300 0.064 0.000 0.913 44 M CB 2.398 35.013 32.600 0.025 0.000 1.689 44 M HN 0.789 nan 8.290 nan 0.000 0.445 45 G N 0.425 109.256 108.800 0.051 0.000 2.568 45 G HA2 0.355 4.315 3.960 -0.000 0.000 0.313 45 G HA3 0.355 4.315 3.960 -0.000 0.000 0.313 45 G C 0.085 175.002 174.900 0.028 0.000 1.227 45 G CA -0.592 44.534 45.100 0.042 0.000 0.979 45 G HN 0.720 nan 8.290 nan 0.000 0.486 46 N N -0.240 118.474 118.700 0.024 0.000 2.309 46 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 46 N C 1.348 176.867 175.510 0.016 0.000 1.018 46 N CA 0.758 53.818 53.050 0.018 0.000 0.876 46 N CB 0.021 38.517 38.487 0.015 0.000 0.972 46 N HN 0.571 nan 8.380 nan 0.000 0.434 47 N N -0.215 118.496 118.700 0.018 0.000 2.313 47 N HA 0.152 4.892 4.740 -0.000 0.000 0.207 47 N C 0.681 176.201 175.510 0.018 0.000 1.141 47 N CA 0.244 53.304 53.050 0.016 0.000 0.830 47 N CB 0.446 38.942 38.487 0.015 0.000 1.008 47 N HN 0.161 nan 8.380 nan 0.000 0.481 48 G N 0.946 109.758 108.800 0.020 0.000 2.148 48 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 48 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 48 G C -0.237 174.679 174.900 0.027 0.000 0.981 48 G CA -0.041 45.072 45.100 0.022 0.000 0.670 48 G HN 0.389 nan 8.290 nan 0.000 0.528 49 E N 0.346 120.564 120.200 0.029 0.000 2.404 49 E HA 0.542 4.892 4.350 -0.000 0.000 0.261 49 E C 0.374 177.002 176.600 0.047 0.000 1.074 49 E CA 0.222 56.643 56.400 0.034 0.000 0.917 49 E CB 0.887 30.606 29.700 0.032 0.000 0.965 49 E HN 0.504 nan 8.360 nan 0.000 0.433 50 E N 1.698 121.928 120.200 0.051 0.000 2.292 50 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 50 E C -1.489 175.153 176.600 0.071 0.000 0.881 50 E CA -0.551 55.890 56.400 0.068 0.000 0.754 50 E CB 0.971 30.706 29.700 0.059 0.000 1.201 50 E HN 0.389 nan 8.360 nan 0.000 0.425 51 L N 2.811 124.094 121.223 0.100 0.000 2.350 51 L HA 0.655 4.995 4.340 -0.000 0.000 0.260 51 L C -0.555 176.369 176.870 0.090 0.000 1.015 51 L CA -0.867 54.008 54.840 0.059 0.000 0.821 51 L CB 2.277 44.310 42.059 -0.044 0.000 1.370 51 L HN 0.409 nan 8.230 nan 0.000 0.416 52 K N 0.801 121.207 120.400 0.011 0.000 2.502 52 K HA 0.787 5.107 4.320 -0.000 0.000 0.257 52 K C -1.651 174.828 176.600 -0.202 0.000 0.938 52 K CA -0.634 55.599 56.287 -0.089 0.000 0.819 52 K CB 2.432 34.813 32.500 -0.198 0.000 1.333 52 K HN 0.667 nan 8.250 nan 0.000 0.434 53 A N 3.734 126.398 122.820 -0.260 0.000 2.271 53 A HA 0.653 4.973 4.320 -0.000 0.000 0.317 53 A C -1.218 176.158 177.584 -0.346 0.000 1.245 53 A CA -0.490 51.427 52.037 -0.200 0.000 0.857 53 A CB -0.055 18.892 19.000 -0.089 0.000 1.175 53 A HN 0.523 nan 8.150 nan 0.000 0.512 54 F N 0.824 120.787 119.950 0.023 0.000 2.497 54 F HA 0.440 4.967 4.527 0.000 0.000 0.331 54 F C 0.646 176.461 175.800 0.026 0.000 1.060 54 F CA -0.534 57.483 58.000 0.027 0.000 0.989 54 F CB 1.914 40.929 39.000 0.024 0.000 1.245 54 F HN 0.656 nan 8.300 nan 0.000 0.486 55 N N -0.166 118.674 118.700 0.234 0.000 2.408 55 N HA 0.342 5.082 4.740 -0.000 0.000 0.280 55 N C 0.700 176.290 175.510 0.133 0.000 1.002 55 N CA -0.550 52.584 53.050 0.141 0.000 0.907 55 N CB 1.646 40.197 38.487 0.105 0.000 1.161 55 N HN 0.530 nan 8.380 nan 0.000 0.488 56 V N 2.003 121.979 119.914 0.104 0.000 2.594 56 V HA -0.133 3.987 4.120 -0.000 0.000 0.253 56 V C 1.874 178.036 176.094 0.113 0.000 1.069 56 V CA 1.233 63.591 62.300 0.097 0.000 1.082 56 V CB -0.513 31.355 31.823 0.075 0.000 0.680 56 V HN 0.673 nan 8.190 nan 0.000 0.469 57 R N 0.289 120.849 120.500 0.099 0.000 2.115 57 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 57 R C 2.024 178.411 176.300 0.145 0.000 1.100 57 R CA 1.414 57.577 56.100 0.104 0.000 0.980 57 R CB -0.497 29.843 30.300 0.066 0.000 0.875 57 R HN 0.553 nan 8.270 nan 0.000 0.445 58 D N 0.120 120.595 120.400 0.125 0.000 2.144 58 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 58 D C 1.881 178.249 176.300 0.113 0.000 0.978 58 D CA 1.362 55.433 54.000 0.118 0.000 0.833 58 D CB -0.382 40.488 40.800 0.116 0.000 0.961 58 D HN 0.327 nan 8.370 nan 0.000 0.470 59 G N -0.083 108.783 108.800 0.111 0.000 2.446 59 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 59 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 59 G C 1.616 176.575 174.900 0.098 0.000 1.168 59 G CA 0.663 45.809 45.100 0.078 0.000 0.771 59 G HN 0.289 nan 8.290 nan 0.000 0.551 60 Y N 1.918 122.232 120.300 0.025 0.000 2.181 60 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 60 Y C 2.800 178.717 175.900 0.028 0.000 1.146 60 Y CA 1.703 59.818 58.100 0.025 0.000 1.164 60 Y CB -0.468 38.011 38.460 0.031 0.000 0.982 60 Y HN 0.138 nan 8.280 nan 0.000 0.515 61 G N 0.218 109.159 108.800 0.235 0.000 2.421 61 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 61 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 61 G C 1.722 176.648 174.900 0.043 0.000 1.171 61 G CA 1.314 46.501 45.100 0.145 0.000 0.775 61 G HN 0.484 nan 8.290 nan 0.000 0.543 62 I N 0.176 120.765 120.570 0.032 0.000 2.208 62 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 62 I C 3.004 179.101 176.117 -0.033 0.000 1.097 62 I CA 0.793 62.094 61.300 0.002 0.000 1.363 62 I CB -0.120 37.881 38.000 0.001 0.000 1.051 62 I HN -0.002 nan 8.210 nan 0.000 0.413 63 R N 0.261 120.719 120.500 -0.069 0.000 2.073 63 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 63 R C 2.382 178.604 176.300 -0.131 0.000 1.134 63 R CA 1.513 57.544 56.100 -0.114 0.000 0.952 63 R CB -1.499 28.696 30.300 -0.174 0.000 0.850 63 R HN 0.404 nan 8.270 nan 0.000 0.433 64 C N 0.322 119.519 119.300 -0.171 0.000 2.413 64 C HA -0.094 4.366 4.460 -0.000 0.000 0.276 64 C C 2.874 177.832 174.990 -0.054 0.000 1.248 64 C CA 0.785 59.726 59.018 -0.127 0.000 1.742 64 C CB -1.163 26.519 27.740 -0.098 0.000 2.017 64 C HN 0.565 nan 8.230 nan 0.000 0.481 65 A N 0.253 123.055 122.820 -0.030 0.000 1.873 65 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 65 A C 2.080 179.657 177.584 -0.012 0.000 1.186 65 A CA 1.440 53.471 52.037 -0.010 0.000 0.616 65 A CB -0.608 18.393 19.000 0.002 0.000 0.823 65 A HN 0.593 nan 8.150 nan 0.000 0.442 66 L N 0.034 121.246 121.223 -0.018 0.000 2.083 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 66 L C 2.489 179.349 176.870 -0.017 0.000 1.083 66 L CA 1.673 56.507 54.840 -0.011 0.000 0.752 66 L CB -0.654 41.397 42.059 -0.012 0.000 0.899 66 L HN 0.603 nan 8.230 nan 0.000 0.433 67 T N -5.387 109.147 114.554 -0.032 0.000 3.219 67 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 67 T C 0.947 175.633 174.700 -0.024 0.000 1.099 67 T CA 0.142 62.223 62.100 -0.032 0.000 0.988 67 T CB 0.102 68.940 68.868 -0.050 0.000 0.999 67 T HN 0.087 nan 8.240 nan 0.000 0.550 68 S N 1.454 117.143 115.700 -0.017 0.000 2.902 68 S HA 0.299 4.769 4.470 -0.000 0.000 0.250 68 S C -0.059 174.538 174.600 -0.004 0.000 1.046 68 S CA -0.469 57.725 58.200 -0.010 0.000 1.069 68 S CB -0.052 63.143 63.200 -0.009 0.000 0.967 68 S HN 0.534 nan 8.310 nan 0.000 0.530 69 D N 1.306 121.704 120.400 -0.002 0.000 2.870 69 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 69 D C -0.672 175.630 176.300 0.003 0.000 1.147 69 D CA 0.757 54.757 54.000 0.001 0.000 0.757 69 D CB -1.288 39.512 40.800 0.001 0.000 1.091 69 D HN 0.548 nan 8.370 nan 0.000 0.429 70 I N 0.792 121.364 120.570 0.003 0.000 2.390 70 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 70 I C 0.590 176.713 176.117 0.010 0.000 1.016 70 I CA -0.926 60.378 61.300 0.006 0.000 1.151 70 I CB 1.429 39.433 38.000 0.006 0.000 1.293 70 I HN -0.125 nan 8.210 nan 0.000 0.458 71 E N 4.755 124.962 120.200 0.010 0.000 2.390 71 E HA 0.335 4.685 4.350 -0.000 0.000 0.261 71 E C -0.732 175.881 176.600 0.023 0.000 1.076 71 E CA -0.114 56.299 56.400 0.021 0.000 0.905 71 E CB 2.029 31.733 29.700 0.005 0.000 0.984 71 E HN 0.221 nan 8.360 nan 0.000 0.427 72 V N 1.510 121.452 119.914 0.048 0.000 2.540 72 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 72 V C -0.117 176.031 176.094 0.090 0.000 1.035 72 V CA -0.714 61.613 62.300 0.046 0.000 0.873 72 V CB 1.620 33.462 31.823 0.031 0.000 0.992 72 V HN 0.751 nan 8.190 nan 0.000 0.428 73 A N 5.081 127.948 122.820 0.079 0.000 2.469 73 A HA 0.976 5.296 4.320 -0.000 0.000 0.299 73 A C -1.195 176.457 177.584 0.113 0.000 1.098 73 A CA -0.644 51.483 52.037 0.150 0.000 0.737 73 A CB 1.611 20.708 19.000 0.162 0.000 1.312 73 A HN 0.728 nan 8.150 nan 0.000 0.414 74 I N 1.103 121.785 120.570 0.186 0.000 2.499 74 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 74 I C -1.219 175.036 176.117 0.230 0.000 1.048 74 I CA -0.198 61.187 61.300 0.142 0.000 1.062 74 I CB 1.866 39.933 38.000 0.111 0.000 1.238 74 I HN 0.475 nan 8.210 nan 0.000 0.426 75 I N 5.000 125.663 120.570 0.154 0.000 2.439 75 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 75 I C -0.308 175.903 176.117 0.155 0.000 1.021 75 I CA -0.321 61.092 61.300 0.188 0.000 1.091 75 I CB 2.146 40.240 38.000 0.157 0.000 1.242 75 I HN 0.451 nan 8.210 nan 0.000 0.439 76 T N 2.776 117.424 114.554 0.155 0.000 2.909 76 T HA 0.471 4.821 4.350 -0.000 0.000 0.299 76 T C 0.923 175.688 174.700 0.109 0.000 1.073 76 T CA -0.179 61.996 62.100 0.124 0.000 0.999 76 T CB 1.803 70.741 68.868 0.116 0.000 1.098 76 T HN 0.726 nan 8.240 nan 0.000 0.477 77 G N 2.508 111.361 108.800 0.088 0.000 2.421 77 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 77 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 77 G C 0.724 175.662 174.900 0.063 0.000 1.143 77 G CA 0.276 45.418 45.100 0.070 0.000 0.784 77 G HN 0.640 nan 8.290 nan 0.000 0.541 78 R N -0.326 120.213 120.500 0.064 0.000 2.543 78 R HA 0.564 4.904 4.340 -0.000 0.000 0.268 78 R C -0.554 175.786 176.300 0.066 0.000 1.067 78 R CA -0.437 55.697 56.100 0.057 0.000 1.142 78 R CB 0.927 31.258 30.300 0.052 0.000 1.110 78 R HN 0.022 nan 8.270 nan 0.000 0.549 79 K N 0.641 121.075 120.400 0.057 0.000 2.507 79 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 79 K C -1.916 174.716 176.600 0.054 0.000 0.943 79 K CA -0.390 55.931 56.287 0.056 0.000 0.808 79 K CB 1.866 34.394 32.500 0.047 0.000 1.142 79 K HN 0.702 nan 8.250 nan 0.000 0.426 80 A N 3.263 126.120 122.820 0.062 0.000 2.574 80 A HA 0.311 4.631 4.320 -0.000 0.000 0.297 80 A C -0.158 177.462 177.584 0.060 0.000 1.062 80 A CA -0.733 51.342 52.037 0.062 0.000 0.686 80 A CB 1.667 20.713 19.000 0.076 0.000 1.285 80 A HN 0.777 nan 8.150 nan 0.000 0.403 81 K N 1.275 121.704 120.400 0.048 0.000 2.148 81 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 81 K C 1.606 178.234 176.600 0.046 0.000 1.050 81 K CA 2.492 58.801 56.287 0.037 0.000 0.942 81 K CB -0.718 31.798 32.500 0.027 0.000 0.724 81 K HN 0.893 nan 8.250 nan 0.000 0.446 82 L N -1.619 119.649 121.223 0.074 0.000 2.127 82 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 82 L C 1.817 178.758 176.870 0.118 0.000 1.089 82 L CA 1.405 56.307 54.840 0.104 0.000 0.757 82 L CB -1.034 41.112 42.059 0.146 0.000 0.899 82 L HN -0.089 nan 8.230 nan 0.000 0.434 83 V N 0.276 120.271 119.914 0.134 0.000 2.427 83 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 83 V C 2.669 178.766 176.094 0.005 0.000 1.051 83 V CA 1.934 64.304 62.300 0.117 0.000 1.048 83 V CB -0.745 31.172 31.823 0.157 0.000 0.666 83 V HN 0.528 nan 8.190 nan 0.000 0.456 84 E N 0.181 120.387 120.200 0.009 0.000 2.077 84 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 84 E C 1.952 178.526 176.600 -0.043 0.000 0.989 84 E CA 1.593 57.980 56.400 -0.022 0.000 0.800 84 E CB -0.227 29.464 29.700 -0.015 0.000 0.746 84 E HN 0.596 nan 8.360 nan 0.000 0.452 85 D N 0.148 120.530 120.400 -0.031 0.000 2.144 85 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 85 D C 1.930 178.173 176.300 -0.095 0.000 0.984 85 D CA 0.881 54.855 54.000 -0.044 0.000 0.834 85 D CB -0.137 40.655 40.800 -0.014 0.000 0.955 85 D HN -0.057 nan 8.370 nan 0.000 0.465 86 R N 0.642 121.045 120.500 -0.162 0.000 2.070 86 R HA -0.055 4.285 4.340 -0.000 0.000 0.233 86 R C 2.167 178.314 176.300 -0.256 0.000 1.137 86 R CA 1.349 57.243 56.100 -0.342 0.000 0.945 86 R CB -1.107 28.699 30.300 -0.823 0.000 0.845 86 R HN 0.183 nan 8.270 nan 0.000 0.430 87 C N 0.128 119.316 119.300 -0.187 0.000 2.401 87 C HA -0.062 4.398 4.460 -0.000 0.000 0.276 87 C C 2.768 177.701 174.990 -0.095 0.000 1.233 87 C CA 0.836 59.782 59.018 -0.120 0.000 1.753 87 C CB -1.401 26.293 27.740 -0.077 0.000 2.029 87 C HN 0.672 nan 8.230 nan 0.000 0.478 88 A N 0.405 123.173 122.820 -0.086 0.000 1.883 88 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 88 A C 2.193 179.737 177.584 -0.067 0.000 1.186 88 A CA 2.628 54.624 52.037 -0.068 0.000 0.624 88 A CB -1.267 17.700 19.000 -0.056 0.000 0.822 88 A HN 0.566 nan 8.150 nan 0.000 0.444 89 T N 0.388 114.894 114.554 -0.079 0.000 2.699 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 89 T C 1.555 176.214 174.700 -0.067 0.000 1.036 89 T CA 1.660 63.718 62.100 -0.070 0.000 1.147 89 T CB -0.325 68.492 68.868 -0.085 0.000 0.862 89 T HN 0.377 nan 8.240 nan 0.000 0.446 90 L N -0.190 120.984 121.223 -0.083 0.000 2.585 90 L HA 0.324 4.664 4.340 -0.000 0.000 0.226 90 L C 1.877 178.715 176.870 -0.054 0.000 1.113 90 L CA 0.290 55.088 54.840 -0.070 0.000 0.876 90 L CB -0.181 41.827 42.059 -0.085 0.000 1.072 90 L HN 0.480 nan 8.230 nan 0.000 0.468 91 G N 1.267 110.036 108.800 -0.052 0.000 2.143 91 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 91 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 91 G C 0.190 175.071 174.900 -0.031 0.000 0.991 91 G CA -0.229 44.846 45.100 -0.041 0.000 0.689 91 G HN 0.283 nan 8.290 nan 0.000 0.522 92 I N 1.610 122.159 120.570 -0.035 0.000 2.471 92 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 92 I C 1.792 177.886 176.117 -0.039 0.000 1.079 92 I CA 0.809 62.102 61.300 -0.012 0.000 1.398 92 I CB 1.191 39.185 38.000 -0.010 0.000 1.403 92 I HN 0.278 nan 8.210 nan 0.000 0.530 93 T N 0.295 114.819 114.554 -0.049 0.000 2.985 93 T HA 0.162 4.512 4.350 -0.000 0.000 0.254 93 T C 0.376 174.874 174.700 -0.337 0.000 1.021 93 T CA -0.006 61.980 62.100 -0.191 0.000 0.957 93 T CB -0.168 68.552 68.868 -0.246 0.000 1.047 93 T HN 0.496 nan 8.240 nan 0.000 0.511 94 H N 0.856 119.927 119.070 0.002 0.000 2.638 94 H HA 0.697 5.253 4.556 -0.000 0.000 0.303 94 H C -1.219 174.135 175.328 0.043 0.000 1.034 94 H CA -0.762 55.304 56.048 0.030 0.000 1.225 94 H CB 1.264 31.111 29.762 0.141 0.000 1.394 94 H HN 0.106 nan 8.280 nan 0.000 0.477 95 L N 4.138 125.331 121.223 -0.050 0.000 2.436 95 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 95 L C -1.902 174.837 176.870 -0.219 0.000 0.974 95 L CA -0.763 54.063 54.840 -0.023 0.000 0.826 95 L CB 0.897 42.929 42.059 -0.045 0.000 1.291 95 L HN 0.514 nan 8.230 nan 0.000 0.406 96 Y N 3.725 124.069 120.300 0.073 0.000 2.594 96 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 96 Y C -0.072 175.869 175.900 0.068 0.000 1.019 96 Y CA -0.547 57.597 58.100 0.073 0.000 1.306 96 Y CB 1.226 39.740 38.460 0.090 0.000 1.094 96 Y HN 0.510 nan 8.280 nan 0.000 0.534 97 Q N 0.396 120.281 119.800 0.141 0.000 2.204 97 Q HA 0.529 4.869 4.340 -0.000 0.000 0.254 97 Q C 0.876 176.937 176.000 0.101 0.000 0.981 97 Q CA -0.228 55.642 55.803 0.112 0.000 0.897 97 Q CB 1.892 30.674 28.738 0.074 0.000 1.273 97 Q HN 0.936 nan 8.270 nan 0.000 0.464 98 G N 1.066 109.917 108.800 0.086 0.000 2.166 98 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 98 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 98 G C 0.035 174.981 174.900 0.077 0.000 0.986 98 G CA 0.684 45.826 45.100 0.071 0.000 0.683 98 G HN 0.469 nan 8.290 nan 0.000 0.527 99 Q N 0.084 119.943 119.800 0.098 0.000 2.368 99 Q HA 0.732 5.072 4.340 -0.000 0.000 0.256 99 Q C 1.124 177.170 176.000 0.077 0.000 0.980 99 Q CA 0.230 56.091 55.803 0.097 0.000 0.887 99 Q CB 1.204 30.024 28.738 0.137 0.000 1.221 99 Q HN 0.097 nan 8.270 nan 0.000 0.458 100 S N 2.570 118.304 115.700 0.056 0.000 2.497 100 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 100 S C 0.306 174.923 174.600 0.029 0.000 1.037 100 S CA -0.125 58.100 58.200 0.042 0.000 0.920 100 S CB 0.235 63.454 63.200 0.033 0.000 0.800 100 S HN 0.625 nan 8.310 nan 0.000 0.505 101 N N 2.376 121.093 118.700 0.028 0.000 2.719 101 N HA 0.163 4.903 4.740 -0.000 0.000 0.243 101 N C 0.508 176.029 175.510 0.018 0.000 1.104 101 N CA 0.023 53.081 53.050 0.015 0.000 0.981 101 N CB 0.258 38.754 38.487 0.015 0.000 1.290 101 N HN 0.159 nan 8.380 nan 0.000 0.513 102 K N 2.119 122.521 120.400 0.004 0.000 2.365 102 K HA 0.017 4.337 4.320 -0.000 0.000 0.199 102 K C 1.356 177.962 176.600 0.010 0.000 1.045 102 K CA 0.523 56.815 56.287 0.008 0.000 0.962 102 K CB 0.305 32.805 32.500 -0.001 0.000 0.759 102 K HN 0.480 nan 8.250 nan 0.000 0.469 103 L N 0.865 122.090 121.223 0.003 0.000 2.141 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 103 L C 2.167 179.081 176.870 0.074 0.000 1.094 103 L CA 0.954 55.836 54.840 0.071 0.000 0.763 103 L CB -0.368 41.706 42.059 0.025 0.000 0.908 103 L HN 0.154 nan 8.230 nan 0.000 0.437 104 I N -0.177 120.412 120.570 0.033 0.000 2.142 104 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 104 I C 2.810 178.925 176.117 -0.003 0.000 1.078 104 I CA 1.380 62.693 61.300 0.022 0.000 1.343 104 I CB -0.592 37.430 38.000 0.036 0.000 1.046 104 I HN 0.179 nan 8.210 nan 0.000 0.405 105 A N 0.566 123.362 122.820 -0.039 0.000 1.902 105 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 105 A C 2.326 179.711 177.584 -0.331 0.000 1.181 105 A CA 1.419 53.287 52.037 -0.281 0.000 0.623 105 A CB -1.064 17.698 19.000 -0.397 0.000 0.818 105 A HN 0.491 nan 8.150 nan 0.000 0.443 106 F N 1.207 120.998 119.950 -0.266 0.000 2.069 106 F HA -0.209 4.318 4.527 0.000 0.000 0.298 106 F C 2.523 178.237 175.800 -0.143 0.000 1.113 106 F CA 1.958 59.843 58.000 -0.191 0.000 1.214 106 F CB -0.078 38.839 39.000 -0.138 0.000 0.978 106 F HN 0.217 nan 8.300 nan 0.000 0.474 107 S N -0.393 115.162 115.700 -0.242 0.000 2.419 107 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 107 S C 1.437 175.918 174.600 -0.198 0.000 1.016 107 S CA 1.469 59.495 58.200 -0.289 0.000 0.974 107 S CB -0.494 62.628 63.200 -0.130 0.000 0.786 107 S HN 0.572 nan 8.310 nan 0.000 0.492 108 D N 1.242 121.567 120.400 -0.124 0.000 2.123 108 D HA 0.010 4.650 4.640 -0.000 0.000 0.200 108 D C 1.865 178.151 176.300 -0.023 0.000 0.976 108 D CA 0.686 54.670 54.000 -0.027 0.000 0.831 108 D CB -0.177 40.680 40.800 0.094 0.000 0.974 108 D HN 0.230 nan 8.370 nan 0.000 0.469 109 L N 0.094 121.251 121.223 -0.110 0.000 1.994 109 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 109 L C 2.344 179.133 176.870 -0.135 0.000 1.071 109 L CA 0.911 55.704 54.840 -0.078 0.000 0.745 109 L CB -0.255 41.722 42.059 -0.137 0.000 0.892 109 L HN 0.235 nan 8.230 nan 0.000 0.431 110 L N -0.585 120.486 121.223 -0.254 0.000 2.217 110 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 110 L C 2.969 179.742 176.870 -0.162 0.000 1.107 110 L CA 1.213 55.903 54.840 -0.251 0.000 0.783 110 L CB -1.180 40.625 42.059 -0.423 0.000 0.919 110 L HN 0.361 nan 8.230 nan 0.000 0.442 111 E N 1.290 121.409 120.200 -0.135 0.000 2.072 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 111 E C 2.143 178.720 176.600 -0.039 0.000 0.982 111 E CA 1.189 57.542 56.400 -0.077 0.000 0.803 111 E CB -0.306 29.358 29.700 -0.060 0.000 0.755 111 E HN 0.500 nan 8.360 nan 0.000 0.453 112 K N -0.782 119.608 120.400 -0.017 0.000 2.228 112 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 112 K C 1.983 178.588 176.600 0.009 0.000 1.051 112 K CA 0.771 57.072 56.287 0.024 0.000 0.960 112 K CB 0.168 32.721 32.500 0.088 0.000 0.743 112 K HN 0.278 nan 8.250 nan 0.000 0.458 113 L N -0.045 121.156 121.223 -0.036 0.000 2.616 113 L HA 0.241 4.581 4.340 -0.000 0.000 0.229 113 L C 0.224 177.068 176.870 -0.043 0.000 1.110 113 L CA -0.230 54.581 54.840 -0.049 0.000 0.884 113 L CB 0.207 42.201 42.059 -0.108 0.000 1.115 113 L HN 0.050 nan 8.230 nan 0.000 0.481 114 A N 1.656 124.447 122.820 -0.049 0.000 2.416 114 A HA -0.232 4.088 4.320 -0.000 0.000 0.293 114 A C -0.224 177.331 177.584 -0.048 0.000 1.452 114 A CA 0.818 52.828 52.037 -0.046 0.000 0.738 114 A CB -1.944 17.039 19.000 -0.028 0.000 1.123 114 A HN 0.445 nan 8.150 nan 0.000 0.389 115 I N -0.287 120.243 120.570 -0.067 0.000 2.619 115 I HA 0.715 4.885 4.170 -0.000 0.000 0.292 115 I C 0.328 176.404 176.117 -0.067 0.000 1.100 115 I CA -0.382 60.884 61.300 -0.056 0.000 1.043 115 I CB 1.883 39.852 38.000 -0.051 0.000 1.239 115 I HN 0.983 nan 8.210 nan 0.000 0.420 116 A N 7.689 130.486 122.820 -0.039 0.000 2.425 116 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 116 A C -2.027 175.554 177.584 -0.004 0.000 1.084 116 A CA -1.149 50.870 52.037 -0.030 0.000 0.781 116 A CB -0.087 18.905 19.000 -0.014 0.000 1.019 116 A HN 0.672 nan 8.150 nan 0.000 0.490 117 P HA -0.222 nan 4.420 nan 0.000 0.216 117 P C 1.185 178.545 177.300 0.101 0.000 1.150 117 P CA 1.698 64.871 63.100 0.121 0.000 0.843 117 P CB 0.122 31.909 31.700 0.145 0.000 0.787 118 E N -1.023 119.208 120.200 0.052 0.000 2.409 118 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 118 E C 0.771 177.393 176.600 0.037 0.000 1.024 118 E CA 0.850 57.273 56.400 0.039 0.000 0.861 118 E CB -0.983 28.731 29.700 0.024 0.000 0.788 118 E HN 0.353 nan 8.360 nan 0.000 0.521 119 N N 1.120 119.842 118.700 0.037 0.000 2.314 119 N HA 0.088 4.828 4.740 -0.000 0.000 0.200 119 N C -0.476 175.061 175.510 0.045 0.000 1.135 119 N CA 0.106 53.174 53.050 0.030 0.000 0.835 119 N CB 1.230 39.726 38.487 0.015 0.000 0.989 119 N HN -0.007 nan 8.380 nan 0.000 0.478 120 V N 0.818 120.777 119.914 0.075 0.000 2.495 120 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 120 V C 0.011 176.161 176.094 0.093 0.000 1.031 120 V CA -1.103 61.261 62.300 0.107 0.000 0.871 120 V CB 1.647 33.598 31.823 0.213 0.000 0.988 120 V HN 0.071 nan 8.190 nan 0.000 0.432 121 A N 4.033 126.903 122.820 0.085 0.000 2.325 121 A HA 0.835 5.155 4.320 -0.000 0.000 0.333 121 A C -1.468 176.188 177.584 0.121 0.000 1.155 121 A CA -0.540 51.550 52.037 0.087 0.000 0.814 121 A CB 1.048 20.082 19.000 0.056 0.000 1.206 121 A HN 0.888 nan 8.150 nan 0.000 0.482 122 Y N 1.541 121.836 120.300 -0.010 0.000 2.373 122 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 122 Y C -1.018 174.892 175.900 0.017 0.000 0.979 122 Y CA -0.638 57.448 58.100 -0.023 0.000 1.080 122 Y CB 2.038 40.435 38.460 -0.105 0.000 1.190 122 Y HN 0.484 nan 8.280 nan 0.000 0.446 123 V N 6.033 125.869 119.914 -0.130 0.000 2.347 123 V HA 0.799 4.919 4.120 -0.000 0.000 0.280 123 V C 0.239 176.334 176.094 0.002 0.000 1.021 123 V CA -0.128 62.172 62.300 0.000 0.000 0.847 123 V CB 0.780 32.586 31.823 -0.028 0.000 0.990 123 V HN 0.934 nan 8.190 nan 0.000 0.444 124 G N 2.519 111.446 108.800 0.212 0.000 2.730 124 G HA2 0.670 4.630 3.960 -0.000 0.000 0.289 124 G HA3 0.670 4.630 3.960 -0.000 0.000 0.289 124 G C -0.314 174.677 174.900 0.152 0.000 1.341 124 G CA 0.068 45.324 45.100 0.260 0.000 0.932 124 G HN 0.623 nan 8.290 nan 0.000 0.481 125 D N -1.599 118.881 120.400 0.134 0.000 2.460 125 D HA 0.124 4.764 4.640 -0.000 0.000 0.263 125 D C -0.726 175.636 176.300 0.103 0.000 1.209 125 D CA 0.058 54.115 54.000 0.096 0.000 0.818 125 D CB 1.051 41.891 40.800 0.067 0.000 1.239 125 D HN 0.228 nan 8.370 nan 0.000 0.530 126 D N -0.074 120.385 120.400 0.098 0.000 2.566 126 D HA 0.360 5.000 4.640 -0.000 0.000 0.254 126 D C 1.458 177.777 176.300 0.032 0.000 1.090 126 D CA -0.673 53.360 54.000 0.055 0.000 1.034 126 D CB 2.073 42.888 40.800 0.026 0.000 1.434 126 D HN -0.172 nan 8.370 nan 0.000 0.509 127 L N 0.929 122.119 121.223 -0.055 0.000 2.362 127 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 127 L C 2.163 179.050 176.870 0.028 0.000 1.134 127 L CA 0.480 55.301 54.840 -0.032 0.000 0.807 127 L CB -0.241 41.740 42.059 -0.130 0.000 0.927 127 L HN 0.409 nan 8.230 nan 0.000 0.447 128 I N -0.022 120.555 120.570 0.012 0.000 2.756 128 I HA -0.222 3.948 4.170 -0.000 0.000 0.262 128 I C 1.735 177.856 176.117 0.007 0.000 1.225 128 I CA 1.360 62.669 61.300 0.014 0.000 1.472 128 I CB -0.212 37.798 38.000 0.017 0.000 1.094 128 I HN 0.183 nan 8.210 nan 0.000 0.454 129 D N -0.807 119.612 120.400 0.033 0.000 2.305 129 D HA -0.153 4.487 4.640 -0.000 0.000 0.206 129 D C 1.725 177.930 176.300 -0.159 0.000 0.974 129 D CA 0.380 54.353 54.000 -0.045 0.000 0.871 129 D CB -0.295 40.592 40.800 0.144 0.000 0.947 129 D HN 0.545 nan 8.370 nan 0.000 0.516 130 W N 2.282 123.468 121.300 -0.190 0.000 2.355 130 W HA -0.113 4.547 4.660 -0.000 0.000 0.309 130 W C -1.256 175.128 176.519 -0.225 0.000 1.206 130 W CA 0.881 58.114 57.345 -0.187 0.000 1.284 130 W CB -0.950 28.443 29.460 -0.111 0.000 1.145 130 W HN -0.002 nan 8.180 nan 0.000 0.502 131 P HA -0.243 nan 4.420 nan 0.000 0.216 131 P C 1.761 178.706 177.300 -0.592 0.000 1.154 131 P CA 2.431 65.261 63.100 -0.450 0.000 0.865 131 P CB -0.315 31.250 31.700 -0.225 0.000 0.789 132 V N -1.586 117.937 119.914 -0.651 0.000 2.379 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 132 V C 2.430 177.931 176.094 -0.989 0.000 1.044 132 V CA 1.710 63.458 62.300 -0.919 0.000 1.036 132 V CB -1.135 30.061 31.823 -1.044 0.000 0.664 132 V HN 0.070 nan 8.190 nan 0.000 0.453 133 M N -0.201 118.852 119.600 -0.912 0.000 2.149 133 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 133 M C 2.234 178.070 176.300 -0.773 0.000 1.064 133 M CA 1.930 56.845 55.300 -0.641 0.000 1.102 133 M CB -0.452 32.016 32.600 -0.220 0.000 1.369 133 M HN 0.382 nan 8.290 nan 0.000 0.408 134 E N 0.474 119.889 120.200 -1.310 0.000 2.209 134 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 134 E C 1.478 177.753 176.600 -0.541 0.000 0.993 134 E CA 1.137 56.804 56.400 -1.221 0.000 0.819 134 E CB 0.202 29.115 29.700 -1.311 0.000 0.745 134 E HN 0.472 nan 8.360 nan 0.000 0.477 135 K N 0.035 120.158 120.400 -0.462 0.000 2.352 135 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 135 K C 0.712 177.252 176.600 -0.100 0.000 1.038 135 K CA 0.273 56.432 56.287 -0.213 0.000 1.023 135 K CB 1.025 33.468 32.500 -0.095 0.000 0.840 135 K HN 0.028 nan 8.250 nan 0.000 0.519 136 V N -1.881 117.924 119.914 -0.182 0.000 3.214 136 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 136 V C 1.386 177.477 176.094 -0.005 0.000 1.078 136 V CA -0.146 62.128 62.300 -0.042 0.000 1.077 136 V CB 0.991 32.771 31.823 -0.071 0.000 1.121 136 V HN 0.168 nan 8.190 nan 0.000 0.468 137 G N 0.594 109.415 108.800 0.036 0.000 2.394 137 G HA2 0.031 3.991 3.960 -0.000 0.000 0.215 137 G HA3 0.031 3.991 3.960 -0.000 0.000 0.215 137 G C 0.346 175.270 174.900 0.040 0.000 1.165 137 G CA 1.040 46.161 45.100 0.035 0.000 0.784 137 G HN 0.782 nan 8.290 nan 0.000 0.535 138 L N 1.818 123.071 121.223 0.051 0.000 2.427 138 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 138 L C -0.045 176.885 176.870 0.100 0.000 0.989 138 L CA -0.841 54.041 54.840 0.070 0.000 0.865 138 L CB 1.737 43.829 42.059 0.055 0.000 1.209 138 L HN 0.063 nan 8.230 nan 0.000 0.430 139 S N 3.683 119.455 115.700 0.119 0.000 2.513 139 S HA 0.804 5.274 4.470 -0.000 0.000 0.276 139 S C -0.311 174.410 174.600 0.201 0.000 1.254 139 S CA -0.642 57.657 58.200 0.164 0.000 1.053 139 S CB 1.468 64.783 63.200 0.192 0.000 0.958 139 S HN 0.377 nan 8.310 nan 0.000 0.491 140 V N 2.157 122.199 119.914 0.212 0.000 2.540 140 V HA 0.788 4.908 4.120 -0.000 0.000 0.302 140 V C 0.159 176.345 176.094 0.153 0.000 1.035 140 V CA -0.762 61.653 62.300 0.193 0.000 0.873 140 V CB 1.520 33.466 31.823 0.204 0.000 0.992 140 V HN 1.185 nan 8.190 nan 0.000 0.428 141 A N 4.075 126.943 122.820 0.081 0.000 2.317 141 A HA 0.835 5.155 4.320 -0.000 0.000 0.327 141 A C -0.110 177.465 177.584 -0.015 0.000 1.178 141 A CA -0.564 51.500 52.037 0.046 0.000 0.817 141 A CB 1.397 20.408 19.000 0.017 0.000 1.189 141 A HN 1.316 nan 8.150 nan 0.000 0.489 142 V N 0.471 120.385 119.914 -0.000 0.000 3.185 142 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 142 V C 1.534 177.595 176.094 -0.056 0.000 1.090 142 V CA 0.266 62.548 62.300 -0.031 0.000 1.107 142 V CB 0.036 31.855 31.823 -0.006 0.000 1.061 142 V HN 1.465 nan 8.190 nan 0.000 0.480 143 A N 2.169 124.946 122.820 -0.072 0.000 1.903 143 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 143 A C 1.450 179.001 177.584 -0.055 0.000 1.191 143 A CA 2.173 54.165 52.037 -0.075 0.000 0.638 143 A CB -0.920 18.043 19.000 -0.062 0.000 0.823 143 A HN 1.210 nan 8.150 nan 0.000 0.451 144 D N -0.831 119.547 120.400 -0.037 0.000 2.615 144 D HA 0.520 5.160 4.640 -0.000 0.000 0.236 144 D C 0.349 176.637 176.300 -0.020 0.000 1.233 144 D CA 0.257 54.237 54.000 -0.033 0.000 0.829 144 D CB -0.715 40.070 40.800 -0.026 0.000 1.024 144 D HN 0.433 nan 8.370 nan 0.000 0.490 145 A N 0.463 123.276 122.820 -0.012 0.000 2.409 145 A HA 0.068 4.388 4.320 -0.000 0.000 0.246 145 A C 0.482 178.079 177.584 0.022 0.000 1.099 145 A CA -0.321 51.730 52.037 0.023 0.000 0.789 145 A CB -0.076 18.942 19.000 0.030 0.000 1.053 145 A HN 0.517 nan 8.150 nan 0.000 0.503 146 H N 1.008 120.066 119.070 -0.020 0.000 3.094 146 H HA -0.007 4.549 4.556 -0.000 0.000 0.320 146 H C -1.572 173.728 175.328 -0.046 0.000 1.000 146 H CA -0.573 55.457 56.048 -0.029 0.000 1.413 146 H CB 0.673 30.421 29.762 -0.023 0.000 1.405 146 H HN 0.238 nan 8.280 nan 0.000 0.586 147 P HA -0.164 nan 4.420 nan 0.000 0.217 147 P C 1.569 178.831 177.300 -0.065 0.000 1.148 147 P CA 1.179 64.160 63.100 -0.198 0.000 0.828 147 P CB 0.164 31.702 31.700 -0.270 0.000 0.783 148 L N -2.297 118.994 121.223 0.113 0.000 2.478 148 L HA -0.040 4.300 4.340 -0.000 0.000 0.223 148 L C 2.117 178.969 176.870 -0.030 0.000 1.140 148 L CA 0.359 55.250 54.840 0.084 0.000 0.842 148 L CB -0.466 41.685 42.059 0.154 0.000 0.953 148 L HN 0.017 nan 8.230 nan 0.000 0.452 149 L N -0.190 121.044 121.223 0.018 0.000 2.168 149 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 149 L C 2.239 179.038 176.870 -0.118 0.000 1.078 149 L CA 1.352 56.143 54.840 -0.081 0.000 0.780 149 L CB -0.114 41.956 42.059 0.019 0.000 0.939 149 L HN 0.039 nan 8.230 nan 0.000 0.451 150 I N 0.646 121.173 120.570 -0.072 0.000 2.145 150 I HA -0.263 3.907 4.170 -0.000 0.000 0.244 150 I C -0.419 175.637 176.117 -0.102 0.000 1.075 150 I CA 1.545 62.799 61.300 -0.078 0.000 1.332 150 I CB -1.483 36.473 38.000 -0.073 0.000 1.033 150 I HN 0.310 nan 8.210 nan 0.000 0.410 151 P HA -0.060 nan 4.420 nan 0.000 0.233 151 P C 1.186 178.387 177.300 -0.164 0.000 1.167 151 P CA 1.075 64.102 63.100 -0.122 0.000 0.770 151 P CB -0.053 31.577 31.700 -0.117 0.000 0.837 152 R N -0.361 119.970 120.500 -0.281 0.000 2.127 152 R HA 0.242 4.582 4.340 -0.000 0.000 0.217 152 R C 1.104 177.311 176.300 -0.155 0.000 1.074 152 R CA 0.238 56.056 56.100 -0.469 0.000 0.991 152 R CB -0.390 29.161 30.300 -1.248 0.000 0.895 152 R HN 0.108 nan 8.270 nan 0.000 0.450 153 A N 1.454 124.256 122.820 -0.030 0.000 2.386 153 A HA 0.054 4.374 4.320 -0.000 0.000 0.248 153 A C 0.224 177.880 177.584 0.119 0.000 1.082 153 A CA -0.457 51.659 52.037 0.131 0.000 0.789 153 A CB 0.406 19.472 19.000 0.110 0.000 1.025 153 A HN 0.061 nan 8.150 nan 0.000 0.490 154 D N -0.851 119.648 120.400 0.166 0.000 2.144 154 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 154 D C -0.208 176.217 176.300 0.207 0.000 0.978 154 D CA 2.021 56.116 54.000 0.158 0.000 0.833 154 D CB -0.014 40.876 40.800 0.150 0.000 0.961 154 D HN 0.535 nan 8.370 nan 0.000 0.470 155 Y N -0.047 120.282 120.300 0.048 0.000 2.492 155 Y HA 0.393 4.943 4.550 0.000 0.000 0.346 155 Y C -1.372 174.542 175.900 0.023 0.000 0.997 155 Y CA -1.047 57.071 58.100 0.030 0.000 1.025 155 Y CB 1.699 40.174 38.460 0.025 0.000 1.263 155 Y HN -0.395 nan 8.280 nan 0.000 0.454 156 V N 5.081 124.607 119.914 -0.646 0.000 2.409 156 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 156 V C -0.088 175.477 176.094 -0.880 0.000 1.020 156 V CA -0.697 61.283 62.300 -0.533 0.000 0.848 156 V CB 1.545 33.195 31.823 -0.288 0.000 0.990 156 V HN 0.896 nan 8.190 nan 0.000 0.430 157 T N 2.377 116.605 114.554 -0.544 0.000 2.900 157 T HA 0.225 4.575 4.350 -0.000 0.000 0.307 157 T C 1.033 175.583 174.700 -0.250 0.000 1.065 157 T CA -0.248 61.625 62.100 -0.379 0.000 1.105 157 T CB 1.050 69.828 68.868 -0.149 0.000 0.979 157 T HN 0.506 nan 8.240 nan 0.000 0.544 158 R N 0.608 121.012 120.500 -0.160 0.000 2.119 158 R HA 0.248 4.588 4.340 -0.000 0.000 0.222 158 R C 0.625 176.902 176.300 -0.037 0.000 1.088 158 R CA 0.674 56.739 56.100 -0.059 0.000 0.984 158 R CB -0.217 30.113 30.300 0.050 0.000 0.884 158 R HN 0.618 nan 8.270 nan 0.000 0.447 159 I N 0.760 121.293 120.570 -0.061 0.000 2.440 159 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 159 I C 0.591 176.689 176.117 -0.031 0.000 0.995 159 I CA -1.387 59.899 61.300 -0.023 0.000 1.306 159 I CB 0.879 38.874 38.000 -0.010 0.000 1.407 159 I HN 0.057 nan 8.210 nan 0.000 0.501 160 A N 4.221 127.035 122.820 -0.011 0.000 2.346 160 A HA 0.530 4.850 4.320 -0.000 0.000 0.252 160 A C 0.822 178.405 177.584 -0.003 0.000 1.089 160 A CA -0.060 51.971 52.037 -0.011 0.000 0.797 160 A CB -0.131 18.866 19.000 -0.005 0.000 1.047 160 A HN 0.916 nan 8.150 nan 0.000 0.494 161 G N -0.908 107.892 108.800 -0.001 0.000 2.265 161 G HA2 0.488 4.448 3.960 -0.000 0.000 0.240 161 G HA3 0.488 4.448 3.960 -0.000 0.000 0.240 161 G C 1.239 176.146 174.900 0.011 0.000 1.270 161 G CA 0.537 45.642 45.100 0.008 0.000 0.901 161 G HN 2.328 nan 8.290 nan 0.000 0.507 162 G N 0.799 109.612 108.800 0.022 0.000 2.184 162 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.264 162 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.264 162 G C 1.153 176.074 174.900 0.035 0.000 0.975 162 G CA 1.313 46.428 45.100 0.025 0.000 0.642 162 G HN 1.618 nan 8.290 nan 0.000 0.536 163 R N -0.129 120.391 120.500 0.033 0.000 2.404 163 R HA 0.717 5.057 4.340 -0.000 0.000 0.237 163 R C 2.155 178.485 176.300 0.050 0.000 0.907 163 R CA 1.804 57.927 56.100 0.038 0.000 1.063 163 R CB 0.054 30.372 30.300 0.030 0.000 1.134 163 R HN 2.200 nan 8.270 nan 0.000 0.529 164 G N -2.047 106.782 108.800 0.048 0.000 2.456 164 G HA2 0.201 4.161 3.960 -0.000 0.000 0.208 164 G HA3 0.201 4.161 3.960 -0.000 0.000 0.208 164 G C 1.254 176.164 174.900 0.016 0.000 1.004 164 G CA 0.420 45.555 45.100 0.058 0.000 0.791 164 G HN 1.028 nan 8.290 nan 0.000 0.537 165 A N 0.100 122.920 122.820 -0.000 0.000 1.908 165 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 165 A C 2.521 180.096 177.584 -0.016 0.000 1.181 165 A CA 2.602 54.620 52.037 -0.032 0.000 0.627 165 A CB -0.412 18.578 19.000 -0.016 0.000 0.818 165 A HN 0.993 nan 8.150 nan 0.000 0.445 166 V N 0.035 119.960 119.914 0.019 0.000 2.307 166 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 166 V C 2.633 178.749 176.094 0.038 0.000 1.045 166 V CA 2.234 64.552 62.300 0.029 0.000 1.024 166 V CB -0.848 31.002 31.823 0.046 0.000 0.651 166 V HN 0.654 nan 8.190 nan 0.000 0.449 167 R N 1.042 121.578 120.500 0.060 0.000 2.096 167 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 167 R C 2.222 178.572 176.300 0.082 0.000 1.139 167 R CA 2.388 58.549 56.100 0.101 0.000 0.952 167 R CB -0.828 29.555 30.300 0.139 0.000 0.854 167 R HN 0.658 nan 8.270 nan 0.000 0.436 168 E N -0.661 119.508 120.200 -0.052 0.000 2.070 168 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 168 E C 1.768 178.305 176.600 -0.104 0.000 1.004 168 E CA 1.951 58.154 56.400 -0.329 0.000 0.805 168 E CB -0.029 29.256 29.700 -0.692 0.000 0.744 168 E HN 0.249 nan 8.360 nan 0.000 0.451 169 V N 0.393 120.289 119.914 -0.030 0.000 2.407 169 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 169 V C 2.534 178.635 176.094 0.013 0.000 1.055 169 V CA 1.605 63.910 62.300 0.008 0.000 1.049 169 V CB -0.427 31.418 31.823 0.038 0.000 0.662 169 V HN 0.549 nan 8.190 nan 0.000 0.455 170 C N 0.072 119.394 119.300 0.037 0.000 2.432 170 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 170 C C 2.551 177.583 174.990 0.070 0.000 1.249 170 C CA 0.905 59.954 59.018 0.051 0.000 1.725 170 C CB -1.043 26.738 27.740 0.069 0.000 2.028 170 C HN 0.594 nan 8.230 nan 0.000 0.477 171 D N 0.607 121.077 120.400 0.115 0.000 2.123 171 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 171 D C 1.881 178.239 176.300 0.097 0.000 0.992 171 D CA 0.979 55.070 54.000 0.150 0.000 0.833 171 D CB -0.567 40.411 40.800 0.296 0.000 0.954 171 D HN 0.329 nan 8.370 nan 0.000 0.455 172 L N 0.661 121.916 121.223 0.053 0.000 1.994 172 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 172 L C 2.255 179.107 176.870 -0.030 0.000 1.071 172 L CA 1.406 56.231 54.840 -0.024 0.000 0.745 172 L CB -0.647 41.324 42.059 -0.148 0.000 0.892 172 L HN 0.017 nan 8.230 nan 0.000 0.431 173 L N -1.300 119.911 121.223 -0.020 0.000 2.042 173 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 173 L C 2.547 179.419 176.870 0.002 0.000 1.076 173 L CA 1.398 56.231 54.840 -0.012 0.000 0.749 173 L CB -0.705 41.353 42.059 -0.002 0.000 0.893 173 L HN 0.326 nan 8.230 nan 0.000 0.432 174 L N -0.765 120.468 121.223 0.017 0.000 2.005 174 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 174 L C 2.607 179.488 176.870 0.020 0.000 1.072 174 L CA 0.830 55.683 54.840 0.022 0.000 0.744 174 L CB -0.539 41.543 42.059 0.038 0.000 0.895 174 L HN 0.222 nan 8.230 nan 0.000 0.433 175 L N 0.459 121.697 121.223 0.025 0.000 2.013 175 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 175 L C 2.631 179.505 176.870 0.007 0.000 1.073 175 L CA 2.134 56.986 54.840 0.020 0.000 0.753 175 L CB -0.729 41.346 42.059 0.027 0.000 0.890 175 L HN 0.178 nan 8.230 nan 0.000 0.432 176 A N -1.422 121.397 122.820 -0.003 0.000 1.972 176 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 176 A C 2.113 179.696 177.584 -0.003 0.000 1.169 176 A CA 1.810 53.842 52.037 -0.009 0.000 0.635 176 A CB -0.508 18.478 19.000 -0.022 0.000 0.810 176 A HN 0.702 nan 8.150 nan 0.000 0.446 177 Q N -1.462 118.338 119.800 0.001 0.000 2.320 177 Q HA 0.293 4.633 4.340 -0.000 0.000 0.201 177 Q C 0.819 176.822 176.000 0.005 0.000 0.910 177 Q CA 0.202 56.006 55.803 0.003 0.000 0.946 177 Q CB 0.202 28.942 28.738 0.003 0.000 1.062 177 Q HN 0.807 nan 8.270 nan 0.000 0.503 178 G N 1.877 110.681 108.800 0.007 0.000 2.273 178 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 178 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 178 G C 0.446 175.352 174.900 0.010 0.000 1.047 178 G CA 0.811 45.916 45.100 0.008 0.000 0.869 178 G HN 0.354 nan 8.290 nan 0.000 0.502 179 K N -1.284 119.124 120.400 0.013 0.000 2.412 179 K HA 0.330 4.650 4.320 -0.000 0.000 0.202 179 K C 2.182 178.795 176.600 0.022 0.000 1.102 179 K CA 0.050 56.346 56.287 0.014 0.000 1.027 179 K CB 0.247 32.753 32.500 0.010 0.000 0.931 179 K HN 0.229 nan 8.250 nan 0.000 0.557 180 L N 2.261 123.501 121.223 0.029 0.000 2.013 180 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 180 L C 1.063 177.959 176.870 0.044 0.000 1.073 180 L CA 2.097 56.963 54.840 0.043 0.000 0.753 180 L CB -0.297 41.789 42.059 0.044 0.000 0.890 180 L HN 0.094 nan 8.230 nan 0.000 0.432 181 D N -0.651 119.767 120.400 0.031 0.000 2.178 181 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 181 D C 1.929 178.248 176.300 0.030 0.000 0.980 181 D CA 1.223 55.240 54.000 0.028 0.000 0.842 181 D CB 0.001 40.812 40.800 0.019 0.000 0.948 181 D HN 0.489 nan 8.370 nan 0.000 0.472 182 E N -0.004 120.212 120.200 0.026 0.000 2.431 182 E HA 0.226 4.576 4.350 -0.000 0.000 0.200 182 E C 0.702 177.313 176.600 0.019 0.000 0.995 182 E CA -0.032 56.380 56.400 0.020 0.000 0.915 182 E CB -0.054 29.653 29.700 0.012 0.000 0.930 182 E HN 0.118 nan 8.360 nan 0.000 0.496 183 A N 2.241 125.075 122.820 0.023 0.000 2.520 183 A HA 0.124 4.444 4.320 -0.000 0.000 0.235 183 A C 0.335 177.915 177.584 -0.006 0.000 1.065 183 A CA 0.406 52.447 52.037 0.006 0.000 0.764 183 A CB 0.294 19.304 19.000 0.017 0.000 1.002 183 A HN -0.149 nan 8.150 nan 0.000 0.502 184 K N 0.724 121.084 120.400 -0.068 0.000 2.371 184 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 184 K C -0.078 176.355 176.600 -0.278 0.000 0.934 184 K CA -0.058 56.161 56.287 -0.113 0.000 0.798 184 K CB 2.377 34.841 32.500 -0.060 0.000 1.204 184 K HN 1.053 nan 8.250 nan 0.000 0.427 185 G N 1.069 109.575 108.800 -0.489 0.000 2.645 185 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 185 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 185 G C -1.728 172.898 174.900 -0.457 0.000 1.415 185 G CA -0.511 44.186 45.100 -0.673 0.000 0.785 185 G HN 0.291 nan 8.290 nan 0.000 0.483 186 Q N -0.221 119.430 119.800 -0.248 0.000 2.340 186 Q HA 0.619 4.959 4.340 -0.000 0.000 0.268 186 Q C -0.216 175.891 176.000 0.179 0.000 1.031 186 Q CA -0.530 55.287 55.803 0.025 0.000 0.804 186 Q CB 2.106 30.846 28.738 0.002 0.000 1.286 186 Q HN 0.403 nan 8.270 nan 0.000 0.448 187 S N 3.284 119.168 115.700 0.307 0.000 3.530 187 S HA 0.433 4.903 4.470 -0.000 0.000 0.279 187 S C -0.283 174.392 174.600 0.125 0.000 1.280 187 S CA -0.260 58.092 58.200 0.254 0.000 0.946 187 S CB -1.061 62.236 63.200 0.161 0.000 1.501 187 S HN 0.508 nan 8.310 nan 0.000 0.498 188 I N 0.000 120.630 120.570 0.100 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.332 61.300 0.054 0.000 1.566 188 I CB 0.000 38.016 38.000 0.027 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494