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 2r8z_1_B 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 42.064 42.059 0.009 0.000 0.961 9 A N 0.894 123.727 122.820 0.020 0.000 2.366 9 A HA 0.788 5.107 4.320 -0.002 0.000 0.272 9 A C 0.486 178.088 177.584 0.030 0.000 1.135 9 A CA 0.407 52.459 52.037 0.025 0.000 0.804 9 A CB 0.005 19.014 19.000 0.016 0.000 1.064 9 A HN 2.600 nan 8.150 nan 0.000 0.499 10 T N -1.530 113.053 114.554 0.049 0.000 2.907 10 T HA 0.342 4.692 4.350 -0.002 0.000 0.290 10 T C 0.990 175.707 174.700 0.028 0.000 1.066 10 T CA -0.041 62.097 62.100 0.064 0.000 1.012 10 T CB 0.712 69.662 68.868 0.137 0.000 1.184 10 T HN 1.344 nan 8.240 nan 0.000 0.522 11 C N -0.218 119.050 119.300 -0.053 0.000 2.491 11 C HA 0.231 4.691 4.460 -0.002 0.000 0.277 11 C C 1.454 176.253 174.990 -0.319 0.000 1.455 11 C CA -0.244 58.642 59.018 -0.220 0.000 1.758 11 C CB -2.340 25.199 27.740 -0.335 0.000 1.745 11 C HN 0.810 nan 8.230 nan 0.000 0.558 12 Y N 1.880 122.213 120.300 0.055 0.000 2.467 12 Y HA 0.492 5.041 4.550 -0.002 0.000 0.250 12 Y C 1.488 177.433 175.900 0.075 0.000 1.155 12 Y CA 0.576 58.719 58.100 0.071 0.000 1.249 12 Y CB -0.102 38.422 38.460 0.107 0.000 1.146 12 Y HN 0.606 nan 8.280 nan 0.000 0.524 13 G N -0.020 108.884 108.800 0.172 0.000 2.392 13 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.677 13 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.677 13 G C -3.218 171.759 174.900 0.127 0.000 1.334 13 G CA -1.623 43.556 45.100 0.132 0.000 0.961 13 G HN -0.203 nan 8.290 nan 0.000 0.616 14 P HA 0.436 nan 4.420 nan 0.000 0.269 14 P C 0.286 177.650 177.300 0.107 0.000 1.209 14 P CA -0.061 63.087 63.100 0.081 0.000 0.776 14 P CB 1.199 32.936 31.700 0.062 0.000 0.876 15 V N -0.741 119.219 119.914 0.076 0.000 3.001 15 V HA 0.730 4.849 4.120 -0.002 0.000 0.314 15 V C -0.062 176.061 176.094 0.048 0.000 1.099 15 V CA -1.045 61.299 62.300 0.073 0.000 0.989 15 V CB 1.667 33.478 31.823 -0.019 0.000 1.040 15 V HN 0.600 nan 8.190 nan 0.000 0.434 16 S N 2.279 118.013 115.700 0.057 0.000 2.579 16 S HA 0.536 5.005 4.470 -0.002 0.000 0.275 16 S C 1.418 176.031 174.600 0.022 0.000 1.345 16 S CA 0.105 58.331 58.200 0.043 0.000 1.031 16 S CB 1.181 64.413 63.200 0.054 0.000 0.892 16 S HN 2.022 nan 8.310 nan 0.000 0.529 17 A N 1.584 124.416 122.820 0.020 0.000 1.940 17 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 17 A C 1.749 179.340 177.584 0.012 0.000 1.176 17 A CA 1.885 53.930 52.037 0.013 0.000 0.631 17 A CB -1.092 17.916 19.000 0.014 0.000 0.814 17 A HN 0.882 nan 8.150 nan 0.000 0.446 18 D N -0.441 119.971 120.400 0.020 0.000 2.097 18 D HA -0.094 4.546 4.640 -0.002 0.000 0.195 18 D C 2.033 178.344 176.300 0.019 0.000 0.989 18 D CA 1.372 55.386 54.000 0.023 0.000 0.827 18 D CB -0.470 40.349 40.800 0.033 0.000 0.966 18 D HN 0.208 nan 8.370 nan 0.000 0.456 19 V N 0.692 120.617 119.914 0.018 0.000 2.343 19 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 19 V C 2.341 178.408 176.094 -0.044 0.000 1.051 19 V CA 1.364 63.660 62.300 -0.006 0.000 1.036 19 V CB -0.363 31.453 31.823 -0.012 0.000 0.654 19 V HN 0.139 nan 8.190 nan 0.000 0.451 20 M N 0.548 120.123 119.600 -0.042 0.000 2.117 20 M HA -0.107 4.372 4.480 -0.002 0.000 0.262 20 M C 2.044 178.331 176.300 -0.021 0.000 1.065 20 M CA 2.183 57.458 55.300 -0.041 0.000 1.114 20 M CB -0.679 31.905 32.600 -0.026 0.000 1.361 20 M HN 0.282 nan 8.290 nan 0.000 0.408 21 A N -0.473 122.342 122.820 -0.008 0.000 1.898 21 A HA -0.189 4.131 4.320 -0.002 0.000 0.216 21 A C 2.165 179.750 177.584 0.001 0.000 1.181 21 A CA 1.895 53.932 52.037 -0.001 0.000 0.620 21 A CB -0.608 18.395 19.000 0.006 0.000 0.819 21 A HN 0.558 nan 8.150 nan 0.000 0.442 22 K N -0.302 120.100 120.400 0.003 0.000 2.057 22 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 22 K C 2.269 178.870 176.600 0.002 0.000 1.049 22 K CA 1.185 57.478 56.287 0.009 0.000 0.931 22 K CB -0.324 32.188 32.500 0.020 0.000 0.714 22 K HN 0.434 nan 8.250 nan 0.000 0.440 23 A N 1.460 124.271 122.820 -0.015 0.000 1.972 23 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 23 A C 2.051 179.628 177.584 -0.012 0.000 1.169 23 A CA 1.304 53.327 52.037 -0.023 0.000 0.635 23 A CB -0.328 18.638 19.000 -0.058 0.000 0.810 23 A HN 0.248 nan 8.150 nan 0.000 0.446 24 E N 0.451 120.646 120.200 -0.010 0.000 2.204 24 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 24 E C 0.907 177.507 176.600 -0.000 0.000 0.990 24 E CA 0.902 57.299 56.400 -0.005 0.000 0.821 24 E CB -0.205 29.493 29.700 -0.003 0.000 0.750 24 E HN 0.585 nan 8.360 nan 0.000 0.477 25 N N 0.356 119.058 118.700 0.003 0.000 2.280 25 N HA 0.016 4.756 4.740 -0.002 0.000 0.192 25 N C -0.010 175.505 175.510 0.008 0.000 1.109 25 N CA -0.065 52.988 53.050 0.006 0.000 0.855 25 N CB 0.492 38.984 38.487 0.009 0.000 0.974 25 N HN 0.090 nan 8.380 nan 0.000 0.482 26 I N 1.786 122.361 120.570 0.009 0.000 2.436 26 I HA 0.050 4.219 4.170 -0.002 0.000 0.289 26 I C 1.478 177.601 176.117 0.009 0.000 1.083 26 I CA 0.318 61.626 61.300 0.014 0.000 1.372 26 I CB 0.790 38.799 38.000 0.016 0.000 1.408 26 I HN -0.090 nan 8.210 nan 0.000 0.516 27 R N 4.491 124.996 120.500 0.009 0.000 2.307 27 R HA 0.273 4.612 4.340 -0.002 0.000 0.200 27 R C -0.227 176.073 176.300 0.001 0.000 0.893 27 R CA -0.032 56.069 56.100 0.002 0.000 1.042 27 R CB 0.490 30.788 30.300 -0.004 0.000 1.059 27 R HN 0.439 nan 8.270 nan 0.000 0.530 28 L N 0.870 122.098 121.223 0.009 0.000 2.438 28 L HA 0.461 4.800 4.340 -0.002 0.000 0.270 28 L C -1.694 175.191 176.870 0.025 0.000 0.972 28 L CA -0.995 53.850 54.840 0.009 0.000 0.831 28 L CB 1.979 44.035 42.059 -0.005 0.000 1.273 28 L HN -0.151 nan 8.230 nan 0.000 0.405 29 L N 6.339 127.570 121.223 0.014 0.000 2.294 29 L HA 0.646 4.985 4.340 -0.002 0.000 0.283 29 L C -1.095 175.760 176.870 -0.025 0.000 1.015 29 L CA -0.034 54.808 54.840 0.002 0.000 0.831 29 L CB 0.932 42.990 42.059 -0.002 0.000 1.217 29 L HN 0.571 nan 8.230 nan 0.000 0.420 30 I N 5.985 126.515 120.570 -0.067 0.000 2.392 30 I HA 0.399 4.568 4.170 -0.002 0.000 0.295 30 I C -0.623 175.223 176.117 -0.452 0.000 0.985 30 I CA -0.555 60.639 61.300 -0.177 0.000 1.221 30 I CB 1.319 39.270 38.000 -0.082 0.000 1.366 30 I HN 0.475 nan 8.210 nan 0.000 0.467 31 L N 4.720 125.735 121.223 -0.345 0.000 2.386 31 L HA 0.463 4.803 4.340 -0.002 0.000 0.271 31 L C -0.596 176.131 176.870 -0.237 0.000 0.993 31 L CA -0.930 53.723 54.840 -0.311 0.000 0.819 31 L CB 1.929 43.924 42.059 -0.106 0.000 1.294 31 L HN 0.457 nan 8.230 nan 0.000 0.414 32 D N 0.409 120.703 120.400 -0.178 0.000 2.378 32 D HA 0.129 4.768 4.640 -0.002 0.000 0.238 32 D C 0.710 177.044 176.300 0.056 0.000 1.180 32 D CA -0.050 53.962 54.000 0.021 0.000 0.895 32 D CB 1.735 42.589 40.800 0.090 0.000 1.192 32 D HN 0.165 nan 8.370 nan 0.000 0.438 33 V N 0.587 120.561 119.914 0.100 0.000 2.398 33 V HA -0.022 4.097 4.120 -0.002 0.000 0.236 33 V C 0.372 176.526 176.094 0.101 0.000 1.054 33 V CA 0.814 63.199 62.300 0.142 0.000 1.060 33 V CB -0.197 31.735 31.823 0.182 0.000 0.707 33 V HN 0.504 nan 8.190 nan 0.000 0.480 34 D N 0.911 121.356 120.400 0.076 0.000 2.339 34 D HA 0.379 5.018 4.640 -0.002 0.000 0.256 34 D C 1.118 177.444 176.300 0.042 0.000 1.214 34 D CA 1.304 55.328 54.000 0.041 0.000 0.877 34 D CB 0.938 41.759 40.800 0.034 0.000 1.111 34 D HN 0.551 nan 8.370 nan 0.000 0.478 35 G N 1.378 110.194 108.800 0.027 0.000 2.176 35 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 35 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 35 G C 0.828 175.753 174.900 0.042 0.000 0.979 35 G CA 0.310 45.429 45.100 0.031 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.530 36 V N -0.213 119.733 119.914 0.053 0.000 3.001 36 V HA 0.336 4.455 4.120 -0.002 0.000 0.228 36 V C 2.386 178.521 176.094 0.069 0.000 1.204 36 V CA 1.237 63.570 62.300 0.055 0.000 1.247 36 V CB -0.164 31.691 31.823 0.053 0.000 1.093 36 V HN 0.197 nan 8.190 nan 0.000 0.504 37 L N 1.106 122.391 121.223 0.103 0.000 2.395 37 L HA 0.126 4.465 4.340 -0.002 0.000 0.218 37 L C 1.095 178.045 176.870 0.133 0.000 1.130 37 L CA 0.791 55.737 54.840 0.177 0.000 0.826 37 L CB 0.003 42.246 42.059 0.306 0.000 0.941 37 L HN 0.513 nan 8.230 nan 0.000 0.451 38 S N -2.363 113.355 115.700 0.030 0.000 2.709 38 S HA 0.225 4.694 4.470 -0.002 0.000 0.302 38 S C 0.155 174.747 174.600 -0.013 0.000 1.127 38 S CA -0.537 57.628 58.200 -0.058 0.000 0.905 38 S CB 1.543 64.648 63.200 -0.158 0.000 1.151 38 S HN 0.188 nan 8.310 nan 0.000 0.510 39 D N -0.896 119.496 120.400 -0.015 0.000 2.325 39 D HA 0.218 4.857 4.640 -0.002 0.000 0.234 39 D C 1.294 177.588 176.300 -0.010 0.000 1.122 39 D CA 0.538 54.538 54.000 -0.000 0.000 0.850 39 D CB -0.639 40.167 40.800 0.010 0.000 0.921 39 D HN 1.361 nan 8.370 nan 0.000 0.513 40 G N 0.048 108.837 108.800 -0.018 0.000 2.157 40 G HA2 -0.237 3.723 3.960 -0.002 0.000 0.248 40 G HA3 -0.237 3.723 3.960 -0.002 0.000 0.248 40 G C 0.010 174.880 174.900 -0.049 0.000 0.979 40 G CA 0.193 45.281 45.100 -0.021 0.000 0.650 40 G HN 0.404 nan 8.290 nan 0.000 0.529 41 L N 1.126 122.307 121.223 -0.070 0.000 2.325 41 L HA 0.629 4.968 4.340 -0.002 0.000 0.279 41 L C 0.223 177.006 176.870 -0.146 0.000 1.054 41 L CA -1.147 53.600 54.840 -0.156 0.000 0.804 41 L CB 1.286 43.196 42.059 -0.249 0.000 1.200 41 L HN -0.066 nan 8.230 nan 0.000 0.436 42 I N 2.768 123.217 120.570 -0.201 0.000 2.382 42 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 42 I C -0.560 175.442 176.117 -0.192 0.000 1.002 42 I CA -0.581 60.654 61.300 -0.108 0.000 1.135 42 I CB 1.085 39.050 38.000 -0.058 0.000 1.288 42 I HN 0.376 nan 8.210 nan 0.000 0.448 43 Y N 6.595 126.876 120.300 -0.030 0.000 2.350 43 Y HA 0.495 5.044 4.550 -0.001 0.000 0.340 43 Y C 0.426 176.320 175.900 -0.011 0.000 1.006 43 Y CA -0.176 57.911 58.100 -0.021 0.000 1.166 43 Y CB 1.116 39.561 38.460 -0.024 0.000 1.168 43 Y HN 0.407 nan 8.280 nan 0.000 0.502 44 M N 2.852 122.511 119.600 0.099 0.000 2.395 44 M HA 0.609 5.088 4.480 -0.002 0.000 0.307 44 M C 0.202 176.539 176.300 0.061 0.000 1.091 44 M CA -0.579 54.759 55.300 0.063 0.000 0.919 44 M CB 2.318 34.932 32.600 0.024 0.000 1.662 44 M HN 0.790 nan 8.290 nan 0.000 0.440 45 G N 0.513 109.344 108.800 0.052 0.000 2.644 45 G HA2 0.352 4.311 3.960 -0.002 0.000 0.307 45 G HA3 0.352 4.311 3.960 -0.002 0.000 0.307 45 G C 0.105 175.022 174.900 0.028 0.000 1.250 45 G CA -0.567 44.558 45.100 0.042 0.000 0.996 45 G HN 0.708 nan 8.290 nan 0.000 0.489 46 N N 0.047 118.762 118.700 0.024 0.000 2.396 46 N HA -0.072 4.667 4.740 -0.002 0.000 0.180 46 N C 1.125 176.644 175.510 0.016 0.000 1.028 46 N CA 0.474 53.534 53.050 0.018 0.000 0.893 46 N CB 0.184 38.680 38.487 0.015 0.000 0.967 46 N HN 0.395 nan 8.380 nan 0.000 0.440 47 N N 0.060 118.770 118.700 0.017 0.000 2.276 47 N HA 0.100 4.839 4.740 -0.002 0.000 0.212 47 N C 0.826 176.346 175.510 0.017 0.000 1.127 47 N CA 0.396 53.456 53.050 0.015 0.000 0.834 47 N CB 0.713 39.208 38.487 0.014 0.000 1.014 47 N HN 0.239 nan 8.380 nan 0.000 0.491 48 G N 1.089 109.901 108.800 0.020 0.000 2.159 48 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.256 48 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.256 48 G C -0.185 174.731 174.900 0.026 0.000 0.977 48 G CA -0.005 45.108 45.100 0.021 0.000 0.652 48 G HN 0.413 nan 8.290 nan 0.000 0.531 49 E N 0.552 120.769 120.200 0.029 0.000 2.437 49 E HA 0.467 4.816 4.350 -0.002 0.000 0.263 49 E C 0.363 176.991 176.600 0.046 0.000 1.030 49 E CA 0.504 56.924 56.400 0.034 0.000 0.934 49 E CB 0.776 30.495 29.700 0.031 0.000 0.943 49 E HN 0.522 nan 8.360 nan 0.000 0.444 50 E N 2.647 122.876 120.200 0.050 0.000 2.263 50 E HA 0.357 4.706 4.350 -0.002 0.000 0.268 50 E C -1.440 175.202 176.600 0.070 0.000 0.884 50 E CA -0.510 55.930 56.400 0.066 0.000 0.766 50 E CB 0.813 30.547 29.700 0.057 0.000 1.196 50 E HN 0.404 nan 8.360 nan 0.000 0.416 51 L N 3.236 124.518 121.223 0.099 0.000 2.333 51 L HA 0.650 4.989 4.340 -0.002 0.000 0.269 51 L C -0.268 176.660 176.870 0.098 0.000 1.010 51 L CA -0.941 53.936 54.840 0.061 0.000 0.818 51 L CB 2.050 44.084 42.059 -0.042 0.000 1.306 51 L HN 0.422 nan 8.230 nan 0.000 0.430 52 K N 0.882 121.281 120.400 -0.003 0.000 2.469 52 K HA 0.786 5.105 4.320 -0.002 0.000 0.254 52 K C -1.463 174.952 176.600 -0.308 0.000 0.939 52 K CA -0.626 55.584 56.287 -0.128 0.000 0.812 52 K CB 2.466 34.811 32.500 -0.258 0.000 1.301 52 K HN 0.694 nan 8.250 nan 0.000 0.433 53 A N 3.443 126.066 122.820 -0.330 0.000 2.292 53 A HA 0.674 4.994 4.320 -0.002 0.000 0.319 53 A C -1.212 176.094 177.584 -0.464 0.000 1.206 53 A CA -0.481 51.388 52.037 -0.280 0.000 0.835 53 A CB 0.035 18.972 19.000 -0.105 0.000 1.164 53 A HN 0.546 nan 8.150 nan 0.000 0.505 54 F N 0.648 120.616 119.950 0.030 0.000 2.541 54 F HA 0.455 4.981 4.527 -0.001 0.000 0.331 54 F C 0.515 176.333 175.800 0.031 0.000 1.057 54 F CA -0.654 57.366 58.000 0.033 0.000 0.975 54 F CB 2.010 41.027 39.000 0.028 0.000 1.246 54 F HN 0.659 nan 8.300 nan 0.000 0.484 55 N N -0.060 118.785 118.700 0.242 0.000 2.408 55 N HA 0.342 5.081 4.740 -0.002 0.000 0.280 55 N C 0.614 176.206 175.510 0.137 0.000 1.002 55 N CA -0.561 52.576 53.050 0.146 0.000 0.907 55 N CB 1.664 40.220 38.487 0.115 0.000 1.161 55 N HN 0.527 nan 8.380 nan 0.000 0.488 56 V N 2.159 122.138 119.914 0.108 0.000 2.626 56 V HA -0.062 4.057 4.120 -0.002 0.000 0.252 56 V C 1.973 178.135 176.094 0.113 0.000 1.067 56 V CA 1.237 63.596 62.300 0.098 0.000 1.081 56 V CB -0.513 31.356 31.823 0.076 0.000 0.686 56 V HN 0.653 nan 8.190 nan 0.000 0.468 57 R N 0.211 120.771 120.500 0.102 0.000 2.115 57 R HA -0.101 4.239 4.340 -0.002 0.000 0.230 57 R C 2.099 178.491 176.300 0.153 0.000 1.111 57 R CA 1.653 57.823 56.100 0.116 0.000 0.976 57 R CB -0.391 29.958 30.300 0.082 0.000 0.870 57 R HN 0.569 nan 8.270 nan 0.000 0.445 58 D N -0.386 120.091 120.400 0.127 0.000 2.117 58 D HA -0.110 4.530 4.640 -0.002 0.000 0.197 58 D C 1.815 178.177 176.300 0.104 0.000 0.987 58 D CA 1.485 55.553 54.000 0.114 0.000 0.829 58 D CB -0.500 40.366 40.800 0.109 0.000 0.961 58 D HN 0.346 nan 8.370 nan 0.000 0.460 59 G N -0.224 108.637 108.800 0.101 0.000 2.446 59 G HA2 -0.332 3.628 3.960 -0.002 0.000 0.217 59 G HA3 -0.332 3.628 3.960 -0.002 0.000 0.217 59 G C 1.636 176.588 174.900 0.087 0.000 1.168 59 G CA 0.808 45.949 45.100 0.068 0.000 0.771 59 G HN 0.309 nan 8.290 nan 0.000 0.551 60 Y N 1.841 122.154 120.300 0.022 0.000 2.128 60 Y HA -0.083 4.466 4.550 -0.002 0.000 0.284 60 Y C 2.839 178.754 175.900 0.025 0.000 1.154 60 Y CA 1.804 59.918 58.100 0.022 0.000 1.149 60 Y CB -0.462 38.015 38.460 0.029 0.000 0.976 60 Y HN 0.148 nan 8.280 nan 0.000 0.505 61 G N 0.217 109.127 108.800 0.185 0.000 2.440 61 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 61 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 61 G C 1.699 176.602 174.900 0.005 0.000 1.154 61 G CA 1.369 46.530 45.100 0.102 0.000 0.767 61 G HN 0.500 nan 8.290 nan 0.000 0.552 62 I N 0.070 120.641 120.570 0.003 0.000 2.226 62 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 62 I C 2.970 179.051 176.117 -0.059 0.000 1.100 62 I CA 0.718 62.005 61.300 -0.021 0.000 1.374 62 I CB -0.085 37.906 38.000 -0.015 0.000 1.057 62 I HN -0.002 nan 8.210 nan 0.000 0.413 63 R N 0.160 120.599 120.500 -0.101 0.000 2.081 63 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 63 R C 2.353 178.551 176.300 -0.169 0.000 1.131 63 R CA 1.381 57.396 56.100 -0.142 0.000 0.960 63 R CB -1.417 28.770 30.300 -0.189 0.000 0.856 63 R HN 0.412 nan 8.270 nan 0.000 0.436 64 C N 0.272 119.436 119.300 -0.227 0.000 2.429 64 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 64 C C 2.895 177.835 174.990 -0.084 0.000 1.262 64 C CA 0.732 59.643 59.018 -0.179 0.000 1.733 64 C CB -1.112 26.527 27.740 -0.169 0.000 2.010 64 C HN 0.552 nan 8.230 nan 0.000 0.483 65 A N 0.365 123.151 122.820 -0.056 0.000 1.858 65 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 65 A C 2.104 179.672 177.584 -0.026 0.000 1.190 65 A CA 1.454 53.475 52.037 -0.027 0.000 0.617 65 A CB -0.709 18.284 19.000 -0.013 0.000 0.827 65 A HN 0.588 nan 8.150 nan 0.000 0.443 66 L N -1.062 120.142 121.223 -0.032 0.000 2.131 66 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 66 L C 2.517 179.371 176.870 -0.027 0.000 1.092 66 L CA 1.684 56.510 54.840 -0.022 0.000 0.759 66 L CB -0.386 41.657 42.059 -0.026 0.000 0.903 66 L HN 0.417 nan 8.230 nan 0.000 0.435 67 T N -2.110 112.418 114.554 -0.043 0.000 3.107 67 T HA 0.070 4.419 4.350 -0.002 0.000 0.249 67 T C 1.033 175.714 174.700 -0.032 0.000 1.096 67 T CA 0.283 62.358 62.100 -0.042 0.000 1.012 67 T CB 0.049 68.880 68.868 -0.060 0.000 0.977 67 T HN 0.138 nan 8.240 nan 0.000 0.527 68 S N 1.483 117.166 115.700 -0.027 0.000 2.711 68 S HA 0.224 4.693 4.470 -0.002 0.000 0.247 68 S C -0.027 174.567 174.600 -0.010 0.000 1.079 68 S CA -0.445 57.744 58.200 -0.018 0.000 1.050 68 S CB 0.227 63.417 63.200 -0.017 0.000 0.885 68 S HN 0.489 nan 8.310 nan 0.000 0.498 69 D N 1.369 121.764 120.400 -0.008 0.000 2.870 69 D HA -0.174 4.465 4.640 -0.002 0.000 0.228 69 D C -0.672 175.627 176.300 -0.001 0.000 1.147 69 D CA 0.678 54.676 54.000 -0.003 0.000 0.757 69 D CB -1.479 39.319 40.800 -0.003 0.000 1.091 69 D HN 0.547 nan 8.370 nan 0.000 0.429 70 I N 0.768 121.337 120.570 -0.001 0.000 2.411 70 I HA 0.240 4.409 4.170 -0.002 0.000 0.284 70 I C 0.475 176.597 176.117 0.007 0.000 1.012 70 I CA -1.028 60.273 61.300 0.002 0.000 1.119 70 I CB 1.597 39.597 38.000 0.001 0.000 1.261 70 I HN -0.112 nan 8.210 nan 0.000 0.448 71 E N 5.306 125.513 120.200 0.011 0.000 2.383 71 E HA 0.333 4.683 4.350 -0.002 0.000 0.264 71 E C -1.163 175.455 176.600 0.029 0.000 1.050 71 E CA -0.033 56.384 56.400 0.028 0.000 0.896 71 E CB 1.133 30.840 29.700 0.012 0.000 0.982 71 E HN 0.302 nan 8.360 nan 0.000 0.424 72 V N 3.128 123.075 119.914 0.054 0.000 2.487 72 V HA 0.778 4.897 4.120 -0.002 0.000 0.298 72 V C -0.248 175.898 176.094 0.086 0.000 1.028 72 V CA -0.506 61.820 62.300 0.043 0.000 0.860 72 V CB 1.200 33.034 31.823 0.019 0.000 0.991 72 V HN 0.801 nan 8.190 nan 0.000 0.427 73 A N 5.444 128.308 122.820 0.073 0.000 2.423 73 A HA 0.970 5.289 4.320 -0.002 0.000 0.304 73 A C -1.051 176.585 177.584 0.086 0.000 1.104 73 A CA -0.666 51.450 52.037 0.132 0.000 0.757 73 A CB 1.464 20.564 19.000 0.166 0.000 1.313 73 A HN 0.738 nan 8.150 nan 0.000 0.423 74 I N 1.215 121.868 120.570 0.138 0.000 2.465 74 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 74 I C -1.062 175.177 176.117 0.204 0.000 1.014 74 I CA -0.300 61.065 61.300 0.109 0.000 1.093 74 I CB 1.836 39.886 38.000 0.084 0.000 1.267 74 I HN 0.473 nan 8.210 nan 0.000 0.431 75 I N 4.922 125.584 120.570 0.153 0.000 2.410 75 I HA 0.379 4.548 4.170 -0.002 0.000 0.286 75 I C -0.280 175.937 176.117 0.166 0.000 1.009 75 I CA -0.331 61.088 61.300 0.198 0.000 1.111 75 I CB 1.987 40.098 38.000 0.185 0.000 1.262 75 I HN 0.439 nan 8.210 nan 0.000 0.443 76 T N 3.024 117.674 114.554 0.159 0.000 2.893 76 T HA 0.464 4.813 4.350 -0.002 0.000 0.293 76 T C 0.960 175.726 174.700 0.111 0.000 1.027 76 T CA -0.279 61.899 62.100 0.129 0.000 0.988 76 T CB 1.758 70.699 68.868 0.122 0.000 1.043 76 T HN 0.750 nan 8.240 nan 0.000 0.461 77 G N 3.077 111.931 108.800 0.091 0.000 2.511 77 G HA2 0.085 4.044 3.960 -0.002 0.000 0.217 77 G HA3 0.085 4.044 3.960 -0.002 0.000 0.217 77 G C 0.740 175.678 174.900 0.064 0.000 1.133 77 G CA 0.234 45.376 45.100 0.071 0.000 0.792 77 G HN 0.615 nan 8.290 nan 0.000 0.539 78 R N -0.488 120.053 120.500 0.067 0.000 2.553 78 R HA 0.604 4.943 4.340 -0.002 0.000 0.263 78 R C -0.601 175.739 176.300 0.067 0.000 1.066 78 R CA -0.543 55.593 56.100 0.060 0.000 1.135 78 R CB 1.021 31.354 30.300 0.055 0.000 1.148 78 R HN -0.008 nan 8.270 nan 0.000 0.558 79 K N 0.438 120.873 120.400 0.059 0.000 2.471 79 K HA 0.588 4.907 4.320 -0.002 0.000 0.252 79 K C -2.009 174.624 176.600 0.055 0.000 0.938 79 K CA -0.425 55.897 56.287 0.058 0.000 0.796 79 K CB 1.949 34.478 32.500 0.050 0.000 1.161 79 K HN 0.712 nan 8.250 nan 0.000 0.425 80 A N 3.421 126.278 122.820 0.062 0.000 2.513 80 A HA 0.255 4.574 4.320 -0.002 0.000 0.296 80 A C -0.090 177.530 177.584 0.061 0.000 1.052 80 A CA -0.705 51.370 52.037 0.063 0.000 0.714 80 A CB 1.647 20.694 19.000 0.077 0.000 1.279 80 A HN 0.786 nan 8.150 nan 0.000 0.397 81 K N 1.690 122.119 120.400 0.048 0.000 2.152 81 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 81 K C 1.672 178.302 176.600 0.050 0.000 1.048 81 K CA 2.658 58.967 56.287 0.038 0.000 0.933 81 K CB -0.731 31.786 32.500 0.028 0.000 0.721 81 K HN 1.034 nan 8.250 nan 0.000 0.447 82 L N -1.718 119.551 121.223 0.077 0.000 2.127 82 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 82 L C 1.833 178.784 176.870 0.135 0.000 1.089 82 L CA 1.493 56.401 54.840 0.114 0.000 0.757 82 L CB -0.957 41.193 42.059 0.151 0.000 0.899 82 L HN -0.070 nan 8.230 nan 0.000 0.434 83 V N 0.313 120.309 119.914 0.136 0.000 2.379 83 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 83 V C 2.655 178.753 176.094 0.007 0.000 1.044 83 V CA 1.912 64.282 62.300 0.116 0.000 1.036 83 V CB -0.661 31.250 31.823 0.147 0.000 0.664 83 V HN 0.534 nan 8.190 nan 0.000 0.453 84 E N 0.148 120.354 120.200 0.008 0.000 2.058 84 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 84 E C 1.952 178.525 176.600 -0.044 0.000 0.997 84 E CA 1.621 58.007 56.400 -0.024 0.000 0.801 84 E CB -0.264 29.426 29.700 -0.016 0.000 0.746 84 E HN 0.581 nan 8.360 nan 0.000 0.450 85 D N 0.297 120.681 120.400 -0.028 0.000 2.104 85 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 85 D C 1.979 178.227 176.300 -0.087 0.000 0.994 85 D CA 1.080 55.057 54.000 -0.038 0.000 0.830 85 D CB -0.213 40.584 40.800 -0.005 0.000 0.959 85 D HN -0.041 nan 8.370 nan 0.000 0.452 86 R N 0.629 121.039 120.500 -0.149 0.000 2.073 86 R HA -0.061 4.278 4.340 -0.002 0.000 0.234 86 R C 2.225 178.369 176.300 -0.260 0.000 1.134 86 R CA 1.339 57.245 56.100 -0.323 0.000 0.952 86 R CB -1.051 28.762 30.300 -0.812 0.000 0.850 86 R HN 0.190 nan 8.270 nan 0.000 0.433 87 C N -0.062 119.121 119.300 -0.196 0.000 2.413 87 C HA 0.008 4.468 4.460 -0.002 0.000 0.276 87 C C 2.775 177.701 174.990 -0.107 0.000 1.248 87 C CA 0.797 59.733 59.018 -0.136 0.000 1.742 87 C CB -1.299 26.383 27.740 -0.096 0.000 2.017 87 C HN 0.682 nan 8.230 nan 0.000 0.481 88 A N 1.143 123.907 122.820 -0.094 0.000 1.883 88 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 88 A C 2.299 179.841 177.584 -0.071 0.000 1.186 88 A CA 2.796 54.788 52.037 -0.075 0.000 0.624 88 A CB -1.310 17.654 19.000 -0.061 0.000 0.822 88 A HN 0.692 nan 8.150 nan 0.000 0.444 89 T N -1.808 112.699 114.554 -0.079 0.000 2.833 89 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 89 T C 1.578 176.238 174.700 -0.067 0.000 1.054 89 T CA 1.540 63.600 62.100 -0.067 0.000 1.135 89 T CB -0.392 68.436 68.868 -0.067 0.000 0.869 89 T HN 0.299 nan 8.240 nan 0.000 0.466 90 L N 0.331 121.503 121.223 -0.085 0.000 2.567 90 L HA 0.379 4.718 4.340 -0.002 0.000 0.225 90 L C 1.926 178.757 176.870 -0.064 0.000 1.119 90 L CA 0.362 55.156 54.840 -0.076 0.000 0.871 90 L CB -0.374 41.628 42.059 -0.094 0.000 1.036 90 L HN 0.599 nan 8.230 nan 0.000 0.459 91 G N 1.432 110.193 108.800 -0.065 0.000 2.160 91 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 91 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 91 G C 0.103 174.968 174.900 -0.058 0.000 1.022 91 G CA -0.218 44.846 45.100 -0.059 0.000 0.741 91 G HN 0.286 nan 8.290 nan 0.000 0.508 92 I N 1.396 121.927 120.570 -0.064 0.000 2.352 92 I HA 0.295 4.464 4.170 -0.002 0.000 0.290 92 I C 1.737 177.799 176.117 -0.093 0.000 1.036 92 I CA 0.437 61.706 61.300 -0.052 0.000 1.336 92 I CB 1.284 39.260 38.000 -0.040 0.000 1.407 92 I HN 0.268 nan 8.210 nan 0.000 0.497 93 T N 0.237 114.704 114.554 -0.145 0.000 2.990 93 T HA 0.130 4.479 4.350 -0.002 0.000 0.250 93 T C 0.462 174.910 174.700 -0.420 0.000 1.041 93 T CA 0.123 62.045 62.100 -0.297 0.000 1.010 93 T CB -0.196 68.440 68.868 -0.387 0.000 1.003 93 T HN 0.499 nan 8.240 nan 0.000 0.499 94 H N 1.073 120.114 119.070 -0.047 0.000 2.690 94 H HA 0.660 5.215 4.556 -0.002 0.000 0.280 94 H C -1.112 174.189 175.328 -0.045 0.000 1.138 94 H CA -0.780 55.238 56.048 -0.050 0.000 1.241 94 H CB 0.863 30.661 29.762 0.059 0.000 1.394 94 H HN 0.114 nan 8.280 nan 0.000 0.489 95 L N 3.870 125.017 121.223 -0.127 0.000 2.409 95 L HA 0.433 4.772 4.340 -0.002 0.000 0.272 95 L C -1.871 174.854 176.870 -0.243 0.000 0.980 95 L CA -0.770 54.026 54.840 -0.074 0.000 0.826 95 L CB 0.698 42.716 42.059 -0.068 0.000 1.268 95 L HN 0.405 nan 8.230 nan 0.000 0.407 96 Y N 3.519 123.858 120.300 0.066 0.000 2.331 96 Y HA 0.627 5.177 4.550 -0.001 0.000 0.334 96 Y C -0.085 175.852 175.900 0.062 0.000 0.960 96 Y CA -0.559 57.580 58.100 0.065 0.000 1.130 96 Y CB 1.783 40.289 38.460 0.078 0.000 1.164 96 Y HN 0.518 nan 8.280 nan 0.000 0.458 97 Q N 0.725 120.625 119.800 0.166 0.000 2.351 97 Q HA 0.530 4.869 4.340 -0.002 0.000 0.273 97 Q C 0.468 176.535 176.000 0.111 0.000 1.077 97 Q CA -0.584 55.292 55.803 0.122 0.000 0.843 97 Q CB 2.251 31.037 28.738 0.080 0.000 1.367 97 Q HN 0.998 nan 8.270 nan 0.000 0.449 98 G N 1.726 110.580 108.800 0.091 0.000 2.249 98 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.273 98 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.273 98 G C -0.296 174.650 174.900 0.076 0.000 1.036 98 G CA 0.094 45.238 45.100 0.073 0.000 0.824 98 G HN 0.393 nan 8.290 nan 0.000 0.504 99 Q N -0.072 119.782 119.800 0.090 0.000 2.400 99 Q HA 0.533 4.872 4.340 -0.002 0.000 0.255 99 Q C 0.694 176.730 176.000 0.059 0.000 1.008 99 Q CA -0.227 55.624 55.803 0.080 0.000 0.841 99 Q CB 1.639 30.436 28.738 0.098 0.000 1.220 99 Q HN 0.183 nan 8.270 nan 0.000 0.474 100 S N 1.718 117.443 115.700 0.042 0.000 2.492 100 S HA -0.001 4.468 4.470 -0.002 0.000 0.218 100 S C 0.695 175.304 174.600 0.014 0.000 1.016 100 S CA -0.005 58.212 58.200 0.029 0.000 0.916 100 S CB 0.281 63.496 63.200 0.024 0.000 0.791 100 S HN 0.484 nan 8.310 nan 0.000 0.513 101 N N 2.209 120.916 118.700 0.012 0.000 2.558 101 N HA 0.190 4.930 4.740 -0.002 0.000 0.233 101 N C 0.370 175.878 175.510 -0.004 0.000 1.038 101 N CA 0.004 53.053 53.050 -0.002 0.000 0.934 101 N CB 0.468 38.954 38.487 -0.001 0.000 1.175 101 N HN 0.092 nan 8.380 nan 0.000 0.512 102 K N 2.562 122.950 120.400 -0.019 0.000 2.432 102 K HA 0.085 4.404 4.320 -0.002 0.000 0.196 102 K C 1.279 177.868 176.600 -0.018 0.000 1.038 102 K CA 0.405 56.682 56.287 -0.016 0.000 0.986 102 K CB 0.308 32.797 32.500 -0.018 0.000 0.782 102 K HN 0.508 nan 8.250 nan 0.000 0.485 103 L N 0.712 121.920 121.223 -0.025 0.000 2.201 103 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 103 L C 2.081 178.990 176.870 0.065 0.000 1.105 103 L CA 0.942 55.805 54.840 0.038 0.000 0.775 103 L CB -0.346 41.714 42.059 0.002 0.000 0.913 103 L HN 0.158 nan 8.230 nan 0.000 0.440 104 I N -0.243 120.331 120.570 0.007 0.000 2.202 104 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 104 I C 2.771 178.839 176.117 -0.082 0.000 1.091 104 I CA 1.194 62.484 61.300 -0.017 0.000 1.368 104 I CB -0.459 37.539 38.000 -0.003 0.000 1.058 104 I HN 0.169 nan 8.210 nan 0.000 0.410 105 A N 0.494 123.212 122.820 -0.169 0.000 1.930 105 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 105 A C 2.278 179.609 177.584 -0.422 0.000 1.175 105 A CA 1.126 52.834 52.037 -0.548 0.000 0.627 105 A CB -0.965 17.571 19.000 -0.774 0.000 0.815 105 A HN 0.473 nan 8.150 nan 0.000 0.443 106 F N 1.318 121.098 119.950 -0.282 0.000 2.095 106 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 106 F C 2.529 178.247 175.800 -0.137 0.000 1.104 106 F CA 2.019 59.916 58.000 -0.172 0.000 1.232 106 F CB -0.083 38.846 39.000 -0.118 0.000 0.987 106 F HN 0.225 nan 8.300 nan 0.000 0.475 107 S N -0.231 115.326 115.700 -0.238 0.000 2.368 107 S HA -0.252 4.217 4.470 -0.002 0.000 0.225 107 S C 1.559 176.022 174.600 -0.227 0.000 1.030 107 S CA 1.544 59.572 58.200 -0.286 0.000 0.999 107 S CB -0.601 62.529 63.200 -0.117 0.000 0.844 107 S HN 0.558 nan 8.310 nan 0.000 0.459 108 D N 1.215 121.523 120.400 -0.154 0.000 2.123 108 D HA -0.066 4.573 4.640 -0.002 0.000 0.196 108 D C 1.840 178.108 176.300 -0.053 0.000 0.992 108 D CA 0.875 54.838 54.000 -0.062 0.000 0.833 108 D CB -0.209 40.607 40.800 0.028 0.000 0.954 108 D HN 0.256 nan 8.370 nan 0.000 0.455 109 L N -0.159 120.989 121.223 -0.126 0.000 2.027 109 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 109 L C 2.485 179.248 176.870 -0.178 0.000 1.074 109 L CA 0.689 55.469 54.840 -0.100 0.000 0.745 109 L CB -0.270 41.725 42.059 -0.106 0.000 0.898 109 L HN 0.213 nan 8.230 nan 0.000 0.433 110 L N -0.542 120.499 121.223 -0.303 0.000 2.042 110 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 110 L C 2.528 179.290 176.870 -0.179 0.000 1.076 110 L CA 1.332 55.995 54.840 -0.295 0.000 0.749 110 L CB -0.492 41.291 42.059 -0.459 0.000 0.893 110 L HN 0.313 nan 8.230 nan 0.000 0.432 111 E N 0.877 120.986 120.200 -0.150 0.000 2.015 111 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 111 E C 2.135 178.701 176.600 -0.056 0.000 0.991 111 E CA 1.529 57.875 56.400 -0.089 0.000 0.802 111 E CB 0.016 29.676 29.700 -0.067 0.000 0.759 111 E HN 0.213 nan 8.360 nan 0.000 0.447 112 K N -0.278 120.100 120.400 -0.038 0.000 2.103 112 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 112 K C 2.001 178.588 176.600 -0.021 0.000 1.048 112 K CA 1.407 57.692 56.287 -0.005 0.000 0.930 112 K CB -0.129 32.398 32.500 0.044 0.000 0.716 112 K HN 0.236 nan 8.250 nan 0.000 0.444 113 L N -0.086 121.097 121.223 -0.065 0.000 2.567 113 L HA 0.183 4.522 4.340 -0.002 0.000 0.225 113 L C 0.403 177.239 176.870 -0.057 0.000 1.119 113 L CA -0.155 54.642 54.840 -0.072 0.000 0.871 113 L CB 0.004 41.984 42.059 -0.132 0.000 1.036 113 L HN 0.132 nan 8.230 nan 0.000 0.459 114 A N 1.494 124.278 122.820 -0.060 0.000 2.466 114 A HA -0.242 4.077 4.320 -0.002 0.000 0.295 114 A C -0.064 177.488 177.584 -0.054 0.000 1.465 114 A CA 0.780 52.786 52.037 -0.053 0.000 0.744 114 A CB -2.014 16.965 19.000 -0.034 0.000 1.098 114 A HN 0.442 nan 8.150 nan 0.000 0.402 115 I N -0.311 120.215 120.570 -0.073 0.000 2.545 115 I HA 0.687 4.856 4.170 -0.002 0.000 0.292 115 I C 0.421 176.496 176.117 -0.071 0.000 1.040 115 I CA -0.448 60.815 61.300 -0.062 0.000 1.068 115 I CB 1.795 39.760 38.000 -0.060 0.000 1.251 115 I HN 0.786 nan 8.210 nan 0.000 0.424 116 A N 8.855 131.650 122.820 -0.042 0.000 2.388 116 A HA 0.465 4.784 4.320 -0.002 0.000 0.257 116 A C -1.765 175.816 177.584 -0.005 0.000 1.095 116 A CA -1.261 50.757 52.037 -0.032 0.000 0.791 116 A CB -0.119 18.872 19.000 -0.015 0.000 1.029 116 A HN 0.663 nan 8.150 nan 0.000 0.489 117 P HA -0.224 nan 4.420 nan 0.000 0.218 117 P C 0.667 178.026 177.300 0.098 0.000 1.152 117 P CA 1.678 64.852 63.100 0.123 0.000 0.857 117 P CB 0.156 31.956 31.700 0.165 0.000 0.787 118 E N -0.577 119.654 120.200 0.052 0.000 2.265 118 E HA -0.107 4.242 4.350 -0.002 0.000 0.196 118 E C 1.311 177.934 176.600 0.037 0.000 0.996 118 E CA 0.748 57.171 56.400 0.038 0.000 0.832 118 E CB -0.792 28.922 29.700 0.023 0.000 0.756 118 E HN 0.374 nan 8.360 nan 0.000 0.491 119 N N 0.344 119.064 118.700 0.034 0.000 2.314 119 N HA 0.045 4.784 4.740 -0.002 0.000 0.200 119 N C -0.700 174.834 175.510 0.041 0.000 1.135 119 N CA 0.154 53.220 53.050 0.027 0.000 0.835 119 N CB 1.032 39.526 38.487 0.011 0.000 0.989 119 N HN -0.028 nan 8.380 nan 0.000 0.478 120 V N 0.720 120.677 119.914 0.072 0.000 2.581 120 V HA 0.690 4.809 4.120 -0.002 0.000 0.303 120 V C 0.019 176.173 176.094 0.100 0.000 1.041 120 V CA -1.113 61.250 62.300 0.105 0.000 0.907 120 V CB 1.712 33.657 31.823 0.204 0.000 0.994 120 V HN 0.103 nan 8.190 nan 0.000 0.442 121 A N 3.812 126.688 122.820 0.092 0.000 2.340 121 A HA 0.833 5.152 4.320 -0.002 0.000 0.331 121 A C -1.508 176.152 177.584 0.126 0.000 1.140 121 A CA -0.545 51.548 52.037 0.094 0.000 0.801 121 A CB 1.091 20.126 19.000 0.060 0.000 1.234 121 A HN 0.887 nan 8.150 nan 0.000 0.469 122 Y N 1.595 121.903 120.300 0.014 0.000 2.373 122 Y HA 0.523 5.072 4.550 -0.002 0.000 0.336 122 Y C -1.066 174.852 175.900 0.031 0.000 0.979 122 Y CA -0.678 57.423 58.100 0.003 0.000 1.080 122 Y CB 2.032 40.449 38.460 -0.072 0.000 1.190 122 Y HN 0.488 nan 8.280 nan 0.000 0.446 123 V N 5.978 125.865 119.914 -0.045 0.000 2.347 123 V HA 0.789 4.908 4.120 -0.002 0.000 0.280 123 V C 0.222 176.402 176.094 0.144 0.000 1.021 123 V CA -0.168 62.180 62.300 0.080 0.000 0.847 123 V CB 0.809 32.635 31.823 0.004 0.000 0.990 123 V HN 0.927 nan 8.190 nan 0.000 0.444 124 G N 2.516 111.501 108.800 0.307 0.000 2.658 124 G HA2 0.647 4.606 3.960 -0.002 0.000 0.292 124 G HA3 0.647 4.606 3.960 -0.002 0.000 0.292 124 G C -0.307 174.698 174.900 0.175 0.000 1.320 124 G CA -0.087 45.201 45.100 0.313 0.000 0.933 124 G HN 0.623 nan 8.290 nan 0.000 0.476 125 D N -1.444 119.043 120.400 0.144 0.000 2.525 125 D HA 0.160 4.799 4.640 -0.002 0.000 0.231 125 D C -0.561 175.803 176.300 0.106 0.000 1.216 125 D CA 0.071 54.133 54.000 0.103 0.000 0.813 125 D CB 1.072 41.919 40.800 0.078 0.000 1.108 125 D HN 0.225 nan 8.370 nan 0.000 0.524 126 D N -0.351 120.109 120.400 0.100 0.000 2.579 126 D HA 0.322 4.961 4.640 -0.002 0.000 0.257 126 D C 1.348 177.666 176.300 0.030 0.000 1.176 126 D CA -0.671 53.363 54.000 0.057 0.000 0.914 126 D CB 1.825 42.644 40.800 0.031 0.000 1.431 126 D HN -0.171 nan 8.370 nan 0.000 0.454 127 L N 0.960 122.151 121.223 -0.054 0.000 2.131 127 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 127 L C 2.270 179.155 176.870 0.024 0.000 1.092 127 L CA 0.630 55.448 54.840 -0.036 0.000 0.759 127 L CB -0.310 41.667 42.059 -0.136 0.000 0.903 127 L HN 0.463 nan 8.230 nan 0.000 0.435 128 I N 0.267 120.836 120.570 -0.002 0.000 2.530 128 I HA -0.280 3.889 4.170 -0.002 0.000 0.257 128 I C 1.761 177.867 176.117 -0.017 0.000 1.179 128 I CA 1.544 62.843 61.300 -0.001 0.000 1.440 128 I CB -0.352 37.648 38.000 0.001 0.000 1.087 128 I HN 0.218 nan 8.210 nan 0.000 0.440 129 D N -0.851 119.548 120.400 -0.002 0.000 2.323 129 D HA -0.176 4.463 4.640 -0.002 0.000 0.209 129 D C 1.767 177.943 176.300 -0.208 0.000 0.973 129 D CA 0.430 54.360 54.000 -0.116 0.000 0.874 129 D CB -0.369 40.438 40.800 0.012 0.000 0.930 129 D HN 0.574 nan 8.370 nan 0.000 0.521 130 W N 2.090 123.261 121.300 -0.214 0.000 2.358 130 W HA -0.111 4.548 4.660 -0.001 0.000 0.303 130 W C -1.242 175.134 176.519 -0.238 0.000 1.208 130 W CA 0.899 58.121 57.345 -0.204 0.000 1.274 130 W CB -0.929 28.455 29.460 -0.127 0.000 1.138 130 W HN 0.022 nan 8.180 nan 0.000 0.515 131 P HA -0.226 nan 4.420 nan 0.000 0.216 131 P C 1.778 178.703 177.300 -0.625 0.000 1.154 131 P CA 2.198 65.029 63.100 -0.448 0.000 0.865 131 P CB -0.264 31.297 31.700 -0.233 0.000 0.789 132 V N -1.434 118.063 119.914 -0.694 0.000 2.323 132 V HA -0.200 3.919 4.120 -0.002 0.000 0.244 132 V C 2.390 177.889 176.094 -0.993 0.000 1.041 132 V CA 1.721 63.446 62.300 -0.958 0.000 1.025 132 V CB -1.116 30.105 31.823 -1.004 0.000 0.656 132 V HN 0.073 nan 8.190 nan 0.000 0.451 133 M N -0.301 118.731 119.600 -0.947 0.000 2.202 133 M HA -0.247 4.232 4.480 -0.002 0.000 0.262 133 M C 2.199 177.956 176.300 -0.905 0.000 1.063 133 M CA 1.868 56.732 55.300 -0.727 0.000 1.097 133 M CB -0.476 31.890 32.600 -0.389 0.000 1.382 133 M HN 0.365 nan 8.290 nan 0.000 0.413 134 E N 0.543 119.884 120.200 -1.431 0.000 2.160 134 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 134 E C 1.557 177.829 176.600 -0.546 0.000 0.991 134 E CA 1.126 56.808 56.400 -1.197 0.000 0.810 134 E CB 0.189 29.186 29.700 -1.173 0.000 0.742 134 E HN 0.467 nan 8.360 nan 0.000 0.466 135 K N 0.084 120.180 120.400 -0.507 0.000 2.356 135 K HA 0.051 4.370 4.320 -0.002 0.000 0.195 135 K C 0.728 177.247 176.600 -0.135 0.000 1.037 135 K CA 0.267 56.393 56.287 -0.268 0.000 1.014 135 K CB 0.873 33.233 32.500 -0.232 0.000 0.815 135 K HN 0.040 nan 8.250 nan 0.000 0.507 136 V N -2.156 117.641 119.914 -0.195 0.000 3.036 136 V HA 0.371 4.490 4.120 -0.002 0.000 0.308 136 V C 1.328 177.419 176.094 -0.004 0.000 1.070 136 V CA -0.273 62.004 62.300 -0.037 0.000 1.056 136 V CB 1.204 33.012 31.823 -0.024 0.000 1.084 136 V HN 0.153 nan 8.190 nan 0.000 0.471 137 G N 0.900 109.724 108.800 0.039 0.000 2.421 137 G HA2 0.047 4.006 3.960 -0.002 0.000 0.217 137 G HA3 0.047 4.006 3.960 -0.002 0.000 0.217 137 G C 0.319 175.245 174.900 0.042 0.000 1.143 137 G CA 0.999 46.120 45.100 0.036 0.000 0.784 137 G HN 0.792 nan 8.290 nan 0.000 0.541 138 L N 1.818 123.074 121.223 0.055 0.000 2.471 138 L HA 0.510 4.850 4.340 -0.002 0.000 0.263 138 L C -0.077 176.856 176.870 0.105 0.000 0.985 138 L CA -0.910 53.975 54.840 0.074 0.000 0.868 138 L CB 1.661 43.756 42.059 0.060 0.000 1.203 138 L HN 0.047 nan 8.230 nan 0.000 0.429 139 S N 3.557 119.329 115.700 0.119 0.000 2.513 139 S HA 0.831 5.300 4.470 -0.002 0.000 0.276 139 S C -0.331 174.393 174.600 0.206 0.000 1.254 139 S CA -0.644 57.652 58.200 0.161 0.000 1.053 139 S CB 1.540 64.840 63.200 0.167 0.000 0.958 139 S HN 0.376 nan 8.310 nan 0.000 0.491 140 V N 1.960 122.005 119.914 0.218 0.000 2.531 140 V HA 0.774 4.893 4.120 -0.002 0.000 0.301 140 V C 0.157 176.346 176.094 0.158 0.000 1.034 140 V CA -0.826 61.590 62.300 0.194 0.000 0.865 140 V CB 1.359 33.306 31.823 0.205 0.000 0.995 140 V HN 1.184 nan 8.190 nan 0.000 0.424 141 A N 4.115 126.985 122.820 0.085 0.000 2.305 141 A HA 0.830 5.149 4.320 -0.002 0.000 0.322 141 A C -0.011 177.566 177.584 -0.012 0.000 1.187 141 A CA -0.537 51.531 52.037 0.051 0.000 0.825 141 A CB 1.363 20.376 19.000 0.021 0.000 1.164 141 A HN 1.428 nan 8.150 nan 0.000 0.498 142 V N 0.555 120.473 119.914 0.007 0.000 3.051 142 V HA 0.481 4.600 4.120 -0.002 0.000 0.306 142 V C 1.471 177.534 176.094 -0.051 0.000 1.083 142 V CA 0.296 62.581 62.300 -0.025 0.000 1.104 142 V CB 0.156 31.981 31.823 0.003 0.000 1.027 142 V HN 1.464 nan 8.190 nan 0.000 0.483 143 A N 2.270 125.049 122.820 -0.068 0.000 1.927 143 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 143 A C 1.470 179.025 177.584 -0.050 0.000 1.185 143 A CA 2.096 54.091 52.037 -0.071 0.000 0.639 143 A CB -0.861 18.104 19.000 -0.057 0.000 0.820 143 A HN 1.223 nan 8.150 nan 0.000 0.451 144 D N -0.889 119.492 120.400 -0.032 0.000 2.615 144 D HA 0.516 5.155 4.640 -0.002 0.000 0.236 144 D C 0.335 176.626 176.300 -0.016 0.000 1.233 144 D CA 0.286 54.269 54.000 -0.027 0.000 0.829 144 D CB -0.626 40.162 40.800 -0.020 0.000 1.024 144 D HN 0.402 nan 8.370 nan 0.000 0.490 145 A N 0.388 123.203 122.820 -0.009 0.000 2.327 145 A HA 0.123 4.442 4.320 -0.002 0.000 0.255 145 A C 0.437 178.035 177.584 0.024 0.000 1.099 145 A CA -0.401 51.652 52.037 0.026 0.000 0.801 145 A CB -0.019 19.002 19.000 0.036 0.000 1.062 145 A HN 0.511 nan 8.150 nan 0.000 0.496 146 H N 0.655 119.715 119.070 -0.017 0.000 3.094 146 H HA 0.009 4.564 4.556 -0.001 0.000 0.320 146 H C -1.613 173.688 175.328 -0.045 0.000 1.000 146 H CA -0.630 55.401 56.048 -0.028 0.000 1.413 146 H CB 0.772 30.520 29.762 -0.024 0.000 1.405 146 H HN 0.220 nan 8.280 nan 0.000 0.586 147 P HA -0.131 nan 4.420 nan 0.000 0.219 147 P C 1.657 178.921 177.300 -0.059 0.000 1.146 147 P CA 0.976 63.963 63.100 -0.190 0.000 0.808 147 P CB 0.192 31.739 31.700 -0.254 0.000 0.779 148 L N -2.006 119.286 121.223 0.116 0.000 2.313 148 L HA -0.067 4.273 4.340 -0.002 0.000 0.214 148 L C 2.171 179.013 176.870 -0.046 0.000 1.119 148 L CA 0.534 55.417 54.840 0.072 0.000 0.809 148 L CB -0.546 41.592 42.059 0.131 0.000 0.933 148 L HN 0.012 nan 8.230 nan 0.000 0.449 149 L N -0.136 121.089 121.223 0.003 0.000 2.131 149 L HA -0.073 4.266 4.340 -0.002 0.000 0.206 149 L C 2.250 179.046 176.870 -0.123 0.000 1.087 149 L CA 1.377 56.161 54.840 -0.093 0.000 0.767 149 L CB -0.139 41.928 42.059 0.014 0.000 0.917 149 L HN 0.053 nan 8.230 nan 0.000 0.441 150 I N 0.458 120.984 120.570 -0.074 0.000 2.113 150 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 150 I C -0.360 175.699 176.117 -0.097 0.000 1.064 150 I CA 1.565 62.820 61.300 -0.075 0.000 1.320 150 I CB -1.576 36.382 38.000 -0.070 0.000 1.028 150 I HN 0.281 nan 8.210 nan 0.000 0.406 151 P HA -0.092 nan 4.420 nan 0.000 0.225 151 P C 1.189 178.397 177.300 -0.153 0.000 1.148 151 P CA 1.209 64.240 63.100 -0.115 0.000 0.779 151 P CB -0.060 31.571 31.700 -0.115 0.000 0.780 152 R N -0.638 119.702 120.500 -0.268 0.000 2.173 152 R HA 0.259 4.598 4.340 -0.002 0.000 0.208 152 R C 1.066 177.290 176.300 -0.126 0.000 1.035 152 R CA 0.144 55.978 56.100 -0.443 0.000 1.004 152 R CB -0.269 29.302 30.300 -1.215 0.000 0.917 152 R HN 0.106 nan 8.270 nan 0.000 0.462 153 A N 1.362 124.179 122.820 -0.006 0.000 2.351 153 A HA 0.072 4.391 4.320 -0.002 0.000 0.257 153 A C 0.230 177.898 177.584 0.140 0.000 1.087 153 A CA -0.507 51.628 52.037 0.163 0.000 0.798 153 A CB 0.440 19.516 19.000 0.128 0.000 1.033 153 A HN 0.045 nan 8.150 nan 0.000 0.488 154 D N -0.774 119.735 120.400 0.182 0.000 2.117 154 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 154 D C -0.184 176.242 176.300 0.210 0.000 0.987 154 D CA 2.089 56.188 54.000 0.166 0.000 0.829 154 D CB -0.019 40.874 40.800 0.154 0.000 0.961 154 D HN 0.543 nan 8.370 nan 0.000 0.460 155 Y N 0.141 120.476 120.300 0.058 0.000 2.457 155 Y HA 0.390 4.940 4.550 -0.001 0.000 0.343 155 Y C -1.332 174.588 175.900 0.033 0.000 0.994 155 Y CA -1.046 57.077 58.100 0.038 0.000 1.031 155 Y CB 1.645 40.124 38.460 0.032 0.000 1.246 155 Y HN -0.390 nan 8.280 nan 0.000 0.449 156 V N 5.451 124.990 119.914 -0.625 0.000 2.384 156 V HA 0.330 4.449 4.120 -0.002 0.000 0.287 156 V C 0.101 175.638 176.094 -0.929 0.000 1.020 156 V CA -0.631 61.343 62.300 -0.544 0.000 0.850 156 V CB 1.382 33.040 31.823 -0.274 0.000 0.987 156 V HN 0.904 nan 8.190 nan 0.000 0.436 157 T N 2.568 116.751 114.554 -0.618 0.000 2.903 157 T HA 0.182 4.531 4.350 -0.002 0.000 0.314 157 T C 1.049 175.593 174.700 -0.260 0.000 1.078 157 T CA -0.126 61.718 62.100 -0.428 0.000 1.114 157 T CB 0.947 69.717 68.868 -0.164 0.000 0.987 157 T HN 0.519 nan 8.240 nan 0.000 0.548 158 R N 0.744 121.154 120.500 -0.150 0.000 2.093 158 R HA 0.276 4.615 4.340 -0.002 0.000 0.224 158 R C 0.617 176.901 176.300 -0.027 0.000 1.101 158 R CA 0.680 56.754 56.100 -0.044 0.000 0.979 158 R CB -0.198 30.147 30.300 0.075 0.000 0.877 158 R HN 0.619 nan 8.270 nan 0.000 0.441 159 I N 0.713 121.253 120.570 -0.050 0.000 2.440 159 I HA 0.306 4.475 4.170 -0.002 0.000 0.294 159 I C 0.542 176.645 176.117 -0.022 0.000 0.995 159 I CA -1.384 59.908 61.300 -0.012 0.000 1.306 159 I CB 0.959 38.960 38.000 0.003 0.000 1.407 159 I HN 0.061 nan 8.210 nan 0.000 0.501 160 A N 4.168 126.987 122.820 -0.002 0.000 2.346 160 A HA 0.555 4.874 4.320 -0.002 0.000 0.252 160 A C 0.770 178.358 177.584 0.007 0.000 1.089 160 A CA -0.094 51.942 52.037 -0.003 0.000 0.797 160 A CB -0.074 18.927 19.000 0.003 0.000 1.047 160 A HN 0.903 nan 8.150 nan 0.000 0.494 161 G N -1.002 107.804 108.800 0.010 0.000 2.353 161 G HA2 0.490 4.449 3.960 -0.002 0.000 0.239 161 G HA3 0.490 4.449 3.960 -0.002 0.000 0.239 161 G C 1.227 176.142 174.900 0.026 0.000 1.295 161 G CA 0.503 45.616 45.100 0.022 0.000 0.884 161 G HN 2.313 nan 8.290 nan 0.000 0.537 162 G N 2.045 110.868 108.800 0.039 0.000 2.205 162 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.261 162 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.261 162 G C 1.283 176.212 174.900 0.048 0.000 0.980 162 G CA 0.593 45.719 45.100 0.042 0.000 0.632 162 G HN 0.722 nan 8.290 nan 0.000 0.533 163 R N -0.107 120.420 120.500 0.045 0.000 2.437 163 R HA 0.444 4.783 4.340 -0.002 0.000 0.257 163 R C 1.626 177.962 176.300 0.060 0.000 0.927 163 R CA 0.922 57.051 56.100 0.048 0.000 1.078 163 R CB 0.494 30.817 30.300 0.039 0.000 1.161 163 R HN 1.397 nan 8.270 nan 0.000 0.529 164 G N -0.006 108.830 108.800 0.060 0.000 2.173 164 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.142 164 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.142 164 G C 0.905 175.820 174.900 0.025 0.000 1.019 164 G CA 0.134 45.275 45.100 0.069 0.000 0.699 164 G HN 0.289 nan 8.290 nan 0.000 0.495 165 A N -0.117 122.707 122.820 0.007 0.000 1.940 165 A HA 0.209 4.528 4.320 -0.002 0.000 0.219 165 A C 2.538 180.114 177.584 -0.014 0.000 1.176 165 A CA 2.651 54.672 52.037 -0.028 0.000 0.631 165 A CB -0.388 18.607 19.000 -0.009 0.000 0.814 165 A HN 1.062 nan 8.150 nan 0.000 0.446 166 V N -0.055 119.872 119.914 0.022 0.000 2.307 166 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 166 V C 2.651 178.768 176.094 0.039 0.000 1.045 166 V CA 2.263 64.582 62.300 0.032 0.000 1.024 166 V CB -0.783 31.069 31.823 0.047 0.000 0.651 166 V HN 0.669 nan 8.190 nan 0.000 0.449 167 R N 1.028 121.565 120.500 0.063 0.000 2.103 167 R HA -0.231 4.108 4.340 -0.002 0.000 0.242 167 R C 2.224 178.575 176.300 0.084 0.000 1.142 167 R CA 2.364 58.526 56.100 0.104 0.000 0.960 167 R CB -0.758 29.633 30.300 0.152 0.000 0.858 167 R HN 0.665 nan 8.270 nan 0.000 0.439 168 E N -0.608 119.563 120.200 -0.048 0.000 2.085 168 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 168 E C 1.708 178.242 176.600 -0.110 0.000 0.994 168 E CA 1.785 57.986 56.400 -0.332 0.000 0.801 168 E CB 0.014 29.264 29.700 -0.751 0.000 0.743 168 E HN 0.258 nan 8.360 nan 0.000 0.453 169 V N 0.462 120.359 119.914 -0.028 0.000 2.358 169 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 169 V C 2.574 178.678 176.094 0.017 0.000 1.047 169 V CA 1.563 63.872 62.300 0.015 0.000 1.035 169 V CB -0.441 31.409 31.823 0.045 0.000 0.658 169 V HN 0.544 nan 8.190 nan 0.000 0.452 170 C N 0.142 119.463 119.300 0.034 0.000 2.413 170 C HA -0.183 4.276 4.460 -0.002 0.000 0.276 170 C C 2.561 177.588 174.990 0.062 0.000 1.236 170 C CA 1.017 60.062 59.018 0.044 0.000 1.735 170 C CB -1.086 26.687 27.740 0.055 0.000 2.031 170 C HN 0.593 nan 8.230 nan 0.000 0.474 171 D N 0.521 120.985 120.400 0.107 0.000 2.116 171 D HA -0.138 4.501 4.640 -0.002 0.000 0.193 171 D C 1.890 178.249 176.300 0.097 0.000 0.998 171 D CA 1.086 55.174 54.000 0.147 0.000 0.836 171 D CB -0.613 40.367 40.800 0.301 0.000 0.951 171 D HN 0.376 nan 8.370 nan 0.000 0.449 172 L N 0.559 121.815 121.223 0.055 0.000 2.017 172 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 172 L C 2.223 179.078 176.870 -0.026 0.000 1.073 172 L CA 1.396 56.225 54.840 -0.019 0.000 0.745 172 L CB -0.511 41.464 42.059 -0.140 0.000 0.894 172 L HN 0.024 nan 8.230 nan 0.000 0.432 173 L N -1.257 119.957 121.223 -0.015 0.000 2.046 173 L HA -0.240 4.100 4.340 -0.002 0.000 0.208 173 L C 2.538 179.409 176.870 0.002 0.000 1.077 173 L CA 1.392 56.226 54.840 -0.010 0.000 0.747 173 L CB -0.647 41.411 42.059 -0.002 0.000 0.896 173 L HN 0.322 nan 8.230 nan 0.000 0.432 174 L N -0.738 120.494 121.223 0.015 0.000 2.056 174 L HA -0.226 4.113 4.340 -0.002 0.000 0.207 174 L C 2.570 179.450 176.870 0.018 0.000 1.078 174 L CA 0.755 55.606 54.840 0.018 0.000 0.749 174 L CB -0.493 41.583 42.059 0.029 0.000 0.901 174 L HN 0.219 nan 8.230 nan 0.000 0.433 175 L N 0.408 121.645 121.223 0.023 0.000 2.012 175 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 175 L C 2.614 179.488 176.870 0.006 0.000 1.073 175 L CA 2.061 56.912 54.840 0.019 0.000 0.748 175 L CB -0.655 41.420 42.059 0.026 0.000 0.891 175 L HN 0.157 nan 8.230 nan 0.000 0.431 176 A N -1.369 121.449 122.820 -0.003 0.000 2.019 176 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 176 A C 2.074 179.655 177.584 -0.004 0.000 1.164 176 A CA 1.773 53.804 52.037 -0.009 0.000 0.644 176 A CB -0.466 18.521 19.000 -0.022 0.000 0.805 176 A HN 0.720 nan 8.150 nan 0.000 0.449 177 Q N -1.673 118.127 119.800 -0.000 0.000 2.247 177 Q HA 0.310 4.649 4.340 -0.002 0.000 0.204 177 Q C 0.818 176.820 176.000 0.003 0.000 0.872 177 Q CA 0.209 56.013 55.803 0.001 0.000 0.951 177 Q CB 0.403 29.141 28.738 0.001 0.000 1.099 177 Q HN 0.799 nan 8.270 nan 0.000 0.501 178 G N 1.956 110.759 108.800 0.005 0.000 2.221 178 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.265 178 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.265 178 G C 0.485 175.390 174.900 0.008 0.000 1.041 178 G CA 0.699 45.804 45.100 0.007 0.000 0.807 178 G HN 0.326 nan 8.290 nan 0.000 0.502 179 K N -1.258 119.148 120.400 0.010 0.000 2.402 179 K HA 0.357 4.677 4.320 -0.002 0.000 0.203 179 K C 2.149 178.760 176.600 0.018 0.000 1.077 179 K CA 0.038 56.331 56.287 0.010 0.000 1.051 179 K CB 0.262 32.765 32.500 0.006 0.000 0.907 179 K HN 0.233 nan 8.250 nan 0.000 0.554 180 L N 2.026 123.264 121.223 0.025 0.000 2.017 180 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 180 L C 1.208 178.103 176.870 0.042 0.000 1.073 180 L CA 2.074 56.937 54.840 0.039 0.000 0.745 180 L CB -0.275 41.810 42.059 0.043 0.000 0.894 180 L HN 0.076 nan 8.230 nan 0.000 0.432 181 D N -0.399 120.020 120.400 0.031 0.000 2.149 181 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 181 D C 1.789 178.108 176.300 0.032 0.000 0.990 181 D CA 1.167 55.185 54.000 0.030 0.000 0.839 181 D CB 0.004 40.816 40.800 0.020 0.000 0.948 181 D HN 0.409 nan 8.370 nan 0.000 0.460 182 E N -0.114 120.102 120.200 0.025 0.000 2.481 182 E HA 0.243 4.592 4.350 -0.002 0.000 0.198 182 E C 0.145 176.756 176.600 0.018 0.000 1.027 182 E CA -0.144 56.269 56.400 0.021 0.000 0.900 182 E CB 0.294 30.002 29.700 0.013 0.000 0.993 182 E HN 0.106 nan 8.360 nan 0.000 0.482 183 A N 1.453 124.287 122.820 0.023 0.000 2.511 183 A HA 0.222 4.541 4.320 -0.002 0.000 0.242 183 A C 0.032 177.616 177.584 -0.000 0.000 1.069 183 A CA 0.267 52.306 52.037 0.004 0.000 0.763 183 A CB 0.175 19.183 19.000 0.013 0.000 1.001 183 A HN -0.125 nan 8.150 nan 0.000 0.498 184 K N 0.875 121.237 120.400 -0.063 0.000 2.397 184 K HA 0.681 5.000 4.320 -0.002 0.000 0.253 184 K C 0.210 176.648 176.600 -0.271 0.000 0.932 184 K CA 0.382 56.614 56.287 -0.092 0.000 0.795 184 K CB 2.267 34.747 32.500 -0.033 0.000 1.159 184 K HN 0.967 nan 8.250 nan 0.000 0.424 185 G N 1.130 109.613 108.800 -0.527 0.000 2.921 185 G HA2 0.553 4.512 3.960 -0.002 0.000 0.291 185 G HA3 0.553 4.512 3.960 -0.002 0.000 0.291 185 G C -1.529 173.173 174.900 -0.330 0.000 1.370 185 G CA -0.563 44.115 45.100 -0.703 0.000 0.847 185 G HN 0.356 nan 8.290 nan 0.000 0.532 186 Q N -0.032 119.673 119.800 -0.158 0.000 2.337 186 Q HA 0.483 4.822 4.340 -0.002 0.000 0.270 186 Q C -0.259 175.886 176.000 0.243 0.000 1.043 186 Q CA -0.654 55.212 55.803 0.106 0.000 0.794 186 Q CB 2.053 30.812 28.738 0.035 0.000 1.281 186 Q HN 0.641 nan 8.270 nan 0.000 0.446 187 S N 2.969 118.855 115.700 0.310 0.000 3.065 187 S HA 0.479 4.948 4.470 -0.002 0.000 0.311 187 S C 0.259 174.928 174.600 0.115 0.000 1.204 187 S CA -0.482 57.849 58.200 0.218 0.000 1.040 187 S CB -1.125 62.139 63.200 0.106 0.000 1.436 187 S HN 0.585 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.629 120.570 0.099 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.333 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