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_P 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 0.000 176.889 176.870 0.032 0.000 1.165 8 L CA 0.000 54.854 54.840 0.023 0.000 0.813 8 L CB 0.000 42.069 42.059 0.017 0.000 0.961 9 A N 0.840 123.678 122.820 0.029 0.000 2.301 9 A HA 0.860 5.179 4.320 -0.000 0.000 0.298 9 A C 0.458 178.065 177.584 0.039 0.000 1.185 9 A CA 0.245 52.303 52.037 0.035 0.000 0.830 9 A CB 0.384 19.398 19.000 0.024 0.000 1.112 9 A HN 2.578 nan 8.150 nan 0.000 0.508 10 T N -1.567 113.023 114.554 0.060 0.000 2.940 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 10 T C 1.073 175.796 174.700 0.038 0.000 1.045 10 T CA -0.026 62.120 62.100 0.076 0.000 1.018 10 T CB 0.706 69.665 68.868 0.152 0.000 1.151 10 T HN 1.321 nan 8.240 nan 0.000 0.529 11 C N -0.303 118.973 119.300 -0.040 0.000 2.491 11 C HA 0.237 4.697 4.460 -0.000 0.000 0.277 11 C C 1.497 176.305 174.990 -0.303 0.000 1.455 11 C CA -0.316 58.579 59.018 -0.206 0.000 1.758 11 C CB -2.393 25.153 27.740 -0.322 0.000 1.745 11 C HN 0.819 nan 8.230 nan 0.000 0.558 12 Y N 1.798 122.131 120.300 0.055 0.000 2.467 12 Y HA 0.486 5.036 4.550 -0.000 0.000 0.250 12 Y C 1.509 177.453 175.900 0.073 0.000 1.155 12 Y CA 0.636 58.778 58.100 0.070 0.000 1.249 12 Y CB 0.021 38.544 38.460 0.105 0.000 1.146 12 Y HN 0.597 nan 8.280 nan 0.000 0.524 13 G N 0.050 108.956 108.800 0.177 0.000 2.392 13 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.677 13 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.677 13 G C -3.226 171.754 174.900 0.133 0.000 1.334 13 G CA -1.623 43.556 45.100 0.131 0.000 0.961 13 G HN -0.222 nan 8.290 nan 0.000 0.616 14 P HA 0.409 nan 4.420 nan 0.000 0.265 14 P C 0.367 177.738 177.300 0.119 0.000 1.193 14 P CA -0.059 63.094 63.100 0.088 0.000 0.765 14 P CB 1.143 32.882 31.700 0.065 0.000 0.823 15 V N 0.102 120.076 119.914 0.100 0.000 2.815 15 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 15 V C 0.127 176.263 176.094 0.070 0.000 1.064 15 V CA -1.034 61.332 62.300 0.109 0.000 0.952 15 V CB 1.586 33.436 31.823 0.045 0.000 1.020 15 V HN 0.595 nan 8.190 nan 0.000 0.439 16 S N 2.458 118.205 115.700 0.078 0.000 2.584 16 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 16 S C 1.404 176.025 174.600 0.034 0.000 1.346 16 S CA 0.109 58.342 58.200 0.055 0.000 1.018 16 S CB 1.092 64.330 63.200 0.063 0.000 0.899 16 S HN 1.955 nan 8.310 nan 0.000 0.542 17 A N 1.098 123.934 122.820 0.028 0.000 1.972 17 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 17 A C 1.776 179.370 177.584 0.017 0.000 1.169 17 A CA 1.881 53.929 52.037 0.018 0.000 0.635 17 A CB -1.286 17.725 19.000 0.018 0.000 0.810 17 A HN 0.958 nan 8.150 nan 0.000 0.446 18 D N -0.632 119.784 120.400 0.025 0.000 2.104 18 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 18 D C 1.873 178.187 176.300 0.023 0.000 0.994 18 D CA 1.572 55.588 54.000 0.028 0.000 0.830 18 D CB -0.035 40.788 40.800 0.039 0.000 0.959 18 D HN 0.166 nan 8.370 nan 0.000 0.452 19 V N 0.092 120.020 119.914 0.023 0.000 2.358 19 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 19 V C 2.271 178.336 176.094 -0.048 0.000 1.047 19 V CA 1.463 63.758 62.300 -0.008 0.000 1.035 19 V CB -0.397 31.417 31.823 -0.015 0.000 0.658 19 V HN 0.251 nan 8.190 nan 0.000 0.452 20 M N 0.628 120.206 119.600 -0.037 0.000 2.159 20 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 20 M C 2.028 178.315 176.300 -0.021 0.000 1.063 20 M CA 2.080 57.358 55.300 -0.037 0.000 1.110 20 M CB -0.674 31.915 32.600 -0.018 0.000 1.374 20 M HN 0.280 nan 8.290 nan 0.000 0.411 21 A N -0.654 122.162 122.820 -0.007 0.000 1.930 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 21 A C 2.167 179.752 177.584 0.000 0.000 1.175 21 A CA 1.735 53.772 52.037 -0.000 0.000 0.627 21 A CB -0.551 18.453 19.000 0.007 0.000 0.815 21 A HN 0.531 nan 8.150 nan 0.000 0.443 22 K N -0.246 120.155 120.400 0.001 0.000 2.057 22 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 22 K C 2.266 178.866 176.600 -0.001 0.000 1.049 22 K CA 1.143 57.435 56.287 0.007 0.000 0.931 22 K CB -0.303 32.208 32.500 0.017 0.000 0.714 22 K HN 0.432 nan 8.250 nan 0.000 0.440 23 A N 1.440 124.248 122.820 -0.020 0.000 1.933 23 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 23 A C 2.093 179.668 177.584 -0.015 0.000 1.175 23 A CA 1.415 53.435 52.037 -0.029 0.000 0.628 23 A CB -0.370 18.592 19.000 -0.064 0.000 0.814 23 A HN 0.257 nan 8.150 nan 0.000 0.444 24 E N 0.554 120.748 120.200 -0.011 0.000 2.118 24 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 24 E C 1.565 178.165 176.600 -0.000 0.000 0.992 24 E CA 1.394 57.791 56.400 -0.005 0.000 0.804 24 E CB -0.410 29.288 29.700 -0.003 0.000 0.741 24 E HN 0.770 nan 8.360 nan 0.000 0.458 25 N N -0.137 118.565 118.700 0.003 0.000 2.461 25 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 25 N C -0.050 175.465 175.510 0.008 0.000 1.134 25 N CA -0.273 52.781 53.050 0.006 0.000 0.878 25 N CB 0.238 38.731 38.487 0.010 0.000 0.972 25 N HN 0.016 nan 8.380 nan 0.000 0.456 26 I N 1.547 122.122 120.570 0.008 0.000 2.441 26 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 26 I C 1.213 177.334 176.117 0.006 0.000 1.049 26 I CA 0.224 61.532 61.300 0.012 0.000 1.381 26 I CB 1.392 39.400 38.000 0.013 0.000 1.409 26 I HN 0.114 nan 8.210 nan 0.000 0.523 27 R N 3.973 124.477 120.500 0.006 0.000 2.287 27 R HA 0.280 4.620 4.340 -0.000 0.000 0.197 27 R C -0.234 176.063 176.300 -0.006 0.000 0.900 27 R CA -0.037 56.062 56.100 -0.002 0.000 1.052 27 R CB 0.467 30.762 30.300 -0.008 0.000 1.117 27 R HN 0.430 nan 8.270 nan 0.000 0.568 28 L N 1.112 122.335 121.223 -0.001 0.000 2.362 28 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 28 L C -1.425 175.455 176.870 0.017 0.000 0.998 28 L CA -0.964 53.872 54.840 -0.005 0.000 0.820 28 L CB 1.857 43.899 42.059 -0.029 0.000 1.270 28 L HN -0.136 nan 8.230 nan 0.000 0.415 29 L N 6.403 127.631 121.223 0.007 0.000 2.301 29 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 29 L C -0.906 175.950 176.870 -0.023 0.000 1.022 29 L CA -0.035 54.805 54.840 0.000 0.000 0.854 29 L CB 0.624 42.680 42.059 -0.006 0.000 1.226 29 L HN 0.570 nan 8.230 nan 0.000 0.429 30 I N 5.732 126.276 120.570 -0.043 0.000 2.441 30 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 30 I C -0.444 175.442 176.117 -0.384 0.000 1.049 30 I CA -0.142 61.077 61.300 -0.136 0.000 1.381 30 I CB 0.743 38.731 38.000 -0.021 0.000 1.409 30 I HN 0.449 nan 8.210 nan 0.000 0.523 31 L N 5.563 126.625 121.223 -0.268 0.000 2.333 31 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 31 L C -0.068 176.692 176.870 -0.183 0.000 1.004 31 L CA -0.780 53.912 54.840 -0.245 0.000 0.820 31 L CB 1.719 43.729 42.059 -0.083 0.000 1.247 31 L HN 0.547 nan 8.230 nan 0.000 0.416 32 D N 1.408 121.706 120.400 -0.169 0.000 2.357 32 D HA 0.133 4.773 4.640 -0.000 0.000 0.242 32 D C 0.458 176.797 176.300 0.066 0.000 1.153 32 D CA -0.065 53.949 54.000 0.023 0.000 0.918 32 D CB 2.170 43.039 40.800 0.115 0.000 1.181 32 D HN 0.166 nan 8.370 nan 0.000 0.435 33 V N 1.838 121.816 119.914 0.107 0.000 2.543 33 V HA -0.025 4.095 4.120 -0.000 0.000 0.232 33 V C 0.467 176.631 176.094 0.117 0.000 1.087 33 V CA 0.544 62.933 62.300 0.148 0.000 1.113 33 V CB -0.272 31.662 31.823 0.185 0.000 0.779 33 V HN 0.557 nan 8.190 nan 0.000 0.495 34 D N 0.809 121.262 120.400 0.088 0.000 2.417 34 D HA 0.339 4.979 4.640 -0.000 0.000 0.250 34 D C 1.142 177.471 176.300 0.047 0.000 1.166 34 D CA 1.357 55.386 54.000 0.049 0.000 0.881 34 D CB 1.017 41.841 40.800 0.040 0.000 1.164 34 D HN 0.585 nan 8.370 nan 0.000 0.467 35 G N 1.320 110.137 108.800 0.029 0.000 2.179 35 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 35 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 35 G C 0.854 175.781 174.900 0.045 0.000 0.977 35 G CA 0.407 45.527 45.100 0.033 0.000 0.641 35 G HN 0.474 nan 8.290 nan 0.000 0.533 36 V N -0.329 119.620 119.914 0.058 0.000 3.054 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.227 36 V C 2.378 178.518 176.094 0.078 0.000 1.252 36 V CA 1.217 63.555 62.300 0.063 0.000 1.279 36 V CB -0.106 31.756 31.823 0.065 0.000 1.118 36 V HN 0.206 nan 8.190 nan 0.000 0.504 37 L N 0.964 122.256 121.223 0.114 0.000 2.341 37 L HA 0.158 4.498 4.340 -0.000 0.000 0.214 37 L C 1.163 178.117 176.870 0.140 0.000 1.115 37 L CA 0.750 55.706 54.840 0.192 0.000 0.820 37 L CB 0.085 42.347 42.059 0.338 0.000 0.944 37 L HN 0.509 nan 8.230 nan 0.000 0.452 38 S N -2.165 113.549 115.700 0.024 0.000 2.715 38 S HA 0.214 4.684 4.470 -0.000 0.000 0.307 38 S C 0.151 174.741 174.600 -0.017 0.000 1.119 38 S CA -0.559 57.595 58.200 -0.077 0.000 0.937 38 S CB 1.480 64.564 63.200 -0.193 0.000 1.150 38 S HN 0.193 nan 8.310 nan 0.000 0.521 39 D N -1.003 119.387 120.400 -0.017 0.000 2.325 39 D HA 0.221 4.860 4.640 -0.000 0.000 0.234 39 D C 1.280 177.572 176.300 -0.014 0.000 1.122 39 D CA 0.485 54.484 54.000 -0.001 0.000 0.850 39 D CB -0.693 40.114 40.800 0.012 0.000 0.921 39 D HN 1.321 nan 8.370 nan 0.000 0.513 40 G N 0.037 108.824 108.800 -0.022 0.000 2.157 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 40 G C -0.021 174.843 174.900 -0.059 0.000 0.979 40 G CA 0.195 45.280 45.100 -0.026 0.000 0.650 40 G HN 0.414 nan 8.290 nan 0.000 0.529 41 L N 0.999 122.169 121.223 -0.090 0.000 2.343 41 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 41 L C 0.246 177.008 176.870 -0.180 0.000 1.056 41 L CA -1.228 53.494 54.840 -0.197 0.000 0.804 41 L CB 1.346 43.189 42.059 -0.361 0.000 1.203 41 L HN -0.057 nan 8.230 nan 0.000 0.440 42 I N 2.720 123.159 120.570 -0.218 0.000 2.382 42 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 42 I C -0.669 175.341 176.117 -0.178 0.000 1.007 42 I CA -0.542 60.690 61.300 -0.114 0.000 1.142 42 I CB 0.943 38.911 38.000 -0.053 0.000 1.289 42 I HN 0.375 nan 8.210 nan 0.000 0.453 43 Y N 6.550 126.833 120.300 -0.028 0.000 2.383 43 Y HA 0.475 5.025 4.550 -0.000 0.000 0.344 43 Y C 0.467 176.361 175.900 -0.009 0.000 0.986 43 Y CA -0.188 57.901 58.100 -0.019 0.000 1.175 43 Y CB 0.974 39.420 38.460 -0.023 0.000 1.152 43 Y HN 0.417 nan 8.280 nan 0.000 0.511 44 M N 2.701 122.362 119.600 0.101 0.000 2.465 44 M HA 0.624 5.104 4.480 -0.000 0.000 0.316 44 M C 0.304 176.640 176.300 0.060 0.000 1.121 44 M CA -0.591 54.747 55.300 0.064 0.000 0.934 44 M CB 2.247 34.864 32.600 0.029 0.000 1.692 44 M HN 0.794 nan 8.290 nan 0.000 0.444 45 G N 0.513 109.342 108.800 0.049 0.000 2.568 45 G HA2 0.334 4.294 3.960 -0.000 0.000 0.313 45 G HA3 0.334 4.294 3.960 -0.000 0.000 0.313 45 G C 0.126 175.043 174.900 0.027 0.000 1.227 45 G CA -0.595 44.528 45.100 0.038 0.000 0.979 45 G HN 0.725 nan 8.290 nan 0.000 0.486 46 N N 0.243 118.957 118.700 0.023 0.000 2.309 46 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 46 N C 1.485 177.004 175.510 0.016 0.000 1.018 46 N CA 0.628 53.689 53.050 0.017 0.000 0.876 46 N CB 0.109 38.605 38.487 0.015 0.000 0.972 46 N HN 0.485 nan 8.380 nan 0.000 0.434 47 N N 0.033 118.743 118.700 0.017 0.000 2.461 47 N HA 0.043 4.782 4.740 -0.000 0.000 0.188 47 N C 1.004 176.524 175.510 0.017 0.000 1.134 47 N CA 0.756 53.816 53.050 0.015 0.000 0.878 47 N CB 0.672 39.167 38.487 0.014 0.000 0.972 47 N HN 0.285 nan 8.380 nan 0.000 0.456 48 G N 1.143 109.955 108.800 0.020 0.000 2.159 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 48 G C -0.357 174.559 174.900 0.027 0.000 0.986 48 G CA -0.279 44.835 45.100 0.022 0.000 0.651 48 G HN 0.381 nan 8.290 nan 0.000 0.523 49 E N 0.694 120.911 120.200 0.029 0.000 2.415 49 E HA 0.491 4.841 4.350 -0.000 0.000 0.262 49 E C 0.348 176.974 176.600 0.045 0.000 1.038 49 E CA 0.383 56.803 56.400 0.033 0.000 0.921 49 E CB 0.888 30.606 29.700 0.030 0.000 0.950 49 E HN 0.503 nan 8.360 nan 0.000 0.438 50 E N 2.415 122.645 120.200 0.050 0.000 2.272 50 E HA 0.437 4.787 4.350 -0.000 0.000 0.269 50 E C -1.428 175.215 176.600 0.072 0.000 0.877 50 E CA -0.602 55.838 56.400 0.066 0.000 0.755 50 E CB 0.957 30.692 29.700 0.059 0.000 1.192 50 E HN 0.404 nan 8.360 nan 0.000 0.422 51 L N 2.874 124.159 121.223 0.103 0.000 2.354 51 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 51 L C -0.441 176.495 176.870 0.109 0.000 1.008 51 L CA -0.878 54.006 54.840 0.074 0.000 0.819 51 L CB 2.232 44.279 42.059 -0.020 0.000 1.339 51 L HN 0.417 nan 8.230 nan 0.000 0.420 52 K N 0.859 121.269 120.400 0.017 0.000 2.469 52 K HA 0.816 5.136 4.320 -0.000 0.000 0.254 52 K C -1.516 174.876 176.600 -0.348 0.000 0.939 52 K CA -0.595 55.620 56.287 -0.120 0.000 0.812 52 K CB 2.470 34.838 32.500 -0.221 0.000 1.301 52 K HN 0.686 nan 8.250 nan 0.000 0.433 53 A N 3.176 125.754 122.820 -0.404 0.000 2.305 53 A HA 0.764 5.084 4.320 -0.000 0.000 0.322 53 A C -1.292 175.946 177.584 -0.576 0.000 1.187 53 A CA -0.481 51.351 52.037 -0.342 0.000 0.825 53 A CB 0.187 19.111 19.000 -0.127 0.000 1.164 53 A HN 0.547 nan 8.150 nan 0.000 0.498 54 F N 0.267 120.236 119.950 0.032 0.000 2.593 54 F HA 0.454 4.981 4.527 -0.000 0.000 0.320 54 F C 0.274 176.093 175.800 0.032 0.000 1.060 54 F CA -0.712 57.309 58.000 0.035 0.000 0.940 54 F CB 2.251 41.269 39.000 0.030 0.000 1.268 54 F HN 0.638 nan 8.300 nan 0.000 0.475 55 N N 0.002 118.847 118.700 0.240 0.000 2.419 55 N HA 0.367 5.106 4.740 -0.000 0.000 0.277 55 N C 0.660 176.252 175.510 0.136 0.000 1.006 55 N CA -0.561 52.576 53.050 0.145 0.000 0.923 55 N CB 1.675 40.231 38.487 0.116 0.000 1.140 55 N HN 0.496 nan 8.380 nan 0.000 0.488 56 V N 2.275 122.253 119.914 0.107 0.000 2.490 56 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 56 V C 1.932 178.094 176.094 0.112 0.000 1.061 56 V CA 1.283 63.641 62.300 0.098 0.000 1.064 56 V CB -0.558 31.309 31.823 0.074 0.000 0.670 56 V HN 0.633 nan 8.190 nan 0.000 0.461 57 R N 0.382 120.942 120.500 0.100 0.000 2.148 57 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 57 R C 2.014 178.406 176.300 0.154 0.000 1.103 57 R CA 1.473 57.641 56.100 0.113 0.000 0.983 57 R CB -0.500 29.847 30.300 0.077 0.000 0.874 57 R HN 0.546 nan 8.270 nan 0.000 0.451 58 D N 0.093 120.570 120.400 0.129 0.000 2.117 58 D HA -0.089 4.550 4.640 -0.000 0.000 0.197 58 D C 1.916 178.280 176.300 0.108 0.000 0.987 58 D CA 1.452 55.523 54.000 0.117 0.000 0.829 58 D CB -0.468 40.400 40.800 0.113 0.000 0.961 58 D HN 0.320 nan 8.370 nan 0.000 0.460 59 G N -0.080 108.784 108.800 0.106 0.000 2.459 59 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 59 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 59 G C 1.631 176.585 174.900 0.091 0.000 1.183 59 G CA 0.904 46.048 45.100 0.074 0.000 0.776 59 G HN 0.303 nan 8.290 nan 0.000 0.552 60 Y N 1.860 122.174 120.300 0.023 0.000 2.114 60 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 60 Y C 2.855 178.770 175.900 0.025 0.000 1.165 60 Y CA 2.010 60.123 58.100 0.023 0.000 1.148 60 Y CB -0.517 37.961 38.460 0.030 0.000 0.972 60 Y HN 0.148 nan 8.280 nan 0.000 0.504 61 G N 0.086 108.995 108.800 0.182 0.000 2.440 61 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 61 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 61 G C 1.700 176.602 174.900 0.004 0.000 1.154 61 G CA 1.307 46.466 45.100 0.098 0.000 0.767 61 G HN 0.514 nan 8.290 nan 0.000 0.552 62 I N -0.041 120.531 120.570 0.002 0.000 2.315 62 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 62 I C 2.928 179.010 176.117 -0.059 0.000 1.117 62 I CA 0.592 61.880 61.300 -0.021 0.000 1.404 62 I CB -0.087 37.904 38.000 -0.014 0.000 1.071 62 I HN 0.004 nan 8.210 nan 0.000 0.419 63 R N 0.162 120.602 120.500 -0.099 0.000 2.092 63 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 63 R C 2.316 178.511 176.300 -0.176 0.000 1.119 63 R CA 1.232 57.247 56.100 -0.142 0.000 0.970 63 R CB -1.273 28.917 30.300 -0.184 0.000 0.864 63 R HN 0.408 nan 8.270 nan 0.000 0.440 64 C N 0.082 119.245 119.300 -0.228 0.000 2.446 64 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 64 C C 2.864 177.802 174.990 -0.086 0.000 1.275 64 C CA 0.616 59.523 59.018 -0.185 0.000 1.727 64 C CB -1.013 26.619 27.740 -0.180 0.000 2.010 64 C HN 0.532 nan 8.230 nan 0.000 0.486 65 A N 0.424 123.210 122.820 -0.058 0.000 1.877 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 65 A C 2.108 179.675 177.584 -0.028 0.000 1.186 65 A CA 1.434 53.454 52.037 -0.029 0.000 0.620 65 A CB -0.672 18.319 19.000 -0.015 0.000 0.822 65 A HN 0.592 nan 8.150 nan 0.000 0.443 66 L N -1.168 120.034 121.223 -0.035 0.000 2.131 66 L HA -0.125 4.214 4.340 -0.000 0.000 0.210 66 L C 2.692 179.544 176.870 -0.031 0.000 1.092 66 L CA 1.685 56.509 54.840 -0.026 0.000 0.759 66 L CB -0.451 41.590 42.059 -0.029 0.000 0.903 66 L HN 0.423 nan 8.230 nan 0.000 0.435 67 T N -1.878 112.647 114.554 -0.048 0.000 3.088 67 T HA 0.001 4.351 4.350 -0.000 0.000 0.259 67 T C 1.250 175.929 174.700 -0.034 0.000 1.122 67 T CA 0.613 62.685 62.100 -0.046 0.000 1.095 67 T CB 0.071 68.899 68.868 -0.067 0.000 0.930 67 T HN 0.155 nan 8.240 nan 0.000 0.508 68 S N 1.494 117.176 115.700 -0.031 0.000 2.526 68 S HA 0.233 4.703 4.470 -0.000 0.000 0.245 68 S C 0.089 174.681 174.600 -0.012 0.000 1.103 68 S CA -0.348 57.840 58.200 -0.020 0.000 1.095 68 S CB 0.067 63.256 63.200 -0.019 0.000 0.826 68 S HN 0.544 nan 8.310 nan 0.000 0.468 69 D N 1.060 121.453 120.400 -0.011 0.000 2.945 69 D HA -0.174 4.466 4.640 -0.000 0.000 0.225 69 D C -0.651 175.647 176.300 -0.003 0.000 1.158 69 D CA 0.707 54.704 54.000 -0.005 0.000 0.805 69 D CB -1.367 39.431 40.800 -0.004 0.000 1.098 69 D HN 0.525 nan 8.370 nan 0.000 0.426 70 I N 0.606 121.173 120.570 -0.004 0.000 2.389 70 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 70 I C 0.527 176.646 176.117 0.004 0.000 0.999 70 I CA -1.033 60.267 61.300 -0.002 0.000 1.129 70 I CB 1.684 39.683 38.000 -0.003 0.000 1.288 70 I HN -0.094 nan 8.210 nan 0.000 0.444 71 E N 5.153 125.356 120.200 0.006 0.000 2.373 71 E HA 0.327 4.677 4.350 -0.000 0.000 0.267 71 E C -1.198 175.415 176.600 0.020 0.000 1.032 71 E CA -0.081 56.331 56.400 0.020 0.000 0.889 71 E CB 1.115 30.812 29.700 -0.005 0.000 0.984 71 E HN 0.304 nan 8.360 nan 0.000 0.425 72 V N 3.274 123.217 119.914 0.048 0.000 2.448 72 V HA 0.786 4.906 4.120 -0.000 0.000 0.295 72 V C -0.253 175.889 176.094 0.081 0.000 1.025 72 V CA -0.429 61.894 62.300 0.038 0.000 0.859 72 V CB 1.128 32.962 31.823 0.018 0.000 0.988 72 V HN 0.798 nan 8.190 nan 0.000 0.431 73 A N 5.559 128.418 122.820 0.064 0.000 2.454 73 A HA 0.968 5.288 4.320 -0.000 0.000 0.302 73 A C -1.177 176.464 177.584 0.094 0.000 1.079 73 A CA -0.607 51.504 52.037 0.124 0.000 0.731 73 A CB 1.560 20.641 19.000 0.135 0.000 1.299 73 A HN 0.726 nan 8.150 nan 0.000 0.413 74 I N 1.260 121.921 120.570 0.151 0.000 2.498 74 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 74 I C -1.194 175.062 176.117 0.232 0.000 1.032 74 I CA -0.266 61.109 61.300 0.126 0.000 1.073 74 I CB 1.956 40.006 38.000 0.083 0.000 1.251 74 I HN 0.497 nan 8.210 nan 0.000 0.426 75 I N 5.024 125.705 120.570 0.186 0.000 2.410 75 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 75 I C -0.238 175.986 176.117 0.178 0.000 1.009 75 I CA -0.313 61.119 61.300 0.220 0.000 1.111 75 I CB 2.044 40.169 38.000 0.208 0.000 1.262 75 I HN 0.436 nan 8.210 nan 0.000 0.443 76 T N 2.831 117.484 114.554 0.165 0.000 2.900 76 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 76 T C 0.944 175.713 174.700 0.115 0.000 1.044 76 T CA -0.282 61.898 62.100 0.134 0.000 0.995 76 T CB 1.749 70.694 68.868 0.127 0.000 1.072 76 T HN 0.728 nan 8.240 nan 0.000 0.473 77 G N 2.717 111.575 108.800 0.095 0.000 2.511 77 G HA2 0.103 4.063 3.960 -0.000 0.000 0.217 77 G HA3 0.103 4.063 3.960 -0.000 0.000 0.217 77 G C 0.736 175.677 174.900 0.067 0.000 1.133 77 G CA 0.185 45.330 45.100 0.074 0.000 0.792 77 G HN 0.622 nan 8.290 nan 0.000 0.539 78 R N -0.458 120.086 120.500 0.072 0.000 2.553 78 R HA 0.607 4.947 4.340 -0.000 0.000 0.263 78 R C -0.599 175.744 176.300 0.072 0.000 1.066 78 R CA -0.530 55.609 56.100 0.065 0.000 1.135 78 R CB 0.995 31.333 30.300 0.063 0.000 1.148 78 R HN 0.011 nan 8.270 nan 0.000 0.558 79 K N 0.584 121.021 120.400 0.063 0.000 2.541 79 K HA 0.578 4.897 4.320 -0.000 0.000 0.250 79 K C -2.024 174.610 176.600 0.057 0.000 0.950 79 K CA -0.385 55.939 56.287 0.061 0.000 0.805 79 K CB 1.862 34.394 32.500 0.053 0.000 1.166 79 K HN 0.712 nan 8.250 nan 0.000 0.430 80 A N 3.070 125.929 122.820 0.064 0.000 2.594 80 A HA 0.315 4.635 4.320 -0.000 0.000 0.295 80 A C -0.201 177.419 177.584 0.060 0.000 1.071 80 A CA -0.702 51.372 52.037 0.062 0.000 0.685 80 A CB 1.671 20.715 19.000 0.073 0.000 1.285 80 A HN 0.735 nan 8.150 nan 0.000 0.405 81 K N 0.839 121.269 120.400 0.049 0.000 2.147 81 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 81 K C 1.691 178.319 176.600 0.046 0.000 1.049 81 K CA 2.537 58.846 56.287 0.038 0.000 0.936 81 K CB -0.776 31.742 32.500 0.029 0.000 0.722 81 K HN 0.909 nan 8.250 nan 0.000 0.446 82 L N -1.728 119.539 121.223 0.074 0.000 2.079 82 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 82 L C 1.910 178.844 176.870 0.107 0.000 1.081 82 L CA 1.489 56.392 54.840 0.104 0.000 0.752 82 L CB -1.097 41.053 42.059 0.152 0.000 0.896 82 L HN -0.097 nan 8.230 nan 0.000 0.433 83 V N 0.351 120.339 119.914 0.123 0.000 2.343 83 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 83 V C 2.735 178.819 176.094 -0.016 0.000 1.051 83 V CA 2.044 64.395 62.300 0.086 0.000 1.036 83 V CB -0.676 31.228 31.823 0.136 0.000 0.654 83 V HN 0.553 nan 8.190 nan 0.000 0.451 84 E N -0.085 120.114 120.200 -0.002 0.000 2.058 84 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 84 E C 1.974 178.544 176.600 -0.050 0.000 0.997 84 E CA 1.628 58.010 56.400 -0.029 0.000 0.801 84 E CB -0.260 29.429 29.700 -0.017 0.000 0.746 84 E HN 0.618 nan 8.360 nan 0.000 0.450 85 D N 0.264 120.642 120.400 -0.036 0.000 2.117 85 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 85 D C 2.005 178.250 176.300 -0.092 0.000 0.987 85 D CA 0.934 54.907 54.000 -0.045 0.000 0.829 85 D CB -0.223 40.569 40.800 -0.013 0.000 0.961 85 D HN -0.041 nan 8.370 nan 0.000 0.460 86 R N 0.696 121.100 120.500 -0.159 0.000 2.091 86 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 86 R C 2.227 178.382 176.300 -0.242 0.000 1.136 86 R CA 1.241 57.155 56.100 -0.310 0.000 0.959 86 R CB -1.017 28.827 30.300 -0.760 0.000 0.856 86 R HN 0.171 nan 8.270 nan 0.000 0.437 87 C N -0.397 118.790 119.300 -0.187 0.000 2.435 87 C HA 0.107 4.567 4.460 -0.000 0.000 0.279 87 C C 2.714 177.642 174.990 -0.103 0.000 1.321 87 C CA 0.657 59.595 59.018 -0.133 0.000 1.752 87 C CB -1.128 26.551 27.740 -0.102 0.000 1.959 87 C HN 0.668 nan 8.230 nan 0.000 0.500 88 A N 1.035 123.800 122.820 -0.092 0.000 1.930 88 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 88 A C 2.270 179.814 177.584 -0.067 0.000 1.175 88 A CA 2.367 54.360 52.037 -0.073 0.000 0.627 88 A CB -1.086 17.878 19.000 -0.060 0.000 0.815 88 A HN 0.668 nan 8.150 nan 0.000 0.443 89 T N -1.782 112.728 114.554 -0.074 0.000 2.915 89 T HA 0.025 4.375 4.350 -0.000 0.000 0.269 89 T C 1.551 176.214 174.700 -0.062 0.000 1.071 89 T CA 1.399 63.462 62.100 -0.062 0.000 1.132 89 T CB -0.356 68.476 68.868 -0.060 0.000 0.878 89 T HN 0.307 nan 8.240 nan 0.000 0.479 90 L N 0.230 121.406 121.223 -0.078 0.000 2.554 90 L HA 0.409 4.749 4.340 -0.000 0.000 0.225 90 L C 1.948 178.781 176.870 -0.061 0.000 1.104 90 L CA 0.343 55.142 54.840 -0.069 0.000 0.866 90 L CB -0.380 41.629 42.059 -0.083 0.000 1.047 90 L HN 0.547 nan 8.230 nan 0.000 0.468 91 G N 1.479 110.242 108.800 -0.063 0.000 2.160 91 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 91 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 91 G C 0.093 174.957 174.900 -0.059 0.000 1.022 91 G CA -0.256 44.808 45.100 -0.059 0.000 0.741 91 G HN 0.274 nan 8.290 nan 0.000 0.508 92 I N 1.575 122.108 120.570 -0.063 0.000 2.396 92 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 92 I C 1.787 177.849 176.117 -0.091 0.000 1.056 92 I CA 0.520 61.790 61.300 -0.051 0.000 1.365 92 I CB 1.216 39.191 38.000 -0.041 0.000 1.407 92 I HN 0.282 nan 8.210 nan 0.000 0.509 93 T N 0.431 114.903 114.554 -0.137 0.000 3.022 93 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 93 T C 0.431 174.869 174.700 -0.437 0.000 1.060 93 T CA 0.148 62.074 62.100 -0.289 0.000 1.013 93 T CB -0.224 68.422 68.868 -0.370 0.000 0.982 93 T HN 0.499 nan 8.240 nan 0.000 0.508 94 H N 0.922 119.944 119.070 -0.080 0.000 2.673 94 H HA 0.678 5.234 4.556 -0.000 0.000 0.293 94 H C -1.131 174.117 175.328 -0.134 0.000 1.065 94 H CA -0.803 55.177 56.048 -0.113 0.000 1.236 94 H CB 1.148 30.917 29.762 0.012 0.000 1.389 94 H HN 0.139 nan 8.280 nan 0.000 0.481 95 L N 3.861 124.944 121.223 -0.234 0.000 2.438 95 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 95 L C -1.960 174.706 176.870 -0.340 0.000 0.972 95 L CA -0.712 54.033 54.840 -0.158 0.000 0.831 95 L CB 0.858 42.861 42.059 -0.093 0.000 1.273 95 L HN 0.443 nan 8.230 nan 0.000 0.405 96 Y N 3.538 123.876 120.300 0.063 0.000 2.332 96 Y HA 0.594 5.144 4.550 -0.000 0.000 0.326 96 Y C -0.077 175.860 175.900 0.062 0.000 0.978 96 Y CA -0.564 57.573 58.100 0.062 0.000 1.205 96 Y CB 1.700 40.205 38.460 0.075 0.000 1.131 96 Y HN 0.519 nan 8.280 nan 0.000 0.462 97 Q N 0.952 120.851 119.800 0.165 0.000 2.241 97 Q HA 0.546 4.886 4.340 -0.000 0.000 0.262 97 Q C 0.280 176.348 176.000 0.112 0.000 1.014 97 Q CA -0.802 55.075 55.803 0.123 0.000 0.885 97 Q CB 2.066 30.854 28.738 0.082 0.000 1.311 97 Q HN 0.989 nan 8.270 nan 0.000 0.461 98 G N 1.846 110.701 108.800 0.093 0.000 2.363 98 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.286 98 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.286 98 G C -0.441 174.504 174.900 0.075 0.000 0.975 98 G CA 0.607 45.752 45.100 0.075 0.000 1.309 98 G HN 0.441 nan 8.290 nan 0.000 0.491 99 Q N -0.331 119.515 119.800 0.077 0.000 2.305 99 Q HA 0.664 5.004 4.340 -0.000 0.000 0.271 99 Q C 1.137 177.167 176.000 0.050 0.000 1.046 99 Q CA -0.199 55.643 55.803 0.064 0.000 0.798 99 Q CB 1.398 30.180 28.738 0.073 0.000 1.286 99 Q HN 0.191 nan 8.270 nan 0.000 0.435 100 S N 2.198 117.919 115.700 0.035 0.000 2.345 100 S HA -0.054 4.416 4.470 -0.000 0.000 0.219 100 S C 0.456 175.065 174.600 0.016 0.000 1.031 100 S CA 0.696 58.910 58.200 0.024 0.000 0.984 100 S CB -0.137 63.073 63.200 0.017 0.000 0.874 100 S HN 0.708 nan 8.310 nan 0.000 0.451 101 N N 1.434 120.140 118.700 0.010 0.000 2.437 101 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 101 N C 0.115 175.624 175.510 -0.001 0.000 1.041 101 N CA -0.146 52.902 53.050 -0.004 0.000 0.940 101 N CB 0.294 38.777 38.487 -0.007 0.000 1.133 101 N HN 0.182 nan 8.380 nan 0.000 0.506 102 K N 3.029 123.424 120.400 -0.008 0.000 2.525 102 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 102 K C 1.294 177.898 176.600 0.008 0.000 1.029 102 K CA 0.327 56.620 56.287 0.009 0.000 1.029 102 K CB 0.294 32.811 32.500 0.028 0.000 0.814 102 K HN 0.628 nan 8.250 nan 0.000 0.503 103 L N 0.379 121.596 121.223 -0.010 0.000 2.240 103 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 103 L C 2.029 178.937 176.870 0.064 0.000 1.106 103 L CA 0.672 55.539 54.840 0.045 0.000 0.793 103 L CB -0.215 41.842 42.059 -0.004 0.000 0.927 103 L HN 0.149 nan 8.230 nan 0.000 0.446 104 I N 0.077 120.646 120.570 -0.001 0.000 2.113 104 I HA -0.297 3.873 4.170 -0.000 0.000 0.238 104 I C 2.816 178.851 176.117 -0.138 0.000 1.070 104 I CA 1.420 62.697 61.300 -0.039 0.000 1.332 104 I CB -0.465 37.521 38.000 -0.024 0.000 1.044 104 I HN 0.178 nan 8.210 nan 0.000 0.402 105 A N 0.523 123.201 122.820 -0.237 0.000 1.908 105 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 105 A C 2.301 179.622 177.584 -0.440 0.000 1.181 105 A CA 1.686 53.336 52.037 -0.645 0.000 0.627 105 A CB -1.153 17.412 19.000 -0.725 0.000 0.818 105 A HN 0.513 nan 8.150 nan 0.000 0.445 106 F N 1.341 121.138 119.950 -0.254 0.000 2.126 106 F HA -0.199 4.327 4.527 -0.000 0.000 0.299 106 F C 2.411 178.140 175.800 -0.119 0.000 1.096 106 F CA 2.085 60.005 58.000 -0.132 0.000 1.255 106 F CB -0.186 38.771 39.000 -0.071 0.000 0.997 106 F HN 0.197 nan 8.300 nan 0.000 0.479 107 S N -0.343 115.173 115.700 -0.308 0.000 2.406 107 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 107 S C 1.526 175.962 174.600 -0.273 0.000 1.020 107 S CA 1.255 59.251 58.200 -0.341 0.000 0.965 107 S CB -0.491 62.644 63.200 -0.107 0.000 0.798 107 S HN 0.557 nan 8.310 nan 0.000 0.488 108 D N 1.572 121.845 120.400 -0.212 0.000 2.117 108 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 108 D C 1.744 177.988 176.300 -0.094 0.000 0.987 108 D CA 0.956 54.894 54.000 -0.105 0.000 0.829 108 D CB -0.216 40.563 40.800 -0.035 0.000 0.961 108 D HN 0.271 nan 8.370 nan 0.000 0.460 109 L N -0.137 120.974 121.223 -0.187 0.000 2.141 109 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 109 L C 2.389 179.112 176.870 -0.244 0.000 1.094 109 L CA 0.461 55.200 54.840 -0.168 0.000 0.763 109 L CB -0.203 41.757 42.059 -0.165 0.000 0.908 109 L HN 0.196 nan 8.230 nan 0.000 0.437 110 L N -0.820 120.193 121.223 -0.350 0.000 2.109 110 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 110 L C 2.468 179.234 176.870 -0.175 0.000 1.086 110 L CA 1.015 55.671 54.840 -0.307 0.000 0.760 110 L CB -0.378 41.432 42.059 -0.415 0.000 0.910 110 L HN 0.229 nan 8.230 nan 0.000 0.437 111 E N 0.586 120.698 120.200 -0.145 0.000 2.107 111 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 111 E C 2.160 178.729 176.600 -0.051 0.000 0.982 111 E CA 1.047 57.398 56.400 -0.082 0.000 0.809 111 E CB 0.193 29.856 29.700 -0.062 0.000 0.756 111 E HN 0.215 nan 8.360 nan 0.000 0.459 112 K N -0.312 120.062 120.400 -0.042 0.000 2.057 112 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 112 K C 1.731 178.320 176.600 -0.019 0.000 1.050 112 K CA 1.063 57.350 56.287 -0.000 0.000 0.935 112 K CB 0.027 32.562 32.500 0.059 0.000 0.715 112 K HN 0.200 nan 8.250 nan 0.000 0.439 113 L N 0.032 121.211 121.223 -0.072 0.000 2.592 113 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 113 L C 0.440 177.278 176.870 -0.054 0.000 1.127 113 L CA -0.102 54.696 54.840 -0.070 0.000 0.884 113 L CB 0.077 42.062 42.059 -0.124 0.000 1.065 113 L HN 0.130 nan 8.230 nan 0.000 0.457 114 A N 1.233 124.019 122.820 -0.057 0.000 2.687 114 A HA -0.245 4.074 4.320 -0.000 0.000 0.299 114 A C -0.030 177.522 177.584 -0.054 0.000 1.497 114 A CA 0.748 52.755 52.037 -0.050 0.000 0.751 114 A CB -2.110 16.871 19.000 -0.031 0.000 1.048 114 A HN 0.433 nan 8.150 nan 0.000 0.464 115 I N -0.404 120.121 120.570 -0.075 0.000 2.509 115 I HA 0.689 4.859 4.170 -0.000 0.000 0.293 115 I C 0.530 176.605 176.117 -0.069 0.000 1.020 115 I CA -0.334 60.926 61.300 -0.066 0.000 1.088 115 I CB 1.732 39.690 38.000 -0.070 0.000 1.267 115 I HN 0.726 nan 8.210 nan 0.000 0.430 116 A N 7.759 130.557 122.820 -0.037 0.000 2.351 116 A HA 0.479 4.798 4.320 -0.000 0.000 0.257 116 A C -2.015 175.577 177.584 0.012 0.000 1.087 116 A CA -1.217 50.809 52.037 -0.019 0.000 0.798 116 A CB -0.036 18.962 19.000 -0.004 0.000 1.033 116 A HN 0.647 nan 8.150 nan 0.000 0.488 117 P HA -0.235 nan 4.420 nan 0.000 0.217 117 P C 1.155 178.525 177.300 0.116 0.000 1.148 117 P CA 1.949 65.145 63.100 0.160 0.000 0.828 117 P CB 0.088 31.895 31.700 0.178 0.000 0.783 118 E N -0.584 119.654 120.200 0.063 0.000 2.106 118 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 118 E C 1.164 177.791 176.600 0.045 0.000 0.984 118 E CA 0.933 57.361 56.400 0.047 0.000 0.806 118 E CB -1.040 28.677 29.700 0.029 0.000 0.750 118 E HN 0.252 nan 8.360 nan 0.000 0.458 119 N N 1.166 119.888 118.700 0.036 0.000 2.515 119 N HA 0.023 4.762 4.740 -0.000 0.000 0.191 119 N C -0.537 174.999 175.510 0.042 0.000 1.182 119 N CA 0.313 53.380 53.050 0.028 0.000 0.879 119 N CB 0.780 39.273 38.487 0.010 0.000 0.984 119 N HN 0.044 nan 8.380 nan 0.000 0.453 120 V N 0.893 120.855 119.914 0.079 0.000 2.417 120 V HA 0.615 4.734 4.120 -0.000 0.000 0.291 120 V C -0.092 176.082 176.094 0.133 0.000 1.024 120 V CA -1.018 61.358 62.300 0.126 0.000 0.861 120 V CB 1.546 33.511 31.823 0.236 0.000 0.985 120 V HN 0.120 nan 8.190 nan 0.000 0.436 121 A N 4.656 127.546 122.820 0.117 0.000 2.342 121 A HA 0.814 5.133 4.320 -0.000 0.000 0.323 121 A C -1.537 176.135 177.584 0.147 0.000 1.125 121 A CA -0.522 51.584 52.037 0.115 0.000 0.785 121 A CB 1.042 20.081 19.000 0.066 0.000 1.221 121 A HN 0.829 nan 8.150 nan 0.000 0.463 122 Y N 1.827 122.155 120.300 0.046 0.000 2.391 122 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 122 Y C -0.881 175.054 175.900 0.058 0.000 0.965 122 Y CA -0.601 57.524 58.100 0.041 0.000 1.067 122 Y CB 2.082 40.533 38.460 -0.015 0.000 1.199 122 Y HN 0.463 nan 8.280 nan 0.000 0.450 123 V N 6.050 125.927 119.914 -0.061 0.000 2.334 123 V HA 0.722 4.842 4.120 -0.000 0.000 0.281 123 V C 0.211 176.391 176.094 0.144 0.000 1.016 123 V CA -0.254 62.094 62.300 0.080 0.000 0.832 123 V CB 0.747 32.575 31.823 0.009 0.000 0.999 123 V HN 0.933 nan 8.190 nan 0.000 0.439 124 G N 2.502 111.501 108.800 0.333 0.000 2.714 124 G HA2 0.647 4.607 3.960 -0.000 0.000 0.292 124 G HA3 0.647 4.607 3.960 -0.000 0.000 0.292 124 G C -0.242 174.766 174.900 0.179 0.000 1.308 124 G CA -0.070 45.225 45.100 0.324 0.000 0.964 124 G HN 0.617 nan 8.290 nan 0.000 0.484 125 D N -1.471 119.016 120.400 0.145 0.000 2.525 125 D HA 0.165 4.805 4.640 -0.000 0.000 0.231 125 D C -0.645 175.713 176.300 0.096 0.000 1.216 125 D CA 0.043 54.103 54.000 0.100 0.000 0.813 125 D CB 1.032 41.880 40.800 0.079 0.000 1.108 125 D HN 0.210 nan 8.370 nan 0.000 0.524 126 D N -0.368 120.085 120.400 0.089 0.000 2.583 126 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 126 D C 1.346 177.657 176.300 0.017 0.000 1.209 126 D CA -0.641 53.386 54.000 0.045 0.000 0.848 126 D CB 1.742 42.557 40.800 0.025 0.000 1.431 126 D HN -0.162 nan 8.370 nan 0.000 0.436 127 L N 1.113 122.296 121.223 -0.067 0.000 2.187 127 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 127 L C 2.236 179.120 176.870 0.023 0.000 1.100 127 L CA 0.670 55.481 54.840 -0.048 0.000 0.765 127 L CB -0.341 41.628 42.059 -0.150 0.000 0.904 127 L HN 0.467 nan 8.230 nan 0.000 0.437 128 I N 0.195 120.765 120.570 0.001 0.000 2.700 128 I HA -0.251 3.919 4.170 -0.000 0.000 0.261 128 I C 1.691 177.807 176.117 -0.001 0.000 1.219 128 I CA 1.499 62.803 61.300 0.006 0.000 1.463 128 I CB -0.390 37.613 38.000 0.005 0.000 1.092 128 I HN 0.209 nan 8.210 nan 0.000 0.452 129 D N -0.787 119.621 120.400 0.014 0.000 2.305 129 D HA -0.178 4.462 4.640 -0.000 0.000 0.206 129 D C 1.800 178.008 176.300 -0.152 0.000 0.974 129 D CA 0.437 54.386 54.000 -0.085 0.000 0.871 129 D CB -0.501 40.304 40.800 0.009 0.000 0.947 129 D HN 0.573 nan 8.370 nan 0.000 0.516 130 W N 2.287 123.467 121.300 -0.199 0.000 2.321 130 W HA -0.140 4.520 4.660 -0.000 0.000 0.306 130 W C -1.247 175.136 176.519 -0.228 0.000 1.217 130 W CA 0.990 58.221 57.345 -0.191 0.000 1.257 130 W CB -0.952 28.435 29.460 -0.121 0.000 1.145 130 W HN 0.035 nan 8.180 nan 0.000 0.509 131 P HA -0.214 nan 4.420 nan 0.000 0.216 131 P C 1.761 178.705 177.300 -0.594 0.000 1.150 131 P CA 2.027 64.840 63.100 -0.478 0.000 0.843 131 P CB -0.249 31.297 31.700 -0.256 0.000 0.787 132 V N -1.315 118.216 119.914 -0.639 0.000 2.283 132 V HA -0.204 3.915 4.120 -0.000 0.000 0.243 132 V C 2.419 177.969 176.094 -0.907 0.000 1.039 132 V CA 1.785 63.555 62.300 -0.883 0.000 1.016 132 V CB -1.090 30.168 31.823 -0.942 0.000 0.650 132 V HN 0.056 nan 8.190 nan 0.000 0.449 133 M N -0.365 118.758 119.600 -0.795 0.000 2.149 133 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 133 M C 2.225 178.176 176.300 -0.582 0.000 1.064 133 M CA 1.810 56.801 55.300 -0.515 0.000 1.102 133 M CB -0.451 32.034 32.600 -0.192 0.000 1.369 133 M HN 0.378 nan 8.290 nan 0.000 0.408 134 E N 0.486 120.079 120.200 -1.011 0.000 2.118 134 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 134 E C 1.503 177.797 176.600 -0.510 0.000 0.992 134 E CA 1.295 57.077 56.400 -1.030 0.000 0.804 134 E CB 0.160 29.144 29.700 -1.193 0.000 0.741 134 E HN 0.493 nan 8.360 nan 0.000 0.458 135 K N 0.038 120.151 120.400 -0.477 0.000 2.352 135 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 135 K C 0.908 177.411 176.600 -0.162 0.000 1.038 135 K CA 0.237 56.352 56.287 -0.287 0.000 1.023 135 K CB 0.854 33.185 32.500 -0.282 0.000 0.840 135 K HN 0.032 nan 8.250 nan 0.000 0.519 136 V N -2.070 117.725 119.914 -0.199 0.000 3.489 136 V HA 0.325 4.445 4.120 -0.000 0.000 0.297 136 V C 1.310 177.415 176.094 0.018 0.000 1.071 136 V CA 0.035 62.323 62.300 -0.019 0.000 1.074 136 V CB 0.778 32.611 31.823 0.017 0.000 1.188 136 V HN 0.139 nan 8.190 nan 0.000 0.458 137 G N -0.272 108.564 108.800 0.059 0.000 2.441 137 G HA2 0.183 4.143 3.960 -0.000 0.000 0.212 137 G HA3 0.183 4.143 3.960 -0.000 0.000 0.212 137 G C 0.257 175.187 174.900 0.050 0.000 1.164 137 G CA 0.795 45.923 45.100 0.047 0.000 0.811 137 G HN 0.778 nan 8.290 nan 0.000 0.535 138 L N 2.015 123.278 121.223 0.067 0.000 2.427 138 L HA 0.554 4.893 4.340 -0.000 0.000 0.264 138 L C -0.149 176.790 176.870 0.114 0.000 0.989 138 L CA -0.814 54.073 54.840 0.078 0.000 0.865 138 L CB 1.802 43.894 42.059 0.056 0.000 1.209 138 L HN 0.057 nan 8.230 nan 0.000 0.430 139 S N 3.863 119.639 115.700 0.127 0.000 2.499 139 S HA 0.834 5.304 4.470 -0.000 0.000 0.279 139 S C -0.380 174.343 174.600 0.205 0.000 1.219 139 S CA -0.618 57.683 58.200 0.169 0.000 1.062 139 S CB 1.486 64.777 63.200 0.152 0.000 0.978 139 S HN 0.390 nan 8.310 nan 0.000 0.489 140 V N 2.112 122.161 119.914 0.225 0.000 2.604 140 V HA 0.833 4.953 4.120 -0.000 0.000 0.305 140 V C 0.088 176.285 176.094 0.172 0.000 1.043 140 V CA -0.746 61.683 62.300 0.215 0.000 0.888 140 V CB 1.577 33.542 31.823 0.236 0.000 0.995 140 V HN 1.197 nan 8.190 nan 0.000 0.429 141 A N 3.682 126.559 122.820 0.095 0.000 2.331 141 A HA 0.843 5.162 4.320 -0.000 0.000 0.320 141 A C -0.229 177.356 177.584 0.001 0.000 1.138 141 A CA -0.584 51.488 52.037 0.060 0.000 0.790 141 A CB 1.580 20.599 19.000 0.032 0.000 1.206 141 A HN 1.423 nan 8.150 nan 0.000 0.470 142 V N 0.676 120.600 119.914 0.018 0.000 3.096 142 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 142 V C 1.467 177.538 176.094 -0.038 0.000 1.088 142 V CA 0.421 62.715 62.300 -0.010 0.000 1.129 142 V CB 0.231 32.062 31.823 0.014 0.000 1.014 142 V HN 1.553 nan 8.190 nan 0.000 0.486 143 A N 2.297 125.086 122.820 -0.052 0.000 1.917 143 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 143 A C 1.491 179.049 177.584 -0.042 0.000 1.182 143 A CA 2.041 54.043 52.037 -0.058 0.000 0.633 143 A CB -0.875 18.098 19.000 -0.045 0.000 0.819 143 A HN 1.224 nan 8.150 nan 0.000 0.448 144 D N -0.720 119.664 120.400 -0.026 0.000 2.615 144 D HA 0.502 5.142 4.640 -0.000 0.000 0.236 144 D C 0.374 176.667 176.300 -0.012 0.000 1.233 144 D CA 0.272 54.258 54.000 -0.024 0.000 0.829 144 D CB -0.684 40.106 40.800 -0.016 0.000 1.024 144 D HN 0.408 nan 8.370 nan 0.000 0.490 145 A N 0.500 123.317 122.820 -0.005 0.000 2.366 145 A HA 0.086 4.406 4.320 -0.000 0.000 0.250 145 A C 0.471 178.070 177.584 0.026 0.000 1.099 145 A CA -0.366 51.687 52.037 0.027 0.000 0.794 145 A CB -0.070 18.950 19.000 0.034 0.000 1.056 145 A HN 0.525 nan 8.150 nan 0.000 0.499 146 H N 1.197 120.254 119.070 -0.022 0.000 3.125 146 H HA -0.003 4.552 4.556 -0.000 0.000 0.310 146 H C -1.574 173.724 175.328 -0.050 0.000 0.980 146 H CA -0.654 55.374 56.048 -0.033 0.000 1.422 146 H CB 0.643 30.387 29.762 -0.030 0.000 1.432 146 H HN 0.243 nan 8.280 nan 0.000 0.577 147 P HA -0.203 nan 4.420 nan 0.000 0.218 147 P C 1.686 178.938 177.300 -0.079 0.000 1.152 147 P CA 1.330 64.295 63.100 -0.225 0.000 0.857 147 P CB 0.151 31.665 31.700 -0.310 0.000 0.787 148 L N -2.414 118.863 121.223 0.091 0.000 2.395 148 L HA -0.067 4.273 4.340 -0.000 0.000 0.218 148 L C 2.200 179.040 176.870 -0.050 0.000 1.130 148 L CA 0.406 55.283 54.840 0.061 0.000 0.826 148 L CB -0.506 41.625 42.059 0.120 0.000 0.941 148 L HN 0.002 nan 8.230 nan 0.000 0.451 149 L N -0.216 121.012 121.223 0.007 0.000 2.162 149 L HA -0.058 4.281 4.340 -0.000 0.000 0.205 149 L C 2.234 179.035 176.870 -0.116 0.000 1.086 149 L CA 1.361 56.144 54.840 -0.096 0.000 0.778 149 L CB -0.133 41.926 42.059 -0.000 0.000 0.928 149 L HN 0.059 nan 8.230 nan 0.000 0.446 150 I N 0.584 121.111 120.570 -0.071 0.000 2.113 150 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 150 I C -0.441 175.620 176.117 -0.093 0.000 1.064 150 I CA 1.637 62.893 61.300 -0.074 0.000 1.320 150 I CB -1.541 36.417 38.000 -0.071 0.000 1.028 150 I HN 0.295 nan 8.210 nan 0.000 0.406 151 P HA -0.040 nan 4.420 nan 0.000 0.237 151 P C 1.101 178.317 177.300 -0.140 0.000 1.178 151 P CA 1.021 64.056 63.100 -0.109 0.000 0.766 151 P CB -0.040 31.595 31.700 -0.107 0.000 0.876 152 R N -0.391 119.967 120.500 -0.236 0.000 2.173 152 R HA 0.268 4.608 4.340 -0.000 0.000 0.208 152 R C 1.018 177.284 176.300 -0.056 0.000 1.035 152 R CA 0.131 56.006 56.100 -0.376 0.000 1.004 152 R CB -0.257 29.380 30.300 -1.106 0.000 0.917 152 R HN 0.086 nan 8.270 nan 0.000 0.462 153 A N 1.647 124.475 122.820 0.014 0.000 2.425 153 A HA 0.045 4.365 4.320 -0.000 0.000 0.249 153 A C 0.242 177.898 177.584 0.120 0.000 1.084 153 A CA -0.465 51.652 52.037 0.133 0.000 0.781 153 A CB 0.386 19.448 19.000 0.102 0.000 1.019 153 A HN 0.072 nan 8.150 nan 0.000 0.490 154 D N -0.316 120.181 120.400 0.161 0.000 2.116 154 D HA -0.130 4.509 4.640 -0.000 0.000 0.193 154 D C 0.026 176.443 176.300 0.196 0.000 0.998 154 D CA 2.148 56.240 54.000 0.153 0.000 0.836 154 D CB -0.066 40.821 40.800 0.146 0.000 0.951 154 D HN 0.600 nan 8.370 nan 0.000 0.449 155 Y N -0.114 120.217 120.300 0.052 0.000 2.462 155 Y HA 0.418 4.968 4.550 -0.000 0.000 0.346 155 Y C -1.140 174.779 175.900 0.031 0.000 0.976 155 Y CA -1.004 57.117 58.100 0.036 0.000 1.044 155 Y CB 1.693 40.172 38.460 0.031 0.000 1.230 155 Y HN -0.379 nan 8.280 nan 0.000 0.455 156 V N 4.981 124.509 119.914 -0.643 0.000 2.448 156 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 156 V C -0.136 175.440 176.094 -0.863 0.000 1.025 156 V CA -0.729 61.260 62.300 -0.519 0.000 0.859 156 V CB 1.710 33.367 31.823 -0.278 0.000 0.988 156 V HN 0.901 nan 8.190 nan 0.000 0.431 157 T N 2.308 116.569 114.554 -0.490 0.000 2.898 157 T HA 0.277 4.627 4.350 -0.000 0.000 0.301 157 T C 0.957 175.530 174.700 -0.212 0.000 1.049 157 T CA -0.267 61.638 62.100 -0.324 0.000 1.095 157 T CB 1.125 69.932 68.868 -0.101 0.000 0.976 157 T HN 0.505 nan 8.240 nan 0.000 0.539 158 R N 0.750 121.178 120.500 -0.120 0.000 2.119 158 R HA 0.277 4.617 4.340 -0.000 0.000 0.222 158 R C 0.552 176.848 176.300 -0.007 0.000 1.088 158 R CA 0.605 56.686 56.100 -0.030 0.000 0.984 158 R CB -0.142 30.203 30.300 0.075 0.000 0.884 158 R HN 0.616 nan 8.270 nan 0.000 0.447 159 I N 0.826 121.383 120.570 -0.021 0.000 2.396 159 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 159 I C 0.544 176.657 176.117 -0.007 0.000 0.999 159 I CA -1.412 59.892 61.300 0.008 0.000 1.310 159 I CB 0.900 38.915 38.000 0.026 0.000 1.404 159 I HN 0.051 nan 8.210 nan 0.000 0.496 160 A N 4.376 127.201 122.820 0.007 0.000 2.406 160 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 160 A C 0.829 178.421 177.584 0.014 0.000 1.082 160 A CA -0.051 51.989 52.037 0.005 0.000 0.786 160 A CB -0.109 18.895 19.000 0.007 0.000 1.029 160 A HN 0.915 nan 8.150 nan 0.000 0.495 161 G N -0.848 107.961 108.800 0.015 0.000 2.305 161 G HA2 0.496 4.456 3.960 -0.000 0.000 0.243 161 G HA3 0.496 4.456 3.960 -0.000 0.000 0.243 161 G C 1.207 176.125 174.900 0.029 0.000 1.288 161 G CA 0.526 45.642 45.100 0.026 0.000 0.901 161 G HN 2.326 nan 8.290 nan 0.000 0.516 162 G N 2.135 110.960 108.800 0.042 0.000 2.179 162 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 162 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 162 G C 1.263 176.193 174.900 0.050 0.000 0.977 162 G CA 0.583 45.710 45.100 0.044 0.000 0.641 162 G HN 0.717 nan 8.290 nan 0.000 0.533 163 R N -0.407 120.122 120.500 0.048 0.000 2.446 163 R HA 0.435 4.775 4.340 -0.000 0.000 0.254 163 R C 1.635 177.973 176.300 0.064 0.000 0.918 163 R CA 1.031 57.162 56.100 0.051 0.000 1.069 163 R CB 0.648 30.974 30.300 0.042 0.000 1.194 163 R HN 1.346 nan 8.270 nan 0.000 0.534 164 G N -0.065 108.772 108.800 0.063 0.000 2.240 164 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.181 164 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.181 164 G C 0.816 175.731 174.900 0.025 0.000 1.028 164 G CA 0.101 45.243 45.100 0.070 0.000 0.760 164 G HN 0.262 nan 8.290 nan 0.000 0.508 165 A N -0.138 122.690 122.820 0.012 0.000 1.969 165 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 165 A C 2.479 180.058 177.584 -0.009 0.000 1.169 165 A CA 2.431 54.457 52.037 -0.018 0.000 0.635 165 A CB -0.261 18.740 19.000 0.003 0.000 0.810 165 A HN 0.974 nan 8.150 nan 0.000 0.445 166 V N -0.039 119.890 119.914 0.024 0.000 2.323 166 V HA -0.190 3.929 4.120 -0.000 0.000 0.244 166 V C 2.639 178.752 176.094 0.031 0.000 1.041 166 V CA 2.175 64.493 62.300 0.031 0.000 1.025 166 V CB -0.746 31.107 31.823 0.049 0.000 0.656 166 V HN 0.644 nan 8.190 nan 0.000 0.451 167 R N 1.041 121.573 120.500 0.055 0.000 2.096 167 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 167 R C 2.199 178.533 176.300 0.057 0.000 1.139 167 R CA 2.357 58.513 56.100 0.094 0.000 0.952 167 R CB -0.795 29.593 30.300 0.147 0.000 0.854 167 R HN 0.654 nan 8.270 nan 0.000 0.436 168 E N -0.667 119.472 120.200 -0.101 0.000 2.070 168 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 168 E C 1.702 178.200 176.600 -0.171 0.000 1.004 168 E CA 1.948 58.082 56.400 -0.444 0.000 0.805 168 E CB 0.008 29.275 29.700 -0.721 0.000 0.744 168 E HN 0.256 nan 8.360 nan 0.000 0.451 169 V N 0.303 120.179 119.914 -0.062 0.000 2.427 169 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 169 V C 2.510 178.597 176.094 -0.011 0.000 1.051 169 V CA 1.497 63.783 62.300 -0.022 0.000 1.048 169 V CB -0.401 31.434 31.823 0.020 0.000 0.666 169 V HN 0.535 nan 8.190 nan 0.000 0.456 170 C N 0.168 119.478 119.300 0.016 0.000 2.429 170 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 170 C C 2.534 177.556 174.990 0.053 0.000 1.262 170 C CA 0.769 59.807 59.018 0.032 0.000 1.733 170 C CB -0.988 26.780 27.740 0.047 0.000 2.010 170 C HN 0.586 nan 8.230 nan 0.000 0.483 171 D N 0.626 121.084 120.400 0.096 0.000 2.144 171 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 171 D C 1.917 178.273 176.300 0.093 0.000 0.984 171 D CA 0.930 55.017 54.000 0.145 0.000 0.834 171 D CB -0.495 40.491 40.800 0.311 0.000 0.955 171 D HN 0.374 nan 8.370 nan 0.000 0.465 172 L N 0.602 121.848 121.223 0.039 0.000 2.027 172 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 172 L C 2.191 179.041 176.870 -0.033 0.000 1.074 172 L CA 1.274 56.096 54.840 -0.031 0.000 0.745 172 L CB -0.439 41.520 42.059 -0.166 0.000 0.898 172 L HN -0.016 nan 8.230 nan 0.000 0.433 173 L N -1.162 120.046 121.223 -0.025 0.000 2.083 173 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 173 L C 2.478 179.347 176.870 -0.002 0.000 1.083 173 L CA 1.270 56.101 54.840 -0.016 0.000 0.752 173 L CB -0.561 41.493 42.059 -0.009 0.000 0.899 173 L HN 0.346 nan 8.230 nan 0.000 0.433 174 L N -0.948 120.282 121.223 0.013 0.000 2.095 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.204 174 L C 2.514 179.395 176.870 0.018 0.000 1.080 174 L CA 0.474 55.324 54.840 0.018 0.000 0.759 174 L CB -0.397 41.680 42.059 0.031 0.000 0.914 174 L HN 0.215 nan 8.230 nan 0.000 0.439 175 L N 0.641 121.878 121.223 0.024 0.000 1.989 175 L HA -0.173 4.166 4.340 -0.000 0.000 0.211 175 L C 2.599 179.474 176.870 0.008 0.000 1.071 175 L CA 2.168 57.021 54.840 0.021 0.000 0.749 175 L CB -0.731 41.345 42.059 0.029 0.000 0.890 175 L HN 0.139 nan 8.230 nan 0.000 0.431 176 A N -1.340 121.479 122.820 -0.002 0.000 2.019 176 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 176 A C 2.115 179.697 177.584 -0.002 0.000 1.164 176 A CA 1.750 53.782 52.037 -0.007 0.000 0.644 176 A CB -0.515 18.474 19.000 -0.019 0.000 0.805 176 A HN 0.726 nan 8.150 nan 0.000 0.449 177 Q N -1.685 118.115 119.800 0.000 0.000 2.319 177 Q HA 0.293 4.633 4.340 -0.000 0.000 0.202 177 Q C 0.947 176.949 176.000 0.004 0.000 0.896 177 Q CA 0.267 56.071 55.803 0.001 0.000 0.942 177 Q CB 0.291 29.029 28.738 0.001 0.000 1.083 177 Q HN 0.806 nan 8.270 nan 0.000 0.510 178 G N 1.728 110.531 108.800 0.006 0.000 2.198 178 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 178 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 178 G C 0.553 175.459 174.900 0.009 0.000 1.025 178 G CA 0.766 45.871 45.100 0.008 0.000 0.769 178 G HN 0.332 nan 8.290 nan 0.000 0.507 179 K N -1.191 119.216 120.400 0.010 0.000 2.360 179 K HA 0.351 4.671 4.320 -0.000 0.000 0.196 179 K C 2.194 178.805 176.600 0.017 0.000 1.049 179 K CA 0.150 56.443 56.287 0.010 0.000 1.049 179 K CB 0.200 32.703 32.500 0.005 0.000 0.881 179 K HN 0.249 nan 8.250 nan 0.000 0.542 180 L N 1.995 123.233 121.223 0.025 0.000 2.131 180 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 180 L C 1.342 178.236 176.870 0.041 0.000 1.092 180 L CA 1.874 56.738 54.840 0.040 0.000 0.759 180 L CB -0.272 41.814 42.059 0.045 0.000 0.903 180 L HN 0.111 nan 8.230 nan 0.000 0.435 181 D N -0.145 120.272 120.400 0.029 0.000 2.092 181 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 181 D C 1.472 177.790 176.300 0.030 0.000 0.994 181 D CA 1.346 55.362 54.000 0.027 0.000 0.828 181 D CB 0.065 40.876 40.800 0.018 0.000 0.963 181 D HN 0.379 nan 8.370 nan 0.000 0.450 182 E N -0.011 120.203 120.200 0.024 0.000 2.499 182 E HA 0.295 4.645 4.350 -0.000 0.000 0.199 182 E C -0.197 176.414 176.600 0.018 0.000 1.016 182 E CA -0.224 56.188 56.400 0.021 0.000 0.933 182 E CB 0.512 30.220 29.700 0.013 0.000 1.050 182 E HN 0.084 nan 8.360 nan 0.000 0.462 183 A N 1.411 124.244 122.820 0.023 0.000 2.488 183 A HA 0.285 4.605 4.320 -0.000 0.000 0.249 183 A C 0.050 177.636 177.584 0.002 0.000 1.083 183 A CA 0.195 52.235 52.037 0.004 0.000 0.768 183 A CB 0.217 19.223 19.000 0.010 0.000 1.017 183 A HN -0.037 nan 8.150 nan 0.000 0.496 184 K N 1.438 121.804 120.400 -0.057 0.000 2.397 184 K HA 0.648 4.968 4.320 -0.000 0.000 0.253 184 K C 0.160 176.607 176.600 -0.254 0.000 0.932 184 K CA -0.168 56.072 56.287 -0.079 0.000 0.795 184 K CB 2.503 34.989 32.500 -0.024 0.000 1.159 184 K HN 0.870 nan 8.250 nan 0.000 0.424 185 G N 1.171 109.669 108.800 -0.503 0.000 3.022 185 G HA2 0.470 4.430 3.960 -0.000 0.000 0.284 185 G HA3 0.470 4.430 3.960 -0.000 0.000 0.284 185 G C -1.551 173.167 174.900 -0.304 0.000 1.375 185 G CA -0.558 44.146 45.100 -0.660 0.000 0.902 185 G HN 0.360 nan 8.290 nan 0.000 0.538 186 Q N -0.151 119.558 119.800 -0.152 0.000 2.325 186 Q HA 0.542 4.881 4.340 -0.000 0.000 0.270 186 Q C -0.289 175.846 176.000 0.225 0.000 1.020 186 Q CA -0.371 55.489 55.803 0.094 0.000 0.785 186 Q CB 2.055 30.812 28.738 0.032 0.000 1.259 186 Q HN 0.401 nan 8.270 nan 0.000 0.452 187 S N 4.015 119.927 115.700 0.354 0.000 3.455 187 S HA 0.335 4.805 4.470 -0.000 0.000 0.288 187 S C -0.151 174.526 174.600 0.127 0.000 1.231 187 S CA -0.190 58.164 58.200 0.256 0.000 1.031 187 S CB -1.007 62.264 63.200 0.118 0.000 1.570 187 S HN 0.528 nan 8.310 nan 0.000 0.519 188 I N 0.000 120.633 120.570 0.105 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.336 61.300 0.059 0.000 1.566 188 I CB 0.000 38.020 38.000 0.034 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494