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 2bg7_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGXXX XEXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGXL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.740 174.700 0.067 0.000 1.109 33 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 33 T CB 0.000 68.885 68.868 0.029 0.000 0.612 34 V N 4.643 124.626 119.914 0.115 0.000 2.531 34 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 34 V C -0.688 175.496 176.094 0.151 0.000 1.034 34 V CA -0.776 61.621 62.300 0.162 0.000 0.865 34 V CB 1.509 33.392 31.823 0.100 0.000 0.995 34 V HN 0.896 nan 8.190 nan 0.000 0.424 35 I N 4.510 125.184 120.570 0.174 0.000 2.441 35 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 35 I C 0.029 176.182 176.117 0.060 0.000 0.994 35 I CA -0.164 61.185 61.300 0.083 0.000 1.144 35 I CB 1.716 39.726 38.000 0.017 0.000 1.314 35 I HN 0.554 nan 8.210 nan 0.000 0.445 36 K N 3.402 123.823 120.400 0.035 0.000 2.409 36 K HA 0.563 4.882 4.320 -0.000 0.000 0.252 36 K C -1.073 175.535 176.600 0.012 0.000 1.036 36 K CA -0.935 55.372 56.287 0.032 0.000 0.871 36 K CB 1.509 34.032 32.500 0.039 0.000 1.374 36 K HN 0.702 nan 8.250 nan 0.000 0.459 37 N N 0.720 119.429 118.700 0.015 0.000 2.456 37 N HA 0.084 4.823 4.740 -0.000 0.000 0.296 37 N C 0.031 175.545 175.510 0.007 0.000 1.102 37 N CA -0.285 52.768 53.050 0.005 0.000 0.924 37 N CB 1.282 39.773 38.487 0.006 0.000 1.186 37 N HN 0.492 nan 8.380 nan 0.000 0.492 38 E N 0.743 120.944 120.200 0.001 0.000 2.149 38 E HA -0.282 4.068 4.350 -0.000 0.000 0.215 38 E C 1.359 177.962 176.600 0.005 0.000 1.055 38 E CA 3.034 59.435 56.400 0.002 0.000 0.870 38 E CB -1.208 28.491 29.700 -0.002 0.000 0.764 38 E HN 0.834 nan 8.360 nan 0.000 0.463 39 T N -1.643 112.914 114.554 0.006 0.000 2.720 39 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 39 T C 1.808 176.515 174.700 0.012 0.000 1.037 39 T CA 1.673 63.777 62.100 0.007 0.000 1.144 39 T CB -0.630 68.242 68.868 0.007 0.000 0.864 39 T HN 0.520 nan 8.240 nan 0.000 0.444 40 G N 0.653 109.464 108.800 0.018 0.000 2.194 40 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.236 40 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.236 40 G C 1.086 176.008 174.900 0.036 0.000 0.987 40 G CA 0.953 46.069 45.100 0.026 0.000 0.635 40 G HN 0.759 nan 8.290 nan 0.000 0.520 41 T N -1.072 113.502 114.554 0.034 0.000 3.072 41 T HA 0.460 4.810 4.350 -0.000 0.000 0.266 41 T C 0.937 175.683 174.700 0.077 0.000 1.127 41 T CA 1.194 63.322 62.100 0.047 0.000 1.107 41 T CB 0.228 69.115 68.868 0.033 0.000 0.910 41 T HN 0.625 nan 8.240 nan 0.000 0.513 42 I N 1.743 122.354 120.570 0.068 0.000 2.534 42 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 42 I C -0.714 175.449 176.117 0.077 0.000 1.077 42 I CA -0.920 60.429 61.300 0.082 0.000 1.051 42 I CB 2.370 40.405 38.000 0.057 0.000 1.234 42 I HN 0.213 nan 8.210 nan 0.000 0.425 43 S N 5.917 121.681 115.700 0.106 0.000 2.564 43 S HA 0.833 5.303 4.470 -0.000 0.000 0.274 43 S C -1.118 173.573 174.600 0.152 0.000 1.124 43 S CA -0.718 57.547 58.200 0.110 0.000 0.869 43 S CB 2.538 65.801 63.200 0.105 0.000 1.105 43 S HN 0.351 nan 8.310 nan 0.000 0.472 44 I N 1.953 122.626 120.570 0.171 0.000 2.478 44 I HA 0.581 4.750 4.170 -0.000 0.000 0.287 44 I C -0.091 176.268 176.117 0.404 0.000 1.042 44 I CA 0.220 61.679 61.300 0.266 0.000 1.067 44 I CB 2.007 40.106 38.000 0.166 0.000 1.233 44 I HN 0.833 nan 8.210 nan 0.000 0.431 48 L N 2.108 123.063 121.223 -0.447 0.000 2.316 48 L HA 0.292 4.632 4.340 -0.000 0.000 0.207 48 L C 0.318 177.005 176.870 -0.304 0.000 1.070 48 L CA 0.894 55.559 54.840 -0.292 0.000 0.820 48 L CB 0.222 42.138 42.059 -0.237 0.000 0.992 48 L HN 0.783 nan 8.230 nan 0.000 0.466 49 N N -3.062 115.410 118.700 -0.379 0.000 3.378 49 N HA 0.060 4.800 4.740 -0.000 0.000 0.294 49 N C 0.174 175.526 175.510 -0.263 0.000 1.544 49 N CA -0.680 52.200 53.050 -0.283 0.000 0.872 49 N CB 0.636 38.972 38.487 -0.253 0.000 1.670 49 N HN -0.244 nan 8.380 nan 0.000 0.551 50 K N -0.637 119.697 120.400 -0.108 0.000 2.030 50 K HA -0.167 4.153 4.320 -0.000 0.000 0.222 50 K C -0.015 176.609 176.600 0.040 0.000 1.056 50 K CA 2.380 58.661 56.287 -0.009 0.000 0.957 50 K CB -0.377 32.163 32.500 0.068 0.000 0.727 50 K HN 0.587 nan 8.250 nan 0.000 0.452 51 N N -0.181 118.530 118.700 0.020 0.000 2.275 51 N HA 0.118 4.857 4.740 -0.000 0.000 0.236 51 N C -1.329 174.194 175.510 0.022 0.000 1.154 51 N CA 0.027 53.118 53.050 0.068 0.000 0.866 51 N CB 1.538 40.069 38.487 0.074 0.000 1.093 51 N HN -0.066 nan 8.380 nan 0.000 0.515 52 V N 1.042 120.896 119.914 -0.100 0.000 2.483 52 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 52 V C -1.044 175.023 176.094 -0.045 0.000 1.027 52 V CA -0.751 61.482 62.300 -0.112 0.000 0.855 52 V CB 1.477 33.056 31.823 -0.407 0.000 0.995 52 V HN 0.073 nan 8.190 nan 0.000 0.424 53 W N 2.518 123.763 121.300 -0.091 0.000 2.882 53 W HA 0.774 5.433 4.660 -0.001 0.000 0.345 53 W C -0.706 175.801 176.519 -0.020 0.000 1.125 53 W CA -0.839 56.495 57.345 -0.018 0.000 1.167 53 W CB 1.837 31.344 29.460 0.078 0.000 1.431 53 W HN 0.283 nan 8.180 nan 0.000 0.543 54 V N 2.146 122.202 119.914 0.236 0.000 2.435 54 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 54 V C -0.419 175.777 176.094 0.170 0.000 1.030 54 V CA -0.849 61.511 62.300 0.100 0.000 0.881 54 V CB 0.899 32.741 31.823 0.031 0.000 0.983 54 V HN 0.585 nan 8.190 nan 0.000 0.445 55 H N 1.047 120.182 119.070 0.108 0.000 2.492 55 H HA 0.838 5.393 4.556 -0.001 0.000 0.345 55 H C -0.696 174.682 175.328 0.084 0.000 1.136 55 H CA -0.715 55.390 56.048 0.095 0.000 1.202 55 H CB 1.681 31.480 29.762 0.063 0.000 1.524 55 H HN 0.477 nan 8.280 nan 0.000 0.506 56 T N 3.442 118.143 114.554 0.244 0.000 2.928 56 T HA 0.402 4.751 4.350 -0.000 0.000 0.296 56 T C -0.910 173.929 174.700 0.231 0.000 1.000 56 T CA -0.851 61.368 62.100 0.199 0.000 0.989 56 T CB 1.380 70.334 68.868 0.143 0.000 1.005 56 T HN 0.698 nan 8.240 nan 0.000 0.442 57 E N 1.742 122.109 120.200 0.277 0.000 2.288 57 E HA 0.617 4.966 4.350 -0.000 0.000 0.268 57 E C -0.866 175.972 176.600 0.398 0.000 0.885 57 E CA -0.739 55.842 56.400 0.301 0.000 0.767 57 E CB 1.688 31.589 29.700 0.334 0.000 1.220 57 E HN 0.434 nan 8.360 nan 0.000 0.427 58 L N 1.695 123.057 121.223 0.232 0.000 2.289 58 L HA 0.694 5.034 4.340 -0.000 0.000 0.285 58 L C 0.748 177.488 176.870 -0.217 0.000 1.049 58 L CA -0.743 54.145 54.840 0.081 0.000 0.804 58 L CB 1.275 43.339 42.059 0.008 0.000 1.195 58 L HN 0.596 nan 8.230 nan 0.000 0.428 67 V N 3.567 123.358 119.914 -0.205 0.000 2.487 67 V HA 0.670 4.789 4.120 -0.000 0.000 0.298 67 V C -2.202 173.942 176.094 0.083 0.000 1.028 67 V CA -1.522 60.717 62.300 -0.102 0.000 0.860 67 V CB 1.891 33.636 31.823 -0.130 0.000 0.991 67 V HN 0.815 nan 8.190 nan 0.000 0.427 68 P HA 0.331 nan 4.420 nan 0.000 0.276 68 P C -0.668 176.855 177.300 0.371 0.000 1.244 68 P CA -0.285 62.975 63.100 0.267 0.000 0.801 68 P CB 1.725 33.534 31.700 0.181 0.000 1.006 69 S N 1.270 117.177 115.700 0.344 0.000 2.572 69 S HA 0.405 4.874 4.470 -0.000 0.000 0.274 69 S C -0.868 173.788 174.600 0.093 0.000 1.150 69 S CA -0.726 57.578 58.200 0.172 0.000 0.944 69 S CB 0.398 63.517 63.200 -0.135 0.000 1.071 69 S HN 0.316 nan 8.310 nan 0.000 0.479 70 N N 1.620 120.338 118.700 0.029 0.000 2.472 70 N HA 0.792 5.531 4.740 -0.000 0.000 0.289 70 N C 0.097 175.451 175.510 -0.261 0.000 1.156 70 N CA -0.347 52.650 53.050 -0.089 0.000 0.940 70 N CB 1.725 40.182 38.487 -0.048 0.000 1.200 70 N HN 0.820 nan 8.380 nan 0.000 0.511 71 G N -0.550 107.883 108.800 -0.612 0.000 2.600 71 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 71 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 71 G C -1.653 172.867 174.900 -0.635 0.000 1.408 71 G CA -0.530 44.105 45.100 -0.775 0.000 0.782 71 G HN 0.319 nan 8.290 nan 0.000 0.482 72 L N -0.328 120.763 121.223 -0.221 0.000 2.341 72 L HA 0.736 5.076 4.340 -0.000 0.000 0.267 72 L C -0.688 176.279 176.870 0.162 0.000 1.009 72 L CA -1.227 53.607 54.840 -0.010 0.000 0.819 72 L CB 2.376 44.424 42.059 -0.018 0.000 1.323 72 L HN 0.275 nan 8.230 nan 0.000 0.425 73 V N 3.457 123.461 119.914 0.150 0.000 2.444 73 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 73 V C -0.303 175.783 176.094 -0.012 0.000 1.022 73 V CA -0.403 61.940 62.300 0.072 0.000 0.850 73 V CB 1.893 33.758 31.823 0.070 0.000 0.992 73 V HN 0.464 nan 8.190 nan 0.000 0.426 74 L N 4.226 125.386 121.223 -0.105 0.000 2.298 74 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 74 L C -0.116 176.617 176.870 -0.228 0.000 1.013 74 L CA -0.463 54.306 54.840 -0.120 0.000 0.824 74 L CB 1.519 43.523 42.059 -0.092 0.000 1.221 74 L HN 0.557 nan 8.230 nan 0.000 0.418 75 N N 2.441 120.984 118.700 -0.261 0.000 2.420 75 N HA 0.275 5.015 4.740 -0.000 0.000 0.249 75 N C -0.378 175.046 175.510 -0.144 0.000 1.033 75 N CA -0.187 52.639 53.050 -0.372 0.000 0.944 75 N CB 0.988 39.118 38.487 -0.595 0.000 1.113 75 N HN 0.696 nan 8.380 nan 0.000 0.502 76 T N -0.407 114.083 114.554 -0.107 0.000 2.940 76 T HA 0.329 4.678 4.350 -0.000 0.000 0.288 76 T C 1.221 175.921 174.700 0.000 0.000 1.045 76 T CA -0.319 61.773 62.100 -0.012 0.000 1.018 76 T CB 0.770 69.664 68.868 0.044 0.000 1.151 76 T HN 0.325 nan 8.240 nan 0.000 0.529 77 S N -0.198 115.521 115.700 0.031 0.000 2.507 77 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 77 S C 1.002 175.622 174.600 0.034 0.000 0.988 77 S CA 0.322 58.541 58.200 0.032 0.000 0.944 77 S CB -0.538 62.684 63.200 0.037 0.000 0.762 77 S HN 0.763 nan 8.310 nan 0.000 0.526 78 K N 1.125 121.551 120.400 0.042 0.000 2.646 78 K HA 0.468 4.788 4.320 -0.000 0.000 0.206 78 K C 0.418 177.036 176.600 0.030 0.000 1.069 78 K CA 0.103 56.419 56.287 0.048 0.000 1.067 78 K CB 0.883 33.430 32.500 0.079 0.000 0.807 78 K HN 0.462 nan 8.250 nan 0.000 0.482 79 G N 0.870 109.667 108.800 -0.005 0.000 2.353 79 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.615 79 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.615 79 G C -1.495 173.341 174.900 -0.106 0.000 1.280 79 G CA -1.164 43.912 45.100 -0.039 0.000 1.000 79 G HN 0.035 nan 8.290 nan 0.000 0.516 80 L N -0.353 120.790 121.223 -0.133 0.000 2.325 80 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 80 L C 0.138 176.870 176.870 -0.230 0.000 1.054 80 L CA -1.155 53.565 54.840 -0.200 0.000 0.804 80 L CB 1.744 43.697 42.059 -0.176 0.000 1.200 80 L HN 0.443 nan 8.230 nan 0.000 0.436 81 V N 3.939 123.685 119.914 -0.281 0.000 2.531 81 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 81 V C -0.348 175.628 176.094 -0.196 0.000 1.034 81 V CA -0.532 61.559 62.300 -0.349 0.000 0.865 81 V CB 2.043 33.460 31.823 -0.677 0.000 0.995 81 V HN 0.380 nan 8.190 nan 0.000 0.424 82 L N 4.762 125.911 121.223 -0.124 0.000 2.334 82 L HA 0.643 4.982 4.340 -0.000 0.000 0.272 82 L C -0.113 176.769 176.870 0.019 0.000 1.020 82 L CA -0.379 54.451 54.840 -0.017 0.000 0.812 82 L CB 2.009 44.060 42.059 -0.013 0.000 1.264 82 L HN 0.395 nan 8.230 nan 0.000 0.439 83 V N 2.544 122.506 119.914 0.080 0.000 2.313 83 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 83 V C -0.936 175.221 176.094 0.104 0.000 1.017 83 V CA -0.670 61.669 62.300 0.065 0.000 0.823 83 V CB 0.779 32.623 31.823 0.034 0.000 1.010 83 V HN 0.815 nan 8.190 nan 0.000 0.443 84 D N 2.449 122.895 120.400 0.075 0.000 10.770 84 D HA -0.141 4.499 4.640 -0.000 0.000 0.340 84 D C 0.449 176.806 176.300 0.095 0.000 3.132 84 D CA 1.072 55.104 54.000 0.053 0.000 2.696 84 D CB 0.096 40.913 40.800 0.028 0.000 1.209 84 D HN 0.761 nan 8.370 nan 0.000 0.941 85 S N 0.349 116.044 115.700 -0.010 0.000 3.161 85 S HA 0.716 5.185 4.470 -0.000 0.000 0.214 85 S C 0.542 175.116 174.600 -0.042 0.000 1.105 85 S CA 0.519 58.688 58.200 -0.052 0.000 1.369 85 S CB 1.551 64.701 63.200 -0.085 0.000 0.959 85 S HN 0.634 nan 8.310 nan 0.000 0.572 86 S N -1.895 113.758 115.700 -0.078 0.000 2.806 86 S HA 0.451 4.921 4.470 -0.000 0.000 0.306 86 S C 0.105 174.660 174.600 -0.077 0.000 1.167 86 S CA -0.699 57.458 58.200 -0.073 0.000 0.847 86 S CB -0.025 63.197 63.200 0.037 0.000 1.216 86 S HN 0.662 nan 8.310 nan 0.000 0.532 87 W N 1.842 123.159 121.300 0.029 0.000 2.304 87 W HA -0.085 4.575 4.660 -0.000 0.000 0.315 87 W C 0.867 177.405 176.519 0.032 0.000 1.233 87 W CA 1.730 59.093 57.345 0.031 0.000 1.261 87 W CB -0.317 29.165 29.460 0.037 0.000 1.150 87 W HN 0.799 nan 8.180 nan 0.000 0.494 88 D N -4.053 116.501 120.400 0.256 0.000 2.798 88 D HA 0.089 4.729 4.640 -0.000 0.000 0.308 88 D C 0.395 176.753 176.300 0.097 0.000 1.187 88 D CA -0.538 53.561 54.000 0.165 0.000 1.033 88 D CB 0.113 41.006 40.800 0.156 0.000 1.445 88 D HN -0.304 nan 8.370 nan 0.000 0.550 89 D N -0.721 119.726 120.400 0.078 0.000 2.183 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 89 D C 1.499 177.821 176.300 0.037 0.000 0.969 89 D CA 0.910 54.938 54.000 0.047 0.000 0.842 89 D CB 0.175 41.001 40.800 0.043 0.000 0.957 89 D HN 0.420 nan 8.370 nan 0.000 0.484 90 K N 0.846 121.273 120.400 0.045 0.000 2.025 90 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 90 K C 2.320 178.942 176.600 0.036 0.000 1.049 90 K CA 0.638 56.946 56.287 0.034 0.000 0.933 90 K CB -0.074 32.446 32.500 0.033 0.000 0.714 90 K HN 0.053 nan 8.250 nan 0.000 0.438 91 L N 0.490 121.750 121.223 0.062 0.000 2.056 91 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 91 L C 2.493 179.382 176.870 0.033 0.000 1.078 91 L CA 1.462 56.344 54.840 0.070 0.000 0.749 91 L CB -0.575 41.572 42.059 0.146 0.000 0.901 91 L HN 0.276 nan 8.230 nan 0.000 0.433 92 T N -0.531 114.037 114.554 0.023 0.000 2.720 92 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 92 T C 1.924 176.603 174.700 -0.036 0.000 1.037 92 T CA 1.636 63.721 62.100 -0.024 0.000 1.144 92 T CB -0.107 68.747 68.868 -0.022 0.000 0.864 92 T HN 0.228 nan 8.240 nan 0.000 0.444 93 K N 0.821 121.211 120.400 -0.016 0.000 2.057 93 K HA -0.117 4.202 4.320 -0.000 0.000 0.207 93 K C 2.317 178.902 176.600 -0.025 0.000 1.049 93 K CA 1.436 57.711 56.287 -0.020 0.000 0.931 93 K CB -0.054 32.441 32.500 -0.008 0.000 0.714 93 K HN 0.353 nan 8.250 nan 0.000 0.440 94 E N 0.292 120.482 120.200 -0.016 0.000 2.058 94 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 94 E C 1.984 178.563 176.600 -0.035 0.000 0.997 94 E CA 1.198 57.588 56.400 -0.018 0.000 0.801 94 E CB -0.085 29.614 29.700 -0.002 0.000 0.746 94 E HN 0.209 nan 8.360 nan 0.000 0.450 95 L N 1.076 122.270 121.223 -0.050 0.000 2.012 95 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 95 L C 2.010 178.823 176.870 -0.096 0.000 1.073 95 L CA 1.639 56.425 54.840 -0.091 0.000 0.748 95 L CB -0.401 41.557 42.059 -0.169 0.000 0.891 95 L HN 0.151 nan 8.230 nan 0.000 0.431 96 I N -0.338 120.179 120.570 -0.087 0.000 2.127 96 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 96 I C 2.450 178.536 176.117 -0.052 0.000 1.075 96 I CA 1.758 63.014 61.300 -0.072 0.000 1.334 96 I CB -0.469 37.494 38.000 -0.061 0.000 1.040 96 I HN 0.363 nan 8.210 nan 0.000 0.405 97 E N 0.340 120.512 120.200 -0.046 0.000 2.118 97 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 97 E C 2.172 178.740 176.600 -0.053 0.000 0.992 97 E CA 1.512 57.887 56.400 -0.041 0.000 0.804 97 E CB -0.199 29.480 29.700 -0.034 0.000 0.741 97 E HN 0.497 nan 8.360 nan 0.000 0.458 98 M N 1.010 120.574 119.600 -0.061 0.000 2.067 98 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 98 M C 2.506 178.739 176.300 -0.112 0.000 1.069 98 M CA 1.712 56.963 55.300 -0.083 0.000 1.117 98 M CB -0.049 32.506 32.600 -0.074 0.000 1.334 98 M HN 0.160 nan 8.290 nan 0.000 0.407 99 V N -1.379 118.490 119.914 -0.075 0.000 2.427 99 V HA -0.092 4.027 4.120 -0.000 0.000 0.248 99 V C 0.974 177.100 176.094 0.053 0.000 1.051 99 V CA 0.992 63.287 62.300 -0.008 0.000 1.048 99 V CB -1.242 30.620 31.823 0.065 0.000 0.666 99 V HN 0.462 nan 8.190 nan 0.000 0.456 103 K N 0.240 120.477 120.400 -0.272 0.000 2.025 103 K HA 0.002 4.321 4.320 -0.000 0.000 0.207 103 K C 1.108 177.374 176.600 -0.555 0.000 1.049 103 K CA 1.878 57.863 56.287 -0.503 0.000 0.933 103 K CB -0.068 31.921 32.500 -0.853 0.000 0.714 103 K HN 0.111 nan 8.250 nan 0.000 0.438 104 F N 1.419 121.289 119.950 -0.133 0.000 2.765 104 F HA 0.191 4.719 4.527 0.001 0.000 0.302 104 F C 0.134 175.896 175.800 -0.063 0.000 1.111 104 F CA -0.054 57.885 58.000 -0.102 0.000 1.359 104 F CB 0.288 39.212 39.000 -0.127 0.000 1.097 104 F HN 0.022 nan 8.300 nan 0.000 0.577 105 Q N 0.994 120.827 119.800 0.055 0.000 2.435 105 Q HA -0.237 4.103 4.340 -0.000 0.000 0.312 105 Q C -0.478 175.553 176.000 0.051 0.000 1.333 105 Q CA 0.980 56.802 55.803 0.032 0.000 0.883 105 Q CB -1.690 27.058 28.738 0.017 0.000 1.170 105 Q HN 0.509 nan 8.270 nan 0.000 0.443 106 K N -0.398 120.040 120.400 0.063 0.000 2.495 106 K HA 0.634 4.954 4.320 -0.000 0.000 0.268 106 K C 0.106 176.717 176.600 0.019 0.000 1.008 106 K CA -1.024 55.286 56.287 0.039 0.000 0.882 106 K CB 1.792 34.314 32.500 0.037 0.000 1.443 106 K HN 0.224 nan 8.250 nan 0.000 0.447 110 T N -0.788 113.722 114.554 -0.073 0.000 3.039 110 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 110 T C 0.208 174.891 174.700 -0.029 0.000 1.052 110 T CA 0.838 62.917 62.100 -0.036 0.000 1.125 110 T CB 0.386 69.252 68.868 -0.003 0.000 0.908 110 T HN 0.597 nan 8.240 nan 0.000 0.473 111 D N -0.404 119.944 120.400 -0.087 0.000 2.661 111 D HA 0.682 5.322 4.640 -0.000 0.000 0.228 111 D C -1.677 174.589 176.300 -0.055 0.000 1.183 111 D CA -0.523 53.462 54.000 -0.024 0.000 0.844 111 D CB 2.726 43.571 40.800 0.075 0.000 1.555 111 D HN 0.071 nan 8.370 nan 0.000 0.453 112 V N 1.504 121.436 119.914 0.031 0.000 2.686 112 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 112 V C -0.645 175.514 176.094 0.108 0.000 1.065 112 V CA -0.684 61.630 62.300 0.022 0.000 0.894 112 V CB 1.854 33.666 31.823 -0.019 0.000 1.004 112 V HN 0.486 nan 8.190 nan 0.000 0.424 113 I N 5.369 125.999 120.570 0.101 0.000 2.321 113 I HA 0.392 4.561 4.170 -0.000 0.000 0.291 113 I C -0.572 175.590 176.117 0.075 0.000 0.998 113 I CA -0.490 60.889 61.300 0.131 0.000 1.227 113 I CB 1.334 39.408 38.000 0.124 0.000 1.368 113 I HN 0.339 nan 8.210 nan 0.000 0.466 114 I N 6.159 126.765 120.570 0.060 0.000 2.312 114 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 114 I C 1.570 177.711 176.117 0.040 0.000 1.031 114 I CA -0.021 61.285 61.300 0.010 0.000 1.293 114 I CB 1.102 39.083 38.000 -0.032 0.000 1.403 114 I HN 0.651 nan 8.210 nan 0.000 0.484 115 T N 2.689 117.283 114.554 0.067 0.000 3.043 115 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 115 T C 0.564 175.389 174.700 0.208 0.000 1.094 115 T CA 0.825 63.006 62.100 0.134 0.000 1.127 115 T CB -0.074 68.886 68.868 0.152 0.000 0.905 115 T HN 0.740 nan 8.240 nan 0.000 0.490 116 H N -1.940 117.094 119.070 -0.059 0.000 2.935 116 H HA 0.546 5.101 4.556 -0.001 0.000 0.297 116 H C -0.835 174.432 175.328 -0.102 0.000 1.423 116 H CA -0.610 55.382 56.048 -0.094 0.000 1.161 116 H CB 1.062 30.744 29.762 -0.133 0.000 1.841 116 H HN 0.039 nan 8.280 nan 0.000 0.506 117 A N 1.361 124.109 122.820 -0.119 0.000 2.648 117 A HA 0.170 4.490 4.320 -0.000 0.000 0.269 117 A C -0.195 177.390 177.584 0.002 0.000 1.392 117 A CA -0.150 51.822 52.037 -0.107 0.000 1.019 117 A CB -1.341 17.677 19.000 0.030 0.000 1.009 117 A HN 0.596 nan 8.150 nan 0.000 0.565 118 H N -1.984 116.882 119.070 -0.339 0.000 2.533 118 H HA 0.453 5.009 4.556 -0.000 0.000 0.343 118 H C 1.526 176.689 175.328 -0.275 0.000 1.160 118 H CA -0.583 55.373 56.048 -0.154 0.000 1.218 118 H CB 1.845 31.616 29.762 0.016 0.000 1.566 118 H HN 0.292 nan 8.280 nan 0.000 0.522 119 A N 1.728 124.589 122.820 0.068 0.000 1.915 119 A HA -0.298 4.021 4.320 -0.000 0.000 0.220 119 A C 1.904 179.378 177.584 -0.183 0.000 1.198 119 A CA 2.298 54.359 52.037 0.040 0.000 0.647 119 A CB -0.653 18.540 19.000 0.322 0.000 0.825 119 A HN 0.947 nan 8.150 nan 0.000 0.456 120 D N -1.099 119.048 120.400 -0.422 0.000 2.354 120 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 120 D C 1.517 177.469 176.300 -0.580 0.000 0.970 120 D CA 1.464 54.849 54.000 -1.026 0.000 0.905 120 D CB -0.658 39.299 40.800 -1.405 0.000 0.903 120 D HN 0.427 nan 8.370 nan 0.000 0.508 121 C N -0.519 118.519 119.300 -0.436 0.000 2.553 121 C HA 0.380 4.840 4.460 -0.000 0.000 0.447 121 C C 2.059 176.868 174.990 -0.302 0.000 1.351 121 C CA -0.452 58.357 59.018 -0.349 0.000 2.354 121 C CB 0.108 27.566 27.740 -0.470 0.000 2.905 121 C HN 0.319 nan 8.230 nan 0.000 0.554 122 I N 1.121 121.453 120.570 -0.395 0.000 4.025 122 I HA 0.207 4.377 4.170 -0.000 0.000 0.336 122 I C 1.971 177.799 176.117 -0.481 0.000 1.390 122 I CA 0.502 61.547 61.300 -0.424 0.000 1.099 122 I CB -0.151 37.528 38.000 -0.534 0.000 1.049 122 I HN 0.356 nan 8.210 nan 0.000 0.394 123 G N 0.806 109.405 108.800 -0.335 0.000 2.503 123 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 123 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 123 G C 1.273 176.159 174.900 -0.023 0.000 1.131 123 G CA 0.848 45.875 45.100 -0.121 0.000 0.756 123 G HN 0.525 nan 8.290 nan 0.000 0.572 124 G N -0.305 108.462 108.800 -0.056 0.000 3.959 124 G HA2 0.339 4.299 3.960 -0.000 0.000 0.298 124 G HA3 0.339 4.299 3.960 -0.000 0.000 0.298 124 G C 1.008 175.890 174.900 -0.031 0.000 1.211 124 G CA -0.086 45.005 45.100 -0.016 0.000 1.001 124 G HN 0.255 nan 8.290 nan 0.000 0.561 125 I N 0.192 120.734 120.570 -0.047 0.000 2.264 125 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 125 I C 2.399 178.511 176.117 -0.007 0.000 1.111 125 I CA 1.411 62.688 61.300 -0.040 0.000 1.382 125 I CB 0.210 38.183 38.000 -0.045 0.000 1.060 125 I HN 0.112 nan 8.210 nan 0.000 0.418 126 K N -0.016 120.396 120.400 0.021 0.000 2.097 126 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 126 K C 1.912 178.516 176.600 0.006 0.000 1.049 126 K CA 2.011 58.312 56.287 0.022 0.000 0.933 126 K CB -0.467 32.057 32.500 0.039 0.000 0.717 126 K HN 0.388 nan 8.250 nan 0.000 0.442 127 T N 2.370 116.925 114.554 0.002 0.000 2.777 127 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 127 T C 1.979 176.668 174.700 -0.018 0.000 1.040 127 T CA 1.237 63.333 62.100 -0.007 0.000 1.141 127 T CB -0.104 68.758 68.868 -0.009 0.000 0.868 127 T HN 0.161 nan 8.240 nan 0.000 0.444 128 L N 0.604 121.812 121.223 -0.026 0.000 2.017 128 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 128 L C 2.627 179.477 176.870 -0.032 0.000 1.073 128 L CA 1.484 56.303 54.840 -0.036 0.000 0.745 128 L CB -0.594 41.436 42.059 -0.048 0.000 0.894 128 L HN 0.235 nan 8.230 nan 0.000 0.432 129 K N 0.513 120.897 120.400 -0.026 0.000 2.147 129 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 129 K C 1.832 178.423 176.600 -0.016 0.000 1.049 129 K CA 1.623 57.897 56.287 -0.023 0.000 0.936 129 K CB -0.160 32.330 32.500 -0.016 0.000 0.722 129 K HN 0.542 nan 8.250 nan 0.000 0.446 130 E N 1.073 121.266 120.200 -0.012 0.000 2.482 130 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 130 E C 0.572 177.166 176.600 -0.011 0.000 1.047 130 E CA 0.189 56.583 56.400 -0.009 0.000 0.869 130 E CB 0.170 29.867 29.700 -0.005 0.000 0.836 130 E HN 0.159 nan 8.360 nan 0.000 0.520 134 I N 1.848 122.398 120.570 -0.034 0.000 2.352 134 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 134 I C 0.248 176.324 176.117 -0.069 0.000 1.036 134 I CA -0.412 60.861 61.300 -0.044 0.000 1.336 134 I CB 1.296 39.267 38.000 -0.049 0.000 1.407 134 I HN -0.140 nan 8.210 nan 0.000 0.497 135 K N 5.879 126.227 120.400 -0.086 0.000 2.349 135 K HA 0.373 4.693 4.320 -0.000 0.000 0.289 135 K C -0.038 176.395 176.600 -0.278 0.000 1.064 135 K CA -0.283 55.886 56.287 -0.197 0.000 0.947 135 K CB 0.843 33.203 32.500 -0.232 0.000 1.007 135 K HN 0.697 nan 8.250 nan 0.000 0.478 136 A N 5.396 128.072 122.820 -0.241 0.000 2.621 136 A HA 0.146 4.466 4.320 -0.000 0.000 0.329 136 A C -0.479 176.998 177.584 -0.179 0.000 1.458 136 A CA -0.703 51.236 52.037 -0.162 0.000 1.052 136 A CB -0.073 18.871 19.000 -0.094 0.000 1.142 136 A HN 0.644 nan 8.150 nan 0.000 0.523 137 H N 1.545 120.631 119.070 0.026 0.000 2.732 137 H HA 0.469 5.024 4.556 -0.001 0.000 0.351 137 H C 0.568 175.910 175.328 0.022 0.000 1.090 137 H CA 1.188 57.259 56.048 0.039 0.000 1.431 137 H CB 1.294 31.103 29.762 0.078 0.000 1.447 137 H HN 0.827 nan 8.280 nan 0.000 0.582 138 S N 0.739 116.519 115.700 0.132 0.000 2.615 138 S HA 0.228 4.698 4.470 -0.000 0.000 0.268 138 S C -0.262 174.361 174.600 0.039 0.000 1.146 138 S CA -0.774 57.465 58.200 0.064 0.000 0.818 138 S CB 1.014 64.224 63.200 0.016 0.000 1.111 138 S HN 0.686 nan 8.310 nan 0.000 0.465 139 T N -0.573 113.979 114.554 -0.004 0.000 2.828 139 T HA 0.666 5.015 4.350 -0.000 0.000 0.290 139 T C 1.691 176.359 174.700 -0.054 0.000 1.019 139 T CA -0.206 61.866 62.100 -0.047 0.000 1.031 139 T CB 0.553 69.340 68.868 -0.136 0.000 1.001 139 T HN 1.517 nan 8.240 nan 0.000 0.531 140 A N 0.710 123.491 122.820 -0.065 0.000 1.933 140 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 140 A C 2.141 179.684 177.584 -0.069 0.000 1.175 140 A CA 1.440 53.445 52.037 -0.054 0.000 0.628 140 A CB -1.003 17.967 19.000 -0.051 0.000 0.814 140 A HN 0.819 nan 8.150 nan 0.000 0.444 141 L N -0.236 120.917 121.223 -0.117 0.000 2.046 141 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 141 L C 2.433 179.254 176.870 -0.082 0.000 1.077 141 L CA 2.804 57.571 54.840 -0.122 0.000 0.747 141 L CB -1.080 40.849 42.059 -0.217 0.000 0.896 141 L HN 0.352 nan 8.230 nan 0.000 0.432 142 T N -0.148 114.356 114.554 -0.083 0.000 2.788 142 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 142 T C 1.907 176.594 174.700 -0.022 0.000 1.044 142 T CA 1.265 63.339 62.100 -0.045 0.000 1.139 142 T CB -0.491 68.354 68.868 -0.037 0.000 0.867 142 T HN 0.543 nan 8.240 nan 0.000 0.454 143 A N 2.143 124.949 122.820 -0.023 0.000 1.902 143 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 143 A C 2.234 179.822 177.584 0.006 0.000 1.181 143 A CA 1.947 53.980 52.037 -0.007 0.000 0.623 143 A CB -0.567 18.427 19.000 -0.010 0.000 0.818 143 A HN 0.785 nan 8.150 nan 0.000 0.443 144 E N -0.051 120.147 120.200 -0.003 0.000 2.107 144 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 144 E C 1.846 178.461 176.600 0.025 0.000 0.982 144 E CA 1.021 57.425 56.400 0.007 0.000 0.809 144 E CB -0.475 29.222 29.700 -0.005 0.000 0.756 144 E HN 0.562 nan 8.360 nan 0.000 0.459 145 L N 0.837 122.076 121.223 0.026 0.000 2.141 145 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 145 L C 2.744 179.673 176.870 0.098 0.000 1.094 145 L CA 0.829 55.703 54.840 0.055 0.000 0.763 145 L CB -0.478 41.611 42.059 0.049 0.000 0.908 145 L HN 0.277 nan 8.230 nan 0.000 0.437 146 A N 0.589 123.465 122.820 0.093 0.000 1.873 146 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 146 A C 2.407 180.095 177.584 0.173 0.000 1.186 146 A CA 1.958 54.093 52.037 0.164 0.000 0.616 146 A CB -0.445 18.608 19.000 0.087 0.000 0.823 146 A HN 0.340 nan 8.150 nan 0.000 0.442 147 K N 0.075 120.531 120.400 0.094 0.000 2.020 147 K HA -0.232 4.087 4.320 -0.000 0.000 0.212 147 K C 2.131 178.758 176.600 0.046 0.000 1.050 147 K CA 2.012 58.337 56.287 0.063 0.000 0.929 147 K CB -0.254 32.268 32.500 0.037 0.000 0.714 147 K HN 0.400 nan 8.250 nan 0.000 0.443 148 K N 0.095 120.524 120.400 0.048 0.000 2.280 148 K HA -0.105 4.214 4.320 -0.000 0.000 0.202 148 K C 0.619 177.235 176.600 0.028 0.000 1.047 148 K CA 1.227 57.535 56.287 0.035 0.000 0.942 148 K CB 0.053 32.578 32.500 0.041 0.000 0.739 148 K HN 0.214 nan 8.250 nan 0.000 0.457 149 N N 0.535 119.267 118.700 0.053 0.000 2.251 149 N HA 0.086 4.826 4.740 -0.000 0.000 0.217 149 N C 0.074 175.448 175.510 -0.226 0.000 1.124 149 N CA 0.782 53.829 53.050 -0.005 0.000 0.843 149 N CB 0.925 39.514 38.487 0.170 0.000 1.024 149 N HN 0.385 nan 8.380 nan 0.000 0.501 168 E N 1.949 122.258 120.200 0.182 0.000 2.404 168 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 168 E C -0.467 176.180 176.600 0.079 0.000 1.074 168 E CA -0.354 56.100 56.400 0.090 0.000 0.917 168 E CB 0.696 30.432 29.700 0.060 0.000 0.965 168 E HN 0.517 nan 8.360 nan 0.000 0.433 169 E N 3.225 123.451 120.200 0.044 0.000 2.214 169 E HA 0.390 4.740 4.350 -0.000 0.000 0.274 169 E C -2.362 174.238 176.600 -0.001 0.000 0.977 169 E CA -2.132 54.283 56.400 0.026 0.000 0.827 169 E CB 1.089 30.804 29.700 0.025 0.000 1.130 169 E HN 0.166 nan 8.360 nan 0.000 0.394 170 P HA 0.013 nan 4.420 nan 0.000 0.277 170 P C 0.853 178.137 177.300 -0.027 0.000 1.276 170 P CA -0.401 62.679 63.100 -0.032 0.000 0.788 170 P CB 0.966 32.646 31.700 -0.034 0.000 1.114 171 L N -1.087 120.111 121.223 -0.042 0.000 2.127 171 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 171 L C 1.790 178.661 176.870 0.002 0.000 1.089 171 L CA 1.507 56.330 54.840 -0.027 0.000 0.757 171 L CB -1.395 40.633 42.059 -0.051 0.000 0.899 171 L HN 0.753 nan 8.230 nan 0.000 0.434 172 G N 0.616 109.422 108.800 0.011 0.000 2.249 172 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 172 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 172 G C 0.493 175.407 174.900 0.023 0.000 1.036 172 G CA 0.666 45.772 45.100 0.008 0.000 0.824 172 G HN 0.615 nan 8.290 nan 0.000 0.504 173 D N -0.674 119.762 120.400 0.060 0.000 2.327 173 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 173 D C 1.496 177.837 176.300 0.069 0.000 0.989 173 D CA -0.058 53.987 54.000 0.076 0.000 0.873 173 D CB -0.180 40.701 40.800 0.134 0.000 0.955 173 D HN 0.505 nan 8.370 nan 0.000 0.515 174 L N 1.601 122.868 121.223 0.074 0.000 2.455 174 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 174 L C 0.915 177.804 176.870 0.032 0.000 1.174 174 L CA -0.092 54.783 54.840 0.058 0.000 0.869 174 L CB 0.481 42.582 42.059 0.070 0.000 1.130 174 L HN -0.054 nan 8.230 nan 0.000 0.474 175 Q N 1.411 121.236 119.800 0.041 0.000 2.199 175 Q HA 0.259 4.599 4.340 -0.000 0.000 0.205 175 Q C 1.243 177.285 176.000 0.070 0.000 1.001 175 Q CA -0.469 55.356 55.803 0.036 0.000 1.019 175 Q CB 0.505 29.267 28.738 0.040 0.000 1.132 175 Q HN 0.581 nan 8.270 nan 0.000 0.530 176 T N -0.303 114.304 114.554 0.087 0.000 2.699 176 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 176 T C 0.647 175.500 174.700 0.255 0.000 1.036 176 T CA 1.018 63.218 62.100 0.166 0.000 1.147 176 T CB 0.081 69.054 68.868 0.174 0.000 0.862 176 T HN 0.230 nan 8.240 nan 0.000 0.446 177 V N 1.847 121.882 119.914 0.202 0.000 2.409 177 V HA 0.427 4.546 4.120 -0.000 0.000 0.290 177 V C -0.542 175.628 176.094 0.127 0.000 1.017 177 V CA -0.669 61.755 62.300 0.206 0.000 0.841 177 V CB 1.802 33.708 31.823 0.138 0.000 1.003 177 V HN 0.174 nan 8.190 nan 0.000 0.426 178 T N 4.302 118.935 114.554 0.130 0.000 2.881 178 T HA 0.459 4.808 4.350 -0.000 0.000 0.290 178 T C -0.508 174.233 174.700 0.068 0.000 1.000 178 T CA -0.612 61.533 62.100 0.076 0.000 0.978 178 T CB 1.209 70.112 68.868 0.058 0.000 0.997 178 T HN 0.648 nan 8.240 nan 0.000 0.443 179 N N 2.432 121.148 118.700 0.026 0.000 2.417 179 N HA 0.620 5.360 4.740 -0.000 0.000 0.274 179 N C -1.115 174.351 175.510 -0.073 0.000 0.987 179 N CA -0.616 52.440 53.050 0.010 0.000 0.912 179 N CB 1.409 39.906 38.487 0.017 0.000 1.177 179 N HN 0.374 nan 8.380 nan 0.000 0.490 180 L N 1.622 122.775 121.223 -0.117 0.000 2.346 180 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 180 L C -0.253 176.377 176.870 -0.399 0.000 1.007 180 L CA -0.821 53.819 54.840 -0.332 0.000 0.818 180 L CB 1.931 43.746 42.059 -0.407 0.000 1.284 180 L HN 0.390 nan 8.230 nan 0.000 0.424 181 K N 2.193 122.258 120.400 -0.558 0.000 2.426 181 K HA 0.565 4.885 4.320 -0.000 0.000 0.254 181 K C -1.793 174.490 176.600 -0.528 0.000 0.936 181 K CA -0.422 55.638 56.287 -0.378 0.000 0.801 181 K CB 1.189 33.580 32.500 -0.181 0.000 1.139 181 K HN 0.319 nan 8.250 nan 0.000 0.424 182 F N 3.839 123.787 119.950 -0.004 0.000 2.366 182 F HA 0.378 4.905 4.527 0.000 0.000 0.366 182 F C 1.076 176.876 175.800 0.000 0.000 1.096 182 F CA 0.158 58.158 58.000 -0.001 0.000 1.060 182 F CB 1.469 40.469 39.000 -0.001 0.000 1.282 182 F HN 0.933 nan 8.300 nan 0.000 0.450 183 G N 3.350 112.226 108.800 0.127 0.000 2.574 183 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.301 183 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.301 183 G C 0.809 175.741 174.900 0.052 0.000 1.166 183 G CA 0.837 45.984 45.100 0.079 0.000 0.971 183 G HN 0.641 nan 8.290 nan 0.000 0.542 184 N N -0.096 118.637 118.700 0.056 0.000 2.205 184 N HA 0.340 5.080 4.740 -0.000 0.000 0.201 184 N C 0.777 176.313 175.510 0.044 0.000 1.128 184 N CA 0.560 53.629 53.050 0.033 0.000 0.867 184 N CB 0.080 38.580 38.487 0.022 0.000 0.996 184 N HN 0.543 nan 8.380 nan 0.000 0.503 185 M N 1.549 121.205 119.600 0.094 0.000 2.105 185 M HA 0.255 4.735 4.480 -0.000 0.000 0.350 185 M C -0.914 175.459 176.300 0.121 0.000 1.308 185 M CA -0.117 55.262 55.300 0.131 0.000 1.108 185 M CB 0.347 33.055 32.600 0.181 0.000 1.622 185 M HN -0.137 nan 8.290 nan 0.000 0.468 186 K N 3.929 124.369 120.400 0.066 0.000 2.172 186 K HA 0.680 5.000 4.320 -0.000 0.000 0.276 186 K C -1.272 175.373 176.600 0.074 0.000 1.013 186 K CA -0.758 55.550 56.287 0.036 0.000 0.913 186 K CB 1.468 33.965 32.500 -0.005 0.000 1.055 186 K HN 0.513 nan 8.250 nan 0.000 0.461 187 V N 2.130 122.096 119.914 0.086 0.000 2.686 187 V HA 0.264 4.383 4.120 -0.000 0.000 0.306 187 V C -0.787 175.383 176.094 0.127 0.000 1.065 187 V CA -0.852 61.525 62.300 0.128 0.000 0.894 187 V CB 1.836 33.795 31.823 0.226 0.000 1.004 187 V HN 0.815 nan 8.190 nan 0.000 0.424 188 E N 2.580 122.892 120.200 0.188 0.000 2.210 188 E HA 0.647 4.997 4.350 -0.000 0.000 0.266 188 E C -0.682 176.072 176.600 0.256 0.000 0.883 188 E CA -0.469 56.068 56.400 0.229 0.000 0.761 188 E CB 2.002 31.902 29.700 0.333 0.000 1.156 188 E HN 0.838 nan 8.360 nan 0.000 0.412 189 T N 1.410 116.100 114.554 0.227 0.000 2.859 189 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 189 T C -0.780 174.131 174.700 0.351 0.000 1.005 189 T CA -0.717 61.532 62.100 0.249 0.000 1.025 189 T CB 0.839 69.810 68.868 0.172 0.000 0.977 189 T HN 0.341 nan 8.240 nan 0.000 0.458 190 F N 3.557 123.609 119.950 0.169 0.000 2.557 190 F HA 0.530 5.057 4.527 -0.001 0.000 0.316 190 F C -1.899 173.996 175.800 0.158 0.000 1.141 190 F CA -2.172 55.922 58.000 0.156 0.000 0.922 190 F CB 1.671 40.781 39.000 0.182 0.000 1.194 190 F HN 0.780 nan 8.300 nan 0.000 0.443 191 Y N 9.517 129.524 120.300 -0.488 0.000 2.454 191 Y HA 0.467 5.016 4.550 -0.001 0.000 0.345 191 Y C -1.940 173.335 175.900 -1.042 0.000 0.970 191 Y CA -2.831 54.941 58.100 -0.546 0.000 1.204 191 Y CB 1.087 39.386 38.460 -0.268 0.000 1.122 191 Y HN 0.450 nan 8.280 nan 0.000 0.514 192 P HA 0.258 nan 4.420 nan 0.000 0.251 192 P C 0.189 176.955 177.300 -0.889 0.000 1.223 192 P CA 1.159 63.568 63.100 -1.151 0.000 0.796 192 P CB 0.677 32.003 31.700 -0.624 0.000 1.068 193 G N 0.164 108.098 108.800 -1.444 0.000 2.353 193 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.615 193 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.615 193 G C -1.414 173.102 174.900 -0.640 0.000 1.280 193 G CA -1.008 43.512 45.100 -0.967 0.000 1.000 193 G HN 0.073 nan 8.290 nan 0.000 0.516 194 K N 0.041 120.244 120.400 -0.328 0.000 2.295 194 K HA 0.566 4.886 4.320 -0.000 0.000 0.270 194 K C 0.961 177.432 176.600 -0.215 0.000 1.011 194 K CA 0.398 56.514 56.287 -0.284 0.000 0.953 194 K CB 1.377 33.545 32.500 -0.554 0.000 0.956 194 K HN 1.125 nan 8.250 nan 0.000 0.477 195 G N 0.216 108.857 108.800 -0.266 0.000 3.454 195 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.162 195 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.162 195 G C 0.511 174.892 174.900 -0.865 0.000 1.223 195 G CA -0.139 44.625 45.100 -0.560 0.000 1.394 195 G HN 0.722 nan 8.290 nan 0.000 0.709 196 H N 1.195 119.291 119.070 -1.624 0.000 2.353 196 H HA 0.081 4.637 4.556 -0.000 0.000 0.298 196 H C 1.281 176.317 175.328 -0.487 0.000 1.103 196 H CA 2.611 57.889 56.048 -1.283 0.000 1.293 196 H CB -0.116 29.075 29.762 -0.951 0.000 1.372 196 H HN 0.590 nan 8.280 nan 0.000 0.501 197 T N -3.513 110.788 114.554 -0.421 0.000 2.865 197 T HA 0.174 4.524 4.350 -0.000 0.000 0.294 197 T C 0.912 175.574 174.700 -0.064 0.000 1.119 197 T CA -0.370 61.593 62.100 -0.228 0.000 1.007 197 T CB 1.754 70.448 68.868 -0.290 0.000 1.225 197 T HN 0.341 nan 8.240 nan 0.000 0.515 198 E N 0.246 120.477 120.200 0.052 0.000 2.204 198 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 198 E C 0.986 177.564 176.600 -0.037 0.000 0.989 198 E CA 1.666 58.010 56.400 -0.093 0.000 0.824 198 E CB -0.021 29.667 29.700 -0.020 0.000 0.756 198 E HN 0.743 nan 8.360 nan 0.000 0.477 199 D N 0.221 120.610 120.400 -0.018 0.000 2.398 199 D HA -0.095 4.545 4.640 -0.000 0.000 0.210 199 D C -0.081 176.269 176.300 0.084 0.000 1.094 199 D CA -0.345 53.642 54.000 -0.021 0.000 0.839 199 D CB -0.913 39.840 40.800 -0.078 0.000 0.963 199 D HN 0.274 nan 8.370 nan 0.000 0.506 200 N N 1.756 120.479 118.700 0.039 0.000 2.357 200 N HA 0.028 4.767 4.740 -0.000 0.000 0.257 200 N C 0.469 176.020 175.510 0.070 0.000 1.250 200 N CA 0.013 53.055 53.050 -0.013 0.000 0.862 200 N CB 0.751 39.124 38.487 -0.191 0.000 1.066 200 N HN 0.310 nan 8.380 nan 0.000 0.468 201 I N -1.860 118.749 120.570 0.066 0.000 2.957 201 I HA 0.675 4.844 4.170 -0.000 0.000 0.310 201 I C -0.197 175.957 176.117 0.061 0.000 1.063 201 I CA -1.397 59.948 61.300 0.075 0.000 1.033 201 I CB 1.914 39.988 38.000 0.124 0.000 1.230 201 I HN 0.403 nan 8.210 nan 0.000 0.447 202 V N 1.684 121.660 119.914 0.104 0.000 3.019 202 V HA 0.797 4.917 4.120 -0.000 0.000 0.317 202 V C -0.443 175.775 176.094 0.206 0.000 1.094 202 V CA -0.683 61.709 62.300 0.153 0.000 1.000 202 V CB 1.643 33.592 31.823 0.210 0.000 1.060 202 V HN 0.647 nan 8.190 nan 0.000 0.443 203 V N 2.475 122.495 119.914 0.177 0.000 2.604 203 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 203 V C -0.889 175.328 176.094 0.205 0.000 1.043 203 V CA -0.370 62.042 62.300 0.186 0.000 0.888 203 V CB 1.892 33.791 31.823 0.127 0.000 0.995 203 V HN 1.073 nan 8.190 nan 0.000 0.429 204 W N 6.230 127.500 121.300 -0.049 0.000 2.656 204 W HA 0.720 5.380 4.660 -0.000 0.000 0.327 204 W C -1.936 174.549 176.519 -0.057 0.000 1.041 204 W CA -0.636 56.604 57.345 -0.176 0.000 1.229 204 W CB 1.677 30.866 29.460 -0.452 0.000 1.397 204 W HN 0.473 nan 8.180 nan 0.000 0.479 210 Q N -0.298 119.291 119.800 -0.352 0.000 2.435 210 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 210 Q C -0.035 175.550 176.000 -0.692 0.000 0.956 210 Q CA 0.919 56.419 55.803 -0.506 0.000 0.917 210 Q CB 0.028 28.378 28.738 -0.646 0.000 0.997 210 Q HN 0.479 nan 8.270 nan 0.000 0.497 216 I N 1.052 121.237 120.570 -0.642 0.000 2.336 216 I HA 0.392 4.561 4.170 -0.000 0.000 0.292 216 I C -0.528 175.460 176.117 -0.216 0.000 0.991 216 I CA -0.960 60.166 61.300 -0.289 0.000 1.227 216 I CB 1.557 39.434 38.000 -0.205 0.000 1.366 216 I HN -0.038 nan 8.210 nan 0.000 0.466 217 L N 8.205 129.450 121.223 0.036 0.000 2.313 217 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 217 L C -0.711 176.207 176.870 0.080 0.000 1.013 217 L CA -0.384 54.554 54.840 0.164 0.000 0.816 217 L CB 1.658 43.872 42.059 0.259 0.000 1.236 217 L HN 0.280 nan 8.230 nan 0.000 0.419 218 V N 6.187 126.145 119.914 0.074 0.000 2.353 218 V HA 0.335 4.455 4.120 -0.000 0.000 0.264 218 V C 1.209 177.341 176.094 0.064 0.000 1.049 218 V CA 0.332 62.659 62.300 0.045 0.000 0.896 218 V CB 0.532 32.375 31.823 0.033 0.000 1.025 218 V HN 0.985 nan 8.190 nan 0.000 0.475 219 G N 3.187 112.018 108.800 0.050 0.000 2.494 219 G HA2 0.410 4.369 3.960 -0.000 0.000 0.216 219 G HA3 0.410 4.369 3.960 -0.000 0.000 0.216 219 G C 0.857 175.765 174.900 0.012 0.000 1.140 219 G CA 0.621 45.753 45.100 0.053 0.000 0.801 219 G HN 1.326 nan 8.290 nan 0.000 0.536 223 V N 2.359 122.356 119.914 0.139 0.000 2.448 223 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 223 V C -0.326 175.784 176.094 0.026 0.000 1.025 223 V CA -0.789 61.573 62.300 0.103 0.000 0.859 223 V CB 1.661 33.526 31.823 0.069 0.000 0.988 223 V HN -0.034 nan 8.190 nan 0.000 0.431 224 K N 2.349 122.760 120.400 0.019 0.000 2.098 224 K HA 0.530 4.850 4.320 -0.000 0.000 0.258 224 K C 0.420 177.043 176.600 0.039 0.000 0.973 224 K CA -0.288 55.983 56.287 -0.026 0.000 0.898 224 K CB 1.794 34.275 32.500 -0.032 0.000 1.057 224 K HN 0.828 nan 8.250 nan 0.000 0.447 225 S N -0.345 115.340 115.700 -0.026 0.000 2.600 225 S HA -0.003 4.467 4.470 -0.000 0.000 0.265 225 S C 1.418 176.046 174.600 0.046 0.000 1.325 225 S CA -0.085 58.118 58.200 0.006 0.000 1.002 225 S CB 0.900 64.080 63.200 -0.033 0.000 0.921 225 S HN 0.602 nan 8.310 nan 0.000 0.554 226 T N 0.822 115.342 114.554 -0.057 0.000 2.737 226 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 226 T C 1.755 176.310 174.700 -0.242 0.000 1.040 226 T CA 2.149 64.107 62.100 -0.237 0.000 1.142 226 T CB -1.004 67.770 68.868 -0.156 0.000 0.861 226 T HN 0.906 nan 8.240 nan 0.000 0.456 227 S N -0.116 115.544 115.700 -0.067 0.000 2.556 227 S HA 0.585 5.055 4.470 -0.000 0.000 0.216 227 S C 0.711 175.351 174.600 0.066 0.000 0.970 227 S CA 0.046 58.238 58.200 -0.014 0.000 0.912 227 S CB 0.017 63.221 63.200 0.006 0.000 0.790 227 S HN 0.571 nan 8.310 nan 0.000 0.504 228 A N 1.845 124.739 122.820 0.122 0.000 2.409 228 A HA 0.561 4.881 4.320 -0.000 0.000 0.262 228 A C 0.878 178.578 177.584 0.194 0.000 1.113 228 A CA -0.570 51.560 52.037 0.156 0.000 0.790 228 A CB 0.387 19.463 19.000 0.127 0.000 1.046 228 A HN 0.308 nan 8.150 nan 0.000 0.496 229 K N 1.238 121.711 120.400 0.121 0.000 2.402 229 K HA 0.160 4.480 4.320 -0.000 0.000 0.204 229 K C -0.518 176.107 176.600 0.041 0.000 1.056 229 K CA 0.039 56.377 56.287 0.085 0.000 1.069 229 K CB 0.718 33.261 32.500 0.072 0.000 0.888 229 K HN 0.726 nan 8.250 nan 0.000 0.546 230 D N 0.808 121.247 120.400 0.065 0.000 2.256 230 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 230 D C 0.853 177.200 176.300 0.078 0.000 1.042 230 D CA -0.387 53.654 54.000 0.068 0.000 0.841 230 D CB 1.946 42.805 40.800 0.100 0.000 1.223 230 D HN -0.151 nan 8.370 nan 0.000 0.470 231 L N 2.477 123.740 121.223 0.068 0.000 2.395 231 L HA 0.172 4.511 4.340 -0.000 0.000 0.218 231 L C 1.573 178.628 176.870 0.308 0.000 1.130 231 L CA 0.766 55.676 54.840 0.116 0.000 0.826 231 L CB -0.510 41.570 42.059 0.036 0.000 0.941 231 L HN 0.740 nan 8.230 nan 0.000 0.451 232 G N 0.257 109.213 108.800 0.260 0.000 2.482 232 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 232 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 232 G C -0.353 174.719 174.900 0.286 0.000 1.271 232 G CA -0.303 44.982 45.100 0.309 0.000 0.944 232 G HN 0.200 nan 8.290 nan 0.000 0.568 233 N N 0.764 119.649 118.700 0.308 0.000 2.431 233 N HA 0.269 5.009 4.740 -0.000 0.000 0.265 233 N C 1.271 176.882 175.510 0.168 0.000 1.184 233 N CA 0.673 53.843 53.050 0.199 0.000 0.943 233 N CB 1.137 39.723 38.487 0.165 0.000 1.080 233 N HN 1.489 nan 8.380 nan 0.000 0.477 234 V N 1.583 121.575 119.914 0.129 0.000 3.276 234 V HA 0.396 4.516 4.120 -0.000 0.000 0.319 234 V C 1.631 177.738 176.094 0.021 0.000 1.427 234 V CA 0.333 62.696 62.300 0.106 0.000 1.102 234 V CB -0.310 31.611 31.823 0.162 0.000 1.020 234 V HN 0.532 nan 8.190 nan 0.000 0.456 235 A N 0.702 123.530 122.820 0.013 0.000 1.969 235 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 235 A C 1.645 179.195 177.584 -0.057 0.000 1.169 235 A CA 1.963 53.990 52.037 -0.016 0.000 0.635 235 A CB -0.318 18.683 19.000 0.001 0.000 0.810 235 A HN 0.572 nan 8.150 nan 0.000 0.445 236 D N -0.667 119.707 120.400 -0.044 0.000 2.402 236 D HA 0.413 5.053 4.640 -0.000 0.000 0.216 236 D C 0.430 176.649 176.300 -0.135 0.000 1.128 236 D CA 0.553 54.519 54.000 -0.057 0.000 0.833 236 D CB 0.336 41.186 40.800 0.083 0.000 0.971 236 D HN 0.406 nan 8.370 nan 0.000 0.503 237 A N 0.190 122.909 122.820 -0.167 0.000 2.269 237 A HA 0.521 4.840 4.320 -0.000 0.000 0.319 237 A C -1.004 176.448 177.584 -0.220 0.000 1.110 237 A CA -0.415 51.545 52.037 -0.128 0.000 0.847 237 A CB 0.594 19.584 19.000 -0.016 0.000 1.161 237 A HN 0.052 nan 8.150 nan 0.000 0.497 238 Y N 1.702 122.003 120.300 0.002 0.000 2.915 238 Y HA 0.295 4.844 4.550 -0.001 0.000 0.350 238 Y C 1.222 177.230 175.900 0.179 0.000 1.061 238 Y CA -0.573 57.562 58.100 0.059 0.000 1.179 238 Y CB 0.593 39.061 38.460 0.013 0.000 1.180 238 Y HN 0.327 nan 8.280 nan 0.000 0.605 239 V N 0.817 120.906 119.914 0.292 0.000 2.278 239 V HA -0.395 3.724 4.120 -0.000 0.000 0.251 239 V C 2.177 178.421 176.094 0.249 0.000 1.062 239 V CA 2.585 65.085 62.300 0.334 0.000 1.038 239 V CB -0.303 31.628 31.823 0.180 0.000 0.646 239 V HN 0.681 nan 8.190 nan 0.000 0.447 240 N N 0.001 118.808 118.700 0.179 0.000 2.188 240 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 240 N C 1.812 177.411 175.510 0.149 0.000 1.018 240 N CA 1.632 54.760 53.050 0.130 0.000 0.858 240 N CB -0.111 38.436 38.487 0.100 0.000 0.989 240 N HN 0.599 nan 8.380 nan 0.000 0.426 241 E N -1.265 119.051 120.200 0.194 0.000 2.216 241 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 241 E C 1.228 177.943 176.600 0.192 0.000 0.988 241 E CA 0.005 56.494 56.400 0.148 0.000 0.834 241 E CB -0.193 29.571 29.700 0.106 0.000 0.772 241 E HN 0.479 nan 8.360 nan 0.000 0.479 242 W N 2.199 123.520 121.300 0.035 0.000 2.304 242 W HA -0.243 4.417 4.660 -0.001 0.000 0.315 242 W C 2.166 178.678 176.519 -0.011 0.000 1.233 242 W CA 1.716 59.070 57.345 0.015 0.000 1.261 242 W CB -0.611 28.872 29.460 0.039 0.000 1.150 242 W HN -0.017 nan 8.180 nan 0.000 0.494 243 S N -0.407 115.419 115.700 0.211 0.000 2.368 243 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 243 S C 1.750 176.394 174.600 0.074 0.000 1.030 243 S CA 2.166 60.412 58.200 0.076 0.000 0.999 243 S CB -0.645 62.562 63.200 0.011 0.000 0.844 243 S HN 0.267 nan 8.310 nan 0.000 0.459 244 T N 1.872 116.467 114.554 0.068 0.000 2.821 244 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 244 T C 2.125 176.835 174.700 0.017 0.000 1.046 244 T CA 1.396 63.514 62.100 0.030 0.000 1.139 244 T CB -0.334 68.544 68.868 0.015 0.000 0.871 244 T HN 0.346 nan 8.240 nan 0.000 0.454 245 S N 1.140 116.852 115.700 0.020 0.000 2.382 245 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 245 S C 2.019 176.631 174.600 0.020 0.000 1.027 245 S CA 0.784 58.956 58.200 -0.046 0.000 0.991 245 S CB -0.356 62.780 63.200 -0.106 0.000 0.823 245 S HN 0.427 nan 8.310 nan 0.000 0.469 246 I N 1.456 122.089 120.570 0.104 0.000 2.315 246 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 246 I C 2.515 178.676 176.117 0.072 0.000 1.117 246 I CA 0.962 62.330 61.300 0.113 0.000 1.404 246 I CB -0.250 37.827 38.000 0.129 0.000 1.071 246 I HN 0.177 nan 8.210 nan 0.000 0.419 247 E N 0.866 121.094 120.200 0.047 0.000 2.110 247 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 247 E C 1.810 178.422 176.600 0.019 0.000 0.988 247 E CA 0.953 57.368 56.400 0.025 0.000 0.804 247 E CB -0.405 29.302 29.700 0.012 0.000 0.745 247 E HN 0.484 nan 8.360 nan 0.000 0.458 248 N N 0.390 119.109 118.700 0.032 0.000 2.223 248 N HA -0.110 4.629 4.740 -0.000 0.000 0.185 248 N C 1.968 177.538 175.510 0.100 0.000 1.016 248 N CA 0.685 53.770 53.050 0.059 0.000 0.863 248 N CB -0.258 38.275 38.487 0.078 0.000 0.983 248 N HN 0.022 nan 8.380 nan 0.000 0.429 249 V N 1.367 121.370 119.914 0.149 0.000 2.379 249 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 249 V C 2.369 178.485 176.094 0.036 0.000 1.044 249 V CA 1.020 63.431 62.300 0.186 0.000 1.036 249 V CB -0.464 31.509 31.823 0.251 0.000 0.664 249 V HN 0.206 nan 8.190 nan 0.000 0.453 250 L N -0.439 120.805 121.223 0.035 0.000 2.046 250 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 250 L C 2.582 179.411 176.870 -0.069 0.000 1.077 250 L CA 1.725 56.568 54.840 0.006 0.000 0.747 250 L CB -0.560 41.510 42.059 0.018 0.000 0.896 250 L HN 0.279 nan 8.230 nan 0.000 0.432 251 K N -0.475 119.870 120.400 -0.093 0.000 2.097 251 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 251 K C 2.253 178.699 176.600 -0.257 0.000 1.050 251 K CA 1.035 57.242 56.287 -0.134 0.000 0.938 251 K CB -0.097 32.341 32.500 -0.103 0.000 0.718 251 K HN 0.179 nan 8.250 nan 0.000 0.442 252 R N 0.179 120.423 120.500 -0.428 0.000 2.062 252 R HA -0.066 4.273 4.340 -0.000 0.000 0.229 252 R C -0.014 175.745 176.300 -0.902 0.000 1.128 252 R CA 1.092 56.708 56.100 -0.807 0.000 0.960 252 R CB 0.196 29.671 30.300 -1.375 0.000 0.855 252 R HN 0.056 nan 8.270 nan 0.000 0.432 253 Y N 0.847 120.898 120.300 -0.415 0.000 2.717 253 Y HA 0.331 4.881 4.550 -0.000 0.000 0.329 253 Y C 0.663 176.414 175.900 -0.249 0.000 1.017 253 Y CA -0.977 56.812 58.100 -0.518 0.000 1.275 253 Y CB 1.132 39.055 38.460 -0.896 0.000 1.109 253 Y HN -0.122 nan 8.280 nan 0.000 0.511 254 R N 1.415 121.880 120.500 -0.058 0.000 2.075 254 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 254 R C -0.429 175.906 176.300 0.057 0.000 1.126 254 R CA 0.797 56.893 56.100 -0.006 0.000 0.963 254 R CB -0.333 29.956 30.300 -0.018 0.000 0.858 254 R HN 0.617 nan 8.270 nan 0.000 0.435 255 N N 0.562 119.330 118.700 0.113 0.000 2.707 255 N HA 0.317 5.056 4.740 -0.000 0.000 0.235 255 N C -0.878 174.796 175.510 0.273 0.000 1.028 255 N CA -0.141 53.002 53.050 0.154 0.000 0.906 255 N CB 1.377 39.943 38.487 0.133 0.000 1.131 255 N HN -0.016 nan 8.380 nan 0.000 0.509 256 I N 1.152 121.868 120.570 0.242 0.000 2.437 256 I HA 0.277 4.446 4.170 -0.000 0.000 0.298 256 I C 0.575 176.799 176.117 0.179 0.000 0.984 256 I CA -0.633 60.856 61.300 0.315 0.000 1.214 256 I CB 1.405 39.564 38.000 0.265 0.000 1.365 256 I HN 0.469 nan 8.210 nan 0.000 0.469 257 N N 3.330 122.111 118.700 0.134 0.000 2.476 257 N HA 0.273 5.013 4.740 -0.000 0.000 0.234 257 N C 0.092 175.630 175.510 0.046 0.000 1.035 257 N CA 0.168 53.255 53.050 0.062 0.000 1.194 257 N CB -0.136 38.364 38.487 0.022 0.000 1.542 257 N HN 0.658 nan 8.380 nan 0.000 0.628 258 A N 0.841 123.670 122.820 0.015 0.000 2.303 258 A HA 0.642 4.961 4.320 -0.000 0.000 0.317 258 A C -0.625 176.974 177.584 0.026 0.000 1.149 258 A CA -0.337 51.703 52.037 0.005 0.000 0.822 258 A CB 0.911 19.891 19.000 -0.033 0.000 1.131 258 A HN 0.077 nan 8.150 nan 0.000 0.493 259 V N 2.458 122.389 119.914 0.028 0.000 2.483 259 V HA 0.349 4.468 4.120 -0.000 0.000 0.297 259 V C -0.536 175.568 176.094 0.017 0.000 1.027 259 V CA -0.502 61.824 62.300 0.043 0.000 0.855 259 V CB 1.697 33.558 31.823 0.063 0.000 0.995 259 V HN 0.649 nan 8.190 nan 0.000 0.424 260 V N 7.994 127.914 119.914 0.010 0.000 2.364 260 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 260 V C -1.928 174.164 176.094 -0.005 0.000 1.036 260 V CA -1.522 60.774 62.300 -0.008 0.000 0.880 260 V CB 1.593 33.401 31.823 -0.026 0.000 0.991 260 V HN 0.713 nan 8.190 nan 0.000 0.460 261 P HA 0.209 nan 4.420 nan 0.000 0.278 261 P C 1.037 178.308 177.300 -0.048 0.000 1.258 261 P CA -0.171 62.908 63.100 -0.036 0.000 0.811 261 P CB 1.476 33.143 31.700 -0.056 0.000 1.063 262 G N 0.615 109.369 108.800 -0.077 0.000 2.505 262 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 262 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 262 G C 0.686 175.629 174.900 0.072 0.000 1.145 262 G CA 0.999 46.083 45.100 -0.027 0.000 0.761 262 G HN 0.888 nan 8.290 nan 0.000 0.571 263 H N -2.732 116.359 119.070 0.035 0.000 3.046 263 H HA 0.518 5.073 4.556 -0.000 0.000 0.363 263 H C 0.140 175.505 175.328 0.061 0.000 1.203 263 H CA -0.466 55.619 56.048 0.062 0.000 1.169 263 H CB 1.197 31.026 29.762 0.111 0.000 1.851 263 H HN 1.084 nan 8.280 nan 0.000 0.546 264 G N 1.601 110.498 108.800 0.162 0.000 2.434 264 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.671 264 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.671 264 G C -0.936 173.993 174.900 0.049 0.000 1.280 264 G CA -0.475 44.681 45.100 0.093 0.000 0.975 264 G HN 0.791 nan 8.290 nan 0.000 0.510 278 G N 2.496 111.295 108.800 -0.003 0.000 3.259 278 G HA2 0.858 4.818 3.960 -0.000 0.000 0.178 278 G HA3 0.858 4.818 3.960 -0.000 0.000 0.178 278 G C -1.298 173.608 174.900 0.011 0.000 1.129 278 G CA 0.508 45.608 45.100 0.000 0.000 0.816 278 G HN 0.828 nan 8.290 nan 0.000 0.634 279 D N -1.621 118.792 120.400 0.021 0.000 2.846 279 D HA 0.243 4.883 4.640 -0.000 0.000 0.273 279 D C 1.092 177.424 176.300 0.053 0.000 1.145 279 D CA -0.697 53.325 54.000 0.037 0.000 1.091 279 D CB 0.880 41.698 40.800 0.031 0.000 1.364 279 D HN 0.390 nan 8.370 nan 0.000 0.613 280 K N -0.548 119.891 120.400 0.064 0.000 2.286 280 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 280 K C 1.834 178.469 176.600 0.059 0.000 1.045 280 K CA 1.579 57.909 56.287 0.071 0.000 0.935 280 K CB -0.851 31.692 32.500 0.071 0.000 0.737 280 K HN 0.508 nan 8.250 nan 0.000 0.460 281 G N 1.153 109.981 108.800 0.047 0.000 2.462 281 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 281 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 281 G C 1.358 176.300 174.900 0.069 0.000 1.121 281 G CA 0.602 45.728 45.100 0.044 0.000 0.758 281 G HN 0.240 nan 8.290 nan 0.000 0.559 282 L N -0.365 120.899 121.223 0.069 0.000 2.141 282 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 282 L C 2.822 179.754 176.870 0.103 0.000 1.094 282 L CA 0.418 55.318 54.840 0.100 0.000 0.763 282 L CB -0.297 41.805 42.059 0.070 0.000 0.908 282 L HN 0.216 nan 8.230 nan 0.000 0.437 283 L N -0.582 120.687 121.223 0.078 0.000 2.056 283 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 283 L C 2.447 179.339 176.870 0.036 0.000 1.078 283 L CA 1.043 55.921 54.840 0.063 0.000 0.749 283 L CB -0.422 41.681 42.059 0.073 0.000 0.901 283 L HN 0.254 nan 8.230 nan 0.000 0.433 284 L N -1.044 120.208 121.223 0.049 0.000 2.093 284 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 284 L C 2.696 179.588 176.870 0.037 0.000 1.085 284 L CA 1.069 55.929 54.840 0.033 0.000 0.755 284 L CB -0.854 41.229 42.059 0.040 0.000 0.904 284 L HN 0.319 nan 8.230 nan 0.000 0.435 285 H N 0.382 119.435 119.070 -0.027 0.000 2.353 285 H HA -0.138 4.417 4.556 -0.000 0.000 0.300 285 H C 2.126 177.413 175.328 -0.069 0.000 1.090 285 H CA 2.135 58.159 56.048 -0.039 0.000 1.327 285 H CB -0.185 29.559 29.762 -0.030 0.000 1.383 285 H HN 0.087 nan 8.280 nan 0.000 0.508 286 T N 0.942 115.350 114.554 -0.242 0.000 2.777 286 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 286 T C 2.287 176.782 174.700 -0.342 0.000 1.040 286 T CA 1.281 63.170 62.100 -0.351 0.000 1.141 286 T CB -0.298 68.459 68.868 -0.186 0.000 0.868 286 T HN 0.240 nan 8.240 nan 0.000 0.444 287 L N 0.861 121.960 121.223 -0.205 0.000 2.131 287 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 287 L C 2.538 179.306 176.870 -0.171 0.000 1.092 287 L CA 1.249 55.986 54.840 -0.172 0.000 0.759 287 L CB -0.458 41.552 42.059 -0.082 0.000 0.903 287 L HN 0.232 nan 8.230 nan 0.000 0.435 288 D N 0.248 120.553 120.400 -0.159 0.000 2.097 288 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 288 D C 2.297 178.493 176.300 -0.173 0.000 0.984 288 D CA 1.195 55.120 54.000 -0.124 0.000 0.826 288 D CB -0.001 40.763 40.800 -0.061 0.000 0.973 288 D HN 0.173 nan 8.370 nan 0.000 0.460 289 L N -0.124 120.930 121.223 -0.283 0.000 2.079 289 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 289 L C 2.469 179.190 176.870 -0.248 0.000 1.081 289 L CA 0.671 55.346 54.840 -0.276 0.000 0.752 289 L CB -0.350 41.479 42.059 -0.383 0.000 0.896 289 L HN 0.164 nan 8.230 nan 0.000 0.433 290 L N -0.808 120.234 121.223 -0.303 0.000 2.376 290 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 290 L C 1.521 178.299 176.870 -0.154 0.000 1.133 290 L CA 0.384 55.058 54.840 -0.277 0.000 0.816 290 L CB -0.283 41.554 42.059 -0.370 0.000 0.933 290 L HN 0.152 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.324 120.400 -0.127 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.240 56.287 -0.077 0.000 0.838 291 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543