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 2nyp_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XXVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADHIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GDLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.742 174.700 0.070 0.000 1.109 7 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 7 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 8 V N 4.089 124.059 119.914 0.093 0.000 2.313 8 V HA 0.513 4.681 4.120 0.080 0.000 0.278 8 V C -0.198 175.973 176.094 0.128 0.000 1.017 8 V CA -0.692 61.683 62.300 0.124 0.000 0.823 8 V CB 0.945 32.813 31.823 0.075 0.000 1.010 8 V HN 0.766 nan 8.190 nan 0.000 0.443 9 I N 5.652 126.326 120.570 0.174 0.000 2.307 9 I HA 0.346 4.564 4.170 0.080 0.000 0.289 9 I C 0.570 176.726 176.117 0.066 0.000 1.021 9 I CA 0.177 61.533 61.300 0.094 0.000 1.224 9 I CB 0.763 38.790 38.000 0.046 0.000 1.376 9 I HN 0.457 nan 8.210 nan 0.000 0.470 10 K N 4.847 125.273 120.400 0.043 0.000 2.090 10 K HA 0.332 4.700 4.320 0.080 0.000 0.250 10 K C 0.247 176.852 176.600 0.009 0.000 1.004 10 K CA -0.762 55.544 56.287 0.033 0.000 0.919 10 K CB 0.777 33.295 32.500 0.030 0.000 1.045 10 K HN 0.600 nan 8.250 nan 0.000 0.471 11 N N 0.651 119.355 118.700 0.007 0.000 2.452 11 N HA -0.025 4.763 4.740 0.080 0.000 0.296 11 N C 0.640 176.145 175.510 -0.007 0.000 1.304 11 N CA 0.027 53.072 53.050 -0.008 0.000 0.956 11 N CB 0.009 38.491 38.487 -0.008 0.000 1.106 11 N HN 0.387 nan 8.380 nan 0.000 0.555 12 E N -0.697 119.496 120.200 -0.012 0.000 2.058 12 E HA -0.111 4.287 4.350 0.080 0.000 0.194 12 E C 1.517 178.113 176.600 -0.005 0.000 0.997 12 E CA 2.477 58.871 56.400 -0.010 0.000 0.801 12 E CB -0.592 29.100 29.700 -0.013 0.000 0.746 12 E HN 0.782 nan 8.360 nan 0.000 0.450 13 T N -2.290 112.263 114.554 -0.003 0.000 3.054 13 T HA 0.233 4.631 4.350 0.080 0.000 0.259 13 T C 1.557 176.258 174.700 0.002 0.000 1.092 13 T CA 0.537 62.636 62.100 -0.002 0.000 1.121 13 T CB 0.326 69.192 68.868 -0.004 0.000 0.912 13 T HN 0.352 nan 8.240 nan 0.000 0.489 14 G N 1.690 110.495 108.800 0.008 0.000 2.179 14 G HA2 -0.360 3.648 3.960 0.080 0.000 0.260 14 G HA3 -0.360 3.648 3.960 0.080 0.000 0.260 14 G C 1.171 176.084 174.900 0.022 0.000 0.977 14 G CA 1.148 46.258 45.100 0.016 0.000 0.641 14 G HN 0.683 nan 8.290 nan 0.000 0.533 15 T N -1.264 113.300 114.554 0.016 0.000 2.788 15 T HA 0.261 4.659 4.350 0.080 0.000 0.268 15 T C 1.221 175.949 174.700 0.048 0.000 1.044 15 T CA 1.420 63.532 62.100 0.020 0.000 1.139 15 T CB 0.143 69.016 68.868 0.008 0.000 0.867 15 T HN 0.635 nan 8.240 nan 0.000 0.454 16 I N 0.665 121.263 120.570 0.048 0.000 2.509 16 I HA 0.566 4.784 4.170 0.080 0.000 0.293 16 I C -0.558 175.602 176.117 0.072 0.000 1.020 16 I CA -0.877 60.465 61.300 0.070 0.000 1.088 16 I CB 2.203 40.233 38.000 0.050 0.000 1.267 16 I HN 0.080 nan 8.210 nan 0.000 0.430 17 S N 6.998 122.761 115.700 0.104 0.000 2.548 17 S HA 0.735 5.253 4.470 0.080 0.000 0.276 17 S C -0.972 173.725 174.600 0.160 0.000 1.129 17 S CA -0.626 57.640 58.200 0.110 0.000 0.931 17 S CB 1.433 64.691 63.200 0.097 0.000 1.068 17 S HN 0.550 nan 8.310 nan 0.000 0.480 18 I N 2.002 122.687 120.570 0.191 0.000 2.447 18 I HA 0.749 4.967 4.170 0.080 0.000 0.287 18 I C -0.687 175.682 176.117 0.419 0.000 1.023 18 I CA -0.619 60.869 61.300 0.314 0.000 1.083 18 I CB 2.045 40.226 38.000 0.302 0.000 1.245 18 I HN 0.555 nan 8.210 nan 0.000 0.434 19 S N 4.093 119.999 115.700 0.343 0.000 2.473 19 S HA 0.407 4.925 4.470 0.080 0.000 0.307 19 S C -0.525 174.053 174.600 -0.037 0.000 1.094 19 S CA -0.743 57.560 58.200 0.173 0.000 1.070 19 S CB 1.990 65.222 63.200 0.053 0.000 1.019 19 S HN 0.830 nan 8.310 nan 0.000 0.480 20 Q N 2.113 121.562 119.800 -0.585 0.000 2.304 20 Q HA 0.334 4.722 4.340 0.080 0.000 0.260 20 Q C 0.066 175.699 176.000 -0.612 0.000 0.965 20 Q CA -0.358 54.694 55.803 -1.253 0.000 0.898 20 Q CB 0.591 28.278 28.738 -1.750 0.000 1.196 20 Q HN 0.881 nan 8.270 nan 0.000 0.402 21 L N 2.786 123.688 121.223 -0.535 0.000 2.221 21 L HA 0.137 4.525 4.340 0.080 0.000 0.202 21 L C 0.285 176.947 176.870 -0.346 0.000 1.074 21 L CA 0.504 55.138 54.840 -0.343 0.000 0.795 21 L CB -0.039 41.857 42.059 -0.271 0.000 0.960 21 L HN 0.757 nan 8.230 nan 0.000 0.458 22 N N -2.501 115.942 118.700 -0.428 0.000 3.243 22 N HA 0.096 4.884 4.740 0.080 0.000 0.280 22 N C 0.255 175.592 175.510 -0.288 0.000 1.545 22 N CA -0.758 52.098 53.050 -0.323 0.000 0.854 22 N CB 0.436 38.746 38.487 -0.296 0.000 1.612 22 N HN -0.179 nan 8.380 nan 0.000 0.577 23 K N -0.783 119.541 120.400 -0.126 0.000 2.148 23 K HA -0.272 4.096 4.320 0.080 0.000 0.213 23 K C -0.009 176.633 176.600 0.070 0.000 1.050 23 K CA 2.072 58.360 56.287 0.000 0.000 0.932 23 K CB -0.595 31.936 32.500 0.053 0.000 0.717 23 K HN 0.508 nan 8.250 nan 0.000 0.462 24 N N -0.114 118.568 118.700 -0.030 0.000 2.159 24 N HA 0.150 4.938 4.740 0.080 0.000 0.217 24 N C -1.135 174.354 175.510 -0.035 0.000 1.223 24 N CA -0.015 53.050 53.050 0.025 0.000 0.896 24 N CB 1.544 40.067 38.487 0.060 0.000 1.064 24 N HN -0.056 nan 8.380 nan 0.000 0.518 25 V N 1.116 120.930 119.914 -0.167 0.000 2.531 25 V HA 0.501 4.669 4.120 0.080 0.000 0.301 25 V C -1.210 174.815 176.094 -0.116 0.000 1.034 25 V CA -0.736 61.468 62.300 -0.160 0.000 0.865 25 V CB 1.746 33.314 31.823 -0.424 0.000 0.995 25 V HN 0.034 nan 8.190 nan 0.000 0.424 26 W N 2.495 123.713 121.300 -0.137 0.000 2.844 26 W HA 0.724 5.432 4.660 0.080 0.000 0.340 26 W C -0.588 175.911 176.519 -0.034 0.000 1.093 26 W CA -0.902 56.416 57.345 -0.045 0.000 1.212 26 W CB 1.778 31.270 29.460 0.052 0.000 1.422 26 W HN 0.297 nan 8.180 nan 0.000 0.515 27 V N 2.873 122.906 119.914 0.198 0.000 2.461 27 V HA 0.188 4.356 4.120 0.080 0.000 0.275 27 V C -0.026 176.185 176.094 0.195 0.000 1.047 27 V CA -0.650 61.712 62.300 0.103 0.000 0.955 27 V CB -0.027 31.808 31.823 0.021 0.000 0.988 27 V HN 0.576 nan 8.190 nan 0.000 0.471 28 H N 1.543 120.676 119.070 0.105 0.000 2.458 28 H HA 0.776 5.381 4.556 0.082 0.000 0.330 28 H C -0.583 174.783 175.328 0.062 0.000 1.111 28 H CA -0.599 55.501 56.048 0.088 0.000 1.245 28 H CB 1.487 31.284 29.762 0.059 0.000 1.456 28 H HN 0.503 nan 8.280 nan 0.000 0.488 29 T N 3.976 118.640 114.554 0.183 0.000 2.937 29 T HA 0.320 4.718 4.350 0.080 0.000 0.297 29 T C -0.919 173.897 174.700 0.193 0.000 0.991 29 T CA -0.869 61.310 62.100 0.132 0.000 0.990 29 T CB 1.172 70.098 68.868 0.096 0.000 0.991 29 T HN 0.698 nan 8.240 nan 0.000 0.440 30 E N 1.963 122.307 120.200 0.239 0.000 2.212 30 E HA 0.573 4.971 4.350 0.080 0.000 0.268 30 E C -0.757 175.999 176.600 0.260 0.000 0.902 30 E CA -0.725 55.822 56.400 0.243 0.000 0.779 30 E CB 1.523 31.398 29.700 0.293 0.000 1.172 30 E HN 0.446 nan 8.360 nan 0.000 0.409 31 L N 2.145 123.441 121.223 0.121 0.000 2.319 31 L HA 0.551 4.938 4.340 0.080 0.000 0.280 31 L C 0.821 177.573 176.870 -0.197 0.000 1.099 31 L CA -0.046 54.803 54.840 0.015 0.000 0.828 31 L CB 0.732 42.783 42.059 -0.012 0.000 1.150 31 L HN 0.603 nan 8.230 nan 0.000 0.442 40 P HA 0.517 nan 4.420 nan 0.000 0.286 40 P C -0.371 177.232 177.300 0.506 0.000 1.269 40 P CA 0.194 63.498 63.100 0.341 0.000 0.787 40 P CB 1.665 33.489 31.700 0.206 0.000 0.920 41 S N 3.252 119.207 115.700 0.426 0.000 2.509 41 S HA 0.474 4.992 4.470 0.080 0.000 0.297 41 S C -0.357 174.200 174.600 -0.071 0.000 1.118 41 S CA -0.699 57.541 58.200 0.066 0.000 1.074 41 S CB 0.048 63.201 63.200 -0.077 0.000 1.038 41 S HN 0.235 nan 8.310 nan 0.000 0.498 42 N N 1.692 120.250 118.700 -0.237 0.000 2.430 42 N HA 0.742 5.530 4.740 0.080 0.000 0.298 42 N C 0.027 175.280 175.510 -0.429 0.000 1.130 42 N CA -0.439 52.452 53.050 -0.264 0.000 0.894 42 N CB 1.693 40.078 38.487 -0.169 0.000 1.209 42 N HN 0.809 nan 8.380 nan 0.000 0.503 43 G N -0.465 107.892 108.800 -0.739 0.000 2.721 43 G HA2 0.645 4.653 3.960 0.080 0.000 0.296 43 G HA3 0.645 4.653 3.960 0.080 0.000 0.296 43 G C -1.515 173.092 174.900 -0.488 0.000 1.383 43 G CA -0.529 44.143 45.100 -0.714 0.000 0.788 43 G HN 0.325 nan 8.290 nan 0.000 0.500 44 L N -0.285 120.865 121.223 -0.122 0.000 2.333 44 L HA 0.701 5.089 4.340 0.080 0.000 0.269 44 L C -0.570 176.415 176.870 0.191 0.000 1.010 44 L CA -1.206 53.657 54.840 0.037 0.000 0.818 44 L CB 2.308 44.366 42.059 -0.003 0.000 1.306 44 L HN 0.237 nan 8.230 nan 0.000 0.430 45 V N 3.255 123.259 119.914 0.150 0.000 2.448 45 V HA 0.415 4.583 4.120 0.080 0.000 0.295 45 V C -0.204 175.846 176.094 -0.073 0.000 1.025 45 V CA -0.464 61.841 62.300 0.008 0.000 0.859 45 V CB 1.732 33.520 31.823 -0.058 0.000 0.988 45 V HN 0.462 nan 8.190 nan 0.000 0.431 46 L N 4.205 125.337 121.223 -0.151 0.000 2.294 46 L HA 0.499 4.887 4.340 0.080 0.000 0.283 46 L C 0.016 176.749 176.870 -0.229 0.000 1.015 46 L CA -0.434 54.320 54.840 -0.144 0.000 0.831 46 L CB 1.308 43.298 42.059 -0.115 0.000 1.217 46 L HN 0.548 nan 8.230 nan 0.000 0.420 47 N N 2.778 121.325 118.700 -0.255 0.000 2.402 47 N HA 0.169 4.957 4.740 0.080 0.000 0.252 47 N C -0.313 175.139 175.510 -0.096 0.000 1.118 47 N CA -0.013 52.859 53.050 -0.297 0.000 0.945 47 N CB 0.849 39.099 38.487 -0.394 0.000 1.147 47 N HN 0.701 nan 8.380 nan 0.000 0.495 48 T N -0.574 113.940 114.554 -0.067 0.000 2.940 48 T HA 0.334 4.732 4.350 0.080 0.000 0.288 48 T C 1.224 175.939 174.700 0.026 0.000 1.045 48 T CA -0.397 61.712 62.100 0.015 0.000 1.018 48 T CB 0.766 69.672 68.868 0.064 0.000 1.151 48 T HN 0.284 nan 8.240 nan 0.000 0.529 49 S N 0.078 115.807 115.700 0.049 0.000 2.515 49 S HA 0.059 4.577 4.470 0.080 0.000 0.231 49 S C 1.120 175.747 174.600 0.046 0.000 0.987 49 S CA 0.003 58.230 58.200 0.045 0.000 0.936 49 S CB -0.319 62.907 63.200 0.045 0.000 0.766 49 S HN 0.651 nan 8.310 nan 0.000 0.528 50 K N 1.211 121.647 120.400 0.059 0.000 2.374 50 K HA 0.454 4.822 4.320 0.080 0.000 0.202 50 K C 0.930 177.560 176.600 0.050 0.000 1.040 50 K CA 0.517 56.843 56.287 0.065 0.000 1.085 50 K CB 0.567 33.128 32.500 0.101 0.000 0.873 50 K HN 0.511 nan 8.250 nan 0.000 0.539 51 G N 0.679 109.491 108.800 0.020 0.000 2.347 51 G HA2 -0.033 3.975 3.960 0.080 0.000 0.341 51 G HA3 -0.033 3.975 3.960 0.080 0.000 0.341 51 G C -1.578 173.279 174.900 -0.073 0.000 1.287 51 G CA -1.130 43.962 45.100 -0.014 0.000 0.984 51 G HN 0.003 nan 8.290 nan 0.000 0.526 52 L N -0.206 120.953 121.223 -0.105 0.000 2.334 52 L HA 0.679 5.067 4.340 0.080 0.000 0.277 52 L C 0.196 176.939 176.870 -0.211 0.000 1.075 52 L CA -1.039 53.694 54.840 -0.178 0.000 0.804 52 L CB 1.525 43.481 42.059 -0.171 0.000 1.174 52 L HN 0.396 nan 8.230 nan 0.000 0.438 53 V N 4.042 123.792 119.914 -0.273 0.000 2.487 53 V HA 0.382 4.550 4.120 0.080 0.000 0.298 53 V C -0.300 175.665 176.094 -0.216 0.000 1.028 53 V CA -0.613 61.474 62.300 -0.357 0.000 0.860 53 V CB 2.056 33.449 31.823 -0.716 0.000 0.991 53 V HN 0.355 nan 8.190 nan 0.000 0.427 54 L N 5.155 126.292 121.223 -0.144 0.000 2.307 54 L HA 0.539 4.927 4.340 0.080 0.000 0.282 54 L C 0.010 176.878 176.870 -0.003 0.000 1.051 54 L CA -0.259 54.555 54.840 -0.044 0.000 0.804 54 L CB 1.803 43.835 42.059 -0.045 0.000 1.197 54 L HN 0.394 nan 8.230 nan 0.000 0.431 55 V N 3.884 123.830 119.914 0.053 0.000 2.304 55 V HA 0.378 4.546 4.120 0.080 0.000 0.269 55 V C -0.740 175.412 176.094 0.095 0.000 1.036 55 V CA -0.647 61.687 62.300 0.057 0.000 0.840 55 V CB 0.354 32.199 31.823 0.036 0.000 1.036 55 V HN 0.821 nan 8.190 nan 0.000 0.466 56 D N 2.710 123.163 120.400 0.089 0.000 10.739 56 D HA -0.136 4.552 4.640 0.080 0.000 0.334 56 D C 0.422 176.797 176.300 0.125 0.000 3.121 56 D CA 1.042 55.082 54.000 0.066 0.000 2.717 56 D CB 0.032 40.820 40.800 -0.020 0.000 1.202 56 D HN 0.706 nan 8.370 nan 0.000 0.937 57 S N 0.470 116.175 115.700 0.009 0.000 3.574 57 S HA 0.715 5.233 4.470 0.080 0.000 0.212 57 S C 0.484 175.073 174.600 -0.019 0.000 1.056 57 S CA 0.009 58.189 58.200 -0.034 0.000 1.501 57 S CB 1.417 64.579 63.200 -0.062 0.000 0.931 57 S HN 0.559 nan 8.310 nan 0.000 0.630 58 S N -1.639 114.034 115.700 -0.044 0.000 2.811 58 S HA 0.442 4.960 4.470 0.080 0.000 0.311 58 S C -0.133 174.468 174.600 0.001 0.000 1.152 58 S CA -0.745 57.455 58.200 -0.001 0.000 0.864 58 S CB 0.115 63.383 63.200 0.115 0.000 1.226 58 S HN 0.629 nan 8.310 nan 0.000 0.541 59 W N 1.966 123.253 121.300 -0.021 0.000 2.331 59 W HA -0.018 4.689 4.660 0.078 0.000 0.291 59 W C 0.763 177.293 176.519 0.019 0.000 1.214 59 W CA 1.491 58.837 57.345 0.001 0.000 1.228 59 W CB -0.169 29.306 29.460 0.026 0.000 1.135 59 W HN 0.771 nan 8.180 nan 0.000 0.537 60 D N -4.195 116.353 120.400 0.248 0.000 2.768 60 D HA 0.011 4.699 4.640 0.080 0.000 0.327 60 D C 0.359 176.725 176.300 0.109 0.000 1.302 60 D CA -0.542 53.560 54.000 0.170 0.000 0.897 60 D CB 0.105 41.007 40.800 0.169 0.000 1.420 60 D HN -0.289 nan 8.370 nan 0.000 0.494 61 D N -0.358 120.095 120.400 0.088 0.000 2.144 61 D HA -0.132 4.556 4.640 0.080 0.000 0.200 61 D C 1.539 177.865 176.300 0.043 0.000 0.978 61 D CA 1.030 55.064 54.000 0.057 0.000 0.833 61 D CB 0.238 41.069 40.800 0.052 0.000 0.961 61 D HN 0.432 nan 8.370 nan 0.000 0.470 62 K N 0.833 121.261 120.400 0.048 0.000 2.002 62 K HA -0.113 4.255 4.320 0.080 0.000 0.209 62 K C 2.342 178.961 176.600 0.031 0.000 1.048 62 K CA 0.784 57.091 56.287 0.033 0.000 0.930 62 K CB -0.144 32.374 32.500 0.029 0.000 0.714 62 K HN 0.075 nan 8.250 nan 0.000 0.438 63 L N 0.364 121.618 121.223 0.053 0.000 2.109 63 L HA -0.135 4.253 4.340 0.080 0.000 0.207 63 L C 2.401 179.291 176.870 0.033 0.000 1.086 63 L CA 1.234 56.108 54.840 0.058 0.000 0.760 63 L CB -0.350 41.780 42.059 0.118 0.000 0.910 63 L HN 0.299 nan 8.230 nan 0.000 0.437 64 T N -0.481 114.090 114.554 0.029 0.000 2.708 64 T HA -0.188 4.210 4.350 0.080 0.000 0.266 64 T C 1.898 176.581 174.700 -0.027 0.000 1.037 64 T CA 1.202 63.295 62.100 -0.012 0.000 1.146 64 T CB -0.037 68.828 68.868 -0.005 0.000 0.865 64 T HN 0.251 nan 8.240 nan 0.000 0.435 65 K N 0.965 121.359 120.400 -0.010 0.000 2.032 65 K HA -0.156 4.212 4.320 0.080 0.000 0.209 65 K C 2.402 178.989 176.600 -0.023 0.000 1.048 65 K CA 1.620 57.898 56.287 -0.015 0.000 0.927 65 K CB -0.152 32.345 32.500 -0.004 0.000 0.712 65 K HN 0.493 nan 8.250 nan 0.000 0.441 66 E N 0.697 120.888 120.200 -0.016 0.000 2.110 66 E HA -0.200 4.198 4.350 0.080 0.000 0.193 66 E C 1.995 178.574 176.600 -0.036 0.000 0.988 66 E CA 0.777 57.165 56.400 -0.019 0.000 0.804 66 E CB -0.102 29.594 29.700 -0.007 0.000 0.745 66 E HN 0.111 nan 8.360 nan 0.000 0.458 67 L N 1.293 122.485 121.223 -0.050 0.000 1.994 67 L HA -0.168 4.220 4.340 0.080 0.000 0.208 67 L C 2.090 178.900 176.870 -0.099 0.000 1.071 67 L CA 1.627 56.409 54.840 -0.096 0.000 0.745 67 L CB -0.395 41.556 42.059 -0.180 0.000 0.892 67 L HN 0.095 nan 8.230 nan 0.000 0.431 68 I N -0.431 120.086 120.570 -0.089 0.000 2.163 68 I HA -0.317 3.901 4.170 0.080 0.000 0.243 68 I C 2.429 178.515 176.117 -0.051 0.000 1.085 68 I CA 1.673 62.929 61.300 -0.073 0.000 1.347 68 I CB -0.355 37.610 38.000 -0.058 0.000 1.044 68 I HN 0.368 nan 8.210 nan 0.000 0.408 69 E N 0.306 120.479 120.200 -0.045 0.000 2.110 69 E HA -0.273 4.125 4.350 0.080 0.000 0.193 69 E C 2.184 178.754 176.600 -0.050 0.000 0.988 69 E CA 1.426 57.802 56.400 -0.040 0.000 0.804 69 E CB -0.161 29.519 29.700 -0.033 0.000 0.745 69 E HN 0.480 nan 8.360 nan 0.000 0.458 70 M N 1.025 120.591 119.600 -0.056 0.000 2.117 70 M HA -0.156 4.372 4.480 0.080 0.000 0.262 70 M C 2.327 178.569 176.300 -0.095 0.000 1.065 70 M CA 1.639 56.894 55.300 -0.075 0.000 1.114 70 M CB 0.008 32.568 32.600 -0.066 0.000 1.361 70 M HN 0.149 nan 8.290 nan 0.000 0.408 71 V N -2.015 117.871 119.914 -0.047 0.000 2.488 71 V HA -0.118 4.050 4.120 0.080 0.000 0.246 71 V C 1.780 177.927 176.094 0.088 0.000 1.046 71 V CA 1.803 64.136 62.300 0.055 0.000 1.053 71 V CB -1.281 30.598 31.823 0.092 0.000 0.679 71 V HN 0.525 nan 8.190 nan 0.000 0.458 72 E N 0.778 120.988 120.200 0.016 0.000 2.077 72 E HA -0.251 4.147 4.350 0.080 0.000 0.193 72 E C 2.247 178.836 176.600 -0.018 0.000 0.989 72 E CA 1.751 58.158 56.400 0.011 0.000 0.800 72 E CB -0.183 29.511 29.700 -0.011 0.000 0.746 72 E HN 0.700 nan 8.360 nan 0.000 0.452 73 K N 1.342 121.706 120.400 -0.059 0.000 2.025 73 K HA -0.188 4.180 4.320 0.080 0.000 0.207 73 K C 2.193 178.704 176.600 -0.148 0.000 1.049 73 K CA 1.324 57.560 56.287 -0.086 0.000 0.933 73 K CB 0.052 32.499 32.500 -0.087 0.000 0.714 73 K HN -0.119 nan 8.250 nan 0.000 0.438 74 K N -0.364 119.881 120.400 -0.260 0.000 2.025 74 K HA -0.105 4.263 4.320 0.080 0.000 0.207 74 K C 1.547 177.819 176.600 -0.546 0.000 1.049 74 K CA 1.423 57.411 56.287 -0.499 0.000 0.933 74 K CB -0.042 31.960 32.500 -0.829 0.000 0.714 74 K HN 0.098 nan 8.250 nan 0.000 0.438 75 F N 1.397 121.245 119.950 -0.169 0.000 2.797 75 F HA 0.147 4.721 4.527 0.080 0.000 0.302 75 F C 0.320 176.071 175.800 -0.081 0.000 1.130 75 F CA 0.066 57.983 58.000 -0.139 0.000 1.387 75 F CB 0.251 39.145 39.000 -0.176 0.000 1.107 75 F HN 0.053 nan 8.300 nan 0.000 0.577 76 Q N 0.839 120.665 119.800 0.043 0.000 2.468 76 Q HA -0.229 4.159 4.340 0.080 0.000 0.289 76 Q C -0.550 175.476 176.000 0.043 0.000 1.299 76 Q CA 0.934 56.752 55.803 0.026 0.000 0.838 76 Q CB -1.637 27.109 28.738 0.012 0.000 1.195 76 Q HN 0.504 nan 8.270 nan 0.000 0.456 77 K N -0.347 120.084 120.400 0.051 0.000 2.533 77 K HA 0.545 4.913 4.320 0.080 0.000 0.272 77 K C -0.404 176.206 176.600 0.016 0.000 0.985 77 K CA -1.105 55.202 56.287 0.032 0.000 0.876 77 K CB 1.355 33.873 32.500 0.030 0.000 1.452 77 K HN -0.131 nan 8.250 nan 0.000 0.439 78 R N 0.629 121.131 120.500 0.004 0.000 2.459 78 R HA 0.321 4.709 4.340 0.080 0.000 0.281 78 R C -0.359 175.926 176.300 -0.025 0.000 1.050 78 R CA -0.844 55.251 56.100 -0.007 0.000 1.055 78 R CB 0.405 30.703 30.300 -0.003 0.000 1.045 78 R HN 0.298 nan 8.270 nan 0.000 0.495 79 V N 2.517 122.410 119.914 -0.036 0.000 2.470 79 V HA 0.039 4.207 4.120 0.080 0.000 0.276 79 V C 1.507 177.575 176.094 -0.043 0.000 1.040 79 V CA 0.486 62.751 62.300 -0.059 0.000 1.008 79 V CB 0.846 32.629 31.823 -0.067 0.000 0.990 79 V HN 0.991 nan 8.190 nan 0.000 0.477 80 T N 0.288 114.813 114.554 -0.050 0.000 3.000 80 T HA 0.244 4.642 4.350 0.080 0.000 0.248 80 T C 0.137 174.841 174.700 0.007 0.000 1.034 80 T CA -0.005 62.091 62.100 -0.007 0.000 1.060 80 T CB 0.301 69.186 68.868 0.029 0.000 0.983 80 T HN 0.607 nan 8.240 nan 0.000 0.482 81 D N -0.286 120.086 120.400 -0.046 0.000 2.753 81 D HA 0.677 5.365 4.640 0.080 0.000 0.224 81 D C -1.631 174.650 176.300 -0.031 0.000 1.213 81 D CA -0.507 53.505 54.000 0.021 0.000 0.833 81 D CB 2.820 43.670 40.800 0.084 0.000 1.607 81 D HN 0.068 nan 8.370 nan 0.000 0.463 82 V N 1.525 121.477 119.914 0.064 0.000 2.789 82 V HA 0.511 4.679 4.120 0.080 0.000 0.311 82 V C -0.644 175.541 176.094 0.152 0.000 1.073 82 V CA -0.727 61.598 62.300 0.043 0.000 0.921 82 V CB 2.001 33.825 31.823 0.002 0.000 1.009 82 V HN 0.476 nan 8.190 nan 0.000 0.426 83 I N 4.880 125.519 120.570 0.115 0.000 2.339 83 I HA 0.421 4.639 4.170 0.080 0.000 0.290 83 I C -0.750 175.430 176.117 0.104 0.000 0.994 83 I CA -0.517 60.872 61.300 0.149 0.000 1.191 83 I CB 1.494 39.572 38.000 0.131 0.000 1.343 83 I HN 0.309 nan 8.210 nan 0.000 0.458 84 I N 5.952 126.579 120.570 0.095 0.000 2.304 84 I HA 0.106 4.324 4.170 0.080 0.000 0.291 84 I C 1.491 177.650 176.117 0.070 0.000 1.018 84 I CA -0.033 61.305 61.300 0.063 0.000 1.260 84 I CB 1.165 39.176 38.000 0.017 0.000 1.390 84 I HN 0.658 nan 8.210 nan 0.000 0.475 85 T N 2.546 117.161 114.554 0.101 0.000 3.067 85 T HA 0.076 4.474 4.350 0.080 0.000 0.257 85 T C 0.582 175.337 174.700 0.092 0.000 1.105 85 T CA 0.630 62.791 62.100 0.101 0.000 1.104 85 T CB -0.004 68.947 68.868 0.139 0.000 0.925 85 T HN 0.732 nan 8.240 nan 0.000 0.498 86 H N -2.017 116.941 119.070 -0.187 0.000 2.902 86 H HA 0.648 5.253 4.556 0.082 0.000 0.297 86 H C 0.012 175.235 175.328 -0.175 0.000 1.406 86 H CA -0.429 55.485 56.048 -0.223 0.000 1.134 86 H CB 1.133 30.710 29.762 -0.309 0.000 1.833 86 H HN -0.003 nan 8.280 nan 0.000 0.527 87 A N -0.091 122.642 122.820 -0.145 0.000 2.275 87 A HA 0.097 4.465 4.320 0.080 0.000 0.212 87 A C 0.344 177.851 177.584 -0.127 0.000 1.201 87 A CA -0.223 51.727 52.037 -0.145 0.000 0.843 87 A CB -1.136 17.825 19.000 -0.065 0.000 0.873 87 A HN 0.648 nan 8.150 nan 0.000 0.492 88 H N -1.281 117.668 119.070 -0.202 0.000 2.871 88 H HA 0.210 4.813 4.556 0.078 0.000 0.355 88 H C 1.793 177.002 175.328 -0.199 0.000 1.092 88 H CA -0.195 55.788 56.048 -0.108 0.000 1.420 88 H CB 0.994 30.783 29.762 0.045 0.000 1.400 88 H HN 0.359 nan 8.280 nan 0.000 0.604 89 A N 2.997 125.829 122.820 0.019 0.000 1.929 89 A HA -0.330 4.038 4.320 0.080 0.000 0.221 89 A C 1.938 179.477 177.584 -0.075 0.000 1.211 89 A CA 2.300 54.313 52.037 -0.040 0.000 0.657 89 A CB -0.527 18.575 19.000 0.169 0.000 0.827 89 A HN 0.949 nan 8.150 nan 0.000 0.462 90 D N -2.240 118.094 120.400 -0.110 0.000 2.371 90 D HA -0.117 4.571 4.640 0.080 0.000 0.221 90 D C 1.369 177.349 176.300 -0.533 0.000 0.986 90 D CA 1.316 55.045 54.000 -0.451 0.000 0.899 90 D CB -0.628 39.492 40.800 -1.133 0.000 0.902 90 D HN 0.762 nan 8.370 nan 0.000 0.530 91 H N -0.877 117.953 119.070 -0.399 0.000 2.501 91 H HA 0.185 4.789 4.556 0.079 0.000 0.281 91 H C 1.401 176.559 175.328 -0.283 0.000 0.988 91 H CA -0.128 55.700 56.048 -0.367 0.000 1.232 91 H CB 0.624 30.073 29.762 -0.522 0.000 1.455 91 H HN 0.045 nan 8.280 nan 0.000 0.501 92 I N 1.747 122.185 120.570 -0.221 0.000 3.111 92 I HA 0.017 4.235 4.170 0.080 0.000 0.272 92 I C 2.277 178.232 176.117 -0.270 0.000 1.268 92 I CA 0.535 61.654 61.300 -0.301 0.000 1.467 92 I CB -0.343 37.334 38.000 -0.538 0.000 1.087 92 I HN 0.166 nan 8.210 nan 0.000 0.467 93 G N 0.043 108.726 108.800 -0.196 0.000 2.448 93 G HA2 -0.186 3.822 3.960 0.080 0.000 0.219 93 G HA3 -0.186 3.822 3.960 0.080 0.000 0.219 93 G C 1.536 176.478 174.900 0.070 0.000 1.127 93 G CA 0.529 45.626 45.100 -0.006 0.000 0.766 93 G HN 0.519 nan 8.290 nan 0.000 0.552 94 G N 0.160 108.970 108.800 0.017 0.000 3.233 94 G HA2 0.199 4.207 3.960 0.080 0.000 0.227 94 G HA3 0.199 4.207 3.960 0.080 0.000 0.227 94 G C 1.312 176.225 174.900 0.021 0.000 1.175 94 G CA 0.080 45.197 45.100 0.029 0.000 0.781 94 G HN 0.312 nan 8.290 nan 0.000 0.542 95 I N 0.745 121.330 120.570 0.026 0.000 2.264 95 I HA -0.112 4.106 4.170 0.080 0.000 0.248 95 I C 2.494 178.633 176.117 0.038 0.000 1.111 95 I CA 1.549 62.864 61.300 0.025 0.000 1.382 95 I CB 0.002 38.022 38.000 0.032 0.000 1.060 95 I HN 0.190 nan 8.210 nan 0.000 0.418 96 K N -0.536 119.902 120.400 0.063 0.000 2.063 96 K HA -0.191 4.177 4.320 0.080 0.000 0.208 96 K C 1.983 178.598 176.600 0.026 0.000 1.048 96 K CA 2.075 58.391 56.287 0.048 0.000 0.928 96 K CB -0.290 32.244 32.500 0.056 0.000 0.713 96 K HN 0.368 nan 8.250 nan 0.000 0.442 97 T N 2.086 116.654 114.554 0.023 0.000 2.708 97 T HA -0.127 4.271 4.350 0.080 0.000 0.266 97 T C 1.793 176.492 174.700 -0.001 0.000 1.037 97 T CA 1.547 63.652 62.100 0.010 0.000 1.146 97 T CB -0.182 68.691 68.868 0.008 0.000 0.865 97 T HN 0.166 nan 8.240 nan 0.000 0.435 98 L N 0.546 121.766 121.223 -0.006 0.000 1.989 98 L HA -0.140 4.248 4.340 0.080 0.000 0.211 98 L C 2.701 179.562 176.870 -0.015 0.000 1.071 98 L CA 1.570 56.399 54.840 -0.017 0.000 0.749 98 L CB -0.634 41.410 42.059 -0.025 0.000 0.890 98 L HN 0.228 nan 8.230 nan 0.000 0.431 99 K N 0.378 120.773 120.400 -0.008 0.000 2.057 99 K HA -0.202 4.166 4.320 0.080 0.000 0.207 99 K C 1.979 178.576 176.600 -0.005 0.000 1.049 99 K CA 1.799 58.081 56.287 -0.008 0.000 0.931 99 K CB -0.178 32.322 32.500 0.000 0.000 0.714 99 K HN 0.542 nan 8.250 nan 0.000 0.440 100 E N 0.882 121.082 120.200 -0.000 0.000 2.274 100 E HA -0.144 4.254 4.350 0.080 0.000 0.194 100 E C 1.542 178.140 176.600 -0.003 0.000 0.996 100 E CA 0.681 57.081 56.400 0.000 0.000 0.840 100 E CB -0.012 29.690 29.700 0.004 0.000 0.772 100 E HN 0.202 nan 8.360 nan 0.000 0.491 101 R N 0.153 120.650 120.500 -0.006 0.000 2.317 101 R HA 0.127 4.515 4.340 0.080 0.000 0.208 101 R C 0.833 177.128 176.300 -0.008 0.000 0.914 101 R CA 0.437 56.533 56.100 -0.007 0.000 1.060 101 R CB 0.484 30.777 30.300 -0.011 0.000 1.015 101 R HN 0.351 nan 8.270 nan 0.000 0.498 102 G N 1.908 110.703 108.800 -0.009 0.000 2.176 102 G HA2 -0.269 3.739 3.960 0.080 0.000 0.252 102 G HA3 -0.269 3.739 3.960 0.080 0.000 0.252 102 G C 0.075 174.968 174.900 -0.011 0.000 1.024 102 G CA -0.140 44.955 45.100 -0.009 0.000 0.755 102 G HN 0.260 nan 8.290 nan 0.000 0.507 103 I N 0.640 121.199 120.570 -0.020 0.000 2.352 103 I HA 0.194 4.412 4.170 0.080 0.000 0.290 103 I C 0.893 176.980 176.117 -0.049 0.000 1.036 103 I CA -0.404 60.880 61.300 -0.026 0.000 1.336 103 I CB 0.874 38.855 38.000 -0.031 0.000 1.407 103 I HN -0.001 nan 8.210 nan 0.000 0.497 104 K N 5.711 126.075 120.400 -0.060 0.000 2.379 104 K HA 0.396 4.764 4.320 0.080 0.000 0.284 104 K C -0.088 176.349 176.600 -0.271 0.000 1.044 104 K CA -0.233 55.949 56.287 -0.175 0.000 0.974 104 K CB 0.820 33.219 32.500 -0.167 0.000 0.962 104 K HN 0.697 nan 8.250 nan 0.000 0.474 105 A N 5.115 127.768 122.820 -0.278 0.000 2.316 105 A HA 0.225 4.593 4.320 0.080 0.000 0.324 105 A C -0.764 176.696 177.584 -0.207 0.000 1.375 105 A CA -0.812 51.122 52.037 -0.170 0.000 0.882 105 A CB 0.176 19.127 19.000 -0.081 0.000 1.152 105 A HN 0.664 nan 8.150 nan 0.000 0.512 106 H N 1.544 120.641 119.070 0.044 0.000 2.525 106 H HA 0.613 5.217 4.556 0.080 0.000 0.339 106 H C 0.374 175.727 175.328 0.041 0.000 1.109 106 H CA 0.806 56.888 56.048 0.058 0.000 1.352 106 H CB 1.617 31.440 29.762 0.101 0.000 1.461 106 H HN 0.829 nan 8.280 nan 0.000 0.533 107 S N 0.678 116.462 115.700 0.140 0.000 2.615 107 S HA 0.220 4.738 4.470 0.080 0.000 0.268 107 S C -0.204 174.425 174.600 0.048 0.000 1.146 107 S CA -0.861 57.384 58.200 0.074 0.000 0.818 107 S CB 1.052 64.267 63.200 0.025 0.000 1.111 107 S HN 0.686 nan 8.310 nan 0.000 0.465 108 T N -0.578 113.978 114.554 0.004 0.000 2.813 108 T HA 0.598 4.996 4.350 0.080 0.000 0.297 108 T C 1.756 176.423 174.700 -0.055 0.000 1.036 108 T CA -0.135 61.938 62.100 -0.044 0.000 1.044 108 T CB 0.305 69.091 68.868 -0.137 0.000 0.993 108 T HN 1.539 nan 8.240 nan 0.000 0.535 109 A N 1.006 123.786 122.820 -0.066 0.000 1.908 109 A HA -0.032 4.336 4.320 0.080 0.000 0.218 109 A C 2.175 179.711 177.584 -0.080 0.000 1.181 109 A CA 1.708 53.709 52.037 -0.060 0.000 0.627 109 A CB -1.056 17.908 19.000 -0.059 0.000 0.818 109 A HN 0.832 nan 8.150 nan 0.000 0.445 110 L N -0.251 120.892 121.223 -0.134 0.000 2.017 110 L HA -0.121 4.267 4.340 0.080 0.000 0.208 110 L C 2.496 179.302 176.870 -0.107 0.000 1.073 110 L CA 2.850 57.602 54.840 -0.146 0.000 0.745 110 L CB -1.203 40.705 42.059 -0.251 0.000 0.894 110 L HN 0.384 nan 8.230 nan 0.000 0.432 111 T N -0.038 114.452 114.554 -0.107 0.000 2.720 111 T HA -0.195 4.203 4.350 0.080 0.000 0.268 111 T C 1.900 176.576 174.700 -0.040 0.000 1.037 111 T CA 1.469 63.528 62.100 -0.068 0.000 1.144 111 T CB -0.579 68.257 68.868 -0.053 0.000 0.864 111 T HN 0.542 nan 8.240 nan 0.000 0.444 112 A N 2.063 124.864 122.820 -0.032 0.000 1.877 112 A HA -0.190 4.178 4.320 0.080 0.000 0.216 112 A C 2.224 179.808 177.584 -0.000 0.000 1.186 112 A CA 2.041 54.071 52.037 -0.011 0.000 0.620 112 A CB -0.646 18.347 19.000 -0.010 0.000 0.822 112 A HN 0.789 nan 8.150 nan 0.000 0.443 113 E N 0.058 120.250 120.200 -0.014 0.000 2.106 113 E HA -0.121 4.277 4.350 0.080 0.000 0.192 113 E C 1.862 178.470 176.600 0.012 0.000 0.984 113 E CA 1.125 57.523 56.400 -0.003 0.000 0.806 113 E CB -0.535 29.155 29.700 -0.016 0.000 0.750 113 E HN 0.557 nan 8.360 nan 0.000 0.458 114 L N 1.033 122.258 121.223 0.003 0.000 2.046 114 L HA -0.185 4.203 4.340 0.080 0.000 0.208 114 L C 2.857 179.770 176.870 0.072 0.000 1.077 114 L CA 1.193 56.049 54.840 0.027 0.000 0.747 114 L CB -0.672 41.387 42.059 0.000 0.000 0.896 114 L HN 0.308 nan 8.230 nan 0.000 0.432 115 A N 0.263 123.120 122.820 0.061 0.000 1.873 115 A HA -0.301 4.067 4.320 0.080 0.000 0.218 115 A C 2.409 180.107 177.584 0.189 0.000 1.193 115 A CA 2.297 54.412 52.037 0.129 0.000 0.629 115 A CB -0.580 18.457 19.000 0.062 0.000 0.826 115 A HN 0.354 nan 8.150 nan 0.000 0.447 116 K N -0.225 120.237 120.400 0.103 0.000 2.009 116 K HA -0.229 4.139 4.320 0.080 0.000 0.210 116 K C 2.219 178.858 176.600 0.066 0.000 1.049 116 K CA 1.968 58.300 56.287 0.075 0.000 0.929 116 K CB -0.243 32.281 32.500 0.041 0.000 0.714 116 K HN 0.436 nan 8.250 nan 0.000 0.440 117 K N 0.325 120.762 120.400 0.061 0.000 2.113 117 K HA -0.149 4.219 4.320 0.080 0.000 0.208 117 K C 1.108 177.747 176.600 0.065 0.000 1.047 117 K CA 1.784 58.102 56.287 0.052 0.000 0.928 117 K CB -0.017 32.511 32.500 0.047 0.000 0.716 117 K HN 0.213 nan 8.250 nan 0.000 0.446 118 N N -0.457 118.315 118.700 0.119 0.000 2.383 118 N HA 0.036 4.824 4.740 0.080 0.000 0.192 118 N C 0.589 176.100 175.510 0.002 0.000 1.141 118 N CA 0.994 54.128 53.050 0.140 0.000 0.851 118 N CB 1.018 39.684 38.487 0.298 0.000 0.976 118 N HN 0.479 nan 8.380 nan 0.000 0.465 119 G N -0.047 108.739 108.800 -0.023 0.000 2.157 119 G HA2 -0.277 3.731 3.960 0.080 0.000 0.248 119 G HA3 -0.277 3.731 3.960 0.080 0.000 0.248 119 G C -0.368 174.389 174.900 -0.239 0.000 0.979 119 G CA -0.214 44.797 45.100 -0.147 0.000 0.650 119 G HN 0.325 nan 8.290 nan 0.000 0.529 120 Y N 0.944 121.255 120.300 0.019 0.000 2.335 120 Y HA 0.541 5.140 4.550 0.081 0.000 0.323 120 Y C 1.156 177.062 175.900 0.010 0.000 1.224 120 Y CA -0.645 57.465 58.100 0.017 0.000 1.241 120 Y CB 0.654 39.126 38.460 0.021 0.000 1.235 120 Y HN 0.216 nan 8.280 nan 0.000 0.492 121 E N 1.195 121.503 120.200 0.181 0.000 2.404 121 E HA 0.022 4.420 4.350 0.080 0.000 0.261 121 E C -0.829 175.829 176.600 0.096 0.000 1.074 121 E CA -0.135 56.326 56.400 0.101 0.000 0.917 121 E CB 0.451 30.195 29.700 0.073 0.000 0.965 121 E HN 0.530 nan 8.360 nan 0.000 0.433 122 E N 3.237 123.470 120.200 0.054 0.000 2.259 122 E HA 0.152 4.550 4.350 0.080 0.000 0.281 122 E C -2.027 174.579 176.600 0.011 0.000 1.027 122 E CA -1.875 54.546 56.400 0.034 0.000 0.838 122 E CB 0.895 30.608 29.700 0.022 0.000 1.066 122 E HN 0.294 nan 8.360 nan 0.000 0.401 123 P HA 0.022 nan 4.420 nan 0.000 0.286 123 P C 0.578 177.865 177.300 -0.021 0.000 1.293 123 P CA -0.179 62.909 63.100 -0.021 0.000 0.770 123 P CB 0.824 32.513 31.700 -0.018 0.000 1.206 124 L N -1.578 119.623 121.223 -0.036 0.000 2.291 124 L HA 0.043 4.431 4.340 0.080 0.000 0.214 124 L C 1.700 178.573 176.870 0.005 0.000 1.120 124 L CA 1.215 56.040 54.840 -0.024 0.000 0.799 124 L CB -1.275 40.756 42.059 -0.046 0.000 0.925 124 L HN 0.700 nan 8.230 nan 0.000 0.446 125 G N 0.955 109.762 108.800 0.012 0.000 2.283 125 G HA2 -0.311 3.697 3.960 0.080 0.000 0.280 125 G HA3 -0.311 3.697 3.960 0.080 0.000 0.280 125 G C 0.492 175.407 174.900 0.025 0.000 1.029 125 G CA 0.705 45.810 45.100 0.009 0.000 0.840 125 G HN 0.611 nan 8.290 nan 0.000 0.505 126 D N -0.798 119.639 120.400 0.063 0.000 2.346 126 D HA 0.046 4.734 4.640 0.080 0.000 0.206 126 D C 1.409 177.757 176.300 0.080 0.000 1.001 126 D CA 0.016 54.065 54.000 0.082 0.000 0.871 126 D CB -0.077 40.807 40.800 0.141 0.000 0.943 126 D HN 0.502 nan 8.370 nan 0.000 0.518 127 L N 1.423 122.696 121.223 0.083 0.000 2.380 127 L HA 0.141 4.529 4.340 0.080 0.000 0.273 127 L C 1.000 177.897 176.870 0.045 0.000 1.138 127 L CA -0.467 54.418 54.840 0.075 0.000 0.832 127 L CB 0.873 42.987 42.059 0.092 0.000 1.124 127 L HN -0.106 nan 8.230 nan 0.000 0.454 128 Q N 1.357 121.192 119.800 0.059 0.000 2.394 128 Q HA 0.258 4.646 4.340 0.080 0.000 0.166 128 Q C 1.298 177.350 176.000 0.086 0.000 1.037 128 Q CA -0.282 55.551 55.803 0.051 0.000 1.023 128 Q CB 0.022 28.793 28.738 0.055 0.000 2.067 128 Q HN 0.584 nan 8.270 nan 0.000 0.502 129 T N -0.121 114.501 114.554 0.114 0.000 2.777 129 T HA 0.036 4.434 4.350 0.080 0.000 0.266 129 T C 0.524 175.404 174.700 0.301 0.000 1.040 129 T CA 0.780 63.002 62.100 0.204 0.000 1.141 129 T CB 0.129 69.117 68.868 0.201 0.000 0.868 129 T HN 0.166 nan 8.240 nan 0.000 0.444 130 V N 1.660 121.713 119.914 0.233 0.000 2.483 130 V HA 0.476 4.644 4.120 0.080 0.000 0.297 130 V C -0.558 175.623 176.094 0.145 0.000 1.027 130 V CA -0.711 61.727 62.300 0.230 0.000 0.855 130 V CB 1.952 33.862 31.823 0.144 0.000 0.995 130 V HN 0.160 nan 8.190 nan 0.000 0.424 131 T N 4.092 118.734 114.554 0.147 0.000 2.886 131 T HA 0.467 4.865 4.350 0.080 0.000 0.292 131 T C -0.608 174.142 174.700 0.083 0.000 1.012 131 T CA -0.588 61.567 62.100 0.092 0.000 0.982 131 T CB 1.407 70.322 68.868 0.079 0.000 1.018 131 T HN 0.643 nan 8.240 nan 0.000 0.451 132 N N 2.157 120.879 118.700 0.038 0.000 2.417 132 N HA 0.631 5.419 4.740 0.080 0.000 0.274 132 N C -1.087 174.387 175.510 -0.061 0.000 0.987 132 N CA -0.465 52.596 53.050 0.018 0.000 0.912 132 N CB 1.074 39.575 38.487 0.024 0.000 1.177 132 N HN 0.404 nan 8.380 nan 0.000 0.490 133 L N 1.316 122.474 121.223 -0.109 0.000 2.333 133 L HA 0.600 4.988 4.340 0.080 0.000 0.269 133 L C -0.149 176.498 176.870 -0.372 0.000 1.010 133 L CA -0.888 53.760 54.840 -0.321 0.000 0.818 133 L CB 1.880 43.697 42.059 -0.404 0.000 1.306 133 L HN 0.339 nan 8.230 nan 0.000 0.430 134 K N 1.623 121.671 120.400 -0.587 0.000 2.541 134 K HA 0.535 4.903 4.320 0.080 0.000 0.250 134 K C -1.883 174.374 176.600 -0.571 0.000 0.950 134 K CA -0.396 55.653 56.287 -0.398 0.000 0.805 134 K CB 1.214 33.595 32.500 -0.198 0.000 1.166 134 K HN 0.309 nan 8.250 nan 0.000 0.430 135 F N 3.686 123.628 119.950 -0.013 0.000 2.382 135 F HA 0.375 4.949 4.527 0.079 0.000 0.361 135 F C 1.153 176.951 175.800 -0.002 0.000 1.109 135 F CA 0.081 58.077 58.000 -0.007 0.000 1.031 135 F CB 1.514 40.509 39.000 -0.008 0.000 1.234 135 F HN 0.909 nan 8.300 nan 0.000 0.445 136 G N 3.518 112.394 108.800 0.126 0.000 2.634 136 G HA2 -0.466 3.542 3.960 0.080 0.000 0.318 136 G HA3 -0.466 3.542 3.960 0.080 0.000 0.318 136 G C 1.265 176.195 174.900 0.048 0.000 1.207 136 G CA 0.880 46.025 45.100 0.075 0.000 0.987 136 G HN 0.672 nan 8.290 nan 0.000 0.547 137 N N 0.305 119.038 118.700 0.056 0.000 2.415 137 N HA 0.181 4.969 4.740 0.080 0.000 0.176 137 N C 1.373 176.906 175.510 0.039 0.000 1.042 137 N CA 1.306 54.377 53.050 0.034 0.000 0.902 137 N CB -0.148 38.360 38.487 0.036 0.000 0.986 137 N HN 0.629 nan 8.380 nan 0.000 0.447 138 M N 1.715 121.371 119.600 0.094 0.000 2.184 138 M HA 0.191 4.719 4.480 0.080 0.000 0.351 138 M C -0.665 175.703 176.300 0.114 0.000 1.395 138 M CA -0.059 55.318 55.300 0.129 0.000 1.117 138 M CB 0.467 33.181 32.600 0.189 0.000 1.708 138 M HN -0.091 nan 8.290 nan 0.000 0.468 139 K N 3.760 124.188 120.400 0.047 0.000 2.156 139 K HA 0.714 5.082 4.320 0.080 0.000 0.271 139 K C -1.408 175.225 176.600 0.055 0.000 0.995 139 K CA -0.767 55.529 56.287 0.016 0.000 0.890 139 K CB 1.552 34.030 32.500 -0.038 0.000 1.073 139 K HN 0.533 nan 8.250 nan 0.000 0.454 140 V N 2.282 122.244 119.914 0.079 0.000 2.668 140 V HA 0.237 4.405 4.120 0.080 0.000 0.304 140 V C -0.842 175.330 176.094 0.129 0.000 1.071 140 V CA -0.852 61.526 62.300 0.130 0.000 0.894 140 V CB 1.736 33.713 31.823 0.257 0.000 1.008 140 V HN 0.796 nan 8.190 nan 0.000 0.425 141 E N 2.781 123.096 120.200 0.192 0.000 2.183 141 E HA 0.680 5.078 4.350 0.080 0.000 0.271 141 E C -0.535 176.232 176.600 0.279 0.000 0.919 141 E CA -0.459 56.087 56.400 0.243 0.000 0.781 141 E CB 1.927 31.838 29.700 0.352 0.000 1.140 141 E HN 0.828 nan 8.360 nan 0.000 0.402 142 T N 1.184 115.888 114.554 0.250 0.000 2.859 142 T HA 0.570 4.968 4.350 0.080 0.000 0.281 142 T C -0.780 174.147 174.700 0.378 0.000 1.005 142 T CA -0.744 61.520 62.100 0.273 0.000 1.025 142 T CB 0.917 69.903 68.868 0.197 0.000 0.977 142 T HN 0.331 nan 8.240 nan 0.000 0.458 143 F N 3.494 123.558 119.950 0.189 0.000 2.579 143 F HA 0.481 5.054 4.527 0.077 0.000 0.325 143 F C -1.739 174.159 175.800 0.163 0.000 1.162 143 F CA -2.440 55.663 58.000 0.170 0.000 0.946 143 F CB 1.440 40.565 39.000 0.209 0.000 1.211 143 F HN 0.787 nan 8.300 nan 0.000 0.447 144 Y N 9.657 129.786 120.300 -0.286 0.000 2.504 144 Y HA 0.448 5.048 4.550 0.083 0.000 0.351 144 Y C -1.912 173.400 175.900 -0.981 0.000 0.988 144 Y CA -2.634 55.180 58.100 -0.478 0.000 1.239 144 Y CB 1.023 39.344 38.460 -0.231 0.000 1.128 144 Y HN 0.433 nan 8.280 nan 0.000 0.525 145 P HA 0.282 nan 4.420 nan 0.000 0.261 145 P C 0.153 176.856 177.300 -0.995 0.000 1.268 145 P CA 0.993 63.284 63.100 -1.349 0.000 0.833 145 P CB 0.591 31.802 31.700 -0.814 0.000 1.231 146 G N 0.353 108.207 108.800 -1.576 0.000 2.384 146 G HA2 -0.093 3.915 3.960 0.080 0.000 0.668 146 G HA3 -0.093 3.915 3.960 0.080 0.000 0.668 146 G C -1.365 173.135 174.900 -0.666 0.000 1.280 146 G CA -1.001 43.513 45.100 -0.977 0.000 0.992 146 G HN 0.100 nan 8.290 nan 0.000 0.512 147 K N -0.005 120.179 120.400 -0.360 0.000 2.154 147 K HA 0.622 4.990 4.320 0.080 0.000 0.264 147 K C 0.968 177.394 176.600 -0.291 0.000 1.008 147 K CA 0.213 56.302 56.287 -0.331 0.000 0.937 147 K CB 1.522 33.693 32.500 -0.548 0.000 1.002 147 K HN 1.103 nan 8.250 nan 0.000 0.469 148 G N 0.092 108.645 108.800 -0.412 0.000 3.554 148 G HA2 -0.121 3.887 3.960 0.080 0.000 0.168 148 G HA3 -0.121 3.887 3.960 0.080 0.000 0.168 148 G C 0.588 174.740 174.900 -1.246 0.000 1.271 148 G CA -0.075 44.494 45.100 -0.885 0.000 1.339 148 G HN 0.737 nan 8.290 nan 0.000 0.731 149 H N 1.225 119.149 119.070 -1.911 0.000 2.352 149 H HA 0.102 4.705 4.556 0.078 0.000 0.299 149 H C 1.292 176.258 175.328 -0.605 0.000 1.097 149 H CA 2.670 57.904 56.048 -1.355 0.000 1.311 149 H CB -0.104 29.116 29.762 -0.904 0.000 1.377 149 H HN 0.592 nan 8.280 nan 0.000 0.504 150 T N -3.004 111.164 114.554 -0.643 0.000 2.838 150 T HA 0.172 4.570 4.350 0.080 0.000 0.292 150 T C 0.895 175.468 174.700 -0.212 0.000 1.113 150 T CA -0.330 61.526 62.100 -0.407 0.000 1.008 150 T CB 1.584 70.117 68.868 -0.559 0.000 1.259 150 T HN 0.475 nan 8.240 nan 0.000 0.520 151 E N 0.283 120.421 120.200 -0.104 0.000 2.347 151 E HA -0.091 4.307 4.350 0.080 0.000 0.196 151 E C 0.728 177.242 176.600 -0.143 0.000 1.008 151 E CA 1.183 57.402 56.400 -0.301 0.000 0.852 151 E CB -0.179 29.303 29.700 -0.363 0.000 0.783 151 E HN 0.726 nan 8.360 nan 0.000 0.505 152 D N 1.202 121.527 120.400 -0.125 0.000 2.441 152 D HA -0.094 4.594 4.640 0.080 0.000 0.210 152 D C -0.086 176.221 176.300 0.012 0.000 1.102 152 D CA -0.405 53.531 54.000 -0.107 0.000 0.840 152 D CB -0.816 39.902 40.800 -0.138 0.000 0.990 152 D HN 0.304 nan 8.370 nan 0.000 0.505 153 N N 2.006 120.670 118.700 -0.059 0.000 2.357 153 N HA 0.017 4.805 4.740 0.080 0.000 0.257 153 N C 0.527 176.062 175.510 0.043 0.000 1.250 153 N CA 0.086 53.078 53.050 -0.096 0.000 0.862 153 N CB 0.826 39.130 38.487 -0.306 0.000 1.066 153 N HN 0.318 nan 8.380 nan 0.000 0.468 154 I N -1.801 118.804 120.570 0.059 0.000 2.910 154 I HA 0.659 4.877 4.170 0.080 0.000 0.310 154 I C 0.014 176.172 176.117 0.068 0.000 1.043 154 I CA -1.379 59.970 61.300 0.083 0.000 1.053 154 I CB 1.821 39.901 38.000 0.134 0.000 1.242 154 I HN 0.394 nan 8.210 nan 0.000 0.452 155 V N 1.761 121.741 119.914 0.110 0.000 2.994 155 V HA 0.779 4.947 4.120 0.080 0.000 0.318 155 V C -0.426 175.805 176.094 0.228 0.000 1.085 155 V CA -0.680 61.722 62.300 0.171 0.000 0.998 155 V CB 1.673 33.627 31.823 0.218 0.000 1.063 155 V HN 0.646 nan 8.190 nan 0.000 0.447 156 V N 2.416 122.448 119.914 0.196 0.000 2.588 156 V HA 0.472 4.640 4.120 0.080 0.000 0.304 156 V C -0.921 175.296 176.094 0.205 0.000 1.042 156 V CA -0.352 62.067 62.300 0.198 0.000 0.877 156 V CB 1.806 33.713 31.823 0.140 0.000 0.996 156 V HN 1.057 nan 8.190 nan 0.000 0.425 157 W N 6.431 127.690 121.300 -0.069 0.000 2.656 157 W HA 0.632 5.339 4.660 0.078 0.000 0.327 157 W C -1.787 174.687 176.519 -0.075 0.000 1.041 157 W CA -0.973 56.233 57.345 -0.232 0.000 1.229 157 W CB 1.838 31.001 29.460 -0.495 0.000 1.397 157 W HN 0.441 nan 8.180 nan 0.000 0.479 158 L N 9.111 129.991 121.223 -0.572 0.000 2.321 158 L HA 0.237 4.625 4.340 0.080 0.000 0.272 158 L C -1.192 175.159 176.870 -0.866 0.000 1.050 158 L CA -1.669 52.904 54.840 -0.445 0.000 0.893 158 L CB 1.166 43.154 42.059 -0.117 0.000 1.272 158 L HN 0.246 nan 8.230 nan 0.000 0.435 159 P HA -0.167 nan 4.420 nan 0.000 0.222 159 P C 0.877 177.935 177.300 -0.403 0.000 1.147 159 P CA 1.118 63.864 63.100 -0.590 0.000 0.790 159 P CB 0.417 32.077 31.700 -0.066 0.000 0.780 160 Q N -1.723 117.804 119.800 -0.454 0.000 2.435 160 Q HA -0.067 4.321 4.340 0.080 0.000 0.207 160 Q C 0.858 176.402 176.000 -0.760 0.000 0.956 160 Q CA 1.035 56.477 55.803 -0.602 0.000 0.917 160 Q CB -0.232 28.044 28.738 -0.770 0.000 0.997 160 Q HN 0.440 nan 8.270 nan 0.000 0.497 161 Y N -1.135 118.987 120.300 -0.297 0.000 2.471 161 Y HA 0.259 4.857 4.550 0.079 0.000 0.249 161 Y C -0.112 175.587 175.900 -0.336 0.000 1.116 161 Y CA -0.741 57.202 58.100 -0.261 0.000 1.240 161 Y CB 0.269 38.589 38.460 -0.233 0.000 1.251 161 Y HN 0.006 nan 8.280 nan 0.000 0.527 162 N N 1.302 119.712 118.700 -0.483 0.000 2.727 162 N HA -0.209 4.579 4.740 0.080 0.000 0.249 162 N C -0.886 174.309 175.510 -0.526 0.000 1.048 162 N CA 0.371 53.012 53.050 -0.683 0.000 0.714 162 N CB -1.143 37.336 38.487 -0.013 0.000 0.959 162 N HN 0.291 nan 8.380 nan 0.000 0.544 163 I N 1.242 121.427 120.570 -0.642 0.000 2.354 163 I HA 0.324 4.541 4.170 0.080 0.000 0.292 163 I C -0.172 175.834 176.117 -0.184 0.000 0.989 163 I CA -0.743 60.404 61.300 -0.255 0.000 1.188 163 I CB 1.581 39.478 38.000 -0.171 0.000 1.342 163 I HN 0.009 nan 8.210 nan 0.000 0.457 164 L N 8.221 129.510 121.223 0.110 0.000 2.313 164 L HA 0.501 4.889 4.340 0.080 0.000 0.283 164 L C -0.702 176.234 176.870 0.112 0.000 1.013 164 L CA -0.392 54.583 54.840 0.226 0.000 0.816 164 L CB 1.613 43.852 42.059 0.300 0.000 1.236 164 L HN 0.284 nan 8.230 nan 0.000 0.419 165 V N 6.022 125.994 119.914 0.097 0.000 2.368 165 V HA 0.331 4.499 4.120 0.080 0.000 0.266 165 V C 1.232 177.383 176.094 0.095 0.000 1.045 165 V CA 0.286 62.627 62.300 0.069 0.000 0.899 165 V CB 0.606 32.459 31.823 0.050 0.000 1.006 165 V HN 0.977 nan 8.190 nan 0.000 0.470 166 G N 3.113 111.965 108.800 0.087 0.000 2.551 166 G HA2 0.364 4.372 3.960 0.080 0.000 0.216 166 G HA3 0.364 4.372 3.960 0.080 0.000 0.216 166 G C 0.993 175.935 174.900 0.071 0.000 1.137 166 G CA 0.675 45.834 45.100 0.099 0.000 0.798 166 G HN 1.246 nan 8.290 nan 0.000 0.536 167 G N 0.792 109.626 108.800 0.056 0.000 2.581 167 G HA2 -0.331 3.677 3.960 0.080 0.000 0.291 167 G HA3 -0.331 3.677 3.960 0.080 0.000 0.291 167 G C 0.598 175.501 174.900 0.004 0.000 1.277 167 G CA 0.416 45.547 45.100 0.052 0.000 0.959 167 G HN 0.218 nan 8.290 nan 0.000 0.554 168 D N 0.069 120.413 120.400 -0.093 0.000 2.363 168 D HA 0.038 4.726 4.640 0.080 0.000 0.226 168 D C 2.452 178.669 176.300 -0.138 0.000 1.020 168 D CA 0.613 54.462 54.000 -0.252 0.000 0.892 168 D CB 0.159 40.448 40.800 -0.852 0.000 0.900 168 D HN 0.248 nan 8.370 nan 0.000 0.531 169 L N 0.471 121.656 121.223 -0.064 0.000 2.191 169 L HA -0.074 4.314 4.340 0.080 0.000 0.212 169 L C 0.406 177.531 176.870 0.426 0.000 1.103 169 L CA 1.030 55.929 54.840 0.098 0.000 0.769 169 L CB 0.295 42.356 42.059 0.003 0.000 0.908 169 L HN -0.268 nan 8.230 nan 0.000 0.438 170 V N 1.297 121.357 119.914 0.242 0.000 2.409 170 V HA 0.366 4.534 4.120 0.080 0.000 0.291 170 V C -0.211 175.999 176.094 0.195 0.000 1.020 170 V CA -1.082 61.349 62.300 0.217 0.000 0.848 170 V CB 1.382 33.300 31.823 0.159 0.000 0.990 170 V HN -0.031 nan 8.190 nan 0.000 0.430 171 K N 2.637 123.147 120.400 0.183 0.000 2.143 171 K HA 0.489 4.857 4.320 0.080 0.000 0.272 171 K C 0.439 177.189 176.600 0.250 0.000 1.001 171 K CA -0.203 56.200 56.287 0.194 0.000 0.915 171 K CB 1.883 34.447 32.500 0.107 0.000 1.047 171 K HN 0.833 nan 8.250 nan 0.000 0.458 172 S N 0.588 116.415 115.700 0.212 0.000 2.600 172 S HA 0.047 4.565 4.470 0.080 0.000 0.265 172 S C 1.190 175.851 174.600 0.102 0.000 1.325 172 S CA -0.241 58.046 58.200 0.146 0.000 1.002 172 S CB 0.632 63.900 63.200 0.113 0.000 0.921 172 S HN 0.512 nan 8.310 nan 0.000 0.554 173 T N 2.095 116.594 114.554 -0.091 0.000 2.699 173 T HA -0.176 4.222 4.350 0.080 0.000 0.268 173 T C 2.153 176.720 174.700 -0.223 0.000 1.036 173 T CA 2.105 63.984 62.100 -0.369 0.000 1.147 173 T CB -0.936 67.802 68.868 -0.217 0.000 0.862 173 T HN 0.931 nan 8.240 nan 0.000 0.446 174 S N 1.532 117.206 115.700 -0.044 0.000 2.447 174 S HA 0.226 4.744 4.470 0.080 0.000 0.233 174 S C 1.178 175.824 174.600 0.076 0.000 1.006 174 S CA 0.317 58.525 58.200 0.013 0.000 0.957 174 S CB -0.406 62.813 63.200 0.031 0.000 0.773 174 S HN 0.562 nan 8.310 nan 0.000 0.507 175 A N 1.762 124.672 122.820 0.150 0.000 2.444 175 A HA 0.437 4.805 4.320 0.080 0.000 0.273 175 A C 0.903 178.633 177.584 0.243 0.000 1.136 175 A CA -0.520 51.628 52.037 0.185 0.000 0.799 175 A CB 0.239 19.352 19.000 0.189 0.000 1.081 175 A HN 0.185 nan 8.150 nan 0.000 0.509 176 K N 1.476 121.953 120.400 0.128 0.000 2.358 176 K HA 0.157 4.525 4.320 0.080 0.000 0.197 176 K C -0.468 176.152 176.600 0.034 0.000 1.025 176 K CA 0.736 57.084 56.287 0.101 0.000 1.104 176 K CB 0.027 32.568 32.500 0.068 0.000 0.855 176 K HN 0.985 nan 8.250 nan 0.000 0.531 177 D N -2.921 117.487 120.400 0.013 0.000 2.768 177 D HA 0.149 4.837 4.640 0.080 0.000 0.327 177 D C 0.361 176.641 176.300 -0.033 0.000 1.302 177 D CA -0.785 53.198 54.000 -0.028 0.000 0.897 177 D CB 0.304 41.103 40.800 -0.001 0.000 1.420 177 D HN -0.203 nan 8.370 nan 0.000 0.494 178 L N 0.261 121.463 121.223 -0.035 0.000 2.599 178 L HA 0.385 4.773 4.340 0.080 0.000 0.230 178 L C 1.505 178.485 176.870 0.184 0.000 1.141 178 L CA 0.650 55.493 54.840 0.004 0.000 0.877 178 L CB -1.130 40.886 42.059 -0.070 0.000 1.009 178 L HN 0.821 nan 8.230 nan 0.000 0.447 179 G N 0.976 109.855 108.800 0.132 0.000 2.528 179 G HA2 -0.389 3.619 3.960 0.080 0.000 0.262 179 G HA3 -0.389 3.619 3.960 0.080 0.000 0.262 179 G C 0.005 175.014 174.900 0.182 0.000 1.200 179 G CA 0.083 45.276 45.100 0.154 0.000 0.951 179 G HN 0.406 nan 8.290 nan 0.000 0.566 180 N N 0.808 119.642 118.700 0.223 0.000 2.406 180 N HA 0.304 5.092 4.740 0.080 0.000 0.265 180 N C 1.251 176.876 175.510 0.191 0.000 1.203 180 N CA 0.757 53.917 53.050 0.184 0.000 0.945 180 N CB 0.973 39.563 38.487 0.172 0.000 1.165 180 N HN 1.468 nan 8.380 nan 0.000 0.485 181 V N 1.595 121.589 119.914 0.133 0.000 3.444 181 V HA 0.398 4.566 4.120 0.080 0.000 0.308 181 V C 1.654 177.756 176.094 0.014 0.000 1.371 181 V CA 0.452 62.818 62.300 0.109 0.000 1.141 181 V CB -0.568 31.337 31.823 0.136 0.000 1.037 181 V HN 0.530 nan 8.190 nan 0.000 0.433 182 A N 0.934 123.761 122.820 0.011 0.000 1.940 182 A HA -0.166 4.202 4.320 0.080 0.000 0.219 182 A C 1.667 179.219 177.584 -0.053 0.000 1.176 182 A CA 2.201 54.230 52.037 -0.013 0.000 0.631 182 A CB -0.422 18.583 19.000 0.008 0.000 0.814 182 A HN 0.579 nan 8.150 nan 0.000 0.446 183 D N -0.781 119.591 120.400 -0.048 0.000 2.424 183 D HA 0.455 5.143 4.640 0.080 0.000 0.220 183 D C 0.364 176.537 176.300 -0.212 0.000 1.150 183 D CA 0.621 54.570 54.000 -0.084 0.000 0.831 183 D CB 0.275 41.120 40.800 0.074 0.000 0.981 183 D HN 0.431 nan 8.370 nan 0.000 0.500 184 A N 0.069 122.742 122.820 -0.245 0.000 2.269 184 A HA 0.591 4.959 4.320 0.080 0.000 0.327 184 A C -1.076 176.309 177.584 -0.331 0.000 1.112 184 A CA -0.456 51.465 52.037 -0.192 0.000 0.865 184 A CB 0.773 19.776 19.000 0.005 0.000 1.227 184 A HN 0.078 nan 8.150 nan 0.000 0.498 185 Y N 1.044 121.332 120.300 -0.020 0.000 2.787 185 Y HA 0.305 4.901 4.550 0.077 0.000 0.352 185 Y C 1.184 177.176 175.900 0.154 0.000 1.027 185 Y CA -0.520 57.599 58.100 0.030 0.000 1.219 185 Y CB 1.291 39.731 38.460 -0.032 0.000 1.110 185 Y HN 0.473 nan 8.280 nan 0.000 0.614 186 V N -1.729 118.331 119.914 0.243 0.000 2.970 186 V HA -0.139 4.029 4.120 0.080 0.000 0.260 186 V C 1.640 177.852 176.094 0.195 0.000 1.100 186 V CA 1.906 64.378 62.300 0.288 0.000 1.122 186 V CB -0.075 31.847 31.823 0.165 0.000 0.721 186 V HN 0.548 nan 8.190 nan 0.000 0.483 187 N N 1.515 120.309 118.700 0.158 0.000 2.109 187 N HA -0.099 4.689 4.740 0.080 0.000 0.188 187 N C 1.867 177.456 175.510 0.132 0.000 1.034 187 N CA 1.942 55.061 53.050 0.115 0.000 0.846 187 N CB -0.253 38.286 38.487 0.088 0.000 1.010 187 N HN 0.670 nan 8.380 nan 0.000 0.425 188 E N -1.121 119.177 120.200 0.162 0.000 2.274 188 E HA -0.144 4.254 4.350 0.080 0.000 0.194 188 E C 1.250 177.945 176.600 0.158 0.000 0.996 188 E CA 0.089 56.556 56.400 0.113 0.000 0.840 188 E CB -0.102 29.631 29.700 0.055 0.000 0.772 188 E HN 0.465 nan 8.360 nan 0.000 0.491 189 W N 1.850 123.157 121.300 0.012 0.000 2.338 189 W HA -0.150 4.585 4.660 0.125 0.000 0.304 189 W C 2.035 178.540 176.519 -0.025 0.000 1.212 189 W CA 1.466 58.807 57.345 -0.006 0.000 1.264 189 W CB -0.504 28.968 29.460 0.019 0.000 1.142 189 W HN -0.034 nan 8.180 nan 0.000 0.512 190 S N -0.193 115.631 115.700 0.207 0.000 2.368 190 S HA -0.183 4.335 4.470 0.080 0.000 0.225 190 S C 1.771 176.414 174.600 0.072 0.000 1.030 190 S CA 2.174 60.420 58.200 0.078 0.000 0.999 190 S CB -0.743 62.467 63.200 0.016 0.000 0.844 190 S HN 0.238 nan 8.310 nan 0.000 0.459 191 T N 2.085 116.675 114.554 0.060 0.000 2.746 191 T HA -0.069 4.329 4.350 0.080 0.000 0.267 191 T C 2.143 176.846 174.700 0.005 0.000 1.039 191 T CA 1.488 63.602 62.100 0.022 0.000 1.142 191 T CB -0.395 68.476 68.868 0.005 0.000 0.866 191 T HN 0.336 nan 8.240 nan 0.000 0.444 192 S N 1.071 116.774 115.700 0.004 0.000 2.368 192 S HA -0.009 4.509 4.470 0.080 0.000 0.225 192 S C 2.034 176.638 174.600 0.006 0.000 1.030 192 S CA 0.890 59.047 58.200 -0.071 0.000 0.999 192 S CB -0.410 62.703 63.200 -0.146 0.000 0.844 192 S HN 0.397 nan 8.310 nan 0.000 0.459 193 I N 1.711 122.345 120.570 0.108 0.000 2.179 193 I HA -0.172 4.046 4.170 0.080 0.000 0.242 193 I C 2.565 178.725 176.117 0.071 0.000 1.088 193 I CA 1.099 62.470 61.300 0.118 0.000 1.357 193 I CB -0.310 37.771 38.000 0.135 0.000 1.051 193 I HN 0.177 nan 8.210 nan 0.000 0.409 194 E N 0.722 120.950 120.200 0.046 0.000 2.097 194 E HA -0.251 4.147 4.350 0.080 0.000 0.196 194 E C 1.821 178.434 176.600 0.021 0.000 1.000 194 E CA 1.503 57.917 56.400 0.024 0.000 0.804 194 E CB -0.700 29.007 29.700 0.011 0.000 0.740 194 E HN 0.636 nan 8.360 nan 0.000 0.454 195 N N 0.056 118.774 118.700 0.030 0.000 2.166 195 N HA -0.124 4.664 4.740 0.080 0.000 0.186 195 N C 1.956 177.552 175.510 0.144 0.000 1.019 195 N CA 0.979 54.071 53.050 0.070 0.000 0.856 195 N CB 0.105 38.626 38.487 0.056 0.000 0.993 195 N HN -0.053 nan 8.380 nan 0.000 0.426 196 V N 1.537 121.553 119.914 0.169 0.000 2.295 196 V HA -0.200 3.968 4.120 0.080 0.000 0.246 196 V C 2.182 178.297 176.094 0.035 0.000 1.049 196 V CA 1.431 63.855 62.300 0.206 0.000 1.024 196 V CB -0.524 31.442 31.823 0.239 0.000 0.648 196 V HN 0.291 nan 8.190 nan 0.000 0.447 197 L N -0.573 120.671 121.223 0.034 0.000 2.083 197 L HA -0.210 4.178 4.340 0.080 0.000 0.209 197 L C 2.559 179.384 176.870 -0.074 0.000 1.083 197 L CA 1.703 56.544 54.840 0.001 0.000 0.752 197 L CB -0.544 41.526 42.059 0.018 0.000 0.899 197 L HN 0.287 nan 8.230 nan 0.000 0.433 198 K N -0.526 119.815 120.400 -0.099 0.000 2.097 198 K HA -0.163 4.205 4.320 0.080 0.000 0.205 198 K C 2.279 178.713 176.600 -0.277 0.000 1.050 198 K CA 1.032 57.233 56.287 -0.143 0.000 0.938 198 K CB -0.088 32.346 32.500 -0.109 0.000 0.718 198 K HN 0.149 nan 8.250 nan 0.000 0.442 199 R N 0.048 120.272 120.500 -0.460 0.000 2.073 199 R HA -0.064 4.324 4.340 0.080 0.000 0.229 199 R C -0.006 175.687 176.300 -1.013 0.000 1.120 199 R CA 1.128 56.697 56.100 -0.885 0.000 0.967 199 R CB 0.232 29.638 30.300 -1.490 0.000 0.862 199 R HN 0.078 nan 8.270 nan 0.000 0.436 200 Y N 0.495 120.528 120.300 -0.445 0.000 2.854 200 Y HA 0.362 4.957 4.550 0.076 0.000 0.330 200 Y C 0.429 176.168 175.900 -0.269 0.000 1.037 200 Y CA -0.919 56.834 58.100 -0.577 0.000 1.263 200 Y CB 1.141 38.984 38.460 -1.028 0.000 1.120 200 Y HN -0.151 nan 8.280 nan 0.000 0.532 201 R N 0.777 121.235 120.500 -0.070 0.000 2.236 201 R HA -0.019 4.369 4.340 0.080 0.000 0.208 201 R C -0.055 176.278 176.300 0.056 0.000 1.036 201 R CA 0.261 56.354 56.100 -0.011 0.000 1.001 201 R CB 0.039 30.321 30.300 -0.030 0.000 0.896 201 R HN 0.429 nan 8.270 nan 0.000 0.464 202 N N 0.776 119.547 118.700 0.117 0.000 2.682 202 N HA 0.221 5.009 4.740 0.080 0.000 0.252 202 N C -1.407 174.276 175.510 0.289 0.000 1.081 202 N CA -0.230 52.920 53.050 0.168 0.000 0.844 202 N CB 0.380 38.958 38.487 0.151 0.000 1.167 202 N HN -0.090 nan 8.380 nan 0.000 0.523 203 I N 2.391 123.107 120.570 0.243 0.000 2.339 203 I HA 0.297 4.515 4.170 0.080 0.000 0.290 203 I C 0.888 177.114 176.117 0.181 0.000 0.994 203 I CA -0.755 60.729 61.300 0.307 0.000 1.191 203 I CB 1.458 39.622 38.000 0.274 0.000 1.343 203 I HN 0.381 nan 8.210 nan 0.000 0.458 204 N N 4.356 123.143 118.700 0.145 0.000 2.207 204 N HA 0.101 4.889 4.740 0.080 0.000 0.182 204 N C 0.247 175.787 175.510 0.050 0.000 1.020 204 N CA 0.609 53.701 53.050 0.071 0.000 0.858 204 N CB 0.290 38.798 38.487 0.034 0.000 0.991 204 N HN 0.698 nan 8.380 nan 0.000 0.427 205 A N -0.031 122.819 122.820 0.049 0.000 2.520 205 A HA 0.564 4.932 4.320 0.080 0.000 0.298 205 A C -1.253 176.368 177.584 0.060 0.000 1.051 205 A CA -0.617 51.439 52.037 0.031 0.000 0.690 205 A CB 1.787 20.777 19.000 -0.016 0.000 1.281 205 A HN -0.061 nan 8.150 nan 0.000 0.402 206 V N 2.550 122.502 119.914 0.063 0.000 2.487 206 V HA 0.727 4.895 4.120 0.080 0.000 0.298 206 V C -1.006 175.118 176.094 0.049 0.000 1.028 206 V CA -0.478 61.868 62.300 0.076 0.000 0.860 206 V CB 1.549 33.438 31.823 0.110 0.000 0.991 206 V HN 0.844 nan 8.190 nan 0.000 0.427 207 V N 9.607 129.545 119.914 0.039 0.000 2.348 207 V HA 0.457 4.624 4.120 0.080 0.000 0.270 207 V C -1.896 174.216 176.094 0.030 0.000 1.037 207 V CA -1.340 60.970 62.300 0.016 0.000 0.872 207 V CB 1.063 32.878 31.823 -0.014 0.000 1.002 207 V HN 0.883 nan 8.190 nan 0.000 0.464 208 P HA 0.206 nan 4.420 nan 0.000 0.276 208 P C 1.069 178.368 177.300 -0.001 0.000 1.261 208 P CA -0.187 62.947 63.100 0.056 0.000 0.800 208 P CB 1.236 32.991 31.700 0.093 0.000 1.066 209 G N -0.316 108.475 108.800 -0.015 0.000 2.450 209 G HA2 -0.110 3.898 3.960 0.080 0.000 0.220 209 G HA3 -0.110 3.898 3.960 0.080 0.000 0.220 209 G C 0.421 175.019 174.900 -0.504 0.000 1.130 209 G CA 0.827 45.810 45.100 -0.196 0.000 0.760 209 G HN 0.638 nan 8.290 nan 0.000 0.557 210 H N -1.300 117.811 119.070 0.068 0.000 2.974 210 H HA 0.503 5.105 4.556 0.077 0.000 0.366 210 H C 0.498 175.871 175.328 0.074 0.000 1.155 210 H CA -0.218 55.879 56.048 0.081 0.000 1.186 210 H CB 1.588 31.417 29.762 0.112 0.000 1.799 210 H HN 0.541 nan 8.280 nan 0.000 0.541 211 G N 1.478 110.382 108.800 0.173 0.000 2.549 211 G HA2 -0.186 3.822 3.960 0.080 0.000 0.404 211 G HA3 -0.186 3.822 3.960 0.080 0.000 0.404 211 G C -0.590 174.352 174.900 0.071 0.000 1.292 211 G CA -0.607 44.564 45.100 0.118 0.000 0.935 211 G HN 0.685 nan 8.290 nan 0.000 0.512 212 E N -0.635 119.596 120.200 0.052 0.000 2.373 212 E HA 0.416 4.814 4.350 0.080 0.000 0.267 212 E C 0.884 177.499 176.600 0.025 0.000 1.032 212 E CA -0.494 55.924 56.400 0.030 0.000 0.889 212 E CB 0.917 30.628 29.700 0.019 0.000 0.984 212 E HN 0.546 nan 8.360 nan 0.000 0.425 213 V N 3.477 123.399 119.914 0.012 0.000 2.788 213 V HA 0.200 4.368 4.120 0.080 0.000 0.307 213 V C 0.990 177.090 176.094 0.011 0.000 1.069 213 V CA 1.106 63.411 62.300 0.008 0.000 1.173 213 V CB 0.861 32.678 31.823 -0.010 0.000 0.925 213 V HN 0.857 nan 8.190 nan 0.000 0.492 214 G N 3.210 112.024 108.800 0.022 0.000 3.195 214 G HA2 0.703 4.711 3.960 0.080 0.000 0.217 214 G HA3 0.703 4.711 3.960 0.080 0.000 0.217 214 G C -1.173 173.747 174.900 0.034 0.000 1.166 214 G CA 0.067 45.181 45.100 0.023 0.000 0.812 214 G HN 0.737 nan 8.290 nan 0.000 0.617 215 D N -1.600 118.826 120.400 0.044 0.000 2.846 215 D HA 0.262 4.950 4.640 0.080 0.000 0.273 215 D C 1.311 177.656 176.300 0.075 0.000 1.145 215 D CA -0.624 53.412 54.000 0.060 0.000 1.091 215 D CB 0.701 41.531 40.800 0.050 0.000 1.364 215 D HN 0.466 nan 8.370 nan 0.000 0.613 216 K N -0.381 120.069 120.400 0.083 0.000 2.207 216 K HA -0.215 4.153 4.320 0.080 0.000 0.208 216 K C 1.854 178.498 176.600 0.073 0.000 1.046 216 K CA 2.140 58.476 56.287 0.083 0.000 0.929 216 K CB -0.980 31.564 32.500 0.074 0.000 0.720 216 K HN 0.506 nan 8.250 nan 0.000 0.463 217 G N 1.187 110.024 108.800 0.061 0.000 2.450 217 G HA2 -0.233 3.775 3.960 0.080 0.000 0.220 217 G HA3 -0.233 3.775 3.960 0.080 0.000 0.220 217 G C 1.433 176.384 174.900 0.084 0.000 1.130 217 G CA 0.909 46.043 45.100 0.057 0.000 0.760 217 G HN 0.272 nan 8.290 nan 0.000 0.557 218 L N -0.271 121.006 121.223 0.091 0.000 2.093 218 L HA 0.009 4.397 4.340 0.080 0.000 0.208 218 L C 2.861 179.815 176.870 0.139 0.000 1.085 218 L CA 0.496 55.415 54.840 0.132 0.000 0.755 218 L CB -0.391 41.737 42.059 0.115 0.000 0.904 218 L HN 0.228 nan 8.230 nan 0.000 0.435 219 L N -0.536 120.753 121.223 0.109 0.000 2.056 219 L HA -0.207 4.181 4.340 0.080 0.000 0.207 219 L C 2.506 179.414 176.870 0.063 0.000 1.078 219 L CA 1.045 55.941 54.840 0.093 0.000 0.749 219 L CB -0.521 41.595 42.059 0.095 0.000 0.901 219 L HN 0.238 nan 8.230 nan 0.000 0.433 220 L N -0.886 120.378 121.223 0.068 0.000 2.046 220 L HA -0.247 4.141 4.340 0.080 0.000 0.208 220 L C 2.734 179.641 176.870 0.062 0.000 1.077 220 L CA 1.339 56.210 54.840 0.051 0.000 0.747 220 L CB -0.918 41.172 42.059 0.051 0.000 0.896 220 L HN 0.331 nan 8.230 nan 0.000 0.432 221 H N 0.433 119.496 119.070 -0.011 0.000 2.319 221 H HA -0.156 4.382 4.556 -0.030 0.000 0.299 221 H C 2.183 177.475 175.328 -0.060 0.000 1.092 221 H CA 2.236 58.269 56.048 -0.025 0.000 1.302 221 H CB -0.238 29.519 29.762 -0.008 0.000 1.373 221 H HN 0.117 nan 8.280 nan 0.000 0.497 222 T N 1.253 115.718 114.554 -0.149 0.000 2.720 222 T HA -0.140 4.258 4.350 0.080 0.000 0.268 222 T C 2.333 176.836 174.700 -0.330 0.000 1.037 222 T CA 1.465 63.386 62.100 -0.297 0.000 1.144 222 T CB -0.426 68.358 68.868 -0.141 0.000 0.864 222 T HN 0.240 nan 8.240 nan 0.000 0.444 223 L N 0.821 121.934 121.223 -0.183 0.000 2.043 223 L HA -0.189 4.199 4.340 0.080 0.000 0.212 223 L C 2.569 179.340 176.870 -0.165 0.000 1.075 223 L CA 1.634 56.382 54.840 -0.153 0.000 0.752 223 L CB -0.572 41.446 42.059 -0.067 0.000 0.891 223 L HN 0.248 nan 8.230 nan 0.000 0.432 224 D N 0.028 120.339 120.400 -0.148 0.000 2.144 224 D HA -0.154 4.534 4.640 0.080 0.000 0.200 224 D C 2.286 178.477 176.300 -0.181 0.000 0.978 224 D CA 0.921 54.848 54.000 -0.122 0.000 0.833 224 D CB 0.005 40.769 40.800 -0.059 0.000 0.961 224 D HN 0.187 nan 8.370 nan 0.000 0.470 225 L N -0.102 120.939 121.223 -0.302 0.000 2.265 225 L HA -0.095 4.293 4.340 0.080 0.000 0.215 225 L C 2.012 178.706 176.870 -0.292 0.000 1.117 225 L CA 0.489 55.135 54.840 -0.324 0.000 0.782 225 L CB -0.166 41.615 42.059 -0.464 0.000 0.914 225 L HN 0.190 nan 8.230 nan 0.000 0.441 226 L N -1.160 119.876 121.223 -0.312 0.000 2.558 226 L HA 0.020 4.408 4.340 0.080 0.000 0.225 226 L C 1.256 178.038 176.870 -0.146 0.000 1.128 226 L CA 0.083 54.761 54.840 -0.271 0.000 0.868 226 L CB -0.173 41.692 42.059 -0.323 0.000 1.006 226 L HN 0.108 nan 8.230 nan 0.000 0.454 227 K N 0.000 120.327 120.400 -0.122 0.000 2.780 227 K HA 0.000 4.368 4.320 0.080 0.000 0.191 227 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 227 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543