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 1ma3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAEX XXXXXXXXXG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR DATA SEQUENCE SE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 2.046 122.247 120.200 0.002 0.000 2.033 2 E HA -0.238 4.112 4.350 0.001 0.000 0.199 2 E C 0.825 177.427 176.600 0.005 0.000 1.011 2 E CA 2.736 59.138 56.400 0.003 0.000 0.815 2 E CB 0.105 29.808 29.700 0.004 0.000 0.755 2 E HN 0.565 nan 8.360 nan 0.000 0.451 3 D N 0.164 120.567 120.400 0.005 0.000 2.097 3 D HA -0.149 4.492 4.640 0.001 0.000 0.195 3 D C 1.940 178.245 176.300 0.008 0.000 0.989 3 D CA 1.221 55.225 54.000 0.007 0.000 0.827 3 D CB -0.303 40.502 40.800 0.008 0.000 0.966 3 D HN 0.221 nan 8.370 nan 0.000 0.456 4 E N 0.454 120.659 120.200 0.007 0.000 2.058 4 E HA -0.103 4.247 4.350 0.001 0.000 0.194 4 E C 2.306 178.909 176.600 0.006 0.000 0.997 4 E CA 0.479 56.883 56.400 0.007 0.000 0.801 4 E CB -0.221 29.480 29.700 0.003 0.000 0.746 4 E HN 0.314 nan 8.360 nan 0.000 0.450 5 I N 0.528 121.099 120.570 0.002 0.000 2.208 5 I HA -0.328 3.842 4.170 0.001 0.000 0.245 5 I C 2.635 178.755 176.117 0.006 0.000 1.097 5 I CA 1.309 62.610 61.300 0.002 0.000 1.363 5 I CB -0.246 37.754 38.000 0.000 0.000 1.051 5 I HN 0.068 nan 8.210 nan 0.000 0.413 6 R N 1.512 122.016 120.500 0.007 0.000 2.081 6 R HA -0.186 4.154 4.340 0.001 0.000 0.235 6 R C 2.254 178.561 176.300 0.011 0.000 1.131 6 R CA 1.554 57.659 56.100 0.009 0.000 0.960 6 R CB -0.041 30.264 30.300 0.008 0.000 0.856 6 R HN 0.275 nan 8.270 nan 0.000 0.436 7 K N -0.069 120.339 120.400 0.013 0.000 2.057 7 K HA -0.071 4.250 4.320 0.001 0.000 0.207 7 K C 2.129 178.742 176.600 0.021 0.000 1.049 7 K CA 1.312 57.609 56.287 0.017 0.000 0.931 7 K CB -0.130 32.382 32.500 0.020 0.000 0.714 7 K HN 0.232 nan 8.250 nan 0.000 0.440 8 A N 1.663 124.494 122.820 0.018 0.000 1.902 8 A HA -0.104 4.217 4.320 0.001 0.000 0.217 8 A C 2.401 179.995 177.584 0.018 0.000 1.181 8 A CA 1.796 53.845 52.037 0.020 0.000 0.623 8 A CB -0.688 18.318 19.000 0.011 0.000 0.818 8 A HN 0.324 nan 8.150 nan 0.000 0.443 9 A N -0.125 122.703 122.820 0.013 0.000 1.972 9 A HA -0.162 4.159 4.320 0.001 0.000 0.219 9 A C 1.893 179.486 177.584 0.015 0.000 1.169 9 A CA 1.567 53.611 52.037 0.012 0.000 0.635 9 A CB -0.487 18.519 19.000 0.010 0.000 0.810 9 A HN 0.653 nan 8.150 nan 0.000 0.446 10 E N -0.366 119.844 120.200 0.017 0.000 2.150 10 E HA -0.114 4.237 4.350 0.001 0.000 0.193 10 E C 1.841 178.455 176.600 0.022 0.000 0.985 10 E CA 1.018 57.429 56.400 0.018 0.000 0.814 10 E CB -0.244 29.466 29.700 0.017 0.000 0.752 10 E HN 0.706 nan 8.360 nan 0.000 0.466 11 I N 0.973 121.559 120.570 0.026 0.000 2.202 11 I HA -0.263 3.908 4.170 0.001 0.000 0.242 11 I C 2.359 178.496 176.117 0.034 0.000 1.091 11 I CA 0.952 62.272 61.300 0.033 0.000 1.368 11 I CB -0.160 37.865 38.000 0.042 0.000 1.058 11 I HN 0.090 nan 8.210 nan 0.000 0.410 12 L N 0.545 121.786 121.223 0.030 0.000 2.046 12 L HA -0.201 4.140 4.340 0.001 0.000 0.208 12 L C 2.878 179.762 176.870 0.023 0.000 1.077 12 L CA 1.345 56.201 54.840 0.027 0.000 0.747 12 L CB -0.797 41.273 42.059 0.018 0.000 0.896 12 L HN 0.231 nan 8.230 nan 0.000 0.432 13 A N 0.207 123.039 122.820 0.020 0.000 1.917 13 A HA -0.255 4.065 4.320 0.001 0.000 0.219 13 A C 2.333 179.929 177.584 0.020 0.000 1.182 13 A CA 2.030 54.077 52.037 0.017 0.000 0.633 13 A CB -0.367 18.642 19.000 0.015 0.000 0.819 13 A HN 0.377 nan 8.150 nan 0.000 0.448 14 K N 0.487 120.901 120.400 0.023 0.000 2.243 14 K HA 0.026 4.347 4.320 0.001 0.000 0.201 14 K C 1.060 177.680 176.600 0.033 0.000 1.051 14 K CA 0.534 56.836 56.287 0.025 0.000 0.970 14 K CB -0.094 32.420 32.500 0.024 0.000 0.755 14 K HN 0.624 nan 8.250 nan 0.000 0.465 15 S N 1.200 116.923 115.700 0.039 0.000 2.560 15 S HA -0.031 4.439 4.470 0.001 0.000 0.276 15 S C 0.633 175.266 174.600 0.056 0.000 1.350 15 S CA 0.106 58.339 58.200 0.054 0.000 1.024 15 S CB 0.810 64.049 63.200 0.064 0.000 0.864 15 S HN 0.166 nan 8.310 nan 0.000 0.536 16 K N -0.153 120.295 120.400 0.080 0.000 2.399 16 K HA 0.128 4.448 4.320 0.001 0.000 0.196 16 K C 0.058 176.731 176.600 0.123 0.000 1.103 16 K CA 0.257 56.594 56.287 0.082 0.000 0.986 16 K CB 0.305 32.856 32.500 0.084 0.000 0.952 16 K HN 0.881 nan 8.250 nan 0.000 0.541 17 H N 0.432 119.527 119.070 0.042 0.000 2.750 17 H HA 0.368 4.924 4.556 0.001 0.000 0.261 17 H C -1.510 173.855 175.328 0.061 0.000 1.387 17 H CA -0.469 55.609 56.048 0.050 0.000 1.557 17 H CB 0.655 30.454 29.762 0.063 0.000 1.756 17 H HN 0.146 nan 8.280 nan 0.000 0.580 18 A N 2.873 125.771 122.820 0.130 0.000 2.316 18 A HA 0.625 4.946 4.320 0.001 0.000 0.284 18 A C -0.673 176.977 177.584 0.110 0.000 1.115 18 A CA -0.457 51.654 52.037 0.124 0.000 0.812 18 A CB 0.930 19.959 19.000 0.050 0.000 1.064 18 A HN 0.356 nan 8.150 nan 0.000 0.489 19 V N 2.482 122.460 119.914 0.107 0.000 2.656 19 V HA 0.440 4.561 4.120 0.001 0.000 0.307 19 V C -0.385 175.588 176.094 -0.201 0.000 1.051 19 V CA -0.510 61.811 62.300 0.034 0.000 0.893 19 V CB 1.817 33.769 31.823 0.214 0.000 0.999 19 V HN 0.697 nan 8.190 nan 0.000 0.426 20 V N 4.463 124.254 119.914 -0.206 0.000 2.547 20 V HA 0.541 4.661 4.120 0.001 0.000 0.299 20 V C -0.833 175.103 176.094 -0.262 0.000 1.040 20 V CA -0.573 61.568 62.300 -0.266 0.000 0.913 20 V CB 1.740 33.453 31.823 -0.184 0.000 0.992 20 V HN 0.727 nan 8.190 nan 0.000 0.449 21 F N 3.900 123.582 119.950 -0.447 0.000 2.539 21 F HA 0.661 5.188 4.527 0.001 0.000 0.328 21 F C 0.150 175.855 175.800 -0.159 0.000 1.148 21 F CA -0.146 57.682 58.000 -0.287 0.000 0.940 21 F CB 1.711 40.532 39.000 -0.299 0.000 1.194 21 F HN 0.611 nan 8.300 nan 0.000 0.438 22 T N 2.044 116.354 114.554 -0.407 0.000 2.912 22 T HA 0.921 5.271 4.350 0.001 0.000 0.288 22 T C -0.130 174.413 174.700 -0.262 0.000 1.030 22 T CA -0.550 61.429 62.100 -0.202 0.000 1.020 22 T CB 1.741 70.601 68.868 -0.013 0.000 1.056 22 T HN 0.806 nan 8.240 nan 0.000 0.480 23 G N -0.396 108.352 108.800 -0.086 0.000 3.211 23 G HA2 0.625 4.586 3.960 0.001 0.000 0.262 23 G HA3 0.625 4.586 3.960 0.001 0.000 0.262 23 G C 0.940 175.838 174.900 -0.003 0.000 1.352 23 G CA -0.450 44.626 45.100 -0.039 0.000 1.004 23 G HN 0.998 nan 8.290 nan 0.000 0.559 24 A N -0.865 121.973 122.820 0.030 0.000 1.972 24 A HA 0.129 4.450 4.320 0.001 0.000 0.219 24 A C 2.412 180.012 177.584 0.026 0.000 1.169 24 A CA 2.302 54.360 52.037 0.036 0.000 0.635 24 A CB -0.898 18.139 19.000 0.062 0.000 0.810 24 A HN 1.274 nan 8.150 nan 0.000 0.446 25 G N -0.440 108.376 108.800 0.026 0.000 2.625 25 G HA2 -0.115 3.846 3.960 0.001 0.000 0.214 25 G HA3 -0.115 3.846 3.960 0.001 0.000 0.214 25 G C 1.351 176.245 174.900 -0.011 0.000 1.132 25 G CA 0.725 45.833 45.100 0.014 0.000 0.782 25 G HN 0.552 nan 8.290 nan 0.000 0.538 26 I N 0.392 120.943 120.570 -0.031 0.000 2.423 26 I HA -0.047 4.124 4.170 0.001 0.000 0.254 26 I C 0.410 176.488 176.117 -0.065 0.000 1.151 26 I CA 0.574 61.822 61.300 -0.088 0.000 1.421 26 I CB 0.132 38.031 38.000 -0.168 0.000 1.079 26 I HN -0.034 nan 8.210 nan 0.000 0.431 27 S N 1.610 117.305 115.700 -0.009 0.000 2.433 27 S HA 0.598 5.069 4.470 0.001 0.000 0.310 27 S C 0.019 174.628 174.600 0.014 0.000 1.097 27 S CA -0.698 57.514 58.200 0.019 0.000 1.103 27 S CB 1.412 64.638 63.200 0.043 0.000 0.992 27 S HN 0.344 nan 8.310 nan 0.000 0.469 28 A N 3.246 126.074 122.820 0.013 0.000 2.492 28 A HA 0.577 4.898 4.320 0.001 0.000 0.254 28 A C 0.589 178.184 177.584 0.019 0.000 1.091 28 A CA 0.257 52.302 52.037 0.014 0.000 0.768 28 A CB -0.427 18.580 19.000 0.012 0.000 1.028 28 A HN 0.998 nan 8.150 nan 0.000 0.498 41 L N 0.736 121.822 121.223 -0.228 0.000 1.976 41 L HA 0.210 4.551 4.340 0.001 0.000 0.209 41 L C 1.720 178.545 176.870 -0.075 0.000 1.071 41 L CA 1.247 56.046 54.840 -0.070 0.000 0.746 41 L CB -0.623 41.487 42.059 0.084 0.000 0.890 41 L HN 0.708 nan 8.230 nan 0.000 0.432 42 W N 2.013 123.306 121.300 -0.012 0.000 2.193 42 W HA 0.192 4.852 4.660 0.001 0.000 0.338 42 W C 0.065 176.574 176.519 -0.018 0.000 1.310 42 W CA -1.040 56.296 57.345 -0.015 0.000 1.243 42 W CB -0.539 28.907 29.460 -0.024 0.000 1.165 42 W HN 0.104 nan 8.180 nan 0.000 0.566 43 R N 3.113 123.683 120.500 0.115 0.000 2.537 43 R HA 0.004 4.344 4.340 0.001 0.000 0.280 43 R C 1.190 177.495 176.300 0.008 0.000 1.058 43 R CA -0.318 55.790 56.100 0.013 0.000 1.057 43 R CB 0.493 30.853 30.300 0.099 0.000 0.973 43 R HN 0.627 nan 8.270 nan 0.000 0.438 44 K N 1.725 122.017 120.400 -0.180 0.000 2.057 44 K HA -0.118 4.203 4.320 0.001 0.000 0.207 44 K C -0.241 176.230 176.600 -0.216 0.000 1.049 44 K CA 1.405 57.524 56.287 -0.280 0.000 0.931 44 K CB 0.135 32.337 32.500 -0.497 0.000 0.714 44 K HN 0.410 nan 8.250 nan 0.000 0.440 45 Y N 1.193 121.523 120.300 0.050 0.000 2.369 45 Y HA 0.170 4.721 4.550 0.001 0.000 0.337 45 Y C -0.721 175.094 175.900 -0.142 0.000 0.961 45 Y CA -1.813 56.266 58.100 -0.035 0.000 1.186 45 Y CB 1.222 39.689 38.460 0.012 0.000 1.139 45 Y HN -0.014 nan 8.280 nan 0.000 0.494 46 D N 6.310 126.714 120.400 0.007 0.000 2.339 46 D HA 0.139 4.779 4.640 0.001 0.000 0.241 46 D C -1.644 174.530 176.300 -0.211 0.000 1.183 46 D CA -2.496 51.467 54.000 -0.061 0.000 0.859 46 D CB 1.468 42.252 40.800 -0.027 0.000 1.067 46 D HN 0.226 nan 8.370 nan 0.000 0.484 47 P HA -0.173 nan 4.420 nan 0.000 0.218 47 P C 0.681 177.971 177.300 -0.017 0.000 1.146 47 P CA 1.019 63.962 63.100 -0.263 0.000 0.813 47 P CB 0.366 32.079 31.700 0.022 0.000 0.778 48 E N -0.707 119.369 120.200 -0.206 0.000 2.409 48 E HA -0.166 4.185 4.350 0.001 0.000 0.198 48 E C 1.837 178.359 176.600 -0.131 0.000 1.024 48 E CA 0.646 56.800 56.400 -0.409 0.000 0.861 48 E CB 0.071 29.458 29.700 -0.522 0.000 0.788 48 E HN 0.313 nan 8.360 nan 0.000 0.521 49 E N 0.035 120.189 120.200 -0.076 0.000 2.290 49 E HA -0.089 4.262 4.350 0.001 0.000 0.195 49 E C 1.977 178.588 176.600 0.019 0.000 0.938 49 E CA 0.989 57.375 56.400 -0.023 0.000 1.018 49 E CB -0.172 29.509 29.700 -0.030 0.000 1.042 49 E HN 0.055 nan 8.360 nan 0.000 0.483 50 V N -0.510 119.384 119.914 -0.032 0.000 2.626 50 V HA 0.231 4.351 4.120 0.001 0.000 0.252 50 V C 1.632 177.811 176.094 0.142 0.000 1.067 50 V CA 1.472 63.777 62.300 0.008 0.000 1.081 50 V CB -0.715 31.039 31.823 -0.115 0.000 0.686 50 V HN 0.321 nan 8.190 nan 0.000 0.468 51 A N 0.947 123.832 122.820 0.109 0.000 2.842 51 A HA 0.640 4.960 4.320 0.001 0.000 0.298 51 A C 0.799 178.541 177.584 0.263 0.000 1.293 51 A CA 0.367 52.584 52.037 0.300 0.000 0.959 51 A CB -0.509 18.666 19.000 0.292 0.000 1.119 51 A HN 0.759 nan 8.150 nan 0.000 0.564 52 S N -1.151 114.676 115.700 0.211 0.000 2.578 52 S HA 0.540 5.010 4.470 0.001 0.000 0.301 52 S C 0.781 175.453 174.600 0.119 0.000 1.091 52 S CA -0.509 57.802 58.200 0.185 0.000 1.032 52 S CB 1.123 64.410 63.200 0.146 0.000 1.064 52 S HN 0.291 nan 8.310 nan 0.000 0.508 53 I N 2.417 123.031 120.570 0.073 0.000 2.315 53 I HA -0.116 4.055 4.170 0.001 0.000 0.248 53 I C 2.456 178.649 176.117 0.127 0.000 1.117 53 I CA 2.131 63.470 61.300 0.065 0.000 1.404 53 I CB -0.831 37.179 38.000 0.016 0.000 1.071 53 I HN 0.929 nan 8.210 nan 0.000 0.419 54 S N -0.086 115.673 115.700 0.098 0.000 2.383 54 S HA -0.060 4.411 4.470 0.001 0.000 0.227 54 S C 2.272 176.933 174.600 0.102 0.000 1.026 54 S CA 0.876 59.130 58.200 0.090 0.000 0.981 54 S CB -1.628 61.607 63.200 0.059 0.000 0.818 54 S HN 0.475 nan 8.310 nan 0.000 0.472 55 G N 0.558 109.422 108.800 0.106 0.000 2.418 55 G HA2 -0.117 3.843 3.960 0.001 0.000 0.217 55 G HA3 -0.117 3.843 3.960 0.001 0.000 0.217 55 G C 1.224 176.189 174.900 0.109 0.000 1.158 55 G CA 0.747 45.904 45.100 0.095 0.000 0.771 55 G HN 0.526 nan 8.290 nan 0.000 0.545 56 F N 1.497 121.452 119.950 0.008 0.000 2.134 56 F HA 0.061 4.589 4.527 0.001 0.000 0.299 56 F C 2.538 178.376 175.800 0.064 0.000 1.097 56 F CA 1.507 59.489 58.000 -0.031 0.000 1.264 56 F CB 0.072 38.980 39.000 -0.153 0.000 1.001 56 F HN 0.034 nan 8.300 nan 0.000 0.479 57 K N -0.450 120.122 120.400 0.286 0.000 2.504 57 K HA -0.076 4.244 4.320 0.001 0.000 0.195 57 K C 1.950 178.717 176.600 0.278 0.000 1.036 57 K CA 0.567 57.070 56.287 0.360 0.000 0.984 57 K CB 0.026 32.665 32.500 0.232 0.000 0.788 57 K HN 0.277 nan 8.250 nan 0.000 0.488 58 R N -0.010 120.556 120.500 0.111 0.000 2.257 58 R HA 0.117 4.457 4.340 0.001 0.000 0.195 58 R C 0.089 176.372 176.300 -0.029 0.000 0.921 58 R CA 0.350 56.490 56.100 0.067 0.000 1.069 58 R CB 0.594 30.924 30.300 0.048 0.000 1.115 58 R HN 0.030 nan 8.270 nan 0.000 0.571 59 N N 0.256 118.881 118.700 -0.125 0.000 2.716 59 N HA 0.173 4.914 4.740 0.001 0.000 0.245 59 N C -2.447 172.874 175.510 -0.314 0.000 1.495 59 N CA -1.273 51.667 53.050 -0.184 0.000 0.759 59 N CB 1.516 39.960 38.487 -0.070 0.000 1.261 59 N HN -0.120 nan 8.380 nan 0.000 0.515 60 P HA -0.150 nan 4.420 nan 0.000 0.216 60 P C 1.029 178.193 177.300 -0.227 0.000 1.150 60 P CA 1.122 63.671 63.100 -0.920 0.000 0.843 60 P CB 0.224 31.151 31.700 -1.288 0.000 0.787 61 R N -0.616 119.781 120.500 -0.172 0.000 2.148 61 R HA 0.003 4.343 4.340 0.001 0.000 0.227 61 R C 2.242 178.583 176.300 0.069 0.000 1.103 61 R CA 1.255 57.355 56.100 -0.001 0.000 0.983 61 R CB -0.854 29.333 30.300 -0.189 0.000 0.874 61 R HN 0.166 nan 8.270 nan 0.000 0.451 62 A N 0.820 123.653 122.820 0.021 0.000 1.930 62 A HA -0.181 4.140 4.320 0.001 0.000 0.217 62 A C 1.907 179.516 177.584 0.042 0.000 1.175 62 A CA 0.941 53.013 52.037 0.059 0.000 0.627 62 A CB -0.547 18.496 19.000 0.072 0.000 0.815 62 A HN 0.392 nan 8.150 nan 0.000 0.443 63 F N -1.014 118.914 119.950 -0.037 0.000 2.134 63 F HA -0.168 4.360 4.527 0.001 0.000 0.299 63 F C 1.946 177.691 175.800 -0.091 0.000 1.097 63 F CA 1.699 59.676 58.000 -0.039 0.000 1.264 63 F CB -0.336 38.653 39.000 -0.019 0.000 1.001 63 F HN 0.384 nan 8.300 nan 0.000 0.479 64 W N 0.983 122.337 121.300 0.090 0.000 2.436 64 W HA -0.048 4.613 4.660 0.001 0.000 0.284 64 W C 2.377 178.831 176.519 -0.107 0.000 1.225 64 W CA 1.023 58.377 57.345 0.015 0.000 1.271 64 W CB -0.287 29.286 29.460 0.189 0.000 1.114 64 W HN 0.018 nan 8.180 nan 0.000 0.559 65 E N -0.172 120.066 120.200 0.064 0.000 2.110 65 E HA -0.241 4.110 4.350 0.001 0.000 0.193 65 E C 1.827 178.191 176.600 -0.394 0.000 0.988 65 E CA 1.412 57.756 56.400 -0.093 0.000 0.804 65 E CB -0.537 29.147 29.700 -0.027 0.000 0.745 65 E HN 0.375 nan 8.360 nan 0.000 0.458 66 F N 1.292 120.750 119.950 -0.822 0.000 2.134 66 F HA -0.205 4.322 4.527 0.001 0.000 0.299 66 F C 2.284 177.802 175.800 -0.470 0.000 1.097 66 F CA 1.183 58.611 58.000 -0.954 0.000 1.264 66 F CB 0.055 38.590 39.000 -0.774 0.000 1.001 66 F HN -0.121 nan 8.300 nan 0.000 0.479 67 S N 1.177 116.456 115.700 -0.702 0.000 2.368 67 S HA -0.218 4.253 4.470 0.001 0.000 0.225 67 S C 1.912 176.436 174.600 -0.127 0.000 1.030 67 S CA 1.808 59.684 58.200 -0.541 0.000 0.999 67 S CB -0.396 62.651 63.200 -0.256 0.000 0.844 67 S HN 0.429 nan 8.310 nan 0.000 0.459 68 M N 1.057 120.613 119.600 -0.073 0.000 2.159 68 M HA -0.131 4.349 4.480 0.001 0.000 0.263 68 M C 2.323 178.479 176.300 -0.240 0.000 1.063 68 M CA 1.316 56.422 55.300 -0.325 0.000 1.110 68 M CB -0.390 31.977 32.600 -0.387 0.000 1.374 68 M HN 0.332 nan 8.290 nan 0.000 0.411 69 E N 0.302 120.390 120.200 -0.186 0.000 2.268 69 E HA -0.149 4.202 4.350 0.001 0.000 0.195 69 E C 1.086 177.610 176.600 -0.127 0.000 0.995 69 E CA 0.770 57.121 56.400 -0.082 0.000 0.836 69 E CB 0.277 30.036 29.700 0.099 0.000 0.763 69 E HN 0.370 nan 8.360 nan 0.000 0.491 70 M N 0.407 119.859 119.600 -0.247 0.000 2.549 70 M HA 0.101 4.581 4.480 0.001 0.000 0.273 70 M C 1.325 177.523 176.300 -0.171 0.000 1.213 70 M CA 0.204 55.362 55.300 -0.237 0.000 0.976 70 M CB 0.236 32.573 32.600 -0.439 0.000 1.457 70 M HN -0.016 nan 8.290 nan 0.000 0.485 71 K N 1.319 121.622 120.400 -0.161 0.000 2.074 71 K HA -0.211 4.110 4.320 0.001 0.000 0.209 71 K C 1.029 177.526 176.600 -0.172 0.000 1.048 71 K CA 1.942 58.098 56.287 -0.217 0.000 0.926 71 K CB 0.238 32.535 32.500 -0.338 0.000 0.713 71 K HN 0.121 nan 8.250 nan 0.000 0.444 72 D N 0.560 120.914 120.400 -0.078 0.000 2.158 72 D HA -0.150 4.491 4.640 0.001 0.000 0.197 72 D C 1.684 178.007 176.300 0.037 0.000 0.995 72 D CA 1.304 55.310 54.000 0.010 0.000 0.846 72 D CB 0.055 40.859 40.800 0.006 0.000 0.941 72 D HN 0.340 nan 8.370 nan 0.000 0.456 73 K N -0.118 120.279 120.400 -0.006 0.000 2.116 73 K HA 0.068 4.389 4.320 0.001 0.000 0.203 73 K C 2.244 178.858 176.600 0.023 0.000 1.052 73 K CA 0.282 56.571 56.287 0.002 0.000 0.952 73 K CB 0.049 32.531 32.500 -0.029 0.000 0.729 73 K HN 0.160 nan 8.250 nan 0.000 0.446 74 L N -0.022 121.205 121.223 0.007 0.000 2.217 74 L HA -0.063 4.277 4.340 0.001 0.000 0.211 74 L C 1.246 178.334 176.870 0.364 0.000 1.107 74 L CA 0.669 55.552 54.840 0.072 0.000 0.783 74 L CB -0.008 42.037 42.059 -0.024 0.000 0.919 74 L HN 0.102 nan 8.230 nan 0.000 0.442 75 F N 0.116 120.120 119.950 0.091 0.000 2.641 75 F HA 0.339 4.867 4.527 0.001 0.000 0.302 75 F C 1.316 177.140 175.800 0.040 0.000 1.098 75 F CA -1.185 56.871 58.000 0.094 0.000 1.318 75 F CB -1.103 37.971 39.000 0.124 0.000 1.035 75 F HN -0.144 nan 8.300 nan 0.000 0.551 76 A N 0.335 123.267 122.820 0.186 0.000 2.406 76 A HA 0.330 4.651 4.320 0.001 0.000 0.243 76 A C 0.186 177.783 177.584 0.022 0.000 1.082 76 A CA 0.008 52.095 52.037 0.083 0.000 0.786 76 A CB 0.334 19.358 19.000 0.040 0.000 1.029 76 A HN 0.255 nan 8.150 nan 0.000 0.495 77 E N 0.243 120.440 120.200 -0.004 0.000 2.249 77 E HA 0.587 4.938 4.350 0.001 0.000 0.263 77 E C -2.643 173.887 176.600 -0.116 0.000 0.950 77 E CA -2.006 54.365 56.400 -0.049 0.000 0.827 77 E CB 0.875 30.577 29.700 0.003 0.000 1.220 77 E HN 0.412 nan 8.360 nan 0.000 0.411 78 P HA 0.029 nan 4.420 nan 0.000 0.261 78 P C -1.189 176.039 177.300 -0.120 0.000 1.173 78 P CA 0.208 63.067 63.100 -0.402 0.000 0.760 78 P CB 0.241 31.553 31.700 -0.646 0.000 0.783 79 N N 4.331 123.068 118.700 0.060 0.000 2.530 79 N HA 0.365 5.106 4.740 0.001 0.000 0.283 79 N C -1.936 173.672 175.510 0.164 0.000 1.238 79 N CA -2.013 51.121 53.050 0.140 0.000 0.971 79 N CB -0.400 38.161 38.487 0.124 0.000 1.195 79 N HN 0.091 nan 8.380 nan 0.000 0.583 80 P HA -0.191 nan 4.420 nan 0.000 0.219 80 P C 0.841 178.204 177.300 0.105 0.000 1.146 80 P CA 1.705 64.924 63.100 0.198 0.000 0.808 80 P CB -0.156 31.615 31.700 0.119 0.000 0.779 81 A N -0.059 122.758 122.820 -0.005 0.000 1.898 81 A HA -0.201 4.119 4.320 0.001 0.000 0.216 81 A C 2.037 179.533 177.584 -0.147 0.000 1.181 81 A CA 1.570 53.545 52.037 -0.104 0.000 0.620 81 A CB -1.788 17.087 19.000 -0.209 0.000 0.819 81 A HN 0.226 nan 8.150 nan 0.000 0.442 82 H N -2.269 116.726 119.070 -0.125 0.000 2.357 82 H HA -0.104 4.452 4.556 0.001 0.000 0.301 82 H C 1.791 177.032 175.328 -0.145 0.000 1.082 82 H CA 2.200 58.127 56.048 -0.200 0.000 1.342 82 H CB -0.295 29.205 29.762 -0.436 0.000 1.389 82 H HN 0.670 nan 8.280 nan 0.000 0.511 83 Y N -0.019 120.354 120.300 0.122 0.000 2.242 83 Y HA -0.166 4.384 4.550 0.001 0.000 0.291 83 Y C 2.697 178.624 175.900 0.046 0.000 1.137 83 Y CA 0.323 58.466 58.100 0.072 0.000 1.181 83 Y CB -0.103 38.386 38.460 0.049 0.000 0.989 83 Y HN 0.258 nan 8.280 nan 0.000 0.527 84 A N 0.457 123.378 122.820 0.168 0.000 1.877 84 A HA -0.186 4.134 4.320 0.001 0.000 0.216 84 A C 2.138 179.761 177.584 0.064 0.000 1.186 84 A CA 1.763 53.855 52.037 0.091 0.000 0.620 84 A CB -1.022 18.007 19.000 0.049 0.000 0.822 84 A HN 0.487 nan 8.150 nan 0.000 0.443 85 I N -0.242 120.359 120.570 0.052 0.000 2.286 85 I HA -0.268 3.903 4.170 0.001 0.000 0.248 85 I C 2.906 179.054 176.117 0.052 0.000 1.115 85 I CA 1.024 62.346 61.300 0.036 0.000 1.392 85 I CB -0.245 37.781 38.000 0.043 0.000 1.065 85 I HN 0.354 nan 8.210 nan 0.000 0.418 86 A N 0.271 123.147 122.820 0.093 0.000 1.969 86 A HA -0.250 4.070 4.320 0.001 0.000 0.218 86 A C 2.220 179.848 177.584 0.072 0.000 1.169 86 A CA 1.937 54.028 52.037 0.091 0.000 0.635 86 A CB -0.510 18.571 19.000 0.135 0.000 0.810 86 A HN 0.461 nan 8.150 nan 0.000 0.445 87 E N 0.161 120.409 120.200 0.080 0.000 2.072 87 E HA -0.113 4.238 4.350 0.001 0.000 0.191 87 E C 1.802 178.420 176.600 0.030 0.000 0.985 87 E CA 1.093 57.526 56.400 0.055 0.000 0.801 87 E CB -0.351 29.384 29.700 0.058 0.000 0.750 87 E HN 0.578 nan 8.360 nan 0.000 0.452 88 L N 0.579 121.816 121.223 0.023 0.000 2.131 88 L HA -0.166 4.175 4.340 0.001 0.000 0.210 88 L C 2.672 179.540 176.870 -0.004 0.000 1.092 88 L CA 1.685 56.529 54.840 0.006 0.000 0.759 88 L CB -0.396 41.662 42.059 -0.001 0.000 0.903 88 L HN 0.331 nan 8.230 nan 0.000 0.435 89 E N 0.314 120.512 120.200 -0.003 0.000 2.072 89 E HA -0.239 4.112 4.350 0.001 0.000 0.190 89 E C 2.353 178.947 176.600 -0.008 0.000 0.982 89 E CA 0.710 57.100 56.400 -0.016 0.000 0.803 89 E CB 0.082 29.773 29.700 -0.014 0.000 0.755 89 E HN 0.261 nan 8.360 nan 0.000 0.453 90 R N -0.121 120.383 120.500 0.007 0.000 2.127 90 R HA -0.091 4.250 4.340 0.001 0.000 0.238 90 R C 2.070 178.372 176.300 0.003 0.000 1.134 90 R CA 1.597 57.702 56.100 0.009 0.000 0.975 90 R CB -0.058 30.254 30.300 0.020 0.000 0.865 90 R HN 0.266 nan 8.270 nan 0.000 0.447 91 M N -0.953 118.648 119.600 0.002 0.000 2.659 91 M HA 0.109 4.590 4.480 0.001 0.000 0.243 91 M C 1.045 177.340 176.300 -0.007 0.000 1.111 91 M CA 0.892 56.192 55.300 -0.000 0.000 1.070 91 M CB 0.802 33.404 32.600 0.003 0.000 1.525 91 M HN 0.469 nan 8.290 nan 0.000 0.517 92 G N 0.655 109.446 108.800 -0.015 0.000 2.162 92 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 92 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 92 G C 0.717 175.596 174.900 -0.035 0.000 0.976 92 G CA 0.426 45.510 45.100 -0.028 0.000 0.655 92 G HN 0.524 nan 8.290 nan 0.000 0.533 93 I N -0.386 120.169 120.570 -0.025 0.000 2.400 93 I HA 0.055 4.226 4.170 0.001 0.000 0.248 93 I C 1.093 177.188 176.117 -0.037 0.000 1.109 93 I CA 0.757 62.045 61.300 -0.020 0.000 1.425 93 I CB 0.047 38.044 38.000 -0.005 0.000 1.094 93 I HN 0.056 nan 8.210 nan 0.000 0.425 94 V N 2.838 122.726 119.914 -0.044 0.000 2.383 94 V HA 0.154 4.275 4.120 0.001 0.000 0.275 94 V C 0.797 176.834 176.094 -0.095 0.000 1.036 94 V CA -0.336 61.929 62.300 -0.059 0.000 0.889 94 V CB 1.428 33.222 31.823 -0.048 0.000 0.985 94 V HN 0.188 nan 8.190 nan 0.000 0.459 95 K N 3.111 123.418 120.400 -0.155 0.000 2.354 95 K HA 0.512 4.832 4.320 0.001 0.000 0.194 95 K C 0.275 176.811 176.600 -0.107 0.000 1.038 95 K CA 0.431 56.589 56.287 -0.216 0.000 1.052 95 K CB 1.300 33.451 32.500 -0.582 0.000 0.861 95 K HN 0.723 nan 8.250 nan 0.000 0.535 96 A N 0.337 123.125 122.820 -0.053 0.000 2.577 96 A HA 0.515 4.835 4.320 0.001 0.000 0.297 96 A C -1.423 176.126 177.584 -0.058 0.000 1.060 96 A CA -0.611 51.415 52.037 -0.018 0.000 0.697 96 A CB 1.528 20.568 19.000 0.066 0.000 1.281 96 A HN -0.129 nan 8.150 nan 0.000 0.402 97 V N 3.064 122.912 119.914 -0.110 0.000 2.407 97 V HA 0.417 4.538 4.120 0.001 0.000 0.291 97 V C -0.406 175.565 176.094 -0.205 0.000 1.018 97 V CA -0.144 62.022 62.300 -0.223 0.000 0.842 97 V CB 1.167 32.743 31.823 -0.412 0.000 0.996 97 V HN 0.692 nan 8.190 nan 0.000 0.426 98 I N 4.103 124.573 120.570 -0.166 0.000 2.331 98 I HA 0.526 4.696 4.170 0.001 0.000 0.292 98 I C 0.298 176.188 176.117 -0.379 0.000 0.998 98 I CA 0.126 61.337 61.300 -0.148 0.000 1.267 98 I CB 1.790 39.845 38.000 0.092 0.000 1.386 98 I HN 0.583 nan 8.210 nan 0.000 0.476 99 T N 4.055 118.395 114.554 -0.356 0.000 2.900 99 T HA 0.309 4.659 4.350 0.001 0.000 0.295 99 T C 0.161 174.616 174.700 -0.409 0.000 1.044 99 T CA -0.457 61.415 62.100 -0.380 0.000 0.995 99 T CB 1.695 70.499 68.868 -0.107 0.000 1.072 99 T HN 0.673 nan 8.240 nan 0.000 0.473 100 Q N 1.578 121.127 119.800 -0.419 0.000 2.319 100 Q HA 0.227 4.567 4.340 0.001 0.000 0.202 100 Q C 0.104 176.051 176.000 -0.088 0.000 0.896 100 Q CA -0.228 55.333 55.803 -0.403 0.000 0.942 100 Q CB 0.305 28.923 28.738 -0.200 0.000 1.083 100 Q HN 0.452 nan 8.270 nan 0.000 0.510 101 N N 1.584 120.239 118.700 -0.076 0.000 2.513 101 N HA 0.142 4.882 4.740 0.001 0.000 0.274 101 N C 0.535 176.035 175.510 -0.017 0.000 1.189 101 N CA 0.070 53.112 53.050 -0.013 0.000 0.975 101 N CB 1.053 39.542 38.487 0.003 0.000 1.157 101 N HN 0.241 nan 8.380 nan 0.000 0.465 102 I N -2.351 118.203 120.570 -0.026 0.000 3.947 102 I HA 0.280 4.450 4.170 0.001 0.000 0.327 102 I C -0.051 176.023 176.117 -0.073 0.000 1.519 102 I CA -0.357 60.914 61.300 -0.049 0.000 1.122 102 I CB 0.132 38.092 38.000 -0.067 0.000 1.146 102 I HN 0.170 nan 8.210 nan 0.000 0.442 103 D N 0.636 120.998 120.400 -0.064 0.000 2.360 103 D HA 0.093 4.734 4.640 0.001 0.000 0.210 103 D C 1.158 177.418 176.300 -0.067 0.000 1.047 103 D CA -0.028 53.931 54.000 -0.067 0.000 0.854 103 D CB 0.047 40.807 40.800 -0.067 0.000 0.936 103 D HN 0.388 nan 8.370 nan 0.000 0.514 104 M N -0.353 119.212 119.600 -0.058 0.000 2.751 104 M HA -0.220 4.261 4.480 0.001 0.000 0.199 104 M C 0.387 176.621 176.300 -0.110 0.000 0.550 104 M CA 0.270 55.543 55.300 -0.045 0.000 0.640 104 M CB -1.655 30.933 32.600 -0.019 0.000 2.351 104 M HN 0.163 nan 8.290 nan 0.000 0.613 105 L N -0.837 120.245 121.223 -0.236 0.000 2.275 105 L HA -0.162 4.179 4.340 0.001 0.000 0.215 105 L C 2.543 179.137 176.870 -0.460 0.000 1.119 105 L CA 0.952 55.505 54.840 -0.478 0.000 0.790 105 L CB -0.594 40.938 42.059 -0.879 0.000 0.919 105 L HN 0.503 nan 8.230 nan 0.000 0.443 106 H N 0.128 119.128 119.070 -0.117 0.000 2.326 106 H HA -0.139 4.418 4.556 0.001 0.000 0.301 106 H C 2.300 177.598 175.328 -0.051 0.000 1.081 106 H CA 1.528 57.567 56.048 -0.015 0.000 1.334 106 H CB -0.035 29.736 29.762 0.014 0.000 1.385 106 H HN 0.355 nan 8.280 nan 0.000 0.504 107 Q N 0.566 120.408 119.800 0.071 0.000 2.050 107 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 107 Q C 2.367 178.367 176.000 -0.000 0.000 0.980 107 Q CA 0.964 56.787 55.803 0.033 0.000 0.840 107 Q CB -0.114 28.639 28.738 0.024 0.000 0.898 107 Q HN 0.266 nan 8.270 nan 0.000 0.424 108 R N -0.195 120.276 120.500 -0.048 0.000 2.241 108 R HA -0.030 4.310 4.340 0.001 0.000 0.224 108 R C 1.756 178.025 176.300 -0.052 0.000 1.101 108 R CA 1.031 57.098 56.100 -0.056 0.000 0.995 108 R CB -0.153 30.088 30.300 -0.099 0.000 0.870 108 R HN 0.247 nan 8.270 nan 0.000 0.463 109 A N -0.839 121.916 122.820 -0.109 0.000 2.095 109 A HA 0.239 4.559 4.320 0.001 0.000 0.212 109 A C 1.446 179.094 177.584 0.107 0.000 1.162 109 A CA 1.036 52.995 52.037 -0.130 0.000 0.753 109 A CB 0.495 19.255 19.000 -0.401 0.000 0.840 109 A HN 0.409 nan 8.150 nan 0.000 0.468 110 G N -1.708 107.136 108.800 0.073 0.000 2.425 110 G HA2 -0.103 3.857 3.960 0.001 0.000 0.177 110 G HA3 -0.103 3.857 3.960 0.001 0.000 0.177 110 G C 0.262 175.202 174.900 0.067 0.000 0.999 110 G CA 0.137 45.290 45.100 0.089 0.000 0.723 110 G HN 0.435 nan 8.290 nan 0.000 0.491 111 S N 0.420 116.161 115.700 0.070 0.000 2.562 111 S HA 0.571 5.042 4.470 0.001 0.000 0.281 111 S C 1.461 176.081 174.600 0.032 0.000 1.333 111 S CA 0.876 59.107 58.200 0.051 0.000 1.052 111 S CB 1.599 64.839 63.200 0.066 0.000 0.884 111 S HN 1.065 nan 8.310 nan 0.000 0.506 112 R N 2.591 123.099 120.500 0.014 0.000 2.119 112 R HA 0.302 4.643 4.340 0.001 0.000 0.202 112 R C 1.257 177.558 176.300 0.001 0.000 1.114 112 R CA 0.655 56.760 56.100 0.010 0.000 1.089 112 R CB -0.500 29.804 30.300 0.007 0.000 1.000 112 R HN 0.633 nan 8.270 nan 0.000 0.487 113 R N 1.553 122.046 120.500 -0.011 0.000 2.891 113 R HA 0.373 4.713 4.340 0.001 0.000 0.248 113 R C -1.383 174.899 176.300 -0.031 0.000 1.439 113 R CA -0.004 56.088 56.100 -0.013 0.000 1.288 113 R CB 0.119 30.411 30.300 -0.013 0.000 1.212 113 R HN 0.232 nan 8.270 nan 0.000 0.605 114 V N 6.402 126.300 119.914 -0.027 0.000 2.384 114 V HA 0.286 4.406 4.120 0.001 0.000 0.287 114 V C -0.031 176.041 176.094 -0.036 0.000 1.020 114 V CA -0.769 61.499 62.300 -0.053 0.000 0.850 114 V CB 1.677 33.485 31.823 -0.026 0.000 0.987 114 V HN 0.589 nan 8.190 nan 0.000 0.436 115 L N 4.812 126.005 121.223 -0.051 0.000 2.272 115 L HA 0.475 4.816 4.340 0.001 0.000 0.284 115 L C 0.375 177.205 176.870 -0.067 0.000 1.045 115 L CA -0.249 54.572 54.840 -0.032 0.000 0.842 115 L CB 0.746 42.804 42.059 -0.001 0.000 1.224 115 L HN 0.645 nan 8.230 nan 0.000 0.430 116 E N 3.203 123.371 120.200 -0.053 0.000 1.814 116 E HA 0.036 4.387 4.350 0.001 0.000 0.264 116 E C 0.654 177.199 176.600 -0.091 0.000 1.179 116 E CA -0.460 55.896 56.400 -0.073 0.000 0.972 116 E CB 0.832 30.510 29.700 -0.037 0.000 1.077 116 E HN 0.500 nan 8.360 nan 0.000 0.417 117 L N 1.229 122.346 121.223 -0.177 0.000 2.089 117 L HA -0.235 4.105 4.340 0.001 0.000 0.213 117 L C 1.282 178.088 176.870 -0.108 0.000 1.079 117 L CA 1.971 56.686 54.840 -0.208 0.000 0.758 117 L CB -0.588 41.223 42.059 -0.413 0.000 0.891 117 L HN 0.616 nan 8.230 nan 0.000 0.433 118 H N -1.847 117.181 119.070 -0.071 0.000 2.487 118 H HA 0.445 5.002 4.556 0.001 0.000 0.290 118 H C 1.269 176.540 175.328 -0.095 0.000 1.081 118 H CA -0.109 55.884 56.048 -0.093 0.000 1.116 118 H CB 0.070 29.762 29.762 -0.118 0.000 1.560 118 H HN 0.366 nan 8.280 nan 0.000 0.548 119 G N 1.485 110.297 108.800 0.021 0.000 2.562 119 G HA2 -0.240 3.721 3.960 0.001 0.000 0.250 119 G HA3 -0.240 3.721 3.960 0.001 0.000 0.250 119 G C -0.259 174.624 174.900 -0.028 0.000 1.269 119 G CA -0.167 44.925 45.100 -0.014 0.000 0.919 119 G HN 0.817 nan 8.290 nan 0.000 0.574 120 S N -2.740 112.931 115.700 -0.049 0.000 2.578 120 S HA 0.576 5.047 4.470 0.001 0.000 0.272 120 S C 0.657 175.190 174.600 -0.112 0.000 1.145 120 S CA 0.292 58.450 58.200 -0.070 0.000 0.835 120 S CB 1.299 64.475 63.200 -0.041 0.000 1.104 120 S HN 0.944 nan 8.310 nan 0.000 0.458 121 M N 1.364 120.847 119.600 -0.194 0.000 2.549 121 M HA 0.000 4.481 4.480 0.001 0.000 0.260 121 M C 1.396 177.575 176.300 -0.201 0.000 1.076 121 M CA 1.113 56.198 55.300 -0.359 0.000 1.090 121 M CB -1.826 30.335 32.600 -0.732 0.000 1.418 121 M HN 0.968 nan 8.290 nan 0.000 0.486 122 D N 1.079 121.458 120.400 -0.037 0.000 2.133 122 D HA -0.129 4.512 4.640 0.001 0.000 0.192 122 D C 0.445 176.851 176.300 0.177 0.000 1.001 122 D CA 1.427 55.492 54.000 0.108 0.000 0.844 122 D CB 0.438 41.283 40.800 0.074 0.000 0.944 122 D HN 0.058 nan 8.370 nan 0.000 0.447 123 K N -0.454 120.021 120.400 0.125 0.000 2.259 123 K HA 0.546 4.867 4.320 0.001 0.000 0.249 123 K C -0.806 175.901 176.600 0.180 0.000 0.942 123 K CA -0.801 55.588 56.287 0.169 0.000 0.816 123 K CB 2.257 34.827 32.500 0.115 0.000 1.155 123 K HN 0.011 nan 8.250 nan 0.000 0.428 124 L N 0.743 122.133 121.223 0.278 0.000 2.376 124 L HA 0.503 4.844 4.340 0.001 0.000 0.258 124 L C -0.579 176.492 176.870 0.335 0.000 1.013 124 L CA -0.635 54.377 54.840 0.288 0.000 0.822 124 L CB 2.143 44.437 42.059 0.390 0.000 1.388 124 L HN 0.460 nan 8.230 nan 0.000 0.413 125 D N -0.244 120.310 120.400 0.257 0.000 2.671 125 D HA 0.253 4.893 4.640 0.001 0.000 0.232 125 D C -1.343 175.108 176.300 0.252 0.000 1.114 125 D CA -0.348 53.804 54.000 0.253 0.000 0.858 125 D CB 2.828 43.709 40.800 0.133 0.000 1.544 125 D HN 0.517 nan 8.370 nan 0.000 0.471 126 C N 2.912 122.380 119.300 0.281 0.000 2.394 126 C HA 0.174 4.635 4.460 0.001 0.000 0.362 126 C C 1.740 176.764 174.990 0.057 0.000 1.268 126 C CA -0.440 58.717 59.018 0.233 0.000 1.828 126 C CB -1.094 26.817 27.740 0.285 0.000 2.442 126 C HN 0.530 nan 8.230 nan 0.000 0.549 127 L N 4.479 125.753 121.223 0.085 0.000 2.201 127 L HA 0.008 4.348 4.340 0.001 0.000 0.212 127 L C 2.074 178.814 176.870 -0.217 0.000 1.105 127 L CA 1.770 56.568 54.840 -0.071 0.000 0.775 127 L CB -0.712 41.401 42.059 0.089 0.000 0.913 127 L HN 0.712 nan 8.230 nan 0.000 0.440 128 D N -1.572 118.778 120.400 -0.084 0.000 2.144 128 D HA -0.067 4.573 4.640 0.001 0.000 0.207 128 D C 2.038 178.334 176.300 -0.006 0.000 0.970 128 D CA 1.580 55.542 54.000 -0.064 0.000 0.853 128 D CB -0.105 40.697 40.800 0.002 0.000 1.007 128 D HN 0.497 nan 8.370 nan 0.000 0.469 129 C N -1.071 118.257 119.300 0.047 0.000 2.906 129 C HA 0.314 4.775 4.460 0.001 0.000 0.274 129 C C 0.807 175.935 174.990 0.229 0.000 1.257 129 C CA -0.212 58.891 59.018 0.141 0.000 1.695 129 C CB -0.944 26.871 27.740 0.125 0.000 1.958 129 C HN 0.400 nan 8.230 nan 0.000 0.619 130 H N -0.298 118.828 119.070 0.094 0.000 3.237 130 H HA -0.156 4.401 4.556 0.001 0.000 0.231 130 H C 0.253 175.625 175.328 0.074 0.000 1.148 130 H CA 1.474 57.572 56.048 0.082 0.000 1.155 130 H CB -1.560 28.231 29.762 0.049 0.000 1.210 130 H HN 0.707 nan 8.280 nan 0.000 0.317 131 E N 2.441 122.735 120.200 0.157 0.000 2.414 131 E HA 0.160 4.510 4.350 0.001 0.000 0.263 131 E C 0.422 177.028 176.600 0.010 0.000 1.000 131 E CA 0.579 56.995 56.400 0.026 0.000 0.914 131 E CB 0.676 30.369 29.700 -0.012 0.000 0.948 131 E HN 0.372 nan 8.360 nan 0.000 0.444 132 T N 1.804 116.290 114.554 -0.114 0.000 2.902 132 T HA 0.584 4.935 4.350 0.001 0.000 0.283 132 T C -0.734 173.866 174.700 -0.167 0.000 1.009 132 T CA -0.552 61.548 62.100 0.001 0.000 1.051 132 T CB 0.474 69.363 68.868 0.035 0.000 0.999 132 T HN 0.355 nan 8.240 nan 0.000 0.474 133 Y N -0.485 119.929 120.300 0.190 0.000 2.609 133 Y HA 0.560 5.110 4.550 0.001 0.000 0.342 133 Y C -0.307 175.716 175.900 0.204 0.000 1.058 133 Y CA -1.312 56.908 58.100 0.199 0.000 1.055 133 Y CB 1.758 40.444 38.460 0.376 0.000 1.292 133 Y HN 0.610 nan 8.280 nan 0.000 0.476 134 D N 0.197 120.799 120.400 0.336 0.000 2.181 134 D HA 0.023 4.663 4.640 0.001 0.000 0.248 134 D C 0.355 176.880 176.300 0.376 0.000 1.020 134 D CA -0.502 53.662 54.000 0.273 0.000 0.891 134 D CB 1.066 41.955 40.800 0.148 0.000 1.187 134 D HN 0.782 nan 8.370 nan 0.000 0.443 135 W N 2.120 123.519 121.300 0.165 0.000 2.350 135 W HA -0.272 4.389 4.660 0.001 0.000 0.289 135 W C 1.591 178.179 176.519 0.114 0.000 1.215 135 W CA 1.457 58.907 57.345 0.174 0.000 1.236 135 W CB 0.264 29.794 29.460 0.118 0.000 1.130 135 W HN 0.433 nan 8.180 nan 0.000 0.541 136 S N 0.283 115.988 115.700 0.009 0.000 2.465 136 S HA -0.245 4.226 4.470 0.001 0.000 0.241 136 S C 1.193 175.660 174.600 -0.223 0.000 1.000 136 S CA 1.623 59.718 58.200 -0.174 0.000 0.964 136 S CB -0.607 62.549 63.200 -0.073 0.000 0.763 136 S HN 0.508 nan 8.310 nan 0.000 0.512 137 E N -0.447 119.630 120.200 -0.205 0.000 2.435 137 E HA 0.108 4.459 4.350 0.001 0.000 0.195 137 E C 0.512 176.740 176.600 -0.620 0.000 1.029 137 E CA 0.597 56.763 56.400 -0.390 0.000 0.865 137 E CB -0.052 29.401 29.700 -0.412 0.000 0.833 137 E HN 0.686 nan 8.360 nan 0.000 0.510 138 F N -1.245 118.547 119.950 -0.264 0.000 2.789 138 F HA 0.084 4.612 4.527 0.001 0.000 0.320 138 F C 1.776 177.258 175.800 -0.531 0.000 1.079 138 F CA -0.256 57.544 58.000 -0.332 0.000 1.205 138 F CB 0.051 38.915 39.000 -0.228 0.000 1.046 138 F HN -0.146 nan 8.300 nan 0.000 0.586 139 V N 0.611 120.058 119.914 -0.778 0.000 2.453 139 V HA -0.255 3.865 4.120 0.001 0.000 0.252 139 V C 2.391 178.408 176.094 -0.128 0.000 1.068 139 V CA 2.450 64.289 62.300 -0.769 0.000 1.070 139 V CB -0.111 31.134 31.823 -0.964 0.000 0.664 139 V HN 0.379 nan 8.190 nan 0.000 0.461 140 E N -0.473 119.646 120.200 -0.135 0.000 2.107 140 E HA -0.197 4.154 4.350 0.001 0.000 0.191 140 E C 1.853 178.460 176.600 0.012 0.000 0.982 140 E CA 1.493 57.870 56.400 -0.038 0.000 0.809 140 E CB -0.148 29.508 29.700 -0.073 0.000 0.756 140 E HN 0.717 nan 8.360 nan 0.000 0.459 141 D N 0.030 120.437 120.400 0.011 0.000 2.103 141 D HA -0.138 4.502 4.640 0.001 0.000 0.199 141 D C 1.798 178.135 176.300 0.061 0.000 0.978 141 D CA 0.625 54.643 54.000 0.031 0.000 0.829 141 D CB -0.596 40.233 40.800 0.049 0.000 0.981 141 D HN 0.198 nan 8.370 nan 0.000 0.464 142 F N 2.159 122.072 119.950 -0.061 0.000 2.161 142 F HA -0.237 4.290 4.527 0.001 0.000 0.300 142 F C 1.899 177.712 175.800 0.021 0.000 1.089 142 F CA 1.403 59.392 58.000 -0.017 0.000 1.282 142 F CB -0.216 38.824 39.000 0.066 0.000 1.010 142 F HN -0.149 nan 8.300 nan 0.000 0.485 143 N N 0.792 119.576 118.700 0.139 0.000 2.309 143 N HA -0.190 4.550 4.740 0.001 0.000 0.182 143 N C 1.312 176.791 175.510 -0.050 0.000 1.018 143 N CA 1.478 54.576 53.050 0.079 0.000 0.876 143 N CB -0.332 38.314 38.487 0.265 0.000 0.972 143 N HN 0.527 nan 8.380 nan 0.000 0.434 144 K N -1.658 118.715 120.400 -0.045 0.000 2.410 144 K HA 0.327 4.648 4.320 0.001 0.000 0.200 144 K C 0.707 177.257 176.600 -0.083 0.000 1.023 144 K CA 0.413 56.669 56.287 -0.052 0.000 1.149 144 K CB 0.173 32.659 32.500 -0.022 0.000 0.859 144 K HN 0.068 nan 8.250 nan 0.000 0.514 145 G N 1.812 110.522 108.800 -0.151 0.000 2.141 145 G HA2 -0.331 3.630 3.960 0.001 0.000 0.242 145 G HA3 -0.331 3.630 3.960 0.001 0.000 0.242 145 G C -0.389 174.461 174.900 -0.084 0.000 0.982 145 G CA 0.320 45.332 45.100 -0.147 0.000 0.662 145 G HN 0.583 nan 8.290 nan 0.000 0.527 146 E N 0.469 120.633 120.200 -0.060 0.000 2.167 146 E HA 0.511 4.861 4.350 0.001 0.000 0.284 146 E C 0.685 177.267 176.600 -0.030 0.000 1.016 146 E CA -0.954 55.433 56.400 -0.021 0.000 0.817 146 E CB 0.299 29.996 29.700 -0.005 0.000 1.080 146 E HN 0.343 nan 8.360 nan 0.000 0.397 147 I N 7.569 128.131 120.570 -0.012 0.000 2.517 147 I HA 0.083 4.254 4.170 0.001 0.000 0.285 147 I C -1.688 174.314 176.117 -0.192 0.000 1.106 147 I CA -1.744 59.515 61.300 -0.068 0.000 1.402 147 I CB 0.410 38.457 38.000 0.078 0.000 1.399 147 I HN 0.451 nan 8.210 nan 0.000 0.535 148 P HA 0.052 nan 4.420 nan 0.000 0.265 148 P C -0.755 176.260 177.300 -0.476 0.000 1.193 148 P CA 0.038 62.746 63.100 -0.652 0.000 0.765 148 P CB 0.733 31.606 31.700 -1.378 0.000 0.823 149 R N 2.406 122.729 120.500 -0.294 0.000 2.651 149 R HA 0.383 4.723 4.340 0.001 0.000 0.278 149 R C -0.974 175.277 176.300 -0.083 0.000 1.010 149 R CA -0.729 55.227 56.100 -0.239 0.000 0.896 149 R CB 1.316 31.416 30.300 -0.333 0.000 1.211 149 R HN 0.574 nan 8.270 nan 0.000 0.456 150 C N 3.852 123.126 119.300 -0.043 0.000 2.592 150 C HA 0.122 4.583 4.460 0.001 0.000 0.408 150 C C 1.286 176.368 174.990 0.153 0.000 1.436 150 C CA -0.019 59.075 59.018 0.128 0.000 1.595 150 C CB -0.432 27.426 27.740 0.196 0.000 2.487 150 C HN 0.906 nan 8.230 nan 0.000 0.610 151 R N 2.689 123.343 120.500 0.256 0.000 2.316 151 R HA 0.011 4.351 4.340 0.001 0.000 0.202 151 R C 1.754 178.145 176.300 0.153 0.000 1.029 151 R CA 0.838 57.043 56.100 0.175 0.000 1.018 151 R CB -0.058 30.348 30.300 0.177 0.000 0.888 151 R HN 0.602 nan 8.270 nan 0.000 0.471 152 K N -0.842 119.674 120.400 0.193 0.000 2.172 152 K HA 0.051 4.371 4.320 0.001 0.000 0.203 152 K C 1.561 178.217 176.600 0.093 0.000 1.040 152 K CA 1.086 57.450 56.287 0.129 0.000 0.974 152 K CB 0.042 32.624 32.500 0.137 0.000 0.857 152 K HN 0.314 nan 8.250 nan 0.000 0.464 153 C N -1.958 117.403 119.300 0.101 0.000 3.183 153 C HA 0.580 5.041 4.460 0.001 0.000 0.285 153 C C 1.400 176.415 174.990 0.042 0.000 1.313 153 C CA -0.026 59.034 59.018 0.070 0.000 1.711 153 C CB -0.132 27.656 27.740 0.080 0.000 2.135 153 C HN 0.570 nan 8.230 nan 0.000 0.651 154 G N 1.521 110.335 108.800 0.022 0.000 2.159 154 G HA2 -0.235 3.725 3.960 0.001 0.000 0.256 154 G HA3 -0.235 3.725 3.960 0.001 0.000 0.256 154 G C 0.198 175.021 174.900 -0.128 0.000 0.977 154 G CA 0.606 45.670 45.100 -0.059 0.000 0.652 154 G HN 1.089 nan 8.290 nan 0.000 0.531 155 S N -0.972 114.716 115.700 -0.020 0.000 2.572 155 S HA 0.463 4.934 4.470 0.001 0.000 0.279 155 S C 1.150 175.730 174.600 -0.032 0.000 1.341 155 S CA -0.065 58.167 58.200 0.053 0.000 1.043 155 S CB 0.435 63.747 63.200 0.185 0.000 0.887 155 S HN 0.307 nan 8.310 nan 0.000 0.516 156 Y N 2.555 122.912 120.300 0.094 0.000 2.490 156 Y HA 0.217 4.767 4.550 0.001 0.000 0.281 156 Y C 0.114 175.952 175.900 -0.103 0.000 1.174 156 Y CA 0.065 58.136 58.100 -0.048 0.000 1.295 156 Y CB -0.075 38.290 38.460 -0.160 0.000 1.062 156 Y HN 0.691 nan 8.280 nan 0.000 0.522 157 Y N -0.185 120.212 120.300 0.161 0.000 2.994 157 Y HA 0.245 4.795 4.550 0.001 0.000 0.393 157 Y C 0.145 176.253 175.900 0.347 0.000 1.118 157 Y CA -0.673 57.548 58.100 0.200 0.000 1.906 157 Y CB -0.380 38.169 38.460 0.148 0.000 1.925 157 Y HN -0.300 nan 8.280 nan 0.000 0.446 158 V N 2.142 122.328 119.914 0.452 0.000 2.339 158 V HA 0.124 4.244 4.120 0.001 0.000 0.261 158 V C 0.170 176.551 176.094 0.479 0.000 1.058 158 V CA -0.854 61.638 62.300 0.321 0.000 0.897 158 V CB 0.719 32.510 31.823 -0.054 0.000 1.052 158 V HN 0.303 nan 8.190 nan 0.000 0.480 159 K N 8.233 128.763 120.400 0.217 0.000 2.213 159 K HA 0.484 4.804 4.320 0.001 0.000 0.270 159 K C -2.562 173.953 176.600 -0.143 0.000 1.002 159 K CA -1.970 54.179 56.287 -0.230 0.000 0.868 159 K CB 1.938 34.111 32.500 -0.545 0.000 1.093 159 K HN 0.340 nan 8.250 nan 0.000 0.454 160 P HA 0.124 nan 4.420 nan 0.000 0.274 160 P C -0.910 176.285 177.300 -0.174 0.000 1.231 160 P CA -0.282 62.756 63.100 -0.103 0.000 0.790 160 P CB 0.644 32.261 31.700 -0.139 0.000 0.951 161 R N 0.875 121.324 120.500 -0.086 0.000 4.860 161 R HA 0.193 4.533 4.340 0.001 0.000 0.191 161 R C 0.229 176.465 176.300 -0.107 0.000 1.936 161 R CA -0.166 55.883 56.100 -0.086 0.000 1.609 161 R CB -0.814 29.472 30.300 -0.024 0.000 1.392 161 R HN 0.350 nan 8.270 nan 0.000 0.844 162 V N -2.663 117.150 119.914 -0.168 0.000 2.715 162 V HA 0.449 4.570 4.120 0.001 0.000 0.310 162 V C 0.336 176.318 176.094 -0.188 0.000 1.054 162 V CA -1.128 61.082 62.300 -0.150 0.000 0.928 162 V CB 2.124 33.852 31.823 -0.158 0.000 1.007 162 V HN -0.097 nan 8.190 nan 0.000 0.437 163 V N 5.691 125.515 119.914 -0.151 0.000 2.439 163 V HA 0.241 4.362 4.120 0.001 0.000 0.271 163 V C 0.476 176.384 176.094 -0.311 0.000 1.040 163 V CA 0.085 62.267 62.300 -0.196 0.000 1.002 163 V CB 0.277 32.015 31.823 -0.142 0.000 1.000 163 V HN 0.732 nan 8.190 nan 0.000 0.477 164 L N 4.378 125.434 121.223 -0.279 0.000 2.416 164 L HA 0.511 4.851 4.340 0.001 0.000 0.262 164 L C 0.029 176.763 176.870 -0.227 0.000 1.093 164 L CA -0.661 54.018 54.840 -0.268 0.000 0.801 164 L CB 0.724 42.659 42.059 -0.206 0.000 1.191 164 L HN 0.391 nan 8.230 nan 0.000 0.459 165 F N 0.960 120.863 119.950 -0.078 0.000 2.608 165 F HA 0.239 4.767 4.527 0.001 0.000 0.380 165 F C 1.330 177.106 175.800 -0.041 0.000 1.083 165 F CA 1.364 59.331 58.000 -0.057 0.000 1.266 165 F CB 0.134 39.114 39.000 -0.033 0.000 1.076 165 F HN 0.692 nan 8.300 nan 0.000 0.574 166 G N 1.779 110.673 108.800 0.157 0.000 2.176 166 G HA2 -0.228 3.733 3.960 0.001 0.000 0.232 166 G HA3 -0.228 3.733 3.960 0.001 0.000 0.232 166 G C 0.045 174.964 174.900 0.032 0.000 0.986 166 G CA -0.305 44.846 45.100 0.085 0.000 0.643 166 G HN 0.558 nan 8.290 nan 0.000 0.522 167 E N 1.498 121.696 120.200 -0.005 0.000 2.214 167 E HA 0.466 4.817 4.350 0.001 0.000 0.274 167 E C -2.220 174.365 176.600 -0.026 0.000 0.977 167 E CA -1.789 54.591 56.400 -0.033 0.000 0.827 167 E CB 1.946 31.597 29.700 -0.082 0.000 1.130 167 E HN 0.192 nan 8.360 nan 0.000 0.394 168 P HA 0.136 nan 4.420 nan 0.000 0.280 168 P C -0.397 176.894 177.300 -0.015 0.000 1.244 168 P CA -0.124 62.969 63.100 -0.010 0.000 0.784 168 P CB 0.762 32.456 31.700 -0.011 0.000 0.913 169 L N 4.018 125.241 121.223 -0.001 0.000 2.452 169 L HA 0.251 4.592 4.340 0.001 0.000 0.267 169 L C -1.851 175.004 176.870 -0.024 0.000 1.188 169 L CA -2.024 52.824 54.840 0.012 0.000 0.821 169 L CB -0.639 41.449 42.059 0.049 0.000 1.102 169 L HN 0.212 nan 8.230 nan 0.000 0.470 170 P HA 0.054 nan 4.420 nan 0.000 0.266 170 P C 0.036 177.296 177.300 -0.067 0.000 1.215 170 P CA 0.031 63.114 63.100 -0.027 0.000 0.763 170 P CB 0.585 32.279 31.700 -0.009 0.000 0.806 171 Q N 2.308 122.052 119.800 -0.093 0.000 2.135 171 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 171 Q C 2.132 178.046 176.000 -0.143 0.000 0.981 171 Q CA 1.324 56.988 55.803 -0.233 0.000 0.856 171 Q CB -0.122 28.512 28.738 -0.173 0.000 0.902 171 Q HN 0.422 nan 8.270 nan 0.000 0.425 172 R N 0.092 120.625 120.500 0.055 0.000 2.080 172 R HA -0.156 4.185 4.340 0.001 0.000 0.236 172 R C 2.034 178.408 176.300 0.123 0.000 1.137 172 R CA 2.030 58.227 56.100 0.162 0.000 0.943 172 R CB -0.291 30.074 30.300 0.109 0.000 0.846 172 R HN 0.171 nan 8.270 nan 0.000 0.431 173 T N 1.967 116.550 114.554 0.048 0.000 2.746 173 T HA -0.147 4.203 4.350 0.001 0.000 0.267 173 T C 1.690 176.407 174.700 0.029 0.000 1.039 173 T CA 1.217 63.339 62.100 0.037 0.000 1.142 173 T CB -0.300 68.572 68.868 0.007 0.000 0.866 173 T HN 0.166 nan 8.240 nan 0.000 0.444 174 L N 0.622 121.819 121.223 -0.043 0.000 2.042 174 L HA -0.037 4.303 4.340 0.001 0.000 0.210 174 L C 1.913 178.766 176.870 -0.027 0.000 1.076 174 L CA 1.713 56.504 54.840 -0.083 0.000 0.749 174 L CB -1.032 40.902 42.059 -0.208 0.000 0.893 174 L HN 0.124 nan 8.230 nan 0.000 0.432 175 F N 0.567 120.545 119.950 0.048 0.000 2.051 175 F HA -0.184 4.344 4.527 0.001 0.000 0.296 175 F C 2.561 178.395 175.800 0.056 0.000 1.122 175 F CA 1.808 59.837 58.000 0.048 0.000 1.201 175 F CB -0.982 38.041 39.000 0.038 0.000 0.978 175 F HN 0.201 nan 8.300 nan 0.000 0.472 176 E N -0.070 120.286 120.200 0.260 0.000 2.118 176 E HA -0.228 4.122 4.350 0.001 0.000 0.195 176 E C 2.362 179.056 176.600 0.156 0.000 0.992 176 E CA 1.103 57.605 56.400 0.169 0.000 0.804 176 E CB -0.408 29.367 29.700 0.124 0.000 0.741 176 E HN 0.376 nan 8.360 nan 0.000 0.458 177 A N 1.296 124.201 122.820 0.143 0.000 1.898 177 A HA -0.158 4.163 4.320 0.001 0.000 0.216 177 A C 2.180 179.865 177.584 0.167 0.000 1.181 177 A CA 0.972 53.101 52.037 0.153 0.000 0.620 177 A CB -0.525 18.555 19.000 0.133 0.000 0.819 177 A HN 0.125 nan 8.150 nan 0.000 0.442 178 I N -0.283 120.378 120.570 0.152 0.000 2.179 178 I HA -0.229 3.942 4.170 0.001 0.000 0.242 178 I C 2.449 178.650 176.117 0.139 0.000 1.088 178 I CA 1.324 62.703 61.300 0.131 0.000 1.357 178 I CB -0.375 37.715 38.000 0.150 0.000 1.051 178 I HN 0.303 nan 8.210 nan 0.000 0.409 179 E N 0.622 120.933 120.200 0.184 0.000 2.077 179 E HA -0.202 4.148 4.350 0.001 0.000 0.193 179 E C 2.066 178.825 176.600 0.266 0.000 0.989 179 E CA 0.978 57.523 56.400 0.241 0.000 0.800 179 E CB -0.303 29.507 29.700 0.184 0.000 0.746 179 E HN 0.433 nan 8.360 nan 0.000 0.452 180 E N 0.714 121.033 120.200 0.198 0.000 2.085 180 E HA -0.140 4.211 4.350 0.001 0.000 0.194 180 E C 1.975 178.683 176.600 0.179 0.000 0.994 180 E CA 1.148 57.671 56.400 0.205 0.000 0.801 180 E CB -0.257 29.585 29.700 0.237 0.000 0.743 180 E HN 0.230 nan 8.360 nan 0.000 0.453 181 A N 1.210 124.123 122.820 0.155 0.000 1.930 181 A HA -0.168 4.153 4.320 0.001 0.000 0.217 181 A C 2.041 179.583 177.584 -0.070 0.000 1.175 181 A CA 1.499 53.557 52.037 0.035 0.000 0.627 181 A CB -0.286 18.665 19.000 -0.082 0.000 0.815 181 A HN 0.122 nan 8.150 nan 0.000 0.443 182 K N -1.318 119.039 120.400 -0.071 0.000 2.283 182 K HA -0.093 4.227 4.320 0.001 0.000 0.202 182 K C 0.726 177.033 176.600 -0.489 0.000 1.048 182 K CA 1.406 57.533 56.287 -0.266 0.000 0.948 182 K CB -0.124 32.203 32.500 -0.287 0.000 0.742 182 K HN 0.719 nan 8.250 nan 0.000 0.458 183 H N -1.625 117.381 119.070 -0.106 0.000 2.784 183 H HA 0.135 4.692 4.556 0.001 0.000 0.273 183 H C 0.129 175.279 175.328 -0.296 0.000 1.112 183 H CA -0.805 55.132 56.048 -0.185 0.000 1.162 183 H CB 0.112 29.745 29.762 -0.215 0.000 1.586 183 H HN 0.230 nan 8.280 nan 0.000 0.548 184 C N 0.628 119.870 119.300 -0.097 0.000 2.443 184 C HA 0.319 4.779 4.460 0.001 0.000 0.369 184 C C 1.359 176.377 174.990 0.048 0.000 1.241 184 C CA -0.475 58.542 59.018 -0.002 0.000 2.413 184 C CB 1.476 29.346 27.740 0.216 0.000 2.451 184 C HN 0.605 nan 8.230 nan 0.000 0.595 185 D N 0.687 121.152 120.400 0.109 0.000 2.398 185 D HA 0.355 4.996 4.640 0.001 0.000 0.210 185 D C 0.157 176.514 176.300 0.095 0.000 1.094 185 D CA 0.428 54.475 54.000 0.079 0.000 0.839 185 D CB 0.176 41.022 40.800 0.076 0.000 0.963 185 D HN 1.072 nan 8.370 nan 0.000 0.506 186 A N -0.056 122.848 122.820 0.141 0.000 2.513 186 A HA 0.573 4.894 4.320 0.001 0.000 0.296 186 A C -2.129 175.592 177.584 0.229 0.000 1.052 186 A CA -0.833 51.293 52.037 0.149 0.000 0.714 186 A CB 1.105 20.170 19.000 0.107 0.000 1.279 186 A HN 0.113 nan 8.150 nan 0.000 0.397 187 F N 2.707 122.690 119.950 0.056 0.000 2.539 187 F HA 0.707 5.234 4.527 0.001 0.000 0.328 187 F C -0.477 175.392 175.800 0.115 0.000 1.148 187 F CA -0.548 57.496 58.000 0.072 0.000 0.940 187 F CB 1.805 40.819 39.000 0.024 0.000 1.194 187 F HN 0.627 nan 8.300 nan 0.000 0.438 188 M N 7.646 127.115 119.600 -0.219 0.000 2.181 188 M HA 0.574 5.055 4.480 0.001 0.000 0.323 188 M C -1.826 174.356 176.300 -0.197 0.000 1.004 188 M CA -0.634 54.604 55.300 -0.104 0.000 0.941 188 M CB 1.224 33.782 32.600 -0.071 0.000 1.579 188 M HN 0.341 nan 8.290 nan 0.000 0.427 189 V N 5.798 125.680 119.914 -0.055 0.000 2.498 189 V HA 0.418 4.539 4.120 0.001 0.000 0.279 189 V C -0.508 175.562 176.094 -0.040 0.000 1.048 189 V CA -0.490 61.815 62.300 0.008 0.000 0.967 189 V CB 1.444 33.281 31.823 0.024 0.000 0.988 189 V HN 0.672 nan 8.190 nan 0.000 0.473 190 V N 3.775 123.691 119.914 0.003 0.000 2.409 190 V HA 0.669 4.789 4.120 0.001 0.000 0.290 190 V C 0.729 176.812 176.094 -0.019 0.000 1.017 190 V CA 0.109 62.386 62.300 -0.037 0.000 0.841 190 V CB 1.060 32.845 31.823 -0.063 0.000 1.003 190 V HN 1.153 nan 8.190 nan 0.000 0.426 191 G N 3.633 112.420 108.800 -0.023 0.000 2.295 191 G HA2 -0.205 3.755 3.960 0.001 0.000 0.287 191 G HA3 -0.205 3.755 3.960 0.001 0.000 0.287 191 G C 0.079 174.998 174.900 0.032 0.000 1.055 191 G CA 0.669 45.764 45.100 -0.008 0.000 0.922 191 G HN 1.054 nan 8.290 nan 0.000 0.503 192 S N -0.740 115.001 115.700 0.069 0.000 2.647 192 S HA 0.650 5.121 4.470 0.001 0.000 0.300 192 S C 1.279 175.944 174.600 0.108 0.000 1.129 192 S CA 0.544 58.824 58.200 0.133 0.000 1.029 192 S CB 1.245 64.629 63.200 0.307 0.000 1.007 192 S HN 1.261 nan 8.310 nan 0.000 0.484 193 S N 4.462 120.225 115.700 0.104 0.000 2.561 193 S HA 0.131 4.602 4.470 0.001 0.000 0.225 193 S C 0.872 175.537 174.600 0.107 0.000 0.977 193 S CA 0.009 58.264 58.200 0.091 0.000 0.926 193 S CB -0.948 62.306 63.200 0.091 0.000 0.769 193 S HN 0.980 nan 8.310 nan 0.000 0.533 194 L N 0.303 121.602 121.223 0.126 0.000 3.677 194 L HA -0.147 4.194 4.340 0.001 0.000 0.464 194 L C 0.702 177.600 176.870 0.046 0.000 1.278 194 L CA 0.321 55.210 54.840 0.082 0.000 0.806 194 L CB -1.811 40.299 42.059 0.085 0.000 1.610 194 L HN 0.506 nan 8.230 nan 0.000 0.867 195 V N -3.726 116.244 119.914 0.094 0.000 3.346 195 V HA 0.345 4.466 4.120 0.001 0.000 0.309 195 V C 0.590 176.833 176.094 0.248 0.000 1.457 195 V CA -0.176 62.241 62.300 0.195 0.000 1.069 195 V CB 1.319 33.257 31.823 0.193 0.000 0.944 195 V HN 0.100 nan 8.190 nan 0.000 0.449 196 V N 1.885 121.873 119.914 0.124 0.000 2.370 196 V HA 0.601 4.722 4.120 0.001 0.000 0.283 196 V C -0.694 175.450 176.094 0.084 0.000 1.023 196 V CA -0.466 61.977 62.300 0.238 0.000 0.857 196 V CB 0.997 32.981 31.823 0.269 0.000 0.985 196 V HN 0.410 nan 8.190 nan 0.000 0.443 197 Y N 5.245 125.669 120.300 0.207 0.000 2.528 197 Y HA 0.510 5.061 4.550 0.001 0.000 0.335 197 Y C -0.917 175.082 175.900 0.165 0.000 1.093 197 Y CA -2.085 56.119 58.100 0.172 0.000 1.134 197 Y CB 1.069 39.598 38.460 0.116 0.000 1.253 197 Y HN 0.436 nan 8.280 nan 0.000 0.478 198 P HA 0.014 nan 4.420 nan 0.000 0.241 198 P C 0.915 178.319 177.300 0.173 0.000 1.191 198 P CA 0.982 64.247 63.100 0.274 0.000 0.771 198 P CB 0.030 31.837 31.700 0.178 0.000 0.929 199 A N 1.779 124.711 122.820 0.186 0.000 1.927 199 A HA -0.185 4.136 4.320 0.001 0.000 0.220 199 A C 2.434 180.099 177.584 0.134 0.000 1.185 199 A CA 2.222 54.402 52.037 0.239 0.000 0.639 199 A CB -1.464 17.717 19.000 0.302 0.000 0.820 199 A HN 0.289 nan 8.150 nan 0.000 0.451 200 A N -1.176 121.564 122.820 -0.134 0.000 2.186 200 A HA -0.085 4.236 4.320 0.001 0.000 0.219 200 A C 1.813 179.301 177.584 -0.159 0.000 1.159 200 A CA 1.960 53.797 52.037 -0.333 0.000 0.680 200 A CB -0.379 18.059 19.000 -0.936 0.000 0.787 200 A HN 0.517 nan 8.150 nan 0.000 0.467 201 E N -0.380 119.802 120.200 -0.030 0.000 2.299 201 E HA 0.085 4.436 4.350 0.001 0.000 0.193 201 E C 1.732 178.337 176.600 0.009 0.000 0.998 201 E CA 0.227 56.688 56.400 0.102 0.000 0.851 201 E CB -0.294 29.486 29.700 0.134 0.000 0.795 201 E HN 0.653 nan 8.360 nan 0.000 0.492 202 L N 0.632 121.799 121.223 -0.093 0.000 2.042 202 L HA -0.147 4.194 4.340 0.001 0.000 0.210 202 L C -0.743 175.796 176.870 -0.551 0.000 1.076 202 L CA 1.341 56.061 54.840 -0.201 0.000 0.749 202 L CB -1.300 40.745 42.059 -0.024 0.000 0.893 202 L HN 0.171 nan 8.230 nan 0.000 0.432 203 P HA -0.179 nan 4.420 nan 0.000 0.217 203 P C 1.176 178.041 177.300 -0.724 0.000 1.150 203 P CA 1.398 63.985 63.100 -0.856 0.000 0.832 203 P CB -0.040 31.417 31.700 -0.404 0.000 0.787 204 Y N -0.881 119.191 120.300 -0.380 0.000 2.242 204 Y HA -0.108 4.443 4.550 0.001 0.000 0.291 204 Y C 2.284 178.021 175.900 -0.272 0.000 1.137 204 Y CA 0.990 58.922 58.100 -0.280 0.000 1.181 204 Y CB -1.043 37.319 38.460 -0.164 0.000 0.989 204 Y HN -0.103 nan 8.280 nan 0.000 0.527 205 I N -0.772 119.711 120.570 -0.145 0.000 2.226 205 I HA -0.315 3.855 4.170 0.001 0.000 0.245 205 I C 2.519 178.488 176.117 -0.246 0.000 1.100 205 I CA 1.168 62.374 61.300 -0.156 0.000 1.374 205 I CB -0.534 37.387 38.000 -0.133 0.000 1.057 205 I HN 0.184 nan 8.210 nan 0.000 0.413 206 A N 0.657 123.219 122.820 -0.430 0.000 1.930 206 A HA -0.227 4.093 4.320 0.001 0.000 0.217 206 A C 2.258 179.654 177.584 -0.313 0.000 1.175 206 A CA 1.705 53.485 52.037 -0.429 0.000 0.627 206 A CB -0.371 18.150 19.000 -0.798 0.000 0.815 206 A HN 0.230 nan 8.150 nan 0.000 0.443 207 K N 0.737 120.922 120.400 -0.357 0.000 2.057 207 K HA -0.148 4.173 4.320 0.001 0.000 0.207 207 K C 1.980 178.477 176.600 -0.173 0.000 1.049 207 K CA 2.098 58.216 56.287 -0.282 0.000 0.931 207 K CB -0.305 31.982 32.500 -0.355 0.000 0.714 207 K HN 0.465 nan 8.250 nan 0.000 0.440 208 K N -0.454 119.861 120.400 -0.143 0.000 2.147 208 K HA -0.055 4.266 4.320 0.001 0.000 0.205 208 K C 1.658 178.195 176.600 -0.105 0.000 1.049 208 K CA 1.265 57.494 56.287 -0.097 0.000 0.936 208 K CB -0.215 32.240 32.500 -0.075 0.000 0.722 208 K HN 0.190 nan 8.250 nan 0.000 0.446 209 A N 0.184 122.923 122.820 -0.134 0.000 2.168 209 A HA 0.139 4.460 4.320 0.001 0.000 0.215 209 A C 1.488 179.010 177.584 -0.102 0.000 1.152 209 A CA 1.053 53.011 52.037 -0.133 0.000 0.716 209 A CB -0.462 18.438 19.000 -0.166 0.000 0.794 209 A HN 0.608 nan 8.150 nan 0.000 0.465 210 G N -2.287 106.456 108.800 -0.096 0.000 2.157 210 G HA2 0.116 4.077 3.960 0.001 0.000 0.239 210 G HA3 0.116 4.077 3.960 0.001 0.000 0.239 210 G C 0.450 175.318 174.900 -0.054 0.000 0.982 210 G CA 0.302 45.361 45.100 -0.069 0.000 0.650 210 G HN 1.541 nan 8.290 nan 0.000 0.527 211 A N 0.136 122.919 122.820 -0.062 0.000 2.406 211 A HA 0.573 4.893 4.320 0.001 0.000 0.243 211 A C 0.735 178.314 177.584 -0.007 0.000 1.082 211 A CA 0.218 52.247 52.037 -0.014 0.000 0.786 211 A CB 0.412 19.419 19.000 0.013 0.000 1.029 211 A HN 0.218 nan 8.150 nan 0.000 0.495 212 K N 1.498 121.919 120.400 0.035 0.000 2.249 212 K HA 0.317 4.637 4.320 0.001 0.000 0.280 212 K C -0.444 176.206 176.600 0.084 0.000 1.033 212 K CA 0.056 56.369 56.287 0.042 0.000 0.946 212 K CB 0.849 33.380 32.500 0.052 0.000 1.005 212 K HN 0.613 nan 8.250 nan 0.000 0.469 213 M N 4.342 123.988 119.600 0.078 0.000 2.268 213 M HA 0.492 4.973 4.480 0.001 0.000 0.344 213 M C -0.015 176.506 176.300 0.368 0.000 1.106 213 M CA -0.557 54.857 55.300 0.190 0.000 1.010 213 M CB 0.686 33.218 32.600 -0.114 0.000 1.649 213 M HN 0.393 nan 8.290 nan 0.000 0.443 214 I N 3.564 124.400 120.570 0.443 0.000 2.647 214 I HA 0.599 4.769 4.170 0.001 0.000 0.295 214 I C -0.969 175.147 176.117 -0.002 0.000 1.078 214 I CA -0.714 60.719 61.300 0.222 0.000 1.048 214 I CB 3.047 41.103 38.000 0.093 0.000 1.239 214 I HN 0.665 nan 8.210 nan 0.000 0.421 215 I N 5.937 126.329 120.570 -0.298 0.000 2.569 215 I HA 0.520 4.691 4.170 0.001 0.000 0.290 215 I C -1.583 174.368 176.117 -0.276 0.000 1.088 215 I CA -0.614 60.365 61.300 -0.534 0.000 1.047 215 I CB 1.922 39.175 38.000 -1.244 0.000 1.237 215 I HN 0.234 nan 8.210 nan 0.000 0.421 216 V N 6.629 126.430 119.914 -0.190 0.000 2.376 216 V HA 0.574 4.695 4.120 0.001 0.000 0.287 216 V C -0.706 175.328 176.094 -0.101 0.000 1.015 216 V CA -0.496 61.734 62.300 -0.116 0.000 0.834 216 V CB 1.452 33.228 31.823 -0.079 0.000 1.001 216 V HN 0.769 nan 8.190 nan 0.000 0.428 217 N N 2.495 121.144 118.700 -0.086 0.000 2.405 217 N HA 0.638 5.379 4.740 0.001 0.000 0.274 217 N C 0.622 176.111 175.510 -0.036 0.000 1.170 217 N CA 0.097 53.112 53.050 -0.058 0.000 0.848 217 N CB 2.227 40.674 38.487 -0.067 0.000 1.629 217 N HN 0.499 nan 8.380 nan 0.000 0.481 218 A N 1.354 124.163 122.820 -0.018 0.000 1.933 218 A HA -0.014 4.306 4.320 0.001 0.000 0.218 218 A C 0.378 177.960 177.584 -0.004 0.000 1.175 218 A CA 1.423 53.456 52.037 -0.008 0.000 0.628 218 A CB -0.277 18.724 19.000 0.002 0.000 0.814 218 A HN 0.702 nan 8.150 nan 0.000 0.444 219 E N -1.092 119.107 120.200 -0.001 0.000 2.359 219 E HA 0.399 4.749 4.350 0.001 0.000 0.266 219 E C -2.781 173.820 176.600 0.000 0.000 0.920 219 E CA -2.572 53.832 56.400 0.006 0.000 0.788 219 E CB 2.002 31.714 29.700 0.019 0.000 1.279 219 E HN 0.135 nan 8.360 nan 0.000 0.438 220 P HA 0.043 nan 4.420 nan 0.000 0.274 220 P C -0.646 176.672 177.300 0.029 0.000 1.237 220 P CA -0.166 62.940 63.100 0.011 0.000 0.793 220 P CB 1.000 32.713 31.700 0.022 0.000 0.977 221 T N -2.121 112.457 114.554 0.041 0.000 2.907 221 T HA 0.369 4.720 4.350 0.001 0.000 0.290 221 T C 0.904 175.669 174.700 0.109 0.000 1.066 221 T CA -0.770 61.376 62.100 0.076 0.000 1.012 221 T CB 0.927 69.844 68.868 0.081 0.000 1.184 221 T HN 0.111 nan 8.240 nan 0.000 0.522 222 M N 0.966 120.646 119.600 0.134 0.000 2.630 222 M HA 0.370 4.850 4.480 0.001 0.000 0.254 222 M C 1.756 178.176 176.300 0.200 0.000 1.092 222 M CA 0.873 56.263 55.300 0.149 0.000 1.087 222 M CB -1.164 31.526 32.600 0.150 0.000 1.453 222 M HN 0.884 nan 8.290 nan 0.000 0.509 223 A N -1.560 121.401 122.820 0.235 0.000 2.267 223 A HA 0.091 4.411 4.320 0.001 0.000 0.213 223 A C 1.540 179.296 177.584 0.288 0.000 1.192 223 A CA 0.375 52.571 52.037 0.265 0.000 0.851 223 A CB -0.381 18.761 19.000 0.236 0.000 0.881 223 A HN 0.354 nan 8.150 nan 0.000 0.494 224 D N 1.110 121.677 120.400 0.279 0.000 2.170 224 D HA -0.171 4.469 4.640 0.001 0.000 0.193 224 D C -0.663 175.801 176.300 0.273 0.000 1.004 224 D CA 1.831 56.009 54.000 0.297 0.000 0.860 224 D CB -1.521 39.357 40.800 0.129 0.000 0.931 224 D HN 0.320 nan 8.370 nan 0.000 0.448 225 P HA -0.106 nan 4.420 nan 0.000 0.218 225 P C 1.687 179.009 177.300 0.036 0.000 1.146 225 P CA 0.881 64.036 63.100 0.092 0.000 0.813 225 P CB -0.235 31.512 31.700 0.078 0.000 0.778 226 I N -6.944 113.594 120.570 -0.052 0.000 3.793 226 I HA 0.168 4.338 4.170 0.001 0.000 0.315 226 I C 0.080 175.977 176.117 -0.366 0.000 1.275 226 I CA 0.038 61.191 61.300 -0.245 0.000 1.214 226 I CB -0.414 37.318 38.000 -0.446 0.000 1.018 226 I HN -0.326 nan 8.210 nan 0.000 0.439 227 F N 2.241 122.156 119.950 -0.059 0.000 2.385 227 F HA 0.283 4.811 4.527 0.001 0.000 0.336 227 F C 1.370 177.159 175.800 -0.018 0.000 1.100 227 F CA -0.313 57.664 58.000 -0.039 0.000 1.116 227 F CB 0.701 39.684 39.000 -0.029 0.000 1.166 227 F HN -0.016 nan 8.300 nan 0.000 0.511 228 D N 1.173 121.666 120.400 0.154 0.000 2.234 228 D HA 0.015 4.655 4.640 0.001 0.000 0.205 228 D C -0.092 176.267 176.300 0.099 0.000 0.962 228 D CA 1.230 55.285 54.000 0.092 0.000 0.855 228 D CB 0.597 41.434 40.800 0.061 0.000 0.951 228 D HN 0.063 nan 8.370 nan 0.000 0.500 229 V N 1.327 121.320 119.914 0.132 0.000 2.668 229 V HA 0.219 4.340 4.120 0.001 0.000 0.304 229 V C -0.675 175.452 176.094 0.056 0.000 1.071 229 V CA -0.828 61.520 62.300 0.079 0.000 0.894 229 V CB 2.543 34.400 31.823 0.056 0.000 1.008 229 V HN -0.146 nan 8.190 nan 0.000 0.425 230 K N 5.672 126.085 120.400 0.021 0.000 2.292 230 K HA 0.795 5.115 4.320 0.001 0.000 0.257 230 K C -1.334 175.242 176.600 -0.040 0.000 0.940 230 K CA -0.562 55.702 56.287 -0.038 0.000 0.811 230 K CB 2.684 35.175 32.500 -0.014 0.000 1.120 230 K HN 0.505 nan 8.250 nan 0.000 0.428 231 I N 3.712 124.241 120.570 -0.068 0.000 2.499 231 I HA 0.327 4.498 4.170 0.001 0.000 0.288 231 I C -0.686 175.400 176.117 -0.052 0.000 1.048 231 I CA -0.977 60.295 61.300 -0.047 0.000 1.062 231 I CB 1.626 39.601 38.000 -0.042 0.000 1.238 231 I HN 0.388 nan 8.210 nan 0.000 0.426 232 I N 4.937 125.488 120.570 -0.032 0.000 2.321 232 I HA 0.749 4.920 4.170 0.001 0.000 0.291 232 I C 0.610 176.715 176.117 -0.020 0.000 0.998 232 I CA 0.161 61.445 61.300 -0.026 0.000 1.227 232 I CB 0.674 38.665 38.000 -0.015 0.000 1.368 232 I HN 0.849 nan 8.210 nan 0.000 0.466 233 G N 6.548 115.335 108.800 -0.021 0.000 2.324 233 G HA2 0.126 4.087 3.960 0.001 0.000 0.293 233 G HA3 0.126 4.087 3.960 0.001 0.000 0.293 233 G C -1.378 173.512 174.900 -0.017 0.000 1.297 233 G CA -0.980 44.111 45.100 -0.015 0.000 0.853 233 G HN 0.392 nan 8.290 nan 0.000 0.535 234 K N 0.523 120.916 120.400 -0.012 0.000 2.276 234 K HA 0.532 4.853 4.320 0.001 0.000 0.283 234 K C 1.343 177.930 176.600 -0.021 0.000 1.044 234 K CA 0.147 56.426 56.287 -0.013 0.000 0.944 234 K CB 1.898 34.395 32.500 -0.005 0.000 1.012 234 K HN 0.650 nan 8.250 nan 0.000 0.472 235 A N 3.439 126.239 122.820 -0.033 0.000 1.883 235 A HA -0.150 4.171 4.320 0.001 0.000 0.217 235 A C 2.151 179.711 177.584 -0.041 0.000 1.186 235 A CA 2.102 54.109 52.037 -0.049 0.000 0.624 235 A CB -1.141 17.813 19.000 -0.077 0.000 0.822 235 A HN 0.955 nan 8.150 nan 0.000 0.444 236 G N 0.002 108.783 108.800 -0.032 0.000 2.501 236 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 236 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 236 G C 1.335 176.239 174.900 0.005 0.000 1.114 236 G CA 1.291 46.386 45.100 -0.009 0.000 0.757 236 G HN 0.861 nan 8.290 nan 0.000 0.559 237 E N -0.708 119.491 120.200 -0.001 0.000 2.290 237 E HA 0.105 4.456 4.350 0.001 0.000 0.197 237 E C 2.156 178.756 176.600 -0.001 0.000 0.948 237 E CA 0.237 56.639 56.400 0.003 0.000 0.895 237 E CB -0.170 29.532 29.700 0.003 0.000 0.865 237 E HN 0.192 nan 8.360 nan 0.000 0.486 238 V N 1.873 121.781 119.914 -0.009 0.000 2.283 238 V HA -0.180 3.941 4.120 0.001 0.000 0.243 238 V C 2.507 178.594 176.094 -0.011 0.000 1.039 238 V CA 0.992 63.285 62.300 -0.012 0.000 1.016 238 V CB -0.462 31.348 31.823 -0.022 0.000 0.650 238 V HN 0.288 nan 8.190 nan 0.000 0.449 239 L N 0.799 122.012 121.223 -0.017 0.000 1.997 239 L HA -0.137 4.204 4.340 0.001 0.000 0.216 239 L C 0.519 177.391 176.870 0.003 0.000 1.074 239 L CA 2.810 57.642 54.840 -0.013 0.000 0.763 239 L CB -2.685 39.359 42.059 -0.025 0.000 0.890 239 L HN 0.348 nan 8.230 nan 0.000 0.434 240 P HA -0.191 nan 4.420 nan 0.000 0.216 240 P C 1.466 178.774 177.300 0.013 0.000 1.150 240 P CA 1.442 64.555 63.100 0.021 0.000 0.837 240 P CB 0.034 31.752 31.700 0.029 0.000 0.786 241 K N -0.117 120.288 120.400 0.008 0.000 2.032 241 K HA -0.092 4.228 4.320 0.001 0.000 0.209 241 K C 2.297 178.900 176.600 0.005 0.000 1.048 241 K CA 1.268 57.559 56.287 0.005 0.000 0.927 241 K CB -0.904 31.598 32.500 0.003 0.000 0.712 241 K HN 0.136 nan 8.250 nan 0.000 0.441 242 I N -0.128 120.444 120.570 0.003 0.000 2.142 242 I HA -0.298 3.872 4.170 0.001 0.000 0.240 242 I C 1.985 178.106 176.117 0.006 0.000 1.078 242 I CA 1.096 62.398 61.300 0.002 0.000 1.343 242 I CB -0.403 37.596 38.000 -0.002 0.000 1.046 242 I HN -0.065 nan 8.210 nan 0.000 0.405 243 V N 0.719 120.638 119.914 0.008 0.000 2.324 243 V HA -0.278 3.843 4.120 0.001 0.000 0.250 243 V C 2.526 178.626 176.094 0.011 0.000 1.060 243 V CA 1.815 64.122 62.300 0.011 0.000 1.042 243 V CB -0.683 31.151 31.823 0.018 0.000 0.650 243 V HN 0.418 nan 8.190 nan 0.000 0.450 244 E N -0.117 120.089 120.200 0.010 0.000 2.106 244 E HA -0.179 4.171 4.350 0.001 0.000 0.192 244 E C 2.224 178.828 176.600 0.007 0.000 0.984 244 E CA 0.976 57.381 56.400 0.008 0.000 0.806 244 E CB -0.199 29.505 29.700 0.007 0.000 0.750 244 E HN 0.686 nan 8.360 nan 0.000 0.458 245 E N 0.249 120.453 120.200 0.007 0.000 2.285 245 E HA -0.058 4.293 4.350 0.001 0.000 0.194 245 E C 2.032 178.636 176.600 0.007 0.000 0.997 245 E CA 0.333 56.737 56.400 0.007 0.000 0.845 245 E CB 0.314 30.018 29.700 0.007 0.000 0.782 245 E HN 0.052 nan 8.360 nan 0.000 0.491 246 V N 1.380 121.299 119.914 0.008 0.000 2.488 246 V HA -0.187 3.934 4.120 0.001 0.000 0.246 246 V C 2.064 178.163 176.094 0.008 0.000 1.046 246 V CA 1.380 63.685 62.300 0.008 0.000 1.053 246 V CB -0.242 31.586 31.823 0.009 0.000 0.679 246 V HN 0.146 nan 8.190 nan 0.000 0.458 247 K N 0.311 120.716 120.400 0.007 0.000 2.057 247 K HA -0.223 4.098 4.320 0.001 0.000 0.207 247 K C 2.350 178.954 176.600 0.006 0.000 1.049 247 K CA 1.794 58.085 56.287 0.006 0.000 0.931 247 K CB -0.283 32.221 32.500 0.006 0.000 0.714 247 K HN 0.333 nan 8.250 nan 0.000 0.440 248 R N 1.438 121.941 120.500 0.006 0.000 2.096 248 R HA -0.100 4.241 4.340 0.001 0.000 0.235 248 R C 1.915 178.218 176.300 0.006 0.000 1.127 248 R CA 1.140 57.243 56.100 0.005 0.000 0.968 248 R CB -0.214 30.089 30.300 0.005 0.000 0.861 248 R HN 0.144 nan 8.270 nan 0.000 0.440 249 L N 0.217 121.445 121.223 0.007 0.000 2.465 249 L HA 0.011 4.352 4.340 0.001 0.000 0.224 249 L C 1.493 178.367 176.870 0.008 0.000 1.145 249 L CA 0.473 55.318 54.840 0.008 0.000 0.834 249 L CB -0.068 41.996 42.059 0.009 0.000 0.944 249 L HN 0.114 nan 8.230 nan 0.000 0.451 250 R N -0.420 120.084 120.500 0.007 0.000 2.509 250 R HA 0.187 4.527 4.340 0.001 0.000 0.300 250 R C 0.803 177.106 176.300 0.005 0.000 0.985 250 R CA 0.007 56.111 56.100 0.006 0.000 1.092 250 R CB 0.198 30.502 30.300 0.006 0.000 1.237 250 R HN 0.292 nan 8.270 nan 0.000 0.546 251 S N -0.574 115.129 115.700 0.005 0.000 2.694 251 S HA 0.553 5.024 4.470 0.001 0.000 0.278 251 S C 0.704 175.306 174.600 0.004 0.000 1.152 251 S CA -0.292 57.910 58.200 0.004 0.000 1.010 251 S CB 0.995 64.198 63.200 0.004 0.000 1.104 251 S HN 0.257 nan 8.310 nan 0.000 0.547 252 E N 0.000 120.202 120.200 0.003 0.000 2.725 252 E HA 0.000 4.351 4.350 0.001 0.000 0.291 252 E CA 0.000 56.402 56.400 0.003 0.000 0.976 252 E CB 0.000 29.702 29.700 0.003 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440