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 2i5b_1_A DATA FIRST_RESID 3 DATA SEQUENCE MHKALTIAGS DSSGGAGIQA DLKTFQEKNV YGMTALTVIV AMDPNNSWNH DATA SEQUENCE QVFPIDTDTI RAQLATITDG IGVDAMKTGM LPTVDIIELA AKTIKEKQLK DATA SEQUENCE NVVIDPVMVC KGANEVLYPE HAQALREQLA PLATVITPNL FEASQLSGMD DATA SEQUENCE ELKTVDDMIE AAKKIHALGA QYVVITGGGK LKHEKAVDVL YDGETAEVLE DATA SEQUENCE SEMIDTPYTH GAGCTFSAAV TAELAKGAEV KEAIYAAKEF ITAAIKESFP DATA SEQUENCE LNQYVGPTKH SALRLNQQS 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.157 176.300 -0.238 0.000 1.140 3 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 3 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 4 H N 2.046 121.095 119.070 -0.035 0.000 2.771 4 H HA 0.364 4.919 4.556 -0.002 0.000 0.364 4 H C -0.658 174.644 175.328 -0.044 0.000 1.133 4 H CA 0.334 56.350 56.048 -0.052 0.000 1.423 4 H CB 0.819 30.541 29.762 -0.067 0.000 1.425 4 H HN 0.376 nan 8.280 nan 0.000 0.606 5 K N 0.774 121.212 120.400 0.062 0.000 2.316 5 K HA 0.708 5.027 4.320 -0.002 0.000 0.251 5 K C -0.951 175.586 176.600 -0.105 0.000 0.934 5 K CA -0.831 55.471 56.287 0.025 0.000 0.802 5 K CB 2.615 35.146 32.500 0.052 0.000 1.171 5 K HN 0.642 nan 8.250 nan 0.000 0.426 6 A N 2.135 124.816 122.820 -0.233 0.000 2.435 6 A HA 0.669 4.988 4.320 -0.002 0.000 0.304 6 A C -1.753 175.717 177.584 -0.191 0.000 1.064 6 A CA -0.747 51.066 52.037 -0.375 0.000 0.727 6 A CB 1.193 19.617 19.000 -0.960 0.000 1.284 6 A HN 0.612 nan 8.150 nan 0.000 0.415 7 L N 1.107 122.295 121.223 -0.059 0.000 2.325 7 L HA 0.847 5.186 4.340 -0.002 0.000 0.278 7 L C -0.043 176.919 176.870 0.154 0.000 1.023 7 L CA 0.195 55.069 54.840 0.057 0.000 0.811 7 L CB 2.071 44.151 42.059 0.035 0.000 1.249 7 L HN 0.684 nan 8.230 nan 0.000 0.431 8 T N 5.770 120.438 114.554 0.190 0.000 2.809 8 T HA 0.574 4.923 4.350 -0.002 0.000 0.284 8 T C -0.460 174.286 174.700 0.077 0.000 0.992 8 T CA -0.403 61.787 62.100 0.151 0.000 0.957 8 T CB 0.202 69.150 68.868 0.134 0.000 0.942 8 T HN 0.532 nan 8.240 nan 0.000 0.439 9 I N 5.112 125.717 120.570 0.059 0.000 2.282 9 I HA 0.640 4.809 4.170 -0.002 0.000 0.290 9 I C 0.453 176.593 176.117 0.039 0.000 1.090 9 I CA -0.280 61.046 61.300 0.043 0.000 1.231 9 I CB 0.281 38.304 38.000 0.038 0.000 1.434 9 I HN 0.796 nan 8.210 nan 0.000 0.487 10 A N 4.452 127.291 122.820 0.032 0.000 2.524 10 A HA 0.906 5.225 4.320 -0.002 0.000 0.303 10 A C -0.629 176.969 177.584 0.022 0.000 1.195 10 A CA -0.510 51.542 52.037 0.026 0.000 0.651 10 A CB 0.865 19.872 19.000 0.011 0.000 1.323 10 A HN 0.552 nan 8.150 nan 0.000 0.479 11 G N -0.436 108.376 108.800 0.019 0.000 2.454 11 G HA2 0.539 4.498 3.960 -0.002 0.000 0.329 11 G HA3 0.539 4.498 3.960 -0.002 0.000 0.329 11 G C -0.325 174.578 174.900 0.006 0.000 1.177 11 G CA 0.243 45.354 45.100 0.019 0.000 0.951 11 G HN 1.114 nan 8.290 nan 0.000 0.485 12 S N -0.317 115.387 115.700 0.006 0.000 2.523 12 S HA 0.308 4.777 4.470 -0.002 0.000 0.275 12 S C -0.668 173.929 174.600 -0.005 0.000 1.281 12 S CA -0.517 57.681 58.200 -0.004 0.000 1.050 12 S CB 0.999 64.195 63.200 -0.008 0.000 0.937 12 S HN 0.565 nan 8.310 nan 0.000 0.492 13 D N 3.318 123.719 120.400 0.002 0.000 2.392 13 D HA 0.369 5.008 4.640 -0.002 0.000 0.228 13 D C 0.812 177.121 176.300 0.015 0.000 1.074 13 D CA -0.390 53.620 54.000 0.016 0.000 0.838 13 D CB 1.191 42.038 40.800 0.079 0.000 1.067 13 D HN 0.378 nan 8.370 nan 0.000 0.511 14 S N 1.776 117.460 115.700 -0.027 0.000 2.419 14 S HA -0.172 4.297 4.470 -0.002 0.000 0.235 14 S C 1.839 176.456 174.600 0.028 0.000 1.019 14 S CA 1.316 59.501 58.200 -0.026 0.000 0.982 14 S CB -0.145 63.006 63.200 -0.082 0.000 0.789 14 S HN 0.683 nan 8.310 nan 0.000 0.490 15 S N 0.391 116.133 115.700 0.070 0.000 2.527 15 S HA 0.296 4.765 4.470 -0.002 0.000 0.222 15 S C 1.565 176.263 174.600 0.162 0.000 0.985 15 S CA 0.806 59.106 58.200 0.166 0.000 0.921 15 S CB -0.164 63.196 63.200 0.266 0.000 0.772 15 S HN 0.785 nan 8.310 nan 0.000 0.529 16 G N -0.071 108.814 108.800 0.142 0.000 2.175 16 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.244 16 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.244 16 G C 0.750 175.738 174.900 0.146 0.000 0.982 16 G CA 0.076 45.245 45.100 0.115 0.000 0.641 16 G HN 1.061 nan 8.290 nan 0.000 0.527 17 G N -0.656 108.281 108.800 0.228 0.000 2.833 17 G HA2 0.707 4.666 3.960 -0.002 0.000 0.210 17 G HA3 0.707 4.666 3.960 -0.002 0.000 0.210 17 G C 0.707 175.668 174.900 0.102 0.000 1.139 17 G CA 1.756 47.005 45.100 0.248 0.000 0.771 17 G HN 1.582 nan 8.290 nan 0.000 0.535 18 A N -0.933 121.901 122.820 0.024 0.000 2.578 18 A HA 0.844 5.163 4.320 -0.002 0.000 0.255 18 A C 1.326 178.891 177.584 -0.032 0.000 1.251 18 A CA 0.419 52.399 52.037 -0.094 0.000 0.882 18 A CB -0.027 18.816 19.000 -0.263 0.000 1.416 18 A HN 1.578 nan 8.150 nan 0.000 0.462 19 G N -0.489 108.288 108.800 -0.039 0.000 2.596 19 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.334 19 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.334 19 G C 0.883 175.741 174.900 -0.070 0.000 1.351 19 G CA 0.916 45.995 45.100 -0.035 0.000 0.965 19 G HN 1.134 nan 8.290 nan 0.000 0.533 20 I N 0.814 121.350 120.570 -0.057 0.000 2.236 20 I HA -0.206 3.963 4.170 -0.002 0.000 0.249 20 I C 2.930 178.978 176.117 -0.115 0.000 1.102 20 I CA 2.624 63.877 61.300 -0.079 0.000 1.365 20 I CB -0.765 37.210 38.000 -0.042 0.000 1.051 20 I HN 0.590 nan 8.210 nan 0.000 0.420 21 Q N -0.179 119.569 119.800 -0.086 0.000 2.016 21 Q HA -0.038 4.301 4.340 -0.002 0.000 0.200 21 Q C 2.408 178.298 176.000 -0.183 0.000 0.978 21 Q CA 1.976 57.721 55.803 -0.098 0.000 0.833 21 Q CB -0.779 27.939 28.738 -0.035 0.000 0.895 21 Q HN 0.542 nan 8.270 nan 0.000 0.427 22 A N 1.266 123.994 122.820 -0.154 0.000 1.892 22 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 22 A C 1.705 179.094 177.584 -0.325 0.000 1.188 22 A CA 2.082 53.999 52.037 -0.200 0.000 0.631 22 A CB -0.839 18.158 19.000 -0.006 0.000 0.822 22 A HN 0.320 nan 8.150 nan 0.000 0.447 23 D N -0.038 120.148 120.400 -0.356 0.000 2.084 23 D HA -0.120 4.519 4.640 -0.002 0.000 0.194 23 D C 2.034 177.823 176.300 -0.852 0.000 0.990 23 D CA 1.249 54.838 54.000 -0.686 0.000 0.826 23 D CB -0.489 39.967 40.800 -0.573 0.000 0.971 23 D HN 0.450 nan 8.370 nan 0.000 0.453 24 L N 0.632 121.591 121.223 -0.440 0.000 2.017 24 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 24 L C 2.447 179.208 176.870 -0.180 0.000 1.073 24 L CA 1.266 55.971 54.840 -0.224 0.000 0.745 24 L CB -0.285 41.702 42.059 -0.121 0.000 0.894 24 L HN -0.009 nan 8.230 nan 0.000 0.432 25 K N -0.633 119.616 120.400 -0.252 0.000 2.032 25 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 25 K C 2.054 178.576 176.600 -0.131 0.000 1.048 25 K CA 1.993 58.139 56.287 -0.235 0.000 0.927 25 K CB -0.369 31.834 32.500 -0.496 0.000 0.712 25 K HN 0.301 nan 8.250 nan 0.000 0.441 26 T N 0.967 115.399 114.554 -0.203 0.000 2.708 26 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 26 T C 1.654 176.346 174.700 -0.013 0.000 1.037 26 T CA 1.225 63.279 62.100 -0.076 0.000 1.146 26 T CB -0.391 68.370 68.868 -0.179 0.000 0.865 26 T HN 0.174 nan 8.240 nan 0.000 0.435 27 F N 1.096 120.981 119.950 -0.108 0.000 2.095 27 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 27 F C 2.990 178.757 175.800 -0.054 0.000 1.104 27 F CA 0.759 58.703 58.000 -0.094 0.000 1.232 27 F CB -0.247 38.702 39.000 -0.086 0.000 0.987 27 F HN 0.125 nan 8.300 nan 0.000 0.475 28 Q N 0.868 120.764 119.800 0.159 0.000 2.050 28 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 28 Q C 1.924 177.989 176.000 0.108 0.000 0.980 28 Q CA 1.513 57.377 55.803 0.102 0.000 0.840 28 Q CB -0.338 28.436 28.738 0.060 0.000 0.898 28 Q HN 0.204 nan 8.270 nan 0.000 0.424 29 E N 0.345 120.625 120.200 0.133 0.000 2.130 29 E HA -0.172 4.177 4.350 -0.002 0.000 0.196 29 E C 0.959 177.648 176.600 0.147 0.000 0.998 29 E CA 1.176 57.688 56.400 0.186 0.000 0.806 29 E CB -0.016 29.900 29.700 0.359 0.000 0.738 29 E HN 0.381 nan 8.360 nan 0.000 0.459 30 K N 0.667 121.119 120.400 0.087 0.000 2.446 30 K HA 0.044 4.363 4.320 -0.002 0.000 0.203 30 K C 0.144 176.778 176.600 0.057 0.000 1.027 30 K CA -0.175 56.141 56.287 0.048 0.000 1.166 30 K CB 0.099 32.573 32.500 -0.042 0.000 0.869 30 K HN -0.063 nan 8.250 nan 0.000 0.504 31 N N 0.930 119.676 118.700 0.078 0.000 2.735 31 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 31 N C -1.449 174.108 175.510 0.078 0.000 1.083 31 N CA 0.425 53.522 53.050 0.079 0.000 0.703 31 N CB -1.208 37.324 38.487 0.074 0.000 1.005 31 N HN -0.046 nan 8.380 nan 0.000 0.550 32 V N 1.997 121.948 119.914 0.062 0.000 2.417 32 V HA 0.251 4.370 4.120 -0.002 0.000 0.291 32 V C 0.125 176.243 176.094 0.040 0.000 1.024 32 V CA -0.888 61.422 62.300 0.017 0.000 0.861 32 V CB 1.210 32.949 31.823 -0.140 0.000 0.985 32 V HN 0.243 nan 8.190 nan 0.000 0.436 33 Y N 4.079 124.345 120.300 -0.057 0.000 2.697 33 Y HA 0.456 5.005 4.550 -0.003 0.000 0.349 33 Y C 0.875 176.745 175.900 -0.051 0.000 1.120 33 Y CA 0.166 58.247 58.100 -0.032 0.000 1.468 33 Y CB 0.374 38.813 38.460 -0.036 0.000 1.182 33 Y HN 0.714 nan 8.280 nan 0.000 0.525 34 G N 6.913 115.543 108.800 -0.282 0.000 2.377 34 G HA2 0.546 4.505 3.960 -0.002 0.000 0.299 34 G HA3 0.546 4.505 3.960 -0.002 0.000 0.299 34 G C -1.079 173.715 174.900 -0.177 0.000 1.150 34 G CA -0.890 44.177 45.100 -0.054 0.000 0.847 34 G HN 0.649 nan 8.290 nan 0.000 0.501 35 M N 1.101 120.700 119.600 -0.001 0.000 2.446 35 M HA 0.406 4.885 4.480 -0.002 0.000 0.294 35 M C -0.386 175.949 176.300 0.059 0.000 1.158 35 M CA -0.725 54.578 55.300 0.006 0.000 0.899 35 M CB 3.106 35.734 32.600 0.048 0.000 1.687 35 M HN 0.597 nan 8.290 nan 0.000 0.455 36 T N -0.400 114.174 114.554 0.034 0.000 2.824 36 T HA 0.844 5.194 4.350 -0.002 0.000 0.282 36 T C -0.642 174.076 174.700 0.030 0.000 0.993 36 T CA -0.874 61.247 62.100 0.035 0.000 0.967 36 T CB 1.691 70.566 68.868 0.011 0.000 0.960 36 T HN 0.725 nan 8.240 nan 0.000 0.441 37 A N 4.536 127.376 122.820 0.034 0.000 2.322 37 A HA 0.635 4.954 4.320 -0.002 0.000 0.327 37 A C 0.096 177.696 177.584 0.026 0.000 1.394 37 A CA -0.836 51.219 52.037 0.029 0.000 0.921 37 A CB -0.161 18.858 19.000 0.031 0.000 1.153 37 A HN 0.929 nan 8.150 nan 0.000 0.523 38 L N 2.709 123.945 121.223 0.020 0.000 2.410 38 L HA 0.222 4.561 4.340 -0.002 0.000 0.273 38 L C 1.739 178.625 176.870 0.027 0.000 1.144 38 L CA 0.194 55.046 54.840 0.019 0.000 0.863 38 L CB 0.987 43.053 42.059 0.012 0.000 1.140 38 L HN 0.912 nan 8.230 nan 0.000 0.463 39 T N -0.734 113.839 114.554 0.032 0.000 3.000 39 T HA 0.263 4.612 4.350 -0.002 0.000 0.248 39 T C 0.352 175.081 174.700 0.047 0.000 1.034 39 T CA 0.132 62.256 62.100 0.041 0.000 1.060 39 T CB 0.344 69.240 68.868 0.047 0.000 0.983 39 T HN 0.328 nan 8.240 nan 0.000 0.482 40 V N -0.697 119.245 119.914 0.046 0.000 3.120 40 V HA 0.614 4.733 4.120 -0.002 0.000 0.303 40 V C -1.316 174.814 176.094 0.059 0.000 1.238 40 V CA -1.581 60.755 62.300 0.059 0.000 1.008 40 V CB 2.043 33.898 31.823 0.054 0.000 1.064 40 V HN 0.254 nan 8.190 nan 0.000 0.434 41 I N 2.038 122.667 120.570 0.099 0.000 2.339 41 I HA 0.591 4.760 4.170 -0.002 0.000 0.290 41 I C -0.711 175.508 176.117 0.169 0.000 0.994 41 I CA -0.831 60.526 61.300 0.094 0.000 1.191 41 I CB 1.901 39.926 38.000 0.043 0.000 1.343 41 I HN 0.416 nan 8.210 nan 0.000 0.458 42 V N 5.939 125.891 119.914 0.063 0.000 2.459 42 V HA 0.753 4.873 4.120 -0.002 0.000 0.295 42 V C 0.221 176.281 176.094 -0.056 0.000 1.029 42 V CA -0.394 61.905 62.300 -0.003 0.000 0.874 42 V CB 1.505 33.257 31.823 -0.118 0.000 0.985 42 V HN 0.842 nan 8.190 nan 0.000 0.438 43 A N 5.383 128.179 122.820 -0.040 0.000 2.387 43 A HA 1.040 5.359 4.320 -0.002 0.000 0.303 43 A C -0.936 176.437 177.584 -0.352 0.000 1.145 43 A CA -0.813 51.136 52.037 -0.146 0.000 0.801 43 A CB 1.648 20.650 19.000 0.002 0.000 1.342 43 A HN 0.713 nan 8.150 nan 0.000 0.440 44 M N 1.379 120.632 119.600 -0.580 0.000 2.253 44 M HA 0.304 4.783 4.480 -0.002 0.000 0.314 44 M C -0.845 175.010 176.300 -0.741 0.000 1.019 44 M CA -0.353 54.407 55.300 -0.899 0.000 0.932 44 M CB 1.720 33.131 32.600 -1.982 0.000 1.606 44 M HN 0.619 nan 8.290 nan 0.000 0.430 45 D N 5.361 125.517 120.400 -0.406 0.000 2.342 45 D HA 0.165 4.804 4.640 -0.002 0.000 0.260 45 D C -1.508 174.743 176.300 -0.082 0.000 1.278 45 D CA -1.670 52.215 54.000 -0.192 0.000 0.910 45 D CB 1.229 41.971 40.800 -0.097 0.000 1.079 45 D HN 0.308 nan 8.370 nan 0.000 0.496 46 P HA -0.116 nan 4.420 nan 0.000 0.218 46 P C 0.010 177.428 177.300 0.196 0.000 1.149 46 P CA 0.816 64.065 63.100 0.249 0.000 0.817 46 P CB 0.058 31.897 31.700 0.232 0.000 0.785 47 N N -0.079 118.685 118.700 0.106 0.000 3.114 47 N HA 0.129 4.868 4.740 -0.002 0.000 0.289 47 N C -0.119 175.427 175.510 0.060 0.000 1.519 47 N CA -0.358 52.748 53.050 0.093 0.000 1.026 47 N CB -0.055 38.475 38.487 0.073 0.000 1.306 47 N HN -0.040 nan 8.380 nan 0.000 0.495 48 N N 0.834 119.568 118.700 0.056 0.000 3.262 48 N HA -0.086 4.654 4.740 -0.002 0.000 0.168 48 N C -0.974 174.534 175.510 -0.002 0.000 1.135 48 N CA 0.070 53.134 53.050 0.023 0.000 2.492 48 N CB -0.049 38.436 38.487 -0.004 0.000 1.319 48 N HN 0.244 nan 8.380 nan 0.000 0.744 49 S N 0.118 115.827 115.700 0.015 0.000 3.682 49 S HA -0.189 4.280 4.470 -0.002 0.000 0.354 49 S C 0.272 174.675 174.600 -0.328 0.000 1.034 49 S CA 0.915 59.063 58.200 -0.087 0.000 1.084 49 S CB -2.122 61.114 63.200 0.061 0.000 0.903 49 S HN 0.702 nan 8.310 nan 0.000 0.470 50 W N -0.483 120.410 121.300 -0.678 0.000 4.435 50 W HA -0.280 4.380 4.660 -0.001 0.000 0.351 50 W C 0.063 176.467 176.519 -0.192 0.000 1.319 50 W CA 0.643 57.662 57.345 -0.542 0.000 0.791 50 W CB -1.399 27.529 29.460 -0.886 0.000 2.419 50 W HN 0.683 nan 8.180 nan 0.000 1.406 51 N N 1.729 120.363 118.700 -0.109 0.000 2.468 51 N HA 0.011 4.751 4.740 -0.002 0.000 0.265 51 N C 0.122 175.604 175.510 -0.048 0.000 1.199 51 N CA 0.632 53.644 53.050 -0.064 0.000 0.928 51 N CB 0.337 38.788 38.487 -0.060 0.000 1.059 51 N HN 0.024 nan 8.380 nan 0.000 0.467 52 H N 2.251 121.211 119.070 -0.184 0.000 3.107 52 H HA 0.054 4.608 4.556 -0.002 0.000 0.301 52 H C -0.219 175.002 175.328 -0.178 0.000 0.981 52 H CA 0.515 56.454 56.048 -0.182 0.000 1.443 52 H CB 0.117 29.808 29.762 -0.117 0.000 1.479 52 H HN 0.485 nan 8.280 nan 0.000 0.564 53 Q N 2.322 122.048 119.800 -0.124 0.000 2.347 53 Q HA 0.416 4.755 4.340 -0.002 0.000 0.262 53 Q C -0.536 175.262 176.000 -0.336 0.000 0.980 53 Q CA -0.958 54.705 55.803 -0.233 0.000 0.867 53 Q CB 2.227 30.893 28.738 -0.120 0.000 1.242 53 Q HN 0.516 nan 8.270 nan 0.000 0.453 54 V N 0.624 120.256 119.914 -0.470 0.000 2.459 54 V HA 0.663 4.782 4.120 -0.002 0.000 0.295 54 V C -1.285 174.485 176.094 -0.539 0.000 1.029 54 V CA -0.550 61.550 62.300 -0.333 0.000 0.874 54 V CB 0.604 32.348 31.823 -0.131 0.000 0.985 54 V HN 0.612 nan 8.190 nan 0.000 0.438 55 F N 7.058 126.986 119.950 -0.037 0.000 2.430 55 F HA 0.616 5.141 4.527 -0.003 0.000 0.362 55 F C -2.186 173.604 175.800 -0.017 0.000 1.103 55 F CA -2.212 55.771 58.000 -0.029 0.000 1.045 55 F CB 1.912 40.890 39.000 -0.036 0.000 1.276 55 F HN 0.429 nan 8.300 nan 0.000 0.444 56 P HA 0.321 nan 4.420 nan 0.000 0.277 56 P C -0.364 176.985 177.300 0.081 0.000 1.240 56 P CA -0.211 62.935 63.100 0.076 0.000 0.798 56 P CB 1.797 33.523 31.700 0.044 0.000 0.979 57 I N 1.704 122.312 120.570 0.064 0.000 2.385 57 I HA 0.157 4.326 4.170 -0.002 0.000 0.294 57 I C 0.730 176.873 176.117 0.043 0.000 0.988 57 I CA -0.628 60.703 61.300 0.050 0.000 1.265 57 I CB 0.530 38.555 38.000 0.041 0.000 1.388 57 I HN 0.174 nan 8.210 nan 0.000 0.480 58 D N 4.903 125.324 120.400 0.036 0.000 2.586 58 D HA -0.066 4.573 4.640 -0.002 0.000 0.234 58 D C 1.328 177.646 176.300 0.030 0.000 1.132 58 D CA 0.477 54.495 54.000 0.031 0.000 0.860 58 D CB 0.922 41.736 40.800 0.025 0.000 1.159 58 D HN 0.631 nan 8.370 nan 0.000 0.490 59 T N 1.986 116.560 114.554 0.032 0.000 2.680 59 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 59 T C 1.205 175.920 174.700 0.025 0.000 1.033 59 T CA 1.225 63.343 62.100 0.031 0.000 1.152 59 T CB -0.023 68.864 68.868 0.031 0.000 0.859 59 T HN 0.398 nan 8.240 nan 0.000 0.452 60 D N 0.791 121.204 120.400 0.022 0.000 2.149 60 D HA -0.063 4.576 4.640 -0.002 0.000 0.198 60 D C 2.398 178.709 176.300 0.017 0.000 0.990 60 D CA 1.336 55.347 54.000 0.018 0.000 0.839 60 D CB -0.598 40.212 40.800 0.016 0.000 0.948 60 D HN 0.405 nan 8.370 nan 0.000 0.460 61 T N 0.936 115.501 114.554 0.019 0.000 2.777 61 T HA -0.048 4.301 4.350 -0.002 0.000 0.266 61 T C 2.242 176.954 174.700 0.019 0.000 1.040 61 T CA 0.543 62.653 62.100 0.017 0.000 1.141 61 T CB -0.129 68.749 68.868 0.017 0.000 0.868 61 T HN 0.183 nan 8.240 nan 0.000 0.444 62 I N 0.861 121.444 120.570 0.023 0.000 2.179 62 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 62 I C 2.845 178.975 176.117 0.022 0.000 1.088 62 I CA 1.350 62.665 61.300 0.024 0.000 1.357 62 I CB -0.457 37.560 38.000 0.029 0.000 1.051 62 I HN 0.122 nan 8.210 nan 0.000 0.409 63 R N 1.224 121.736 120.500 0.020 0.000 2.091 63 R HA -0.208 4.131 4.340 -0.002 0.000 0.238 63 R C 2.409 178.719 176.300 0.016 0.000 1.136 63 R CA 1.780 57.891 56.100 0.018 0.000 0.959 63 R CB -0.268 30.042 30.300 0.016 0.000 0.856 63 R HN 0.394 nan 8.270 nan 0.000 0.437 64 A N 0.619 123.448 122.820 0.016 0.000 1.877 64 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 64 A C 2.065 179.659 177.584 0.016 0.000 1.186 64 A CA 1.535 53.581 52.037 0.015 0.000 0.620 64 A CB -0.506 18.502 19.000 0.013 0.000 0.822 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 Q N -0.346 119.465 119.800 0.018 0.000 2.061 65 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 65 Q C 2.094 178.108 176.000 0.023 0.000 0.984 65 Q CA 1.577 57.392 55.803 0.021 0.000 0.846 65 Q CB -0.400 28.351 28.738 0.021 0.000 0.902 65 Q HN 0.668 nan 8.270 nan 0.000 0.421 66 L N 0.278 121.514 121.223 0.022 0.000 2.042 66 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 66 L C 2.557 179.438 176.870 0.019 0.000 1.076 66 L CA 0.998 55.851 54.840 0.021 0.000 0.749 66 L CB -0.734 41.337 42.059 0.020 0.000 0.893 66 L HN 0.254 nan 8.230 nan 0.000 0.432 67 A N -0.158 122.671 122.820 0.016 0.000 1.859 67 A HA -0.338 3.981 4.320 -0.002 0.000 0.217 67 A C 2.468 180.061 177.584 0.015 0.000 1.198 67 A CA 2.932 54.978 52.037 0.014 0.000 0.629 67 A CB -1.283 17.725 19.000 0.012 0.000 0.830 67 A HN 0.475 nan 8.150 nan 0.000 0.446 68 T N -1.167 113.397 114.554 0.018 0.000 2.788 68 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 68 T C 1.790 176.505 174.700 0.026 0.000 1.044 68 T CA 1.683 63.795 62.100 0.020 0.000 1.139 68 T CB -0.528 68.353 68.868 0.023 0.000 0.867 68 T HN 0.352 nan 8.240 nan 0.000 0.454 69 I N 1.777 122.365 120.570 0.030 0.000 2.233 69 I HA -0.078 4.092 4.170 -0.002 0.000 0.243 69 I C 3.065 179.198 176.117 0.026 0.000 1.093 69 I CA 1.760 63.082 61.300 0.037 0.000 1.380 69 I CB -0.477 37.547 38.000 0.041 0.000 1.067 69 I HN 0.492 nan 8.210 nan 0.000 0.413 70 T N -2.879 111.687 114.554 0.019 0.000 2.939 70 T HA -0.031 4.318 4.350 -0.002 0.000 0.254 70 T C 1.539 176.244 174.700 0.008 0.000 1.041 70 T CA 0.843 62.950 62.100 0.012 0.000 1.142 70 T CB -0.243 68.631 68.868 0.011 0.000 0.874 70 T HN 0.100 nan 8.240 nan 0.000 0.452 71 D N 1.461 121.866 120.400 0.008 0.000 2.162 71 D HA 0.152 4.791 4.640 -0.002 0.000 0.203 71 D C 2.307 178.608 176.300 0.003 0.000 0.967 71 D CA 1.259 55.262 54.000 0.005 0.000 0.840 71 D CB -0.618 40.185 40.800 0.005 0.000 0.972 71 D HN 0.572 nan 8.370 nan 0.000 0.482 72 G N -0.505 108.299 108.800 0.006 0.000 2.595 72 G HA2 0.237 4.196 3.960 -0.002 0.000 0.213 72 G HA3 0.237 4.196 3.960 -0.002 0.000 0.213 72 G C 0.772 175.672 174.900 -0.000 0.000 1.141 72 G CA 0.088 45.190 45.100 0.004 0.000 0.806 72 G HN 0.162 nan 8.290 nan 0.000 0.530 73 I N -1.029 119.544 120.570 0.004 0.000 3.145 73 I HA 0.642 4.811 4.170 -0.002 0.000 0.313 73 I C 0.408 176.524 176.117 -0.001 0.000 1.122 73 I CA -1.188 60.110 61.300 -0.002 0.000 0.987 73 I CB 2.362 40.372 38.000 0.016 0.000 1.236 73 I HN 0.029 nan 8.210 nan 0.000 0.453 74 G N 0.755 109.550 108.800 -0.008 0.000 2.597 74 G HA2 0.741 4.700 3.960 -0.002 0.000 0.317 74 G HA3 0.741 4.700 3.960 -0.002 0.000 0.317 74 G C -1.089 173.810 174.900 -0.000 0.000 1.230 74 G CA -0.618 44.480 45.100 -0.005 0.000 0.996 74 G HN 0.589 nan 8.290 nan 0.000 0.490 75 V N -2.315 117.596 119.914 -0.004 0.000 2.823 75 V HA 0.539 4.658 4.120 -0.002 0.000 0.312 75 V C -0.198 175.883 176.094 -0.022 0.000 1.072 75 V CA -0.831 61.461 62.300 -0.013 0.000 0.937 75 V CB 2.260 34.072 31.823 -0.018 0.000 1.013 75 V HN 0.572 nan 8.190 nan 0.000 0.430 76 D N 1.859 122.241 120.400 -0.030 0.000 2.271 76 D HA 0.420 5.059 4.640 -0.002 0.000 0.206 76 D C 0.700 176.959 176.300 -0.068 0.000 0.967 76 D CA 1.715 55.694 54.000 -0.034 0.000 0.867 76 D CB 1.222 42.017 40.800 -0.008 0.000 0.960 76 D HN 0.964 nan 8.370 nan 0.000 0.509 77 A N -0.148 122.618 122.820 -0.091 0.000 2.529 77 A HA 0.735 5.054 4.320 -0.002 0.000 0.296 77 A C -1.476 176.058 177.584 -0.083 0.000 1.205 77 A CA -0.531 51.450 52.037 -0.093 0.000 0.671 77 A CB 2.529 21.453 19.000 -0.126 0.000 1.301 77 A HN -0.011 nan 8.150 nan 0.000 0.450 78 M N 0.602 120.174 119.600 -0.047 0.000 2.484 78 M HA 0.423 4.902 4.480 -0.002 0.000 0.292 78 M C -2.303 174.017 176.300 0.034 0.000 1.123 78 M CA -0.236 55.064 55.300 0.001 0.000 0.910 78 M CB 1.803 34.404 32.600 0.001 0.000 1.782 78 M HN 1.051 nan 8.290 nan 0.000 0.512 79 K N 1.332 121.780 120.400 0.080 0.000 2.443 79 K HA 0.876 5.196 4.320 -0.002 0.000 0.251 79 K C -1.023 175.612 176.600 0.060 0.000 0.972 79 K CA -0.588 55.741 56.287 0.071 0.000 0.833 79 K CB 2.158 34.715 32.500 0.095 0.000 1.317 79 K HN 0.699 nan 8.250 nan 0.000 0.441 80 T N -0.980 113.600 114.554 0.044 0.000 2.823 80 T HA 0.618 4.967 4.350 -0.002 0.000 0.279 80 T C 0.360 175.085 174.700 0.042 0.000 0.998 80 T CA -0.526 61.598 62.100 0.040 0.000 0.994 80 T CB 1.575 70.460 68.868 0.030 0.000 0.960 80 T HN 0.733 nan 8.240 nan 0.000 0.448 81 G N 1.881 110.706 108.800 0.041 0.000 3.271 81 G HA2 0.463 4.422 3.960 -0.002 0.000 0.174 81 G HA3 0.463 4.422 3.960 -0.002 0.000 0.174 81 G C -0.125 174.811 174.900 0.061 0.000 1.385 81 G CA -1.088 44.038 45.100 0.043 0.000 0.979 81 G HN 0.884 nan 8.290 nan 0.000 0.610 82 M N 1.488 121.125 119.600 0.061 0.000 2.427 82 M HA 0.300 4.779 4.480 -0.002 0.000 0.345 82 M C -1.163 175.188 176.300 0.085 0.000 1.653 82 M CA 0.341 55.689 55.300 0.080 0.000 1.138 82 M CB -0.336 32.303 32.600 0.064 0.000 1.995 82 M HN 0.114 nan 8.290 nan 0.000 0.459 83 L N 9.365 130.662 121.223 0.124 0.000 2.356 83 L HA 0.366 4.705 4.340 -0.002 0.000 0.264 83 L C -1.656 175.328 176.870 0.189 0.000 1.029 83 L CA -1.579 53.337 54.840 0.127 0.000 0.897 83 L CB 0.866 42.984 42.059 0.098 0.000 1.256 83 L HN 0.556 nan 8.230 nan 0.000 0.444 84 P HA -0.015 nan 4.420 nan 0.000 0.237 84 P C 0.414 177.799 177.300 0.142 0.000 1.178 84 P CA 0.677 63.822 63.100 0.075 0.000 0.766 84 P CB 0.494 32.229 31.700 0.059 0.000 0.876 85 T N -0.959 113.724 114.554 0.214 0.000 2.933 85 T HA 0.190 4.539 4.350 -0.002 0.000 0.305 85 T C 0.760 175.585 174.700 0.208 0.000 1.092 85 T CA -0.466 61.795 62.100 0.268 0.000 1.008 85 T CB 2.420 71.396 68.868 0.180 0.000 1.102 85 T HN -0.369 nan 8.240 nan 0.000 0.469 86 V N 2.677 122.717 119.914 0.211 0.000 2.332 86 V HA -0.147 3.972 4.120 -0.002 0.000 0.248 86 V C 1.889 178.024 176.094 0.068 0.000 1.055 86 V CA 2.343 64.695 62.300 0.086 0.000 1.038 86 V CB -0.287 31.597 31.823 0.102 0.000 0.651 86 V HN 0.896 nan 8.190 nan 0.000 0.450 87 D N -0.052 120.403 120.400 0.091 0.000 2.133 87 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 87 D C 1.988 178.318 176.300 0.050 0.000 0.997 87 D CA 2.116 56.153 54.000 0.062 0.000 0.840 87 D CB -0.220 40.618 40.800 0.063 0.000 0.947 87 D HN 0.536 nan 8.370 nan 0.000 0.452 88 I N 0.605 121.214 120.570 0.065 0.000 2.353 88 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 88 I C 2.407 178.545 176.117 0.036 0.000 1.119 88 I CA 0.450 61.782 61.300 0.055 0.000 1.417 88 I CB -0.068 37.974 38.000 0.071 0.000 1.078 88 I HN -0.061 nan 8.210 nan 0.000 0.421 89 I N 0.698 121.283 120.570 0.024 0.000 2.208 89 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 89 I C 2.387 178.495 176.117 -0.015 0.000 1.097 89 I CA 1.602 62.890 61.300 -0.019 0.000 1.363 89 I CB -0.431 37.517 38.000 -0.088 0.000 1.051 89 I HN 0.268 nan 8.210 nan 0.000 0.413 90 E N 0.481 120.678 120.200 -0.005 0.000 2.106 90 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 90 E C 2.110 178.712 176.600 0.004 0.000 0.984 90 E CA 0.935 57.334 56.400 -0.003 0.000 0.806 90 E CB -0.078 29.625 29.700 0.005 0.000 0.750 90 E HN 0.298 nan 8.360 nan 0.000 0.458 91 L N 1.006 122.236 121.223 0.012 0.000 2.017 91 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 91 L C 2.213 179.090 176.870 0.011 0.000 1.073 91 L CA 2.030 56.878 54.840 0.014 0.000 0.745 91 L CB -0.620 41.452 42.059 0.021 0.000 0.894 91 L HN 0.016 nan 8.230 nan 0.000 0.432 92 A N -0.403 122.423 122.820 0.011 0.000 1.908 92 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 92 A C 2.444 180.030 177.584 0.002 0.000 1.181 92 A CA 2.009 54.051 52.037 0.009 0.000 0.627 92 A CB -1.239 17.767 19.000 0.011 0.000 0.818 92 A HN 0.597 nan 8.150 nan 0.000 0.445 93 A N -0.482 122.335 122.820 -0.005 0.000 1.898 93 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 93 A C 2.176 179.756 177.584 -0.006 0.000 1.181 93 A CA 1.869 53.900 52.037 -0.010 0.000 0.620 93 A CB -0.431 18.558 19.000 -0.018 0.000 0.819 93 A HN 0.403 nan 8.150 nan 0.000 0.442 94 K N -0.300 120.099 120.400 -0.003 0.000 2.103 94 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 94 K C 1.922 178.522 176.600 0.001 0.000 1.048 94 K CA 2.043 58.329 56.287 -0.001 0.000 0.930 94 K CB -0.582 31.919 32.500 0.002 0.000 0.716 94 K HN 0.474 nan 8.250 nan 0.000 0.444 95 T N 1.759 116.315 114.554 0.004 0.000 2.777 95 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 95 T C 2.043 176.745 174.700 0.003 0.000 1.040 95 T CA 1.386 63.489 62.100 0.005 0.000 1.141 95 T CB -0.120 68.753 68.868 0.009 0.000 0.868 95 T HN 0.187 nan 8.240 nan 0.000 0.444 96 I N 0.615 121.186 120.570 0.001 0.000 2.179 96 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 96 I C 2.576 178.691 176.117 -0.003 0.000 1.088 96 I CA 1.400 62.699 61.300 -0.001 0.000 1.357 96 I CB -0.247 37.752 38.000 -0.002 0.000 1.051 96 I HN 0.191 nan 8.210 nan 0.000 0.409 97 K N 0.673 121.070 120.400 -0.004 0.000 1.973 97 K HA -0.184 4.135 4.320 -0.002 0.000 0.212 97 K C 2.080 178.678 176.600 -0.004 0.000 1.047 97 K CA 1.623 57.906 56.287 -0.006 0.000 0.937 97 K CB -0.222 32.274 32.500 -0.007 0.000 0.721 97 K HN 0.262 nan 8.250 nan 0.000 0.440 98 E N 0.545 120.743 120.200 -0.002 0.000 2.118 98 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 98 E C 1.540 178.140 176.600 -0.001 0.000 0.992 98 E CA 1.032 57.431 56.400 -0.002 0.000 0.804 98 E CB 0.181 29.881 29.700 -0.000 0.000 0.741 98 E HN 0.079 nan 8.360 nan 0.000 0.458 99 K N 0.230 120.630 120.400 -0.001 0.000 2.404 99 K HA 0.060 4.379 4.320 -0.002 0.000 0.194 99 K C -0.024 176.574 176.600 -0.003 0.000 1.023 99 K CA 0.135 56.421 56.287 -0.001 0.000 1.094 99 K CB 0.461 32.961 32.500 0.001 0.000 0.841 99 K HN 0.148 nan 8.250 nan 0.000 0.523 100 Q N 0.924 120.722 119.800 -0.004 0.000 2.451 100 Q HA -0.184 4.155 4.340 -0.002 0.000 0.305 100 Q C -0.692 175.305 176.000 -0.006 0.000 1.345 100 Q CA 0.299 56.099 55.803 -0.005 0.000 0.854 100 Q CB -1.843 26.891 28.738 -0.005 0.000 1.162 100 Q HN 0.329 nan 8.270 nan 0.000 0.440 101 L N 0.678 121.898 121.223 -0.005 0.000 2.456 101 L HA 0.123 4.462 4.340 -0.002 0.000 0.272 101 L C 0.917 177.781 176.870 -0.010 0.000 1.189 101 L CA 0.399 55.235 54.840 -0.007 0.000 0.846 101 L CB 0.202 42.258 42.059 -0.005 0.000 1.111 101 L HN -0.052 nan 8.230 nan 0.000 0.475 102 K N 1.850 122.241 120.400 -0.015 0.000 2.106 102 K HA 0.254 4.573 4.320 -0.002 0.000 0.246 102 K C -0.096 176.488 176.600 -0.027 0.000 0.987 102 K CA -0.880 55.396 56.287 -0.019 0.000 0.904 102 K CB 0.809 33.296 32.500 -0.023 0.000 1.071 102 K HN 0.515 nan 8.250 nan 0.000 0.453 103 N N -0.573 118.110 118.700 -0.029 0.000 2.642 103 N HA -0.172 4.567 4.740 -0.002 0.000 0.269 103 N C -0.993 174.497 175.510 -0.033 0.000 1.073 103 N CA 0.028 53.052 53.050 -0.042 0.000 0.748 103 N CB -0.952 37.492 38.487 -0.071 0.000 0.894 103 N HN 0.153 nan 8.380 nan 0.000 0.548 104 V N 1.444 121.350 119.914 -0.014 0.000 2.353 104 V HA 0.215 4.334 4.120 -0.002 0.000 0.264 104 V C 0.585 176.680 176.094 0.001 0.000 1.049 104 V CA -0.500 61.798 62.300 -0.004 0.000 0.896 104 V CB 1.339 33.164 31.823 0.002 0.000 1.025 104 V HN 0.134 nan 8.190 nan 0.000 0.475 105 V N 7.359 127.273 119.914 0.000 0.000 2.318 105 V HA 0.406 4.525 4.120 -0.002 0.000 0.271 105 V C 0.039 176.146 176.094 0.022 0.000 1.030 105 V CA -0.266 62.036 62.300 0.004 0.000 0.844 105 V CB 1.262 33.074 31.823 -0.017 0.000 1.015 105 V HN 0.676 nan 8.190 nan 0.000 0.460 106 I N 4.244 124.832 120.570 0.030 0.000 2.297 106 I HA 0.284 4.453 4.170 -0.002 0.000 0.291 106 I C 0.008 176.154 176.117 0.049 0.000 1.033 106 I CA -0.028 61.291 61.300 0.032 0.000 1.253 106 I CB 1.103 39.115 38.000 0.020 0.000 1.396 106 I HN 0.483 nan 8.210 nan 0.000 0.476 107 D N 9.636 130.068 120.400 0.054 0.000 2.428 107 D HA 0.214 4.853 4.640 -0.002 0.000 0.221 107 D C -2.092 174.249 176.300 0.068 0.000 1.123 107 D CA -2.100 51.944 54.000 0.074 0.000 0.869 107 D CB 1.266 42.113 40.800 0.078 0.000 1.032 107 D HN 0.184 nan 8.370 nan 0.000 0.506 108 P HA 0.039 nan 4.420 nan 0.000 0.220 108 P C -0.106 177.253 177.300 0.098 0.000 1.806 108 P CA -0.385 62.749 63.100 0.056 0.000 0.976 108 P CB -0.101 31.619 31.700 0.032 0.000 1.952 109 V N 2.452 122.434 119.914 0.114 0.000 2.539 109 V HA -0.094 4.025 4.120 -0.002 0.000 0.300 109 V C 1.155 177.376 176.094 0.213 0.000 1.019 109 V CA 0.888 63.274 62.300 0.144 0.000 1.160 109 V CB -0.622 31.271 31.823 0.117 0.000 0.901 109 V HN 0.327 nan 8.190 nan 0.000 0.481 110 M N 4.846 124.587 119.600 0.234 0.000 2.314 110 M HA 0.333 4.812 4.480 -0.002 0.000 0.342 110 M C 0.595 176.972 176.300 0.129 0.000 1.171 110 M CA 0.255 55.725 55.300 0.283 0.000 1.098 110 M CB 1.723 34.537 32.600 0.357 0.000 1.559 110 M HN 0.470 nan 8.290 nan 0.000 0.459 111 V N 0.180 120.054 119.914 -0.066 0.000 2.620 111 V HA -0.055 4.064 4.120 -0.002 0.000 0.194 111 V C 0.394 176.495 176.094 0.011 0.000 1.155 111 V CA 0.221 62.453 62.300 -0.114 0.000 1.265 111 V CB -0.095 31.550 31.823 -0.297 0.000 0.841 111 V HN 0.869 nan 8.190 nan 0.000 0.488 112 C N 3.073 122.402 119.300 0.048 0.000 3.155 112 C HA 0.152 4.611 4.460 -0.002 0.000 0.476 112 C C 0.983 176.027 174.990 0.089 0.000 1.027 112 C CA -0.795 58.263 59.018 0.067 0.000 1.093 112 C CB -2.712 25.084 27.740 0.093 0.000 1.497 112 C HN 0.418 nan 8.230 nan 0.000 0.586 113 K N 0.810 121.236 120.400 0.042 0.000 2.440 113 K HA 0.325 4.644 4.320 -0.002 0.000 0.270 113 K C 1.095 177.684 176.600 -0.018 0.000 0.980 113 K CA 0.483 56.759 56.287 -0.019 0.000 0.953 113 K CB 0.672 32.993 32.500 -0.298 0.000 0.925 113 K HN 0.693 nan 8.250 nan 0.000 0.497 114 G N 0.024 108.828 108.800 0.008 0.000 2.607 114 G HA2 0.285 4.244 3.960 -0.002 0.000 0.162 114 G HA3 0.285 4.244 3.960 -0.002 0.000 0.162 114 G C 0.340 175.244 174.900 0.007 0.000 1.583 114 G CA 0.534 45.642 45.100 0.015 0.000 0.779 114 G HN 0.582 nan 8.290 nan 0.000 0.747 115 A N 0.719 123.581 122.820 0.070 0.000 2.417 115 A HA 0.377 4.696 4.320 -0.002 0.000 0.224 115 A C 1.075 178.757 177.584 0.163 0.000 2.273 115 A CA 1.070 53.151 52.037 0.073 0.000 1.018 115 A CB -0.266 18.775 19.000 0.068 0.000 1.400 115 A HN 0.486 nan 8.150 nan 0.000 0.580 116 N N -0.306 118.534 118.700 0.233 0.000 2.377 116 N HA 0.290 5.029 4.740 -0.002 0.000 0.259 116 N C -0.667 175.000 175.510 0.261 0.000 1.332 116 N CA -0.053 53.217 53.050 0.367 0.000 0.877 116 N CB 1.157 39.757 38.487 0.189 0.000 1.299 116 N HN 0.485 nan 8.380 nan 0.000 0.501 117 E N 0.617 120.995 120.200 0.298 0.000 2.369 117 E HA 0.431 4.780 4.350 -0.002 0.000 0.270 117 E C -1.436 175.334 176.600 0.284 0.000 0.909 117 E CA -0.720 55.783 56.400 0.172 0.000 0.775 117 E CB 2.807 32.569 29.700 0.102 0.000 1.270 117 E HN -0.115 nan 8.360 nan 0.000 0.445 118 V N 3.909 123.938 119.914 0.191 0.000 2.439 118 V HA 0.118 4.237 4.120 -0.002 0.000 0.282 118 V C 0.293 176.485 176.094 0.162 0.000 1.039 118 V CA -0.410 62.021 62.300 0.217 0.000 0.913 118 V CB 1.397 33.335 31.823 0.192 0.000 0.983 118 V HN 0.676 nan 8.190 nan 0.000 0.460 119 L N 4.867 126.185 121.223 0.158 0.000 2.591 119 L HA 0.163 4.502 4.340 -0.002 0.000 0.228 119 L C 0.380 177.353 176.870 0.172 0.000 1.133 119 L CA 0.750 55.665 54.840 0.124 0.000 0.880 119 L CB -0.927 41.179 42.059 0.079 0.000 1.033 119 L HN 0.674 nan 8.230 nan 0.000 0.450 120 Y N 0.820 121.151 120.300 0.050 0.000 2.747 120 Y HA 0.402 4.951 4.550 -0.002 0.000 0.362 120 Y C -1.813 174.143 175.900 0.094 0.000 1.026 120 Y CA -3.655 54.478 58.100 0.054 0.000 1.135 120 Y CB 0.566 39.038 38.460 0.020 0.000 1.175 120 Y HN 0.044 nan 8.280 nan 0.000 0.643 121 P HA -0.226 nan 4.420 nan 0.000 0.216 121 P C 1.333 178.688 177.300 0.092 0.000 1.157 121 P CA 2.126 65.313 63.100 0.144 0.000 0.880 121 P CB 0.340 32.109 31.700 0.115 0.000 0.791 122 E N -1.279 119.009 120.200 0.146 0.000 2.274 122 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 122 E C 1.966 178.497 176.600 -0.115 0.000 0.996 122 E CA 0.914 57.345 56.400 0.052 0.000 0.840 122 E CB -1.357 28.419 29.700 0.125 0.000 0.772 122 E HN 0.490 nan 8.360 nan 0.000 0.491 123 H N 1.840 120.608 119.070 -0.503 0.000 2.270 123 H HA 0.026 4.583 4.556 0.000 0.000 0.299 123 H C 1.950 177.099 175.328 -0.299 0.000 1.077 123 H CA 2.011 57.655 56.048 -0.673 0.000 1.294 123 H CB 0.004 28.996 29.762 -1.284 0.000 1.371 123 H HN 0.189 nan 8.280 nan 0.000 0.491 124 A N 1.159 123.876 122.820 -0.172 0.000 1.908 124 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 124 A C 2.504 179.995 177.584 -0.155 0.000 1.181 124 A CA 1.871 53.828 52.037 -0.132 0.000 0.627 124 A CB -0.848 18.143 19.000 -0.014 0.000 0.818 124 A HN 0.662 nan 8.150 nan 0.000 0.445 125 Q N -0.688 119.043 119.800 -0.115 0.000 2.079 125 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 125 Q C 2.246 178.180 176.000 -0.110 0.000 0.974 125 Q CA 1.474 57.225 55.803 -0.087 0.000 0.840 125 Q CB -0.311 28.400 28.738 -0.045 0.000 0.898 125 Q HN 0.615 nan 8.270 nan 0.000 0.430 126 A N 0.564 123.295 122.820 -0.150 0.000 1.972 126 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 126 A C 1.930 179.415 177.584 -0.164 0.000 1.169 126 A CA 0.955 52.905 52.037 -0.144 0.000 0.635 126 A CB -0.477 18.429 19.000 -0.158 0.000 0.810 126 A HN 0.394 nan 8.150 nan 0.000 0.446 127 L N -0.485 120.597 121.223 -0.235 0.000 2.027 127 L HA -0.061 4.278 4.340 -0.002 0.000 0.206 127 L C 2.499 179.299 176.870 -0.118 0.000 1.074 127 L CA 1.953 56.673 54.840 -0.199 0.000 0.745 127 L CB -0.821 41.085 42.059 -0.255 0.000 0.898 127 L HN 0.441 nan 8.230 nan 0.000 0.433 128 R N -0.574 119.862 120.500 -0.107 0.000 2.070 128 R HA -0.156 4.183 4.340 -0.002 0.000 0.233 128 R C 2.043 178.306 176.300 -0.062 0.000 1.137 128 R CA 1.801 57.857 56.100 -0.073 0.000 0.945 128 R CB -0.027 30.232 30.300 -0.067 0.000 0.845 128 R HN 0.418 nan 8.270 nan 0.000 0.430 129 E N -1.026 119.136 120.200 -0.063 0.000 2.318 129 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 129 E C 1.677 178.249 176.600 -0.047 0.000 0.998 129 E CA 0.574 56.945 56.400 -0.049 0.000 0.859 129 E CB 0.514 30.189 29.700 -0.042 0.000 0.812 129 E HN 0.397 nan 8.360 nan 0.000 0.492 130 Q N -0.854 118.913 119.800 -0.055 0.000 2.404 130 Q HA 0.108 4.447 4.340 -0.002 0.000 0.262 130 Q C 1.484 177.457 176.000 -0.045 0.000 0.846 130 Q CA 0.086 55.861 55.803 -0.047 0.000 0.978 130 Q CB 0.592 29.302 28.738 -0.047 0.000 1.156 130 Q HN 0.109 nan 8.270 nan 0.000 0.548 131 L N 0.190 121.381 121.223 -0.054 0.000 2.362 131 L HA 0.290 4.629 4.340 -0.002 0.000 0.204 131 L C 2.077 178.926 176.870 -0.035 0.000 1.060 131 L CA 1.143 55.957 54.840 -0.044 0.000 0.827 131 L CB -0.291 41.736 42.059 -0.053 0.000 1.027 131 L HN 0.088 nan 8.230 nan 0.000 0.474 132 A N 0.804 123.600 122.820 -0.041 0.000 1.892 132 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 132 A C -0.298 177.263 177.584 -0.037 0.000 1.188 132 A CA 2.204 54.221 52.037 -0.032 0.000 0.631 132 A CB -2.080 16.898 19.000 -0.036 0.000 0.822 132 A HN 0.391 nan 8.150 nan 0.000 0.447 133 P HA -0.075 nan 4.420 nan 0.000 0.225 133 P C 0.983 178.257 177.300 -0.043 0.000 1.148 133 P CA 0.776 63.845 63.100 -0.053 0.000 0.779 133 P CB -0.113 31.558 31.700 -0.048 0.000 0.780 134 L N -2.179 119.027 121.223 -0.030 0.000 2.558 134 L HA 0.177 4.516 4.340 -0.002 0.000 0.225 134 L C 1.131 177.996 176.870 -0.008 0.000 1.128 134 L CA -0.395 54.434 54.840 -0.019 0.000 0.868 134 L CB -0.572 41.478 42.059 -0.016 0.000 1.006 134 L HN -0.134 nan 8.230 nan 0.000 0.454 135 A N -0.056 122.761 122.820 -0.005 0.000 2.409 135 A HA 0.307 4.626 4.320 -0.002 0.000 0.262 135 A C 1.193 178.801 177.584 0.039 0.000 1.113 135 A CA -0.116 51.931 52.037 0.017 0.000 0.790 135 A CB 0.407 19.423 19.000 0.026 0.000 1.046 135 A HN 0.165 nan 8.150 nan 0.000 0.496 136 T N 1.289 115.875 114.554 0.053 0.000 2.770 136 T HA 0.063 4.412 4.350 -0.002 0.000 0.258 136 T C 0.625 175.427 174.700 0.170 0.000 1.039 136 T CA 1.438 63.601 62.100 0.105 0.000 1.143 136 T CB -0.106 68.790 68.868 0.046 0.000 0.866 136 T HN 0.426 nan 8.240 nan 0.000 0.428 137 V N 1.249 121.215 119.914 0.086 0.000 2.680 137 V HA 0.617 4.736 4.120 -0.002 0.000 0.309 137 V C -0.742 175.402 176.094 0.084 0.000 1.052 137 V CA -1.151 61.208 62.300 0.098 0.000 0.908 137 V CB 2.350 34.177 31.823 0.007 0.000 1.001 137 V HN 0.352 nan 8.190 nan 0.000 0.431 138 I N 3.425 124.062 120.570 0.113 0.000 2.545 138 I HA 0.621 4.790 4.170 -0.002 0.000 0.292 138 I C 0.120 176.315 176.117 0.129 0.000 1.040 138 I CA -0.154 61.204 61.300 0.096 0.000 1.068 138 I CB 2.412 40.456 38.000 0.073 0.000 1.251 138 I HN 0.807 nan 8.210 nan 0.000 0.424 139 T N 4.139 118.773 114.554 0.133 0.000 3.444 139 T HA 0.484 4.833 4.350 -0.002 0.000 0.265 139 T C -2.671 172.114 174.700 0.143 0.000 1.537 139 T CA -1.625 60.589 62.100 0.190 0.000 1.530 139 T CB 0.009 69.051 68.868 0.290 0.000 0.958 139 T HN 0.303 nan 8.240 nan 0.000 0.684 140 P HA 0.242 nan 4.420 nan 0.000 0.275 140 P C -0.335 177.005 177.300 0.067 0.000 1.228 140 P CA -0.299 62.848 63.100 0.079 0.000 0.786 140 P CB 0.912 32.643 31.700 0.050 0.000 0.927 141 N N 1.883 120.628 118.700 0.076 0.000 2.476 141 N HA 0.142 4.881 4.740 -0.002 0.000 0.287 141 N C 1.322 176.874 175.510 0.071 0.000 1.262 141 N CA -0.688 52.398 53.050 0.061 0.000 0.980 141 N CB -0.551 37.981 38.487 0.074 0.000 1.163 141 N HN 0.190 nan 8.380 nan 0.000 0.592 142 L N -1.677 119.589 121.223 0.071 0.000 2.013 142 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 142 L C 2.157 179.088 176.870 0.101 0.000 1.073 142 L CA 1.586 56.467 54.840 0.069 0.000 0.753 142 L CB -0.536 41.562 42.059 0.065 0.000 0.890 142 L HN 0.449 nan 8.230 nan 0.000 0.432 143 F N 1.105 121.061 119.950 0.011 0.000 2.051 143 F HA -0.222 4.304 4.527 -0.002 0.000 0.296 143 F C 2.475 178.288 175.800 0.021 0.000 1.122 143 F CA 1.851 59.861 58.000 0.016 0.000 1.201 143 F CB -0.231 38.781 39.000 0.020 0.000 0.978 143 F HN 0.008 nan 8.300 nan 0.000 0.472 144 E N 0.154 120.390 120.200 0.060 0.000 2.085 144 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 144 E C 2.322 178.866 176.600 -0.094 0.000 0.994 144 E CA 1.195 57.576 56.400 -0.032 0.000 0.801 144 E CB -0.449 29.308 29.700 0.095 0.000 0.743 144 E HN 0.517 nan 8.360 nan 0.000 0.453 145 A N 1.011 123.804 122.820 -0.046 0.000 1.877 145 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 145 A C 2.306 179.839 177.584 -0.085 0.000 1.186 145 A CA 2.052 54.063 52.037 -0.043 0.000 0.620 145 A CB -0.723 18.269 19.000 -0.013 0.000 0.822 145 A HN 0.353 nan 8.150 nan 0.000 0.443 146 S N -1.344 114.280 115.700 -0.126 0.000 2.406 146 S HA -0.174 4.295 4.470 -0.002 0.000 0.228 146 S C 1.993 176.482 174.600 -0.185 0.000 1.020 146 S CA 1.461 59.580 58.200 -0.135 0.000 0.965 146 S CB -0.300 62.831 63.200 -0.116 0.000 0.798 146 S HN 0.453 nan 8.310 nan 0.000 0.488 147 Q N 1.320 120.944 119.800 -0.293 0.000 2.046 147 Q HA 0.177 4.516 4.340 -0.002 0.000 0.200 147 Q C 2.088 178.000 176.000 -0.148 0.000 0.975 147 Q CA 1.670 57.311 55.803 -0.271 0.000 0.836 147 Q CB -0.647 27.854 28.738 -0.395 0.000 0.896 147 Q HN 0.654 nan 8.270 nan 0.000 0.428 148 L N -0.212 120.940 121.223 -0.118 0.000 2.093 148 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 148 L C 2.200 179.035 176.870 -0.058 0.000 1.085 148 L CA 1.441 56.237 54.840 -0.074 0.000 0.755 148 L CB -0.463 41.566 42.059 -0.050 0.000 0.904 148 L HN 0.269 nan 8.230 nan 0.000 0.435 149 S N -1.096 114.569 115.700 -0.059 0.000 2.528 149 S HA 0.133 4.602 4.470 -0.002 0.000 0.219 149 S C 1.578 176.151 174.600 -0.045 0.000 0.985 149 S CA 0.370 58.544 58.200 -0.043 0.000 0.914 149 S CB 0.415 63.591 63.200 -0.040 0.000 0.776 149 S HN 0.503 nan 8.310 nan 0.000 0.526 150 G N 1.820 110.585 108.800 -0.059 0.000 2.143 150 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.248 150 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.248 150 G C -0.004 174.869 174.900 -0.045 0.000 0.991 150 G CA 0.638 45.708 45.100 -0.051 0.000 0.689 150 G HN 0.814 nan 8.290 nan 0.000 0.522 151 M N -1.520 118.050 119.600 -0.051 0.000 2.823 151 M HA 0.821 5.300 4.480 -0.002 0.000 0.282 151 M C -0.319 175.957 176.300 -0.040 0.000 1.177 151 M CA -1.057 54.220 55.300 -0.039 0.000 0.871 151 M CB 0.755 33.335 32.600 -0.034 0.000 1.595 151 M HN -0.121 nan 8.290 nan 0.000 0.524 152 D N 1.116 121.501 120.400 -0.025 0.000 2.411 152 D HA 0.111 4.750 4.640 -0.002 0.000 0.251 152 D C -0.667 175.627 176.300 -0.009 0.000 1.201 152 D CA -0.204 53.788 54.000 -0.013 0.000 0.996 152 D CB 0.566 41.365 40.800 -0.003 0.000 1.101 152 D HN 0.658 nan 8.370 nan 0.000 0.504 153 E N 0.566 120.773 120.200 0.011 0.000 2.652 153 E HA -0.056 4.293 4.350 -0.002 0.000 0.255 153 E C -0.353 176.258 176.600 0.018 0.000 0.952 153 E CA -0.026 56.392 56.400 0.029 0.000 0.947 153 E CB 0.269 30.000 29.700 0.051 0.000 0.912 153 E HN 0.236 nan 8.360 nan 0.000 0.489 154 L N 5.719 126.953 121.223 0.017 0.000 2.360 154 L HA 0.107 4.446 4.340 -0.002 0.000 0.276 154 L C 1.184 178.066 176.870 0.020 0.000 1.121 154 L CA 0.202 55.048 54.840 0.011 0.000 0.845 154 L CB 0.584 42.646 42.059 0.004 0.000 1.143 154 L HN 0.631 nan 8.230 nan 0.000 0.452 155 K N 0.660 121.071 120.400 0.017 0.000 2.474 155 K HA 0.125 4.445 4.320 -0.002 0.000 0.202 155 K C 0.449 177.066 176.600 0.028 0.000 1.248 155 K CA 0.215 56.516 56.287 0.023 0.000 0.946 155 K CB 1.109 33.621 32.500 0.020 0.000 1.102 155 K HN 0.793 nan 8.250 nan 0.000 0.541 156 T N -2.775 111.793 114.554 0.023 0.000 2.916 156 T HA 0.252 4.601 4.350 -0.002 0.000 0.292 156 T C 1.221 175.936 174.700 0.025 0.000 1.064 156 T CA -0.857 61.263 62.100 0.034 0.000 1.011 156 T CB 1.889 70.772 68.868 0.026 0.000 1.152 156 T HN -0.237 nan 8.240 nan 0.000 0.510 157 V N 1.139 121.077 119.914 0.041 0.000 2.469 157 V HA -0.132 3.987 4.120 -0.002 0.000 0.251 157 V C 2.319 178.412 176.094 -0.002 0.000 1.064 157 V CA 1.966 64.275 62.300 0.015 0.000 1.066 157 V CB -0.807 31.038 31.823 0.037 0.000 0.667 157 V HN 0.870 nan 8.190 nan 0.000 0.461 158 D N 0.065 120.467 120.400 0.003 0.000 2.117 158 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 158 D C 1.936 178.219 176.300 -0.028 0.000 0.987 158 D CA 1.335 55.327 54.000 -0.014 0.000 0.829 158 D CB -0.291 40.505 40.800 -0.007 0.000 0.961 158 D HN 0.416 nan 8.370 nan 0.000 0.460 159 D N 0.267 120.656 120.400 -0.018 0.000 2.116 159 D HA -0.155 4.484 4.640 -0.002 0.000 0.193 159 D C 2.220 178.499 176.300 -0.035 0.000 0.998 159 D CA 0.827 54.813 54.000 -0.023 0.000 0.836 159 D CB -0.286 40.507 40.800 -0.011 0.000 0.951 159 D HN 0.287 nan 8.370 nan 0.000 0.449 160 M N 0.059 119.641 119.600 -0.031 0.000 2.117 160 M HA -0.117 4.362 4.480 -0.002 0.000 0.262 160 M C 2.383 178.643 176.300 -0.066 0.000 1.065 160 M CA 1.115 56.393 55.300 -0.037 0.000 1.114 160 M CB -0.228 32.355 32.600 -0.029 0.000 1.361 160 M HN -0.011 nan 8.290 nan 0.000 0.408 161 I N 0.494 121.016 120.570 -0.080 0.000 2.163 161 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 161 I C 2.499 178.491 176.117 -0.208 0.000 1.085 161 I CA 1.883 63.095 61.300 -0.146 0.000 1.347 161 I CB -0.678 37.253 38.000 -0.114 0.000 1.044 161 I HN 0.422 nan 8.210 nan 0.000 0.408 162 E N 1.812 121.930 120.200 -0.136 0.000 2.152 162 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 162 E C 2.197 178.732 176.600 -0.110 0.000 0.983 162 E CA 1.015 57.338 56.400 -0.129 0.000 0.818 162 E CB -0.285 29.366 29.700 -0.081 0.000 0.758 162 E HN 0.399 nan 8.360 nan 0.000 0.467 163 A N 1.969 124.739 122.820 -0.083 0.000 1.883 163 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 163 A C 2.580 180.132 177.584 -0.053 0.000 1.186 163 A CA 2.007 54.010 52.037 -0.057 0.000 0.624 163 A CB -1.020 17.955 19.000 -0.041 0.000 0.822 163 A HN 0.430 nan 8.150 nan 0.000 0.444 164 A N -0.198 122.570 122.820 -0.087 0.000 1.883 164 A HA -0.224 4.096 4.320 -0.002 0.000 0.217 164 A C 2.127 179.670 177.584 -0.068 0.000 1.186 164 A CA 2.033 54.034 52.037 -0.060 0.000 0.624 164 A CB -0.506 18.426 19.000 -0.113 0.000 0.822 164 A HN 0.565 nan 8.150 nan 0.000 0.444 165 K N -0.302 119.916 120.400 -0.304 0.000 2.057 165 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 165 K C 2.149 178.777 176.600 0.045 0.000 1.049 165 K CA 1.593 57.766 56.287 -0.190 0.000 0.931 165 K CB -0.170 32.165 32.500 -0.275 0.000 0.714 165 K HN 0.407 nan 8.250 nan 0.000 0.440 166 K N 0.662 121.058 120.400 -0.006 0.000 2.026 166 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 166 K C 2.281 178.907 176.600 0.043 0.000 1.048 166 K CA 1.542 57.839 56.287 0.017 0.000 0.929 166 K CB -0.249 32.243 32.500 -0.013 0.000 0.713 166 K HN 0.223 nan 8.250 nan 0.000 0.439 167 I N -1.079 119.522 120.570 0.052 0.000 2.617 167 I HA -0.156 4.013 4.170 -0.002 0.000 0.256 167 I C 2.281 178.453 176.117 0.092 0.000 1.167 167 I CA 1.356 62.689 61.300 0.054 0.000 1.469 167 I CB -0.373 37.649 38.000 0.036 0.000 1.098 167 I HN 0.164 nan 8.210 nan 0.000 0.436 168 H N 1.818 120.939 119.070 0.085 0.000 2.456 168 H HA -0.001 4.556 4.556 0.002 0.000 0.296 168 H C 1.950 177.310 175.328 0.053 0.000 1.079 168 H CA 1.405 57.513 56.048 0.100 0.000 1.322 168 H CB 0.181 30.079 29.762 0.228 0.000 1.388 168 H HN 0.500 nan 8.280 nan 0.000 0.538 169 A N 0.676 123.566 122.820 0.117 0.000 2.216 169 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 169 A C 2.122 179.684 177.584 -0.038 0.000 1.160 169 A CA 0.457 52.521 52.037 0.045 0.000 0.725 169 A CB -0.361 18.683 19.000 0.073 0.000 0.784 169 A HN 0.300 nan 8.150 nan 0.000 0.472 170 L N -1.838 119.352 121.223 -0.056 0.000 2.341 170 L HA 0.204 4.543 4.340 -0.002 0.000 0.214 170 L C 1.871 178.684 176.870 -0.095 0.000 1.115 170 L CA 1.493 56.296 54.840 -0.061 0.000 0.820 170 L CB -0.680 41.353 42.059 -0.044 0.000 0.944 170 L HN 0.607 nan 8.230 nan 0.000 0.452 171 G N -2.103 106.596 108.800 -0.168 0.000 2.227 171 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.168 171 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.168 171 G C 0.507 175.289 174.900 -0.195 0.000 1.006 171 G CA -0.135 44.855 45.100 -0.183 0.000 0.684 171 G HN 0.549 nan 8.290 nan 0.000 0.489 172 A N 0.809 123.520 122.820 -0.182 0.000 2.488 172 A HA 0.581 4.900 4.320 -0.002 0.000 0.249 172 A C 1.492 178.973 177.584 -0.173 0.000 1.083 172 A CA 0.804 52.778 52.037 -0.106 0.000 0.768 172 A CB 0.387 19.379 19.000 -0.014 0.000 1.017 172 A HN 0.293 nan 8.150 nan 0.000 0.496 173 Q N 0.588 120.352 119.800 -0.060 0.000 2.046 173 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 173 Q C -0.568 175.318 176.000 -0.191 0.000 0.975 173 Q CA 1.627 57.367 55.803 -0.105 0.000 0.836 173 Q CB -0.127 28.642 28.738 0.051 0.000 0.896 173 Q HN 0.798 nan 8.270 nan 0.000 0.428 174 Y N -1.178 119.172 120.300 0.083 0.000 2.477 174 Y HA 0.416 4.964 4.550 -0.003 0.000 0.347 174 Y C -0.457 175.516 175.900 0.122 0.000 0.981 174 Y CA -0.997 57.160 58.100 0.096 0.000 1.033 174 Y CB 1.908 40.384 38.460 0.028 0.000 1.245 174 Y HN -0.345 nan 8.280 nan 0.000 0.455 175 V N 3.746 123.849 119.914 0.314 0.000 2.495 175 V HA 0.527 4.646 4.120 -0.002 0.000 0.298 175 V C -0.779 175.457 176.094 0.236 0.000 1.031 175 V CA -0.915 61.537 62.300 0.254 0.000 0.871 175 V CB 1.752 33.731 31.823 0.261 0.000 0.988 175 V HN 0.531 nan 8.190 nan 0.000 0.432 176 V N 5.847 125.885 119.914 0.206 0.000 2.350 176 V HA 0.421 4.540 4.120 -0.002 0.000 0.285 176 V C -0.075 176.098 176.094 0.131 0.000 1.014 176 V CA -0.479 61.937 62.300 0.193 0.000 0.831 176 V CB 1.527 33.529 31.823 0.297 0.000 1.000 176 V HN 0.609 nan 8.190 nan 0.000 0.433 177 I N 4.807 125.425 120.570 0.081 0.000 2.396 177 I HA 0.220 4.389 4.170 -0.002 0.000 0.289 177 I C 0.923 177.029 176.117 -0.020 0.000 1.056 177 I CA 0.261 61.581 61.300 0.033 0.000 1.365 177 I CB 1.346 39.355 38.000 0.016 0.000 1.407 177 I HN 0.671 nan 8.210 nan 0.000 0.509 178 T N 2.084 116.610 114.554 -0.046 0.000 2.806 178 T HA 0.590 4.939 4.350 -0.002 0.000 0.290 178 T C 0.773 175.425 174.700 -0.079 0.000 0.966 178 T CA -0.355 61.668 62.100 -0.129 0.000 1.060 178 T CB 2.094 70.839 68.868 -0.204 0.000 0.927 178 T HN 0.754 nan 8.240 nan 0.000 0.485 179 G N 1.638 110.379 108.800 -0.098 0.000 2.868 179 G HA2 0.535 4.494 3.960 -0.002 0.000 0.201 179 G HA3 0.535 4.494 3.960 -0.002 0.000 0.201 179 G C 1.030 175.892 174.900 -0.064 0.000 1.130 179 G CA 0.442 45.502 45.100 -0.066 0.000 0.777 179 G HN 1.378 nan 8.290 nan 0.000 0.680 180 G N 0.366 109.113 108.800 -0.089 0.000 2.661 180 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.327 180 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.327 180 G C 1.549 176.428 174.900 -0.035 0.000 1.320 180 G CA 1.190 46.248 45.100 -0.069 0.000 0.997 180 G HN 1.385 nan 8.290 nan 0.000 0.543 181 G N -0.479 108.306 108.800 -0.026 0.000 2.479 181 G HA2 -0.086 3.874 3.960 -0.002 0.000 0.220 181 G HA3 -0.086 3.874 3.960 -0.002 0.000 0.220 181 G C 1.538 176.435 174.900 -0.005 0.000 1.115 181 G CA 1.626 46.718 45.100 -0.014 0.000 0.757 181 G HN 0.726 nan 8.290 nan 0.000 0.560 182 K N -0.672 119.726 120.400 -0.003 0.000 2.444 182 K HA 0.268 4.587 4.320 -0.002 0.000 0.193 182 K C 0.287 176.896 176.600 0.015 0.000 1.024 182 K CA -0.267 56.025 56.287 0.008 0.000 1.077 182 K CB 0.283 32.792 32.500 0.016 0.000 0.833 182 K HN 0.174 nan 8.250 nan 0.000 0.517 183 L N 2.145 123.376 121.223 0.013 0.000 2.295 183 L HA 0.216 4.555 4.340 -0.002 0.000 0.285 183 L C -0.365 176.539 176.870 0.056 0.000 1.035 183 L CA -0.430 54.427 54.840 0.028 0.000 0.806 183 L CB 1.356 43.418 42.059 0.005 0.000 1.214 183 L HN -0.006 nan 8.230 nan 0.000 0.426 184 K N 4.764 125.200 120.400 0.061 0.000 2.336 184 K HA 0.197 4.517 4.320 -0.002 0.000 0.290 184 K C -1.217 175.456 176.600 0.122 0.000 1.067 184 K CA 0.267 56.591 56.287 0.063 0.000 0.962 184 K CB 0.165 32.685 32.500 0.034 0.000 1.008 184 K HN 0.737 nan 8.250 nan 0.000 0.467 185 H N 0.834 119.898 119.070 -0.009 0.000 3.005 185 H HA 0.012 4.567 4.556 -0.001 0.000 0.311 185 H C -0.184 175.139 175.328 -0.009 0.000 1.366 185 H CA -0.515 55.528 56.048 -0.008 0.000 1.210 185 H CB 1.475 31.233 29.762 -0.008 0.000 1.894 185 H HN 0.692 nan 8.280 nan 0.000 0.520 186 E N 1.485 121.617 120.200 -0.113 0.000 2.152 186 E HA -0.006 4.343 4.350 -0.002 0.000 0.192 186 E C -0.299 176.396 176.600 0.158 0.000 0.983 186 E CA 0.858 57.259 56.400 0.002 0.000 0.818 186 E CB 0.357 29.998 29.700 -0.099 0.000 0.758 186 E HN 0.371 nan 8.360 nan 0.000 0.467 187 K N -0.622 120.037 120.400 0.432 0.000 2.352 187 K HA 0.535 4.854 4.320 -0.002 0.000 0.240 187 K C -1.162 175.478 176.600 0.068 0.000 1.017 187 K CA -0.617 55.792 56.287 0.204 0.000 0.851 187 K CB 1.897 34.493 32.500 0.161 0.000 1.261 187 K HN -0.063 nan 8.250 nan 0.000 0.451 188 A N 1.608 124.426 122.820 -0.004 0.000 2.415 188 A HA 0.347 4.666 4.320 -0.002 0.000 0.309 188 A C -0.127 177.392 177.584 -0.108 0.000 1.356 188 A CA -0.532 51.472 52.037 -0.055 0.000 0.998 188 A CB -0.654 18.324 19.000 -0.036 0.000 1.145 188 A HN 0.414 nan 8.150 nan 0.000 0.545 189 V N 0.458 120.260 119.914 -0.186 0.000 2.513 189 V HA 0.727 4.846 4.120 -0.002 0.000 0.299 189 V C -0.883 175.119 176.094 -0.155 0.000 1.035 189 V CA -0.949 61.224 62.300 -0.211 0.000 0.889 189 V CB 1.711 33.292 31.823 -0.403 0.000 0.988 189 V HN 0.648 nan 8.190 nan 0.000 0.440 190 D N 2.616 122.950 120.400 -0.110 0.000 2.490 190 D HA 0.624 5.263 4.640 -0.002 0.000 0.232 190 D C -0.973 175.313 176.300 -0.022 0.000 1.053 190 D CA -0.362 53.585 54.000 -0.088 0.000 0.914 190 D CB 2.671 43.388 40.800 -0.138 0.000 1.431 190 D HN 0.496 nan 8.370 nan 0.000 0.483 191 V N 1.866 121.783 119.914 0.004 0.000 2.357 191 V HA 0.255 4.374 4.120 -0.002 0.000 0.284 191 V C -0.383 175.777 176.094 0.109 0.000 1.018 191 V CA -0.789 61.539 62.300 0.048 0.000 0.841 191 V CB 1.406 33.240 31.823 0.019 0.000 0.991 191 V HN 0.323 nan 8.190 nan 0.000 0.437 192 L N 6.243 127.558 121.223 0.153 0.000 2.295 192 L HA 0.641 4.980 4.340 -0.002 0.000 0.285 192 L C -1.291 175.737 176.870 0.263 0.000 1.035 192 L CA -0.241 54.720 54.840 0.202 0.000 0.806 192 L CB 1.125 43.298 42.059 0.189 0.000 1.214 192 L HN 0.616 nan 8.230 nan 0.000 0.426 193 Y N 4.063 124.423 120.300 0.101 0.000 2.354 193 Y HA 0.494 5.042 4.550 -0.002 0.000 0.330 193 Y C -0.662 175.244 175.900 0.011 0.000 1.011 193 Y CA -1.139 56.981 58.100 0.034 0.000 1.099 193 Y CB 1.030 39.487 38.460 -0.006 0.000 1.179 193 Y HN 0.875 nan 8.280 nan 0.000 0.442 194 D N 1.944 122.072 120.400 -0.453 0.000 2.453 194 D HA 0.289 4.928 4.640 -0.002 0.000 0.282 194 D C 1.570 177.157 176.300 -1.189 0.000 1.222 194 D CA -0.032 53.574 54.000 -0.656 0.000 1.079 194 D CB 0.013 40.563 40.800 -0.416 0.000 1.128 194 D HN 0.605 nan 8.370 nan 0.000 0.568 195 G N -1.391 106.894 108.800 -0.859 0.000 2.479 195 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 195 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 195 G C 0.956 175.397 174.900 -0.765 0.000 1.115 195 G CA 0.879 45.447 45.100 -0.887 0.000 0.757 195 G HN 0.568 nan 8.290 nan 0.000 0.560 196 E N -1.079 118.733 120.200 -0.648 0.000 2.290 196 E HA 0.156 4.505 4.350 -0.002 0.000 0.195 196 E C 0.814 177.333 176.600 -0.135 0.000 0.938 196 E CA 0.755 56.980 56.400 -0.291 0.000 1.018 196 E CB 0.449 30.045 29.700 -0.174 0.000 1.042 196 E HN 0.336 nan 8.360 nan 0.000 0.483 197 T N -1.036 113.439 114.554 -0.133 0.000 2.893 197 T HA 0.742 5.091 4.350 -0.002 0.000 0.291 197 T C -0.734 174.117 174.700 0.252 0.000 1.028 197 T CA -0.983 61.183 62.100 0.110 0.000 0.995 197 T CB 2.015 70.920 68.868 0.062 0.000 1.051 197 T HN 0.160 nan 8.240 nan 0.000 0.470 198 A N 1.803 124.816 122.820 0.322 0.000 2.289 198 A HA 0.657 4.977 4.320 -0.002 0.000 0.298 198 A C 0.041 177.721 177.584 0.160 0.000 1.208 198 A CA -0.683 51.524 52.037 0.283 0.000 0.845 198 A CB 0.380 19.451 19.000 0.118 0.000 1.125 198 A HN 0.946 nan 8.150 nan 0.000 0.517 199 E N 2.208 122.506 120.200 0.162 0.000 2.199 199 E HA 0.532 4.881 4.350 -0.002 0.000 0.269 199 E C -1.502 175.165 176.600 0.111 0.000 0.899 199 E CA -0.593 55.887 56.400 0.134 0.000 0.772 199 E CB 1.692 31.497 29.700 0.174 0.000 1.155 199 E HN 0.382 nan 8.360 nan 0.000 0.408 200 V N 6.046 126.006 119.914 0.077 0.000 2.333 200 V HA 0.238 4.357 4.120 -0.002 0.000 0.274 200 V C 0.037 176.159 176.094 0.048 0.000 1.028 200 V CA -0.534 61.793 62.300 0.045 0.000 0.851 200 V CB 0.648 32.483 31.823 0.021 0.000 1.000 200 V HN 0.604 nan 8.190 nan 0.000 0.456 201 L N 6.020 127.276 121.223 0.055 0.000 2.305 201 L HA 0.572 4.911 4.340 -0.002 0.000 0.281 201 L C 0.397 177.272 176.870 0.009 0.000 1.085 201 L CA -0.106 54.774 54.840 0.067 0.000 0.813 201 L CB 0.782 42.917 42.059 0.126 0.000 1.157 201 L HN 0.782 nan 8.230 nan 0.000 0.436 202 E N 2.224 122.431 120.200 0.011 0.000 2.266 202 E HA 0.751 5.100 4.350 -0.002 0.000 0.268 202 E C -1.383 175.222 176.600 0.009 0.000 0.879 202 E CA -0.786 55.610 56.400 -0.006 0.000 0.762 202 E CB 2.273 31.977 29.700 0.006 0.000 1.199 202 E HN 0.431 nan 8.360 nan 0.000 0.422 203 S N 0.876 116.578 115.700 0.004 0.000 2.651 203 S HA 0.186 4.655 4.470 -0.002 0.000 0.279 203 S C -1.083 173.525 174.600 0.013 0.000 1.148 203 S CA -0.894 57.314 58.200 0.014 0.000 0.837 203 S CB 1.618 64.829 63.200 0.018 0.000 1.138 203 S HN 0.699 nan 8.310 nan 0.000 0.478 204 E N 1.567 121.776 120.200 0.015 0.000 2.529 204 E HA -0.045 4.304 4.350 -0.002 0.000 0.259 204 E C -0.570 176.037 176.600 0.010 0.000 0.966 204 E CA 0.268 56.677 56.400 0.014 0.000 0.937 204 E CB 0.346 30.052 29.700 0.011 0.000 0.923 204 E HN 0.353 nan 8.360 nan 0.000 0.468 205 M N 4.734 124.343 119.600 0.015 0.000 2.184 205 M HA 0.143 4.622 4.480 -0.002 0.000 0.351 205 M C -0.537 175.763 176.300 -0.001 0.000 1.395 205 M CA -0.234 55.070 55.300 0.008 0.000 1.117 205 M CB 0.280 32.891 32.600 0.018 0.000 1.708 205 M HN 0.440 nan 8.290 nan 0.000 0.468 206 I N 3.458 124.023 120.570 -0.009 0.000 2.315 206 I HA 0.066 4.235 4.170 -0.002 0.000 0.291 206 I C 0.275 176.376 176.117 -0.028 0.000 1.006 206 I CA -0.183 61.109 61.300 -0.013 0.000 1.265 206 I CB 0.882 38.877 38.000 -0.009 0.000 1.387 206 I HN 0.473 nan 8.210 nan 0.000 0.475 207 D N 4.767 125.147 120.400 -0.033 0.000 2.383 207 D HA 0.273 4.912 4.640 -0.002 0.000 0.245 207 D C -0.474 175.772 176.300 -0.091 0.000 1.263 207 D CA 0.495 54.464 54.000 -0.053 0.000 0.936 207 D CB 0.268 41.042 40.800 -0.044 0.000 1.053 207 D HN 0.498 nan 8.370 nan 0.000 0.507 208 T N 2.859 117.339 114.554 -0.123 0.000 3.047 208 T HA 0.355 4.704 4.350 -0.002 0.000 0.340 208 T C -2.426 172.122 174.700 -0.254 0.000 1.421 208 T CA -1.068 60.894 62.100 -0.230 0.000 1.090 208 T CB 1.503 70.277 68.868 -0.157 0.000 1.292 208 T HN 0.092 nan 8.240 nan 0.000 0.480 209 P HA 0.267 nan 4.420 nan 0.000 0.262 209 P C -0.506 176.726 177.300 -0.113 0.000 1.304 209 P CA -0.032 62.908 63.100 -0.267 0.000 0.859 209 P CB -0.087 31.445 31.700 -0.280 0.000 1.310 210 Y N 1.500 121.782 120.300 -0.031 0.000 2.767 210 Y HA 0.276 4.825 4.550 -0.002 0.000 0.354 210 Y C 1.232 177.105 175.900 -0.045 0.000 1.292 210 Y CA -0.831 57.237 58.100 -0.053 0.000 1.749 210 Y CB -0.713 37.692 38.460 -0.091 0.000 1.841 210 Y HN -0.031 nan 8.280 nan 0.000 0.454 211 T N -4.164 110.465 114.554 0.125 0.000 3.252 211 T HA 0.111 4.460 4.350 -0.002 0.000 0.286 211 T C -0.064 174.695 174.700 0.097 0.000 1.013 211 T CA -0.496 61.648 62.100 0.073 0.000 0.914 211 T CB -0.835 68.054 68.868 0.035 0.000 1.131 211 T HN 0.391 nan 8.240 nan 0.000 0.529 212 H N 1.547 120.642 119.070 0.041 0.000 3.004 212 H HA 0.420 4.975 4.556 -0.001 0.000 0.316 212 H C 1.576 176.937 175.328 0.054 0.000 1.014 212 H CA 1.612 57.695 56.048 0.058 0.000 1.454 212 H CB -0.193 29.611 29.762 0.070 0.000 1.472 212 H HN 0.507 nan 8.280 nan 0.000 0.571 213 G N 2.679 111.231 108.800 -0.413 0.000 2.148 213 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.254 213 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.254 213 G C 1.258 176.133 174.900 -0.041 0.000 0.981 213 G CA 0.512 45.455 45.100 -0.262 0.000 0.670 213 G HN 0.993 nan 8.290 nan 0.000 0.528 214 A N 0.197 123.009 122.820 -0.013 0.000 1.865 214 A HA 0.259 4.578 4.320 -0.002 0.000 0.217 214 A C 2.827 180.473 177.584 0.103 0.000 1.191 214 A CA 2.413 54.476 52.037 0.044 0.000 0.623 214 A CB -1.071 17.944 19.000 0.025 0.000 0.826 214 A HN 1.625 nan 8.150 nan 0.000 0.444 215 G N -1.230 107.617 108.800 0.077 0.000 2.422 215 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 215 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 215 G C 1.546 176.535 174.900 0.149 0.000 1.146 215 G CA 1.276 46.452 45.100 0.127 0.000 0.769 215 G HN 0.530 nan 8.290 nan 0.000 0.547 216 C N 0.397 119.744 119.300 0.078 0.000 2.440 216 C HA 0.012 4.471 4.460 -0.002 0.000 0.278 216 C C 3.230 178.258 174.990 0.062 0.000 1.295 216 C CA 1.516 60.562 59.018 0.046 0.000 1.738 216 C CB -0.870 26.867 27.740 -0.006 0.000 1.987 216 C HN 0.433 nan 8.230 nan 0.000 0.492 217 T N 0.679 115.313 114.554 0.134 0.000 2.812 217 T HA -0.107 4.242 4.350 -0.002 0.000 0.264 217 T C 1.481 176.304 174.700 0.204 0.000 1.042 217 T CA 1.274 63.496 62.100 0.204 0.000 1.140 217 T CB -0.400 68.653 68.868 0.308 0.000 0.870 217 T HN 0.501 nan 8.240 nan 0.000 0.445 218 F N 3.089 123.094 119.950 0.093 0.000 2.046 218 F HA -0.211 4.315 4.527 -0.002 0.000 0.297 218 F C 2.662 178.487 175.800 0.041 0.000 1.123 218 F CA 1.868 59.917 58.000 0.082 0.000 1.199 218 F CB -0.793 38.248 39.000 0.069 0.000 0.972 218 F HN 0.212 nan 8.300 nan 0.000 0.474 219 S N 0.564 116.255 115.700 -0.016 0.000 2.399 219 S HA -0.139 4.330 4.470 -0.002 0.000 0.231 219 S C 2.211 176.745 174.600 -0.110 0.000 1.022 219 S CA 0.847 58.974 58.200 -0.121 0.000 0.983 219 S CB -1.275 61.945 63.200 0.034 0.000 0.803 219 S HN 0.503 nan 8.310 nan 0.000 0.480 220 A N 2.221 124.988 122.820 -0.089 0.000 1.898 220 A HA 0.351 4.670 4.320 -0.002 0.000 0.216 220 A C 2.572 180.138 177.584 -0.030 0.000 1.181 220 A CA 1.626 53.606 52.037 -0.095 0.000 0.620 220 A CB -1.508 17.286 19.000 -0.345 0.000 0.819 220 A HN 0.838 nan 8.150 nan 0.000 0.442 221 A N -0.394 122.312 122.820 -0.189 0.000 1.908 221 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 221 A C 2.239 179.670 177.584 -0.255 0.000 1.181 221 A CA 1.911 53.767 52.037 -0.302 0.000 0.627 221 A CB -1.048 17.742 19.000 -0.350 0.000 0.818 221 A HN 0.405 nan 8.150 nan 0.000 0.445 222 V N -0.079 119.628 119.914 -0.345 0.000 2.255 222 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 222 V C 2.761 178.745 176.094 -0.183 0.000 1.051 222 V CA 2.588 64.697 62.300 -0.319 0.000 1.018 222 V CB -1.515 30.059 31.823 -0.415 0.000 0.641 222 V HN 0.632 nan 8.190 nan 0.000 0.445 223 T N 0.589 115.085 114.554 -0.096 0.000 2.635 223 T HA -0.251 4.098 4.350 -0.002 0.000 0.267 223 T C 2.069 176.709 174.700 -0.100 0.000 1.040 223 T CA 1.896 63.974 62.100 -0.037 0.000 1.156 223 T CB -0.592 68.356 68.868 0.132 0.000 0.863 223 T HN 0.593 nan 8.240 nan 0.000 0.430 224 A N 1.313 124.108 122.820 -0.041 0.000 1.883 224 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 224 A C 2.263 179.754 177.584 -0.154 0.000 1.186 224 A CA 2.031 53.988 52.037 -0.133 0.000 0.624 224 A CB -0.699 18.305 19.000 0.006 0.000 0.822 224 A HN 0.440 nan 8.150 nan 0.000 0.444 225 E N -0.040 120.073 120.200 -0.145 0.000 2.077 225 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 225 E C 1.908 178.407 176.600 -0.168 0.000 0.989 225 E CA 1.004 57.316 56.400 -0.146 0.000 0.800 225 E CB -0.362 29.255 29.700 -0.139 0.000 0.746 225 E HN 0.601 nan 8.360 nan 0.000 0.452 226 L N -0.314 120.806 121.223 -0.172 0.000 2.079 226 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 226 L C 2.359 179.116 176.870 -0.188 0.000 1.081 226 L CA 1.207 55.944 54.840 -0.171 0.000 0.752 226 L CB -0.517 41.450 42.059 -0.154 0.000 0.896 226 L HN 0.188 nan 8.230 nan 0.000 0.433 227 A N -0.200 122.497 122.820 -0.204 0.000 2.015 227 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 227 A C 2.161 179.517 177.584 -0.380 0.000 1.163 227 A CA 1.333 53.239 52.037 -0.219 0.000 0.646 227 A CB -0.242 18.632 19.000 -0.210 0.000 0.806 227 A HN 0.318 nan 8.150 nan 0.000 0.448 228 K N -1.564 118.582 120.400 -0.423 0.000 2.444 228 K HA 0.239 4.558 4.320 -0.002 0.000 0.193 228 K C 1.015 177.306 176.600 -0.515 0.000 1.024 228 K CA 0.516 56.395 56.287 -0.681 0.000 1.077 228 K CB 0.091 32.408 32.500 -0.305 0.000 0.833 228 K HN 0.614 nan 8.250 nan 0.000 0.517 229 G N 0.403 109.004 108.800 -0.331 0.000 2.184 229 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.206 229 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.206 229 G C 0.261 175.077 174.900 -0.139 0.000 0.995 229 G CA -0.196 44.781 45.100 -0.205 0.000 0.651 229 G HN 0.420 nan 8.290 nan 0.000 0.511 230 A N 0.407 123.141 122.820 -0.143 0.000 2.492 230 A HA 0.509 4.828 4.320 -0.002 0.000 0.236 230 A C 0.765 178.278 177.584 -0.119 0.000 1.078 230 A CA 0.346 52.316 52.037 -0.112 0.000 0.773 230 A CB 0.259 19.192 19.000 -0.113 0.000 1.023 230 A HN 0.387 nan 8.150 nan 0.000 0.504 231 E N 0.572 120.709 120.200 -0.105 0.000 2.392 231 E HA 0.114 4.463 4.350 -0.002 0.000 0.259 231 E C 1.512 177.986 176.600 -0.209 0.000 1.108 231 E CA -0.220 56.105 56.400 -0.125 0.000 0.916 231 E CB 0.565 30.214 29.700 -0.085 0.000 0.989 231 E HN 0.363 nan 8.360 nan 0.000 0.432 232 V N 2.842 122.578 119.914 -0.296 0.000 2.233 232 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 232 V C 2.214 178.006 176.094 -0.504 0.000 1.050 232 V CA 2.044 64.054 62.300 -0.484 0.000 1.010 232 V CB -0.447 30.840 31.823 -0.893 0.000 0.637 232 V HN 0.623 nan 8.190 nan 0.000 0.444 233 K N -0.353 119.753 120.400 -0.491 0.000 2.057 233 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 233 K C 2.285 178.433 176.600 -0.754 0.000 1.049 233 K CA 1.660 57.588 56.287 -0.597 0.000 0.931 233 K CB -0.269 32.004 32.500 -0.378 0.000 0.714 233 K HN 0.536 nan 8.250 nan 0.000 0.440 234 E N 0.722 120.718 120.200 -0.339 0.000 2.086 234 E HA -0.277 4.072 4.350 -0.002 0.000 0.200 234 E C 1.935 178.447 176.600 -0.147 0.000 1.012 234 E CA 1.489 57.820 56.400 -0.114 0.000 0.812 234 E CB -0.077 29.599 29.700 -0.040 0.000 0.743 234 E HN 0.341 nan 8.360 nan 0.000 0.453 235 A N 0.931 123.624 122.820 -0.212 0.000 1.877 235 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 235 A C 2.195 179.658 177.584 -0.201 0.000 1.186 235 A CA 1.478 53.402 52.037 -0.188 0.000 0.620 235 A CB -0.660 18.210 19.000 -0.216 0.000 0.822 235 A HN 0.330 nan 8.150 nan 0.000 0.443 236 I N -1.501 118.896 120.570 -0.289 0.000 2.163 236 I HA -0.346 3.823 4.170 -0.002 0.000 0.243 236 I C 2.465 178.578 176.117 -0.007 0.000 1.085 236 I CA 1.773 62.951 61.300 -0.203 0.000 1.347 236 I CB -0.626 37.246 38.000 -0.212 0.000 1.044 236 I HN 0.484 nan 8.210 nan 0.000 0.408 237 Y N 0.692 121.025 120.300 0.055 0.000 2.128 237 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 237 Y C 2.764 178.717 175.900 0.089 0.000 1.154 237 Y CA 0.680 58.828 58.100 0.080 0.000 1.149 237 Y CB -0.655 37.835 38.460 0.050 0.000 0.976 237 Y HN 0.148 nan 8.280 nan 0.000 0.505 238 A N 0.580 123.512 122.820 0.187 0.000 1.917 238 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 238 A C 2.406 180.084 177.584 0.158 0.000 1.182 238 A CA 2.032 54.152 52.037 0.139 0.000 0.633 238 A CB -1.216 17.821 19.000 0.063 0.000 0.819 238 A HN 0.474 nan 8.150 nan 0.000 0.448 239 A N -0.432 122.441 122.820 0.088 0.000 1.930 239 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 239 A C 2.049 179.863 177.584 0.382 0.000 1.175 239 A CA 2.241 54.328 52.037 0.084 0.000 0.627 239 A CB -0.381 18.424 19.000 -0.325 0.000 0.815 239 A HN 0.457 nan 8.150 nan 0.000 0.443 240 K N 0.435 121.107 120.400 0.452 0.000 2.063 240 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 240 K C 1.906 178.672 176.600 0.276 0.000 1.048 240 K CA 2.014 58.552 56.287 0.418 0.000 0.928 240 K CB -0.302 32.402 32.500 0.340 0.000 0.713 240 K HN 0.593 nan 8.250 nan 0.000 0.442 241 E N -1.157 119.193 120.200 0.250 0.000 2.072 241 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 241 E C 1.812 178.532 176.600 0.199 0.000 0.985 241 E CA 1.018 57.531 56.400 0.188 0.000 0.801 241 E CB -0.194 29.608 29.700 0.170 0.000 0.750 241 E HN 0.364 nan 8.360 nan 0.000 0.452 242 F N 1.311 121.330 119.950 0.115 0.000 2.051 242 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 242 F C 1.998 177.855 175.800 0.096 0.000 1.122 242 F CA 1.866 59.927 58.000 0.101 0.000 1.201 242 F CB -0.162 38.899 39.000 0.101 0.000 0.978 242 F HN 0.039 nan 8.300 nan 0.000 0.472 243 I N -1.253 119.497 120.570 0.300 0.000 2.546 243 I HA -0.148 4.021 4.170 -0.002 0.000 0.255 243 I C 2.095 178.230 176.117 0.030 0.000 1.163 243 I CA 1.416 62.801 61.300 0.142 0.000 1.457 243 I CB -1.861 36.269 38.000 0.216 0.000 1.092 243 I HN 0.007 nan 8.210 nan 0.000 0.434 244 T N 1.441 116.029 114.554 0.057 0.000 2.635 244 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 244 T C 2.174 176.860 174.700 -0.023 0.000 1.040 244 T CA 2.130 64.241 62.100 0.019 0.000 1.156 244 T CB -0.665 68.227 68.868 0.039 0.000 0.863 244 T HN 0.547 nan 8.240 nan 0.000 0.430 245 A N 1.425 124.212 122.820 -0.055 0.000 1.883 245 A HA 0.102 4.421 4.320 -0.002 0.000 0.217 245 A C 2.640 180.142 177.584 -0.136 0.000 1.186 245 A CA 2.012 53.991 52.037 -0.096 0.000 0.624 245 A CB -1.136 17.784 19.000 -0.132 0.000 0.822 245 A HN 0.537 nan 8.150 nan 0.000 0.444 246 A N -0.556 122.130 122.820 -0.223 0.000 1.969 246 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 246 A C 2.080 179.590 177.584 -0.124 0.000 1.169 246 A CA 1.391 53.285 52.037 -0.238 0.000 0.635 246 A CB -0.508 18.263 19.000 -0.380 0.000 0.810 246 A HN 0.495 nan 8.150 nan 0.000 0.445 247 I N -0.803 119.722 120.570 -0.076 0.000 2.286 247 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 247 I C 2.417 178.534 176.117 0.000 0.000 1.104 247 I CA 1.383 62.666 61.300 -0.028 0.000 1.397 247 I CB -0.156 37.834 38.000 -0.016 0.000 1.072 247 I HN 0.286 nan 8.210 nan 0.000 0.417 248 K N 0.921 121.316 120.400 -0.009 0.000 2.160 248 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 248 K C 1.019 177.638 176.600 0.032 0.000 1.047 248 K CA 1.348 57.640 56.287 0.007 0.000 0.930 248 K CB 0.162 32.660 32.500 -0.004 0.000 0.720 248 K HN 0.236 nan 8.250 nan 0.000 0.450 249 E N 0.983 121.203 120.200 0.034 0.000 2.496 249 E HA 0.015 4.364 4.350 -0.002 0.000 0.200 249 E C -0.022 176.682 176.600 0.175 0.000 1.016 249 E CA -0.044 56.405 56.400 0.080 0.000 0.962 249 E CB 0.816 30.544 29.700 0.047 0.000 1.071 249 E HN 0.275 nan 8.360 nan 0.000 0.457 250 S N 0.922 116.708 115.700 0.143 0.000 2.600 250 S HA 0.497 4.966 4.470 -0.002 0.000 0.265 250 S C 0.089 174.847 174.600 0.263 0.000 1.325 250 S CA -0.556 57.721 58.200 0.129 0.000 1.002 250 S CB 0.354 63.598 63.200 0.074 0.000 0.921 250 S HN 0.206 nan 8.310 nan 0.000 0.554 251 F N -2.909 117.021 119.950 -0.033 0.000 2.713 251 F HA 0.817 5.343 4.527 -0.001 0.000 0.311 251 F C -3.380 171.969 175.800 -0.751 0.000 1.141 251 F CA -2.587 55.256 58.000 -0.261 0.000 0.939 251 F CB 0.628 39.547 39.000 -0.136 0.000 1.325 251 F HN 0.387 nan 8.300 nan 0.000 0.453 252 P HA 0.410 nan 4.420 nan 0.000 0.286 252 P C -0.150 177.028 177.300 -0.203 0.000 1.261 252 P CA -0.401 62.252 63.100 -0.745 0.000 0.821 252 P CB 2.291 33.645 31.700 -0.577 0.000 1.013 253 L N 0.864 121.953 121.223 -0.225 0.000 2.286 253 L HA 0.118 4.457 4.340 -0.002 0.000 0.203 253 L C 0.960 177.757 176.870 -0.122 0.000 1.068 253 L CA 1.073 55.867 54.840 -0.077 0.000 0.811 253 L CB -0.201 41.817 42.059 -0.067 0.000 0.989 253 L HN 0.558 nan 8.230 nan 0.000 0.467 254 N N -2.509 116.054 118.700 -0.228 0.000 3.587 254 N HA -0.030 4.709 4.740 -0.002 0.000 0.339 254 N C 0.012 175.331 175.510 -0.318 0.000 1.636 254 N CA -0.591 52.304 53.050 -0.258 0.000 0.788 254 N CB -0.149 38.152 38.487 -0.310 0.000 2.205 254 N HN -0.103 nan 8.380 nan 0.000 0.600 255 Q N -0.746 118.795 119.800 -0.432 0.000 2.482 255 Q HA 0.018 4.357 4.340 -0.002 0.000 0.209 255 Q C -0.072 175.587 176.000 -0.568 0.000 0.961 255 Q CA 1.100 56.615 55.803 -0.479 0.000 0.945 255 Q CB -0.312 28.111 28.738 -0.525 0.000 1.012 255 Q HN 0.773 nan 8.270 nan 0.000 0.515 256 Y N -0.555 119.501 120.300 -0.407 0.000 2.498 256 Y HA 0.383 4.932 4.550 -0.001 0.000 0.259 256 Y C 0.683 176.379 175.900 -0.341 0.000 1.086 256 Y CA -0.238 57.609 58.100 -0.421 0.000 1.287 256 Y CB 1.506 39.498 38.460 -0.780 0.000 1.146 256 Y HN -0.035 nan 8.280 nan 0.000 0.523 257 V N -0.172 119.597 119.914 -0.242 0.000 2.851 257 V HA 0.803 4.922 4.120 -0.002 0.000 0.307 257 V C -0.923 175.046 176.094 -0.207 0.000 1.129 257 V CA -0.608 61.580 62.300 -0.186 0.000 0.932 257 V CB 1.902 33.578 31.823 -0.244 0.000 1.024 257 V HN 0.101 nan 8.190 nan 0.000 0.426 258 G N 6.638 115.362 108.800 -0.126 0.000 2.737 258 G HA2 0.717 4.676 3.960 -0.002 0.000 0.290 258 G HA3 0.717 4.676 3.960 -0.002 0.000 0.290 258 G C -3.288 171.509 174.900 -0.172 0.000 1.482 258 G CA -1.204 43.694 45.100 -0.338 0.000 1.017 258 G HN 0.559 nan 8.290 nan 0.000 0.529 259 P HA 0.341 nan 4.420 nan 0.000 0.280 259 P C 0.553 177.660 177.300 -0.322 0.000 1.272 259 P CA -0.211 62.781 63.100 -0.180 0.000 0.819 259 P CB 1.316 32.934 31.700 -0.135 0.000 1.122 260 T N -2.521 111.911 114.554 -0.203 0.000 2.849 260 T HA 0.252 4.601 4.350 -0.002 0.000 0.284 260 T C 0.070 174.607 174.700 -0.271 0.000 1.004 260 T CA -0.664 61.293 62.100 -0.238 0.000 1.021 260 T CB 0.431 69.147 68.868 -0.253 0.000 1.013 260 T HN 0.369 nan 8.240 nan 0.000 0.527 261 K N 0.874 121.188 120.400 -0.143 0.000 2.300 261 K HA 0.221 4.540 4.320 -0.002 0.000 0.264 261 K C 0.350 176.875 176.600 -0.125 0.000 1.083 261 K CA -0.577 55.724 56.287 0.022 0.000 0.958 261 K CB -0.002 32.601 32.500 0.173 0.000 1.318 261 K HN 0.769 nan 8.250 nan 0.000 0.448 262 H N 0.290 119.393 119.070 0.055 0.000 2.422 262 H HA -0.150 4.405 4.556 -0.002 0.000 0.298 262 H C 1.771 177.096 175.328 -0.006 0.000 1.098 262 H CA 2.166 58.243 56.048 0.049 0.000 1.315 262 H CB 0.323 30.205 29.762 0.201 0.000 1.382 262 H HN 0.632 nan 8.280 nan 0.000 0.523 263 S N 0.038 115.821 115.700 0.139 0.000 2.561 263 S HA 0.092 4.561 4.470 -0.002 0.000 0.225 263 S C 2.264 176.866 174.600 0.004 0.000 0.977 263 S CA 0.263 58.519 58.200 0.092 0.000 0.926 263 S CB -0.109 63.148 63.200 0.095 0.000 0.769 263 S HN 0.499 nan 8.310 nan 0.000 0.533 264 A N 2.538 125.313 122.820 -0.076 0.000 1.873 264 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 264 A C 2.149 179.681 177.584 -0.086 0.000 1.193 264 A CA 1.767 53.752 52.037 -0.087 0.000 0.629 264 A CB -1.060 17.865 19.000 -0.125 0.000 0.826 264 A HN 0.527 nan 8.150 nan 0.000 0.447 265 L N -0.245 120.881 121.223 -0.161 0.000 2.079 265 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 265 L C 2.479 179.360 176.870 0.019 0.000 1.081 265 L CA 2.441 57.240 54.840 -0.067 0.000 0.752 265 L CB -0.625 41.398 42.059 -0.060 0.000 0.896 265 L HN 0.492 nan 8.230 nan 0.000 0.433 266 R N -1.129 119.399 120.500 0.046 0.000 2.081 266 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 266 R C 1.965 178.289 176.300 0.041 0.000 1.131 266 R CA 1.929 58.069 56.100 0.067 0.000 0.960 266 R CB -0.103 30.252 30.300 0.091 0.000 0.856 266 R HN 0.459 nan 8.270 nan 0.000 0.436 267 L N -1.187 120.051 121.223 0.024 0.000 2.575 267 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 267 L C 1.241 178.116 176.870 0.008 0.000 1.075 267 L CA 0.144 54.994 54.840 0.017 0.000 0.867 267 L CB 0.237 42.305 42.059 0.015 0.000 1.097 267 L HN 0.099 nan 8.230 nan 0.000 0.485 268 N N -0.101 118.598 118.700 -0.001 0.000 2.200 268 N HA 0.112 4.851 4.740 -0.002 0.000 0.224 268 N C -0.354 175.154 175.510 -0.004 0.000 1.179 268 N CA 0.147 53.194 53.050 -0.005 0.000 0.877 268 N CB 1.309 39.789 38.487 -0.013 0.000 1.072 268 N HN 0.288 nan 8.380 nan 0.000 0.519 269 Q N 0.408 120.209 119.800 0.002 0.000 2.479 269 Q HA 0.094 4.433 4.340 -0.002 0.000 0.276 269 Q C -1.614 174.397 176.000 0.019 0.000 0.989 269 Q CA -0.511 55.297 55.803 0.009 0.000 0.864 269 Q CB 1.700 30.442 28.738 0.006 0.000 1.444 269 Q HN 0.011 nan 8.270 nan 0.000 0.388 270 Q N 1.949 121.762 119.800 0.021 0.000 2.244 270 Q HA 0.171 4.511 4.340 -0.002 0.000 0.278 270 Q C -0.917 175.104 176.000 0.035 0.000 1.093 270 Q CA 0.497 56.316 55.803 0.025 0.000 0.916 270 Q CB 0.696 29.447 28.738 0.022 0.000 1.159 270 Q HN 0.574 nan 8.270 nan 0.000 0.384 271 S N 0.000 115.724 115.700 0.040 0.000 2.498 271 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 271 S CA 0.000 58.231 58.200 0.052 0.000 1.107 271 S CB 0.000 63.239 63.200 0.065 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517