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 1kdo_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNRAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ KLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.570 177.584 -0.024 0.000 1.274 3 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 3 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 4 I N -1.296 119.256 120.570 -0.029 0.000 8.155 4 I HA -0.125 4.044 4.170 -0.002 0.000 0.126 4 I C 0.737 176.814 176.117 -0.067 0.000 1.850 4 I CA 0.893 62.173 61.300 -0.034 0.000 2.041 4 I CB -1.952 36.042 38.000 -0.010 0.000 3.776 4 I HN 1.802 nan 8.210 nan 0.000 0.170 5 A N 9.232 131.985 122.820 -0.110 0.000 2.386 5 A HA 0.704 5.022 4.320 -0.002 0.000 0.248 5 A C -1.659 175.795 177.584 -0.216 0.000 1.082 5 A CA -0.708 51.212 52.037 -0.195 0.000 0.789 5 A CB 0.069 18.910 19.000 -0.265 0.000 1.025 5 A HN 0.581 nan 8.150 nan 0.000 0.490 6 P HA 0.392 nan 4.420 nan 0.000 0.274 6 P C -0.910 176.252 177.300 -0.231 0.000 1.237 6 P CA -0.125 62.879 63.100 -0.159 0.000 0.793 6 P CB 1.078 32.772 31.700 -0.010 0.000 0.977 7 V N 2.932 122.817 119.914 -0.048 0.000 2.789 7 V HA 0.419 4.537 4.120 -0.002 0.000 0.311 7 V C 0.219 176.400 176.094 0.145 0.000 1.073 7 V CA -0.670 61.605 62.300 -0.043 0.000 0.921 7 V CB 2.108 33.736 31.823 -0.325 0.000 1.009 7 V HN 0.396 nan 8.190 nan 0.000 0.426 8 I N 3.609 124.307 120.570 0.212 0.000 2.382 8 I HA 0.401 4.569 4.170 -0.002 0.000 0.285 8 I C 0.190 176.375 176.117 0.113 0.000 1.007 8 I CA -0.279 61.124 61.300 0.172 0.000 1.142 8 I CB 2.130 40.218 38.000 0.146 0.000 1.289 8 I HN 0.753 nan 8.210 nan 0.000 0.453 9 T N 4.669 119.292 114.554 0.115 0.000 2.837 9 T HA 0.717 5.065 4.350 -0.002 0.000 0.285 9 T C -0.410 174.344 174.700 0.090 0.000 0.984 9 T CA -0.569 61.601 62.100 0.116 0.000 1.049 9 T CB 1.536 70.500 68.868 0.161 0.000 0.947 9 T HN 0.343 nan 8.240 nan 0.000 0.472 10 I N 2.962 123.567 120.570 0.059 0.000 2.448 10 I HA 0.370 4.539 4.170 -0.002 0.000 0.281 10 I C -0.674 175.428 176.117 -0.026 0.000 1.027 10 I CA -0.747 60.559 61.300 0.009 0.000 1.111 10 I CB 1.357 39.350 38.000 -0.012 0.000 1.236 10 I HN 0.647 nan 8.210 nan 0.000 0.452 11 D N 4.679 125.044 120.400 -0.058 0.000 2.340 11 D HA 0.803 5.442 4.640 -0.002 0.000 0.240 11 D C -0.073 175.908 176.300 -0.532 0.000 1.001 11 D CA -0.154 53.767 54.000 -0.132 0.000 0.888 11 D CB 2.932 43.775 40.800 0.072 0.000 1.310 11 D HN 0.716 nan 8.370 nan 0.000 0.474 12 G N 0.585 109.067 108.800 -0.530 0.000 2.322 12 G HA2 0.332 4.291 3.960 -0.002 0.000 0.295 12 G HA3 0.332 4.291 3.960 -0.002 0.000 0.295 12 G C -3.185 171.510 174.900 -0.343 0.000 1.369 12 G CA -0.790 43.852 45.100 -0.764 0.000 0.821 12 G HN 0.197 nan 8.290 nan 0.000 0.536 13 P HA 0.323 nan 4.420 nan 0.000 0.289 13 P C 0.143 177.378 177.300 -0.109 0.000 1.299 13 P CA -0.147 62.880 63.100 -0.121 0.000 0.766 13 P CB 0.631 32.290 31.700 -0.068 0.000 1.226 14 S N -1.063 114.590 115.700 -0.078 0.000 2.533 14 S HA 0.352 4.821 4.470 -0.002 0.000 0.282 14 S C 1.300 175.864 174.600 -0.061 0.000 1.304 14 S CA 0.787 58.946 58.200 -0.068 0.000 1.063 14 S CB -0.855 62.308 63.200 -0.061 0.000 0.881 14 S HN 0.934 nan 8.310 nan 0.000 0.493 15 G N 1.865 110.632 108.800 -0.056 0.000 2.221 15 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.265 15 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.265 15 G C 0.596 175.467 174.900 -0.047 0.000 1.041 15 G CA 0.165 45.239 45.100 -0.044 0.000 0.807 15 G HN 1.081 nan 8.290 nan 0.000 0.502 16 A N -0.595 122.183 122.820 -0.070 0.000 2.251 16 A HA 0.583 4.901 4.320 -0.002 0.000 0.209 16 A C 2.366 179.908 177.584 -0.070 0.000 1.187 16 A CA 1.587 53.575 52.037 -0.081 0.000 0.823 16 A CB -0.236 18.683 19.000 -0.135 0.000 0.846 16 A HN 2.470 nan 8.150 nan 0.000 0.486 17 G N -0.288 108.478 108.800 -0.058 0.000 2.130 17 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 17 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 17 G C 0.805 175.675 174.900 -0.050 0.000 0.999 17 G CA 0.568 45.640 45.100 -0.046 0.000 0.686 17 G HN 0.500 nan 8.290 nan 0.000 0.515 18 K N -0.007 120.355 120.400 -0.062 0.000 2.057 18 K HA -0.003 4.316 4.320 -0.002 0.000 0.207 18 K C 2.808 179.387 176.600 -0.034 0.000 1.049 18 K CA 1.272 57.523 56.287 -0.059 0.000 0.931 18 K CB -0.331 32.123 32.500 -0.076 0.000 0.714 18 K HN 0.400 nan 8.250 nan 0.000 0.440 19 G N 1.014 109.798 108.800 -0.027 0.000 2.446 19 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 19 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 19 G C 1.518 176.414 174.900 -0.005 0.000 1.168 19 G CA 1.467 46.561 45.100 -0.011 0.000 0.771 19 G HN 0.226 nan 8.290 nan 0.000 0.551 20 T N 1.061 115.609 114.554 -0.011 0.000 2.737 20 T HA -0.007 4.341 4.350 -0.002 0.000 0.265 20 T C 2.217 176.910 174.700 -0.011 0.000 1.038 20 T CA 0.770 62.865 62.100 -0.008 0.000 1.144 20 T CB -0.204 68.657 68.868 -0.012 0.000 0.866 20 T HN 0.099 nan 8.240 nan 0.000 0.434 21 L N 0.694 121.905 121.223 -0.019 0.000 2.017 21 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 21 L C 2.829 179.690 176.870 -0.016 0.000 1.073 21 L CA 1.592 56.418 54.840 -0.022 0.000 0.745 21 L CB -0.787 41.254 42.059 -0.031 0.000 0.894 21 L HN 0.434 nan 8.230 nan 0.000 0.432 22 C N 0.751 120.046 119.300 -0.009 0.000 2.413 22 C HA -0.220 4.239 4.460 -0.002 0.000 0.276 22 C C 3.206 178.205 174.990 0.015 0.000 1.248 22 C CA 1.981 61.003 59.018 0.007 0.000 1.742 22 C CB -0.919 26.828 27.740 0.013 0.000 2.017 22 C HN 0.592 nan 8.230 nan 0.000 0.481 23 K N 0.035 120.443 120.400 0.013 0.000 2.057 23 K HA 0.135 4.454 4.320 -0.002 0.000 0.206 23 K C 2.210 178.813 176.600 0.005 0.000 1.050 23 K CA 1.959 58.258 56.287 0.019 0.000 0.935 23 K CB -1.335 31.177 32.500 0.019 0.000 0.715 23 K HN 0.795 nan 8.250 nan 0.000 0.439 24 A N 0.799 123.614 122.820 -0.008 0.000 1.902 24 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 24 A C 2.538 180.098 177.584 -0.039 0.000 1.181 24 A CA 1.899 53.924 52.037 -0.020 0.000 0.623 24 A CB -0.367 18.620 19.000 -0.022 0.000 0.818 24 A HN 0.553 nan 8.150 nan 0.000 0.443 25 M N -0.708 118.864 119.600 -0.046 0.000 2.175 25 M HA -0.085 4.393 4.480 -0.002 0.000 0.264 25 M C 2.542 178.778 176.300 -0.107 0.000 1.063 25 M CA 1.257 56.503 55.300 -0.091 0.000 1.119 25 M CB -0.452 32.096 32.600 -0.087 0.000 1.377 25 M HN 0.475 nan 8.290 nan 0.000 0.415 26 A N 0.246 123.047 122.820 -0.031 0.000 1.933 26 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 26 A C 2.021 179.603 177.584 -0.004 0.000 1.175 26 A CA 1.945 53.994 52.037 0.020 0.000 0.628 26 A CB -0.730 18.315 19.000 0.074 0.000 0.814 26 A HN 0.572 nan 8.150 nan 0.000 0.444 27 E N -0.205 119.986 120.200 -0.015 0.000 2.072 27 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 27 E C 2.138 178.713 176.600 -0.042 0.000 0.985 27 E CA 0.887 57.278 56.400 -0.015 0.000 0.801 27 E CB -0.235 29.460 29.700 -0.009 0.000 0.750 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 A N 0.456 123.233 122.820 -0.072 0.000 1.933 28 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 28 A C 1.871 179.374 177.584 -0.135 0.000 1.175 28 A CA 1.076 53.057 52.037 -0.094 0.000 0.628 28 A CB -0.163 18.773 19.000 -0.106 0.000 0.814 28 A HN 0.274 nan 8.150 nan 0.000 0.444 29 L N -1.496 119.598 121.223 -0.215 0.000 2.616 29 L HA 0.179 4.518 4.340 -0.002 0.000 0.229 29 L C 0.267 177.082 176.870 -0.092 0.000 1.110 29 L CA 0.383 55.026 54.840 -0.328 0.000 0.884 29 L CB -0.203 41.306 42.059 -0.917 0.000 1.115 29 L HN 0.353 nan 8.230 nan 0.000 0.481 30 Q N -0.826 118.967 119.800 -0.012 0.000 2.460 30 Q HA -0.238 4.101 4.340 -0.002 0.000 0.311 30 Q C -1.056 175.067 176.000 0.204 0.000 1.396 30 Q CA 0.667 56.511 55.803 0.070 0.000 0.838 30 Q CB -1.536 27.234 28.738 0.052 0.000 1.140 30 Q HN 0.316 nan 8.270 nan 0.000 0.415 31 W N -0.384 120.833 121.300 -0.139 0.000 2.594 31 W HA 0.438 5.096 4.660 -0.003 0.000 0.365 31 W C 1.130 177.521 176.519 -0.214 0.000 1.196 31 W CA -0.759 56.467 57.345 -0.200 0.000 1.258 31 W CB 0.287 29.693 29.460 -0.090 0.000 1.405 31 W HN 0.211 nan 8.180 nan 0.000 0.640 32 H N 0.304 119.495 119.070 0.201 0.000 2.603 32 H HA 0.483 5.038 4.556 -0.002 0.000 0.370 32 H C -0.403 175.030 175.328 0.174 0.000 1.225 32 H CA -0.395 55.736 56.048 0.138 0.000 1.410 32 H CB 0.932 30.734 29.762 0.067 0.000 1.495 32 H HN 0.147 nan 8.280 nan 0.000 0.602 33 L N 2.077 123.486 121.223 0.311 0.000 2.381 33 L HA 0.428 4.767 4.340 -0.002 0.000 0.268 33 L C -1.721 175.276 176.870 0.211 0.000 0.997 33 L CA -1.207 53.762 54.840 0.216 0.000 0.818 33 L CB 1.541 43.696 42.059 0.160 0.000 1.310 33 L HN 0.425 nan 8.230 nan 0.000 0.416 34 L N 4.117 125.377 121.223 0.060 0.000 2.404 34 L HA 0.470 4.809 4.340 -0.002 0.000 0.272 34 L C -1.211 175.545 176.870 -0.189 0.000 0.980 34 L CA -0.116 54.604 54.840 -0.201 0.000 0.836 34 L CB 1.511 43.382 42.059 -0.314 0.000 1.238 34 L HN 0.512 nan 8.230 nan 0.000 0.408 35 D N 2.128 122.390 120.400 -0.231 0.000 2.499 35 D HA 0.185 4.824 4.640 -0.002 0.000 0.225 35 D C 1.087 177.248 176.300 -0.231 0.000 1.124 35 D CA 0.445 54.359 54.000 -0.143 0.000 0.938 35 D CB 1.100 41.869 40.800 -0.052 0.000 1.014 35 D HN 0.643 nan 8.370 nan 0.000 0.517 36 S N 1.415 116.999 115.700 -0.193 0.000 2.399 36 S HA -0.108 4.360 4.470 -0.002 0.000 0.231 36 S C 2.118 176.724 174.600 0.010 0.000 1.022 36 S CA 0.928 59.031 58.200 -0.163 0.000 0.983 36 S CB -0.442 62.731 63.200 -0.045 0.000 0.803 36 S HN 0.397 nan 8.310 nan 0.000 0.480 37 G N 1.592 110.421 108.800 0.048 0.000 2.442 37 G HA2 0.015 3.973 3.960 -0.002 0.000 0.219 37 G HA3 0.015 3.973 3.960 -0.002 0.000 0.219 37 G C 1.658 176.623 174.900 0.109 0.000 1.141 37 G CA 0.818 45.987 45.100 0.114 0.000 0.763 37 G HN 0.813 nan 8.290 nan 0.000 0.554 38 A N 0.629 123.479 122.820 0.049 0.000 1.972 38 A HA 0.045 4.363 4.320 -0.002 0.000 0.219 38 A C 2.371 180.062 177.584 0.179 0.000 1.169 38 A CA 1.204 53.315 52.037 0.123 0.000 0.635 38 A CB -0.288 18.813 19.000 0.167 0.000 0.810 38 A HN 0.414 nan 8.150 nan 0.000 0.446 39 I N -2.159 118.412 120.570 0.001 0.000 2.202 39 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 39 I C 2.330 178.420 176.117 -0.045 0.000 1.091 39 I CA 1.454 62.740 61.300 -0.023 0.000 1.368 39 I CB -0.505 37.295 38.000 -0.333 0.000 1.058 39 I HN 0.388 nan 8.210 nan 0.000 0.410 40 Y N 0.841 121.158 120.300 0.029 0.000 2.242 40 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 40 Y C 2.753 178.676 175.900 0.037 0.000 1.137 40 Y CA 1.177 59.294 58.100 0.029 0.000 1.181 40 Y CB -0.348 38.112 38.460 0.001 0.000 0.989 40 Y HN 0.003 nan 8.280 nan 0.000 0.527 41 R N -0.831 119.775 120.500 0.176 0.000 2.066 41 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 41 R C 2.339 178.681 176.300 0.069 0.000 1.131 41 R CA 1.387 57.549 56.100 0.104 0.000 0.955 41 R CB -0.848 29.502 30.300 0.083 0.000 0.851 41 R HN 0.202 nan 8.270 nan 0.000 0.432 42 V N 1.361 121.331 119.914 0.093 0.000 2.515 42 V HA -0.165 3.953 4.120 -0.002 0.000 0.250 42 V C 1.959 178.073 176.094 0.033 0.000 1.058 42 V CA 1.339 63.669 62.300 0.050 0.000 1.064 42 V CB -0.175 31.693 31.823 0.075 0.000 0.675 42 V HN 0.240 nan 8.190 nan 0.000 0.461 43 L N 0.840 122.100 121.223 0.061 0.000 2.056 43 L HA 0.065 4.404 4.340 -0.002 0.000 0.207 43 L C 2.444 179.348 176.870 0.057 0.000 1.078 43 L CA 2.510 57.386 54.840 0.061 0.000 0.749 43 L CB -1.021 41.074 42.059 0.059 0.000 0.901 43 L HN 0.257 nan 8.230 nan 0.000 0.433 44 A N -0.650 122.207 122.820 0.062 0.000 1.930 44 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 44 A C 2.206 179.779 177.584 -0.020 0.000 1.175 44 A CA 1.776 53.840 52.037 0.046 0.000 0.627 44 A CB -0.928 18.105 19.000 0.055 0.000 0.815 44 A HN 0.488 nan 8.150 nan 0.000 0.443 45 L N -0.320 120.861 121.223 -0.071 0.000 2.093 45 L HA 0.035 4.373 4.340 -0.002 0.000 0.208 45 L C 2.601 179.311 176.870 -0.268 0.000 1.085 45 L CA 1.995 56.709 54.840 -0.210 0.000 0.755 45 L CB -0.851 41.062 42.059 -0.243 0.000 0.904 45 L HN 0.321 nan 8.230 nan 0.000 0.435 46 A N -0.236 122.497 122.820 -0.145 0.000 1.883 46 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 46 A C 2.471 180.013 177.584 -0.071 0.000 1.186 46 A CA 1.983 53.940 52.037 -0.134 0.000 0.624 46 A CB -1.225 17.801 19.000 0.043 0.000 0.822 46 A HN 0.575 nan 8.150 nan 0.000 0.444 47 A N -0.379 122.460 122.820 0.031 0.000 1.902 47 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 47 A C 2.192 179.831 177.584 0.091 0.000 1.181 47 A CA 1.512 53.605 52.037 0.094 0.000 0.623 47 A CB -0.595 18.459 19.000 0.090 0.000 0.818 47 A HN 0.479 nan 8.150 nan 0.000 0.443 48 L N -1.659 119.582 121.223 0.030 0.000 2.017 48 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 48 L C 2.559 179.553 176.870 0.206 0.000 1.073 48 L CA 1.681 56.561 54.840 0.067 0.000 0.745 48 L CB -0.747 41.308 42.059 -0.006 0.000 0.894 48 L HN 0.539 nan 8.230 nan 0.000 0.432 49 H N -1.606 117.446 119.070 -0.030 0.000 2.423 49 H HA -0.108 4.447 4.556 -0.002 0.000 0.297 49 H C 1.280 176.573 175.328 -0.058 0.000 1.075 49 H CA 0.905 56.904 56.048 -0.082 0.000 1.342 49 H CB 0.180 29.776 29.762 -0.277 0.000 1.395 49 H HN 0.490 nan 8.280 nan 0.000 0.530 50 H N -0.610 118.588 119.070 0.212 0.000 2.517 50 H HA 0.020 4.575 4.556 -0.002 0.000 0.282 50 H C -0.233 175.184 175.328 0.148 0.000 1.023 50 H CA -0.381 55.717 56.048 0.084 0.000 1.169 50 H CB 0.327 30.128 29.762 0.065 0.000 1.454 50 H HN 0.314 nan 8.280 nan 0.000 0.556 51 H N -0.911 118.243 119.070 0.140 0.000 2.692 51 H HA -0.135 4.419 4.556 -0.002 0.000 0.316 51 H C -0.652 174.725 175.328 0.082 0.000 1.176 51 H CA 0.147 56.249 56.048 0.091 0.000 1.142 51 H CB -2.347 27.459 29.762 0.073 0.000 1.475 51 H HN 0.142 nan 8.280 nan 0.000 0.423 52 V N 0.448 120.480 119.914 0.197 0.000 2.481 52 V HA 0.102 4.221 4.120 -0.002 0.000 0.286 52 V C 1.056 177.203 176.094 0.089 0.000 1.042 52 V CA -0.824 61.553 62.300 0.128 0.000 0.928 52 V CB 1.819 33.719 31.823 0.127 0.000 0.986 52 V HN 0.337 nan 8.190 nan 0.000 0.462 53 D N 3.384 123.821 120.400 0.062 0.000 2.368 53 D HA -0.004 4.635 4.640 -0.002 0.000 0.268 53 D C 1.135 177.472 176.300 0.062 0.000 1.298 53 D CA 0.048 54.078 54.000 0.049 0.000 0.938 53 D CB 1.387 42.204 40.800 0.029 0.000 1.101 53 D HN 0.454 nan 8.370 nan 0.000 0.509 54 V N 2.449 122.415 119.914 0.086 0.000 3.241 54 V HA 0.028 4.147 4.120 -0.002 0.000 0.269 54 V C 1.474 177.707 176.094 0.232 0.000 1.151 54 V CA 1.377 63.760 62.300 0.138 0.000 1.158 54 V CB -0.646 31.244 31.823 0.112 0.000 0.764 54 V HN 0.499 nan 8.190 nan 0.000 0.508 55 A N -0.221 122.705 122.820 0.176 0.000 2.430 55 A HA 0.474 4.793 4.320 -0.002 0.000 0.243 55 A C 1.198 178.868 177.584 0.144 0.000 1.254 55 A CA 0.607 52.801 52.037 0.261 0.000 0.914 55 A CB 0.000 19.095 19.000 0.158 0.000 0.998 55 A HN 0.511 nan 8.150 nan 0.000 0.515 56 S N -0.138 115.534 115.700 -0.046 0.000 2.498 56 S HA 0.279 4.747 4.470 -0.002 0.000 0.324 56 S C 0.683 174.993 174.600 -0.483 0.000 1.071 56 S CA -0.382 57.692 58.200 -0.209 0.000 1.113 56 S CB 0.964 64.107 63.200 -0.095 0.000 0.976 56 S HN 0.490 nan 8.310 nan 0.000 0.462 57 E N 3.314 123.004 120.200 -0.850 0.000 2.110 57 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 57 E C 0.613 177.000 176.600 -0.355 0.000 0.988 57 E CA 1.436 57.301 56.400 -0.892 0.000 0.804 57 E CB 0.051 29.258 29.700 -0.820 0.000 0.745 57 E HN 0.740 nan 8.360 nan 0.000 0.458 58 D N 0.089 120.348 120.400 -0.236 0.000 2.178 58 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 58 D C 1.678 177.926 176.300 -0.086 0.000 0.980 58 D CA 1.216 55.144 54.000 -0.121 0.000 0.842 58 D CB -0.047 40.703 40.800 -0.084 0.000 0.948 58 D HN 0.307 nan 8.370 nan 0.000 0.472 59 A N 0.356 123.118 122.820 -0.097 0.000 1.935 59 A HA 0.020 4.339 4.320 -0.002 0.000 0.214 59 A C 2.334 179.904 177.584 -0.024 0.000 1.178 59 A CA 0.358 52.368 52.037 -0.045 0.000 0.640 59 A CB -0.461 18.522 19.000 -0.029 0.000 0.825 59 A HN 0.142 nan 8.150 nan 0.000 0.447 60 L N -0.548 120.642 121.223 -0.055 0.000 2.156 60 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 60 L C 2.425 179.305 176.870 0.017 0.000 1.095 60 L CA 0.507 55.346 54.840 -0.002 0.000 0.770 60 L CB -0.468 41.591 42.059 -0.000 0.000 0.914 60 L HN 0.202 nan 8.230 nan 0.000 0.439 61 V N 0.568 120.473 119.914 -0.015 0.000 2.252 61 V HA -0.206 3.913 4.120 -0.002 0.000 0.249 61 V C -0.103 176.023 176.094 0.052 0.000 1.056 61 V CA 2.239 64.546 62.300 0.012 0.000 1.022 61 V CB -1.485 30.333 31.823 -0.008 0.000 0.641 61 V HN 0.348 nan 8.190 nan 0.000 0.445 62 P HA -0.132 nan 4.420 nan 0.000 0.216 62 P C 1.894 179.307 177.300 0.188 0.000 1.153 62 P CA 1.094 64.280 63.100 0.142 0.000 0.848 62 P CB -0.059 31.677 31.700 0.061 0.000 0.787 63 L N -0.297 120.991 121.223 0.108 0.000 2.017 63 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 63 L C 2.221 179.163 176.870 0.120 0.000 1.073 63 L CA 2.158 57.068 54.840 0.116 0.000 0.745 63 L CB -1.411 40.713 42.059 0.109 0.000 0.894 63 L HN -0.119 nan 8.230 nan 0.000 0.432 64 A N -0.977 121.896 122.820 0.089 0.000 1.898 64 A HA -0.169 4.149 4.320 -0.002 0.000 0.216 64 A C 2.433 180.034 177.584 0.027 0.000 1.181 64 A CA 1.765 53.836 52.037 0.057 0.000 0.620 64 A CB -1.057 17.970 19.000 0.044 0.000 0.819 64 A HN 0.646 nan 8.150 nan 0.000 0.442 65 S N -0.521 115.186 115.700 0.010 0.000 2.423 65 S HA -0.164 4.305 4.470 -0.002 0.000 0.231 65 S C 1.136 175.571 174.600 -0.275 0.000 1.014 65 S CA 1.463 59.584 58.200 -0.132 0.000 0.965 65 S CB -0.600 62.488 63.200 -0.187 0.000 0.785 65 S HN 0.715 nan 8.310 nan 0.000 0.495 66 H N 0.164 119.242 119.070 0.013 0.000 2.486 66 H HA 0.506 5.060 4.556 -0.002 0.000 0.284 66 H C -0.334 175.007 175.328 0.021 0.000 1.103 66 H CA -0.808 55.246 56.048 0.010 0.000 1.089 66 H CB -0.004 29.756 29.762 -0.004 0.000 1.603 66 H HN 0.221 nan 8.280 nan 0.000 0.557 67 L N 2.057 123.341 121.223 0.102 0.000 2.499 67 L HA 0.046 4.385 4.340 -0.002 0.000 0.273 67 L C 0.015 176.931 176.870 0.075 0.000 1.195 67 L CA 0.165 55.062 54.840 0.094 0.000 0.882 67 L CB 0.369 42.474 42.059 0.078 0.000 1.133 67 L HN 0.213 nan 8.230 nan 0.000 0.483 68 D N 4.612 125.055 120.400 0.071 0.000 2.479 68 D HA 0.444 5.083 4.640 -0.002 0.000 0.247 68 D C -1.187 175.117 176.300 0.005 0.000 1.119 68 D CA -0.142 53.883 54.000 0.042 0.000 0.922 68 D CB 0.456 41.283 40.800 0.045 0.000 1.014 68 D HN 0.250 nan 8.370 nan 0.000 0.510 69 V N 3.440 123.344 119.914 -0.017 0.000 2.962 69 V HA 0.649 4.768 4.120 -0.002 0.000 0.313 69 V C -0.100 175.891 176.094 -0.172 0.000 1.099 69 V CA -0.945 61.273 62.300 -0.138 0.000 0.971 69 V CB 2.428 34.147 31.823 -0.173 0.000 1.028 69 V HN 0.349 nan 8.190 nan 0.000 0.430 70 R N 1.735 122.020 120.500 -0.358 0.000 2.673 70 R HA 0.694 5.033 4.340 -0.002 0.000 0.281 70 R C -1.998 174.025 176.300 -0.461 0.000 0.991 70 R CA -0.431 55.529 56.100 -0.234 0.000 0.896 70 R CB 2.346 32.579 30.300 -0.111 0.000 1.201 70 R HN 0.556 nan 8.270 nan 0.000 0.457 71 F N 1.436 121.433 119.950 0.079 0.000 2.477 71 F HA 0.465 4.991 4.527 -0.002 0.000 0.335 71 F C -0.361 175.487 175.800 0.080 0.000 1.130 71 F CA -0.948 57.123 58.000 0.119 0.000 0.948 71 F CB 1.997 41.154 39.000 0.261 0.000 1.154 71 F HN 0.024 nan 8.300 nan 0.000 0.439 72 V N 2.293 122.324 119.914 0.196 0.000 2.444 72 V HA 0.430 4.549 4.120 -0.002 0.000 0.294 72 V C -0.476 175.702 176.094 0.140 0.000 1.022 72 V CA -0.714 61.664 62.300 0.131 0.000 0.850 72 V CB 1.782 33.645 31.823 0.066 0.000 0.992 72 V HN 0.745 nan 8.190 nan 0.000 0.426 73 S N 3.067 118.852 115.700 0.142 0.000 2.420 73 S HA 0.493 4.962 4.470 -0.002 0.000 0.313 73 S C 0.299 174.959 174.600 0.101 0.000 1.079 73 S CA -0.531 57.749 58.200 0.134 0.000 1.104 73 S CB 1.031 64.329 63.200 0.164 0.000 0.969 73 S HN 0.932 nan 8.310 nan 0.000 0.471 74 T N 0.960 115.562 114.554 0.081 0.000 2.874 74 T HA 0.431 4.780 4.350 -0.002 0.000 0.321 74 T C 0.082 174.816 174.700 0.056 0.000 1.075 74 T CA -0.900 61.238 62.100 0.063 0.000 0.966 74 T CB -0.589 68.309 68.868 0.050 0.000 1.001 74 T HN 0.725 nan 8.240 nan 0.000 0.476 75 N N 2.210 120.943 118.700 0.056 0.000 2.735 75 N HA -0.256 4.482 4.740 -0.002 0.000 0.248 75 N C 1.102 176.641 175.510 0.048 0.000 1.083 75 N CA 0.533 53.611 53.050 0.046 0.000 0.703 75 N CB -1.373 37.136 38.487 0.036 0.000 1.005 75 N HN 1.279 nan 8.380 nan 0.000 0.550 76 G N -0.540 108.296 108.800 0.061 0.000 2.399 76 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.216 76 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.216 76 G C -0.043 174.895 174.900 0.065 0.000 1.096 76 G CA 0.030 45.166 45.100 0.060 0.000 0.650 76 G HN 0.387 nan 8.290 nan 0.000 0.512 77 N N 1.296 120.032 118.700 0.059 0.000 2.468 77 N HA 0.367 5.106 4.740 -0.002 0.000 0.265 77 N C -0.392 175.165 175.510 0.079 0.000 1.199 77 N CA 0.135 53.221 53.050 0.060 0.000 0.928 77 N CB 1.854 40.371 38.487 0.050 0.000 1.059 77 N HN 0.442 nan 8.380 nan 0.000 0.467 78 L N 1.838 123.113 121.223 0.088 0.000 2.275 78 L HA 0.279 4.617 4.340 -0.002 0.000 0.288 78 L C 0.233 177.167 176.870 0.106 0.000 1.046 78 L CA -0.265 54.647 54.840 0.119 0.000 0.805 78 L CB 0.741 42.884 42.059 0.140 0.000 1.193 78 L HN 0.496 nan 8.230 nan 0.000 0.426 79 E N 4.236 124.500 120.200 0.108 0.000 2.145 79 E HA 0.503 4.852 4.350 -0.002 0.000 0.270 79 E C -1.673 174.958 176.600 0.051 0.000 0.906 79 E CA -0.753 55.687 56.400 0.066 0.000 0.761 79 E CB 1.447 31.173 29.700 0.043 0.000 1.116 79 E HN 0.524 nan 8.360 nan 0.000 0.408 80 V N 6.633 126.553 119.914 0.009 0.000 2.370 80 V HA 0.379 4.498 4.120 -0.002 0.000 0.283 80 V C 0.047 176.046 176.094 -0.159 0.000 1.023 80 V CA -0.565 61.668 62.300 -0.112 0.000 0.857 80 V CB 1.100 32.908 31.823 -0.025 0.000 0.985 80 V HN 0.677 nan 8.190 nan 0.000 0.443 81 I N 5.924 126.335 120.570 -0.265 0.000 2.378 81 I HA 0.439 4.608 4.170 -0.002 0.000 0.291 81 I C -0.846 175.155 176.117 -0.193 0.000 0.992 81 I CA -0.668 60.527 61.300 -0.174 0.000 1.154 81 I CB 1.854 39.777 38.000 -0.128 0.000 1.315 81 I HN 0.423 nan 8.210 nan 0.000 0.448 82 L N 6.495 127.655 121.223 -0.105 0.000 2.319 82 L HA 0.407 4.746 4.340 -0.002 0.000 0.281 82 L C 0.149 177.013 176.870 -0.011 0.000 1.005 82 L CA 0.083 54.884 54.840 -0.064 0.000 0.828 82 L CB 0.782 42.813 42.059 -0.046 0.000 1.227 82 L HN 0.643 nan 8.230 nan 0.000 0.415 83 E N 4.192 124.395 120.200 0.005 0.000 2.297 83 E HA -0.229 4.120 4.350 -0.002 0.000 0.228 83 E C 1.009 177.617 176.600 0.014 0.000 1.213 83 E CA 0.860 57.278 56.400 0.030 0.000 0.712 83 E CB -1.372 28.375 29.700 0.078 0.000 1.202 83 E HN 1.288 nan 8.360 nan 0.000 0.376 84 G N -0.645 108.151 108.800 -0.007 0.000 2.162 84 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.260 84 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.260 84 G C -0.083 174.813 174.900 -0.007 0.000 0.976 84 G CA 0.668 45.763 45.100 -0.008 0.000 0.655 84 G HN 0.273 nan 8.290 nan 0.000 0.533 85 E N 0.211 120.407 120.200 -0.007 0.000 2.288 85 E HA 0.382 4.731 4.350 -0.002 0.000 0.268 85 E C -1.205 175.388 176.600 -0.012 0.000 0.885 85 E CA -0.900 55.499 56.400 -0.001 0.000 0.767 85 E CB 1.558 31.267 29.700 0.015 0.000 1.220 85 E HN 0.133 nan 8.360 nan 0.000 0.427 86 D N 1.789 122.186 120.400 -0.006 0.000 2.339 86 D HA 0.090 4.729 4.640 -0.002 0.000 0.256 86 D C 0.403 176.703 176.300 0.001 0.000 1.214 86 D CA -0.144 53.851 54.000 -0.008 0.000 0.877 86 D CB 0.675 41.476 40.800 0.002 0.000 1.111 86 D HN 0.226 nan 8.370 nan 0.000 0.478 87 V N 1.260 121.167 119.914 -0.011 0.000 2.988 87 V HA 0.170 4.289 4.120 -0.002 0.000 0.356 87 V C 1.517 177.611 176.094 -0.000 0.000 1.380 87 V CA -0.364 61.934 62.300 -0.003 0.000 1.184 87 V CB 0.034 31.846 31.823 -0.020 0.000 1.204 87 V HN 0.306 nan 8.190 nan 0.000 0.530 88 S N 2.124 117.829 115.700 0.008 0.000 2.387 88 S HA -0.100 4.369 4.470 -0.002 0.000 0.230 88 S C 1.913 176.526 174.600 0.022 0.000 1.035 88 S CA 2.202 60.416 58.200 0.023 0.000 1.014 88 S CB -0.285 62.933 63.200 0.030 0.000 0.836 88 S HN 0.858 nan 8.310 nan 0.000 0.466 89 G N 0.536 109.347 108.800 0.018 0.000 2.510 89 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.212 89 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.212 89 G C 1.236 176.138 174.900 0.004 0.000 1.151 89 G CA 0.411 45.519 45.100 0.014 0.000 0.817 89 G HN 0.440 nan 8.290 nan 0.000 0.534 90 E N 1.170 121.374 120.200 0.007 0.000 2.085 90 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 90 E C 2.431 179.018 176.600 -0.022 0.000 0.994 90 E CA 1.168 57.567 56.400 -0.002 0.000 0.801 90 E CB -0.409 29.292 29.700 0.003 0.000 0.743 90 E HN 0.619 nan 8.360 nan 0.000 0.453 91 I N -2.061 118.498 120.570 -0.018 0.000 3.083 91 I HA 0.006 4.175 4.170 -0.002 0.000 0.273 91 I C 0.812 176.923 176.117 -0.009 0.000 1.297 91 I CA 0.701 61.993 61.300 -0.013 0.000 1.452 91 I CB 0.010 38.018 38.000 0.014 0.000 1.078 91 I HN -0.133 nan 8.210 nan 0.000 0.484 92 R N 2.211 122.701 120.500 -0.017 0.000 2.586 92 R HA 0.241 4.579 4.340 -0.002 0.000 0.306 92 R C 0.313 176.580 176.300 -0.056 0.000 1.079 92 R CA 0.161 56.242 56.100 -0.031 0.000 1.083 92 R CB -0.696 29.586 30.300 -0.030 0.000 1.306 92 R HN 0.501 nan 8.270 nan 0.000 0.567 93 T N -3.042 111.483 114.554 -0.049 0.000 2.928 93 T HA 0.167 4.515 4.350 -0.002 0.000 0.284 93 T C 1.141 175.810 174.700 -0.053 0.000 1.008 93 T CA -0.711 61.353 62.100 -0.059 0.000 1.057 93 T CB 2.384 71.228 68.868 -0.039 0.000 1.018 93 T HN -0.110 nan 8.240 nan 0.000 0.493 94 Q N 0.582 120.347 119.800 -0.059 0.000 2.124 94 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 94 Q C 1.783 177.762 176.000 -0.034 0.000 0.977 94 Q CA 1.835 57.608 55.803 -0.049 0.000 0.850 94 Q CB -0.302 28.407 28.738 -0.049 0.000 0.901 94 Q HN 0.856 nan 8.270 nan 0.000 0.429 95 E N -0.580 119.603 120.200 -0.028 0.000 2.070 95 E HA -0.164 4.185 4.350 -0.002 0.000 0.197 95 E C 2.059 178.647 176.600 -0.020 0.000 1.004 95 E CA 1.701 58.089 56.400 -0.019 0.000 0.805 95 E CB -0.271 29.422 29.700 -0.012 0.000 0.744 95 E HN 0.138 nan 8.360 nan 0.000 0.451 96 V N 0.731 120.630 119.914 -0.025 0.000 2.453 96 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 96 V C 2.167 178.255 176.094 -0.011 0.000 1.048 96 V CA 1.507 63.794 62.300 -0.022 0.000 1.049 96 V CB -0.797 31.008 31.823 -0.030 0.000 0.672 96 V HN 0.349 nan 8.190 nan 0.000 0.457 97 A N 0.384 123.193 122.820 -0.019 0.000 1.883 97 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 97 A C 2.203 179.773 177.584 -0.024 0.000 1.186 97 A CA 2.323 54.347 52.037 -0.021 0.000 0.624 97 A CB -0.885 18.095 19.000 -0.034 0.000 0.822 97 A HN 0.637 nan 8.150 nan 0.000 0.444 98 N N -0.159 118.525 118.700 -0.026 0.000 2.084 98 N HA -0.120 4.619 4.740 -0.002 0.000 0.190 98 N C 1.959 177.458 175.510 -0.017 0.000 1.030 98 N CA 1.196 54.230 53.050 -0.027 0.000 0.849 98 N CB -0.197 38.275 38.487 -0.025 0.000 1.012 98 N HN 0.391 nan 8.380 nan 0.000 0.423 99 A N 0.927 123.746 122.820 -0.003 0.000 1.930 99 A HA 0.027 4.345 4.320 -0.002 0.000 0.217 99 A C 2.339 179.943 177.584 0.033 0.000 1.175 99 A CA 1.581 53.628 52.037 0.018 0.000 0.627 99 A CB -0.809 18.203 19.000 0.021 0.000 0.815 99 A HN 0.489 nan 8.150 nan 0.000 0.443 100 A N -0.816 122.022 122.820 0.030 0.000 1.902 100 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 100 A C 2.481 180.070 177.584 0.008 0.000 1.181 100 A CA 2.186 54.260 52.037 0.062 0.000 0.623 100 A CB -0.907 18.133 19.000 0.067 0.000 0.818 100 A HN 0.536 nan 8.150 nan 0.000 0.443 101 S N -1.031 114.643 115.700 -0.044 0.000 2.383 101 S HA -0.184 4.285 4.470 -0.002 0.000 0.227 101 S C 2.153 176.687 174.600 -0.110 0.000 1.026 101 S CA 1.544 59.683 58.200 -0.102 0.000 0.981 101 S CB -0.325 62.820 63.200 -0.092 0.000 0.818 101 S HN 0.680 nan 8.310 nan 0.000 0.472 102 Q N 0.054 119.814 119.800 -0.067 0.000 2.050 102 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 102 Q C 2.255 178.205 176.000 -0.083 0.000 0.980 102 Q CA 1.769 57.522 55.803 -0.083 0.000 0.840 102 Q CB -0.247 28.485 28.738 -0.010 0.000 0.898 102 Q HN 0.425 nan 8.270 nan 0.000 0.424 103 V N 0.788 120.738 119.914 0.060 0.000 2.515 103 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 103 V C 2.125 178.323 176.094 0.173 0.000 1.058 103 V CA 1.611 64.036 62.300 0.208 0.000 1.064 103 V CB -0.788 31.169 31.823 0.223 0.000 0.675 103 V HN 0.379 nan 8.190 nan 0.000 0.461 104 A N -0.047 122.797 122.820 0.040 0.000 2.121 104 A HA 0.027 4.345 4.320 -0.002 0.000 0.218 104 A C 2.284 179.789 177.584 -0.132 0.000 1.154 104 A CA 1.490 53.479 52.037 -0.081 0.000 0.679 104 A CB -0.467 18.234 19.000 -0.498 0.000 0.795 104 A HN 0.555 nan 8.150 nan 0.000 0.458 105 A N -1.059 121.616 122.820 -0.242 0.000 2.168 105 A HA 0.267 4.586 4.320 -0.002 0.000 0.215 105 A C 0.468 177.859 177.584 -0.322 0.000 1.152 105 A CA 0.021 51.857 52.037 -0.335 0.000 0.716 105 A CB -0.454 18.265 19.000 -0.468 0.000 0.794 105 A HN 0.404 nan 8.150 nan 0.000 0.465 106 F N -0.312 119.652 119.950 0.022 0.000 2.424 106 F HA 0.291 4.817 4.527 -0.002 0.000 0.356 106 F C -1.376 174.446 175.800 0.037 0.000 1.110 106 F CA -2.151 55.867 58.000 0.029 0.000 1.161 106 F CB 1.070 40.093 39.000 0.038 0.000 1.115 106 F HN 0.018 nan 8.300 nan 0.000 0.507 107 P HA -0.204 nan 4.420 nan 0.000 0.215 107 P C 1.309 178.678 177.300 0.116 0.000 1.157 107 P CA 1.877 65.050 63.100 0.122 0.000 0.874 107 P CB 0.131 31.887 31.700 0.093 0.000 0.790 108 R N -0.822 119.749 120.500 0.119 0.000 2.148 108 R HA -0.038 4.301 4.340 -0.002 0.000 0.227 108 R C 2.095 178.445 176.300 0.084 0.000 1.103 108 R CA 0.903 57.048 56.100 0.075 0.000 0.983 108 R CB -1.027 29.298 30.300 0.041 0.000 0.874 108 R HN 0.144 nan 8.270 nan 0.000 0.451 109 V N 1.051 121.049 119.914 0.141 0.000 2.270 109 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 109 V C 2.311 178.486 176.094 0.135 0.000 1.043 109 V CA 1.662 64.050 62.300 0.148 0.000 1.014 109 V CB -0.446 31.526 31.823 0.248 0.000 0.645 109 V HN 0.290 nan 8.190 nan 0.000 0.447 110 R N -0.006 120.599 120.500 0.175 0.000 2.091 110 R HA -0.236 4.103 4.340 -0.002 0.000 0.238 110 R C 2.341 178.685 176.300 0.074 0.000 1.136 110 R CA 1.806 58.008 56.100 0.169 0.000 0.959 110 R CB -0.410 29.986 30.300 0.160 0.000 0.856 110 R HN 0.509 nan 8.270 nan 0.000 0.437 111 E N 1.242 121.476 120.200 0.057 0.000 2.085 111 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 111 E C 1.723 178.326 176.600 0.004 0.000 0.994 111 E CA 1.817 58.231 56.400 0.024 0.000 0.801 111 E CB -0.221 29.493 29.700 0.024 0.000 0.743 111 E HN 0.340 nan 8.360 nan 0.000 0.453 112 A N -0.168 122.658 122.820 0.009 0.000 2.172 112 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 112 A C 1.951 179.517 177.584 -0.030 0.000 1.154 112 A CA 1.042 53.072 52.037 -0.011 0.000 0.701 112 A CB -0.340 18.657 19.000 -0.004 0.000 0.789 112 A HN 0.346 nan 8.150 nan 0.000 0.465 113 L N -1.132 120.065 121.223 -0.044 0.000 2.616 113 L HA 0.182 4.521 4.340 -0.002 0.000 0.229 113 L C 1.867 178.687 176.870 -0.085 0.000 1.110 113 L CA -0.124 54.661 54.840 -0.092 0.000 0.884 113 L CB -0.124 41.808 42.059 -0.212 0.000 1.115 113 L HN 0.297 nan 8.230 nan 0.000 0.481 114 L N 0.557 121.744 121.223 -0.060 0.000 2.012 114 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 114 L C 3.440 180.270 176.870 -0.067 0.000 1.073 114 L CA 1.929 56.723 54.840 -0.077 0.000 0.748 114 L CB -0.822 41.199 42.059 -0.064 0.000 0.891 114 L HN 0.372 nan 8.230 nan 0.000 0.431 115 R N 0.461 120.940 120.500 -0.035 0.000 2.073 115 R HA -0.202 4.137 4.340 -0.002 0.000 0.234 115 R C 2.216 178.532 176.300 0.027 0.000 1.134 115 R CA 1.855 57.950 56.100 -0.009 0.000 0.952 115 R CB -1.390 28.906 30.300 -0.007 0.000 0.850 115 R HN 0.384 nan 8.270 nan 0.000 0.433 116 R N 0.290 120.810 120.500 0.033 0.000 2.083 116 R HA -0.212 4.127 4.340 -0.002 0.000 0.237 116 R C 2.611 179.033 176.300 0.204 0.000 1.137 116 R CA 2.268 58.431 56.100 0.105 0.000 0.951 116 R CB -0.274 30.079 30.300 0.088 0.000 0.851 116 R HN 0.726 nan 8.270 nan 0.000 0.434 117 Q N -0.265 119.569 119.800 0.057 0.000 2.046 117 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 117 Q C 2.216 178.342 176.000 0.210 0.000 0.975 117 Q CA 1.618 57.425 55.803 0.008 0.000 0.836 117 Q CB -0.113 28.527 28.738 -0.164 0.000 0.896 117 Q HN 0.344 nan 8.270 nan 0.000 0.428 118 R N 0.367 120.916 120.500 0.082 0.000 2.193 118 R HA -0.042 4.296 4.340 -0.002 0.000 0.229 118 R C 1.992 178.462 176.300 0.284 0.000 1.110 118 R CA 0.889 57.100 56.100 0.184 0.000 0.988 118 R CB -0.212 30.087 30.300 -0.000 0.000 0.871 118 R HN 0.185 nan 8.270 nan 0.000 0.458 119 A N -0.073 122.880 122.820 0.222 0.000 2.209 119 A HA -0.050 4.269 4.320 -0.002 0.000 0.212 119 A C 1.338 178.980 177.584 0.096 0.000 1.158 119 A CA 0.630 52.740 52.037 0.121 0.000 0.742 119 A CB -0.313 18.715 19.000 0.048 0.000 0.790 119 A HN 0.186 nan 8.150 nan 0.000 0.472 120 F N -0.060 119.921 119.950 0.051 0.000 2.661 120 F HA 0.102 4.628 4.527 -0.002 0.000 0.298 120 F C 1.476 177.251 175.800 -0.042 0.000 1.137 120 F CA 0.441 58.441 58.000 -0.001 0.000 1.454 120 F CB 0.119 39.139 39.000 0.034 0.000 1.103 120 F HN 0.076 nan 8.300 nan 0.000 0.577 121 R N 2.137 122.734 120.500 0.162 0.000 2.351 121 R HA 0.087 4.426 4.340 -0.002 0.000 0.321 121 R C -0.749 175.516 176.300 -0.058 0.000 1.182 121 R CA 0.398 56.488 56.100 -0.015 0.000 1.011 121 R CB -0.234 30.062 30.300 -0.006 0.000 1.048 121 R HN 0.070 nan 8.270 nan 0.000 0.490 122 E N 3.971 124.109 120.200 -0.102 0.000 2.367 122 E HA 0.234 4.583 4.350 -0.002 0.000 0.273 122 E C -0.207 176.352 176.600 -0.068 0.000 0.903 122 E CA -1.008 55.322 56.400 -0.118 0.000 0.764 122 E CB 1.970 31.531 29.700 -0.232 0.000 1.252 122 E HN 0.464 nan 8.360 nan 0.000 0.446 123 L N 3.114 124.293 121.223 -0.073 0.000 2.483 123 L HA 0.050 4.389 4.340 -0.002 0.000 0.275 123 L C -0.860 176.014 176.870 0.008 0.000 1.220 123 L CA -0.826 53.953 54.840 -0.102 0.000 0.833 123 L CB 0.090 42.103 42.059 -0.076 0.000 1.102 123 L HN 0.362 nan 8.230 nan 0.000 0.490 124 P HA 0.043 nan 4.420 nan 0.000 0.222 124 P C 0.397 177.227 177.300 -0.784 0.000 1.153 124 P CA 0.767 63.669 63.100 -0.331 0.000 0.798 124 P CB 0.566 32.143 31.700 -0.205 0.000 0.796 125 G N -0.729 107.415 108.800 -1.092 0.000 2.466 125 G HA2 0.479 4.438 3.960 -0.002 0.000 0.291 125 G HA3 0.479 4.438 3.960 -0.002 0.000 0.291 125 G C -2.685 171.749 174.900 -0.776 0.000 1.460 125 G CA -0.489 43.583 45.100 -1.713 0.000 0.791 125 G HN 0.203 nan 8.290 nan 0.000 0.505 126 L N 0.162 121.135 121.223 -0.416 0.000 2.401 126 L HA 0.790 5.128 4.340 -0.002 0.000 0.266 126 L C -1.123 175.891 176.870 0.240 0.000 0.991 126 L CA -0.934 53.929 54.840 0.037 0.000 0.818 126 L CB 1.913 43.915 42.059 -0.095 0.000 1.321 126 L HN 0.444 nan 8.230 nan 0.000 0.413 127 I N 4.546 125.267 120.570 0.251 0.000 2.328 127 I HA 0.571 4.740 4.170 -0.002 0.000 0.287 127 I C 0.153 176.323 176.117 0.089 0.000 1.012 127 I CA -0.527 60.882 61.300 0.181 0.000 1.195 127 I CB 0.847 38.934 38.000 0.145 0.000 1.350 127 I HN 0.749 nan 8.210 nan 0.000 0.464 128 A N 5.389 128.245 122.820 0.059 0.000 2.288 128 A HA 0.503 4.822 4.320 -0.002 0.000 0.320 128 A C -0.435 177.182 177.584 0.054 0.000 1.217 128 A CA -0.554 51.519 52.037 0.060 0.000 0.840 128 A CB 0.855 19.934 19.000 0.131 0.000 1.179 128 A HN 0.642 nan 8.150 nan 0.000 0.504 129 D N 1.805 122.214 120.400 0.016 0.000 2.233 129 D HA 0.644 5.283 4.640 -0.002 0.000 0.240 129 D C 0.379 176.676 176.300 -0.005 0.000 1.074 129 D CA 0.794 54.792 54.000 -0.003 0.000 0.838 129 D CB 1.380 42.170 40.800 -0.018 0.000 1.124 129 D HN 0.805 nan 8.370 nan 0.000 0.475 130 G N 3.300 112.096 108.800 -0.007 0.000 2.450 130 G HA2 0.123 4.082 3.960 -0.002 0.000 0.273 130 G HA3 0.123 4.082 3.960 -0.002 0.000 0.273 130 G C 0.159 175.042 174.900 -0.028 0.000 1.221 130 G CA -0.392 44.705 45.100 -0.005 0.000 0.900 130 G HN 0.308 nan 8.290 nan 0.000 0.483 131 R N -0.220 120.270 120.500 -0.017 0.000 2.276 131 R HA 0.199 4.538 4.340 -0.002 0.000 0.195 131 R C 0.534 176.859 176.300 0.042 0.000 0.908 131 R CA 1.312 57.404 56.100 -0.013 0.000 1.083 131 R CB 0.310 30.572 30.300 -0.062 0.000 1.182 131 R HN 0.645 nan 8.270 nan 0.000 0.608 132 D N -0.297 120.121 120.400 0.030 0.000 2.623 132 D HA 0.057 4.696 4.640 -0.002 0.000 0.252 132 D C 1.166 177.496 176.300 0.051 0.000 1.294 132 D CA -0.087 53.938 54.000 0.042 0.000 0.824 132 D CB 0.325 41.131 40.800 0.011 0.000 1.070 132 D HN -0.169 nan 8.370 nan 0.000 0.487 133 M N 0.641 120.292 119.600 0.085 0.000 2.117 133 M HA 0.079 4.558 4.480 -0.002 0.000 0.262 133 M C 2.114 178.523 176.300 0.182 0.000 1.065 133 M CA 1.625 57.012 55.300 0.146 0.000 1.114 133 M CB -1.306 31.416 32.600 0.203 0.000 1.361 133 M HN 0.285 nan 8.290 nan 0.000 0.408 134 G N -0.602 108.293 108.800 0.157 0.000 2.712 134 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.212 134 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.212 134 G C 1.503 176.467 174.900 0.107 0.000 1.142 134 G CA 1.116 46.307 45.100 0.152 0.000 0.789 134 G HN 0.560 nan 8.290 nan 0.000 0.535 135 T N -3.010 111.593 114.554 0.081 0.000 3.034 135 T HA 0.219 4.567 4.350 -0.002 0.000 0.248 135 T C 1.850 176.565 174.700 0.025 0.000 1.040 135 T CA 0.915 63.043 62.100 0.047 0.000 1.107 135 T CB 0.487 69.376 68.868 0.036 0.000 0.932 135 T HN -0.036 nan 8.240 nan 0.000 0.474 136 V N 0.325 120.245 119.914 0.010 0.000 3.029 136 V HA 0.172 4.291 4.120 -0.002 0.000 0.230 136 V C 2.591 178.633 176.094 -0.087 0.000 1.254 136 V CA 0.278 62.563 62.300 -0.025 0.000 1.276 136 V CB 0.295 32.104 31.823 -0.024 0.000 1.080 136 V HN 0.247 nan 8.190 nan 0.000 0.495 137 V N -0.406 119.415 119.914 -0.155 0.000 2.261 137 V HA -0.100 4.018 4.120 -0.002 0.000 0.246 137 V C 0.968 176.693 176.094 -0.615 0.000 1.047 137 V CA 1.911 63.953 62.300 -0.431 0.000 1.015 137 V CB -0.478 31.011 31.823 -0.557 0.000 0.642 137 V HN 0.498 nan 8.190 nan 0.000 0.446 138 F N 0.751 120.720 119.950 0.031 0.000 2.523 138 F HA 0.393 4.918 4.527 -0.002 0.000 0.322 138 F C -1.413 174.411 175.800 0.040 0.000 1.361 138 F CA -2.574 55.447 58.000 0.035 0.000 1.151 138 F CB 0.468 39.493 39.000 0.041 0.000 1.391 138 F HN 0.090 nan 8.300 nan 0.000 0.566 139 P HA -0.182 nan 4.420 nan 0.000 0.221 139 P C 0.797 178.163 177.300 0.110 0.000 1.145 139 P CA 1.494 64.657 63.100 0.104 0.000 0.795 139 P CB 0.233 31.968 31.700 0.058 0.000 0.775 140 D N -0.307 120.169 120.400 0.128 0.000 2.340 140 D HA 0.080 4.719 4.640 -0.002 0.000 0.220 140 D C 0.580 176.943 176.300 0.105 0.000 1.039 140 D CA -0.310 53.751 54.000 0.102 0.000 0.866 140 D CB -0.877 39.976 40.800 0.088 0.000 0.913 140 D HN 0.022 nan 8.370 nan 0.000 0.523 141 A N 2.572 125.474 122.820 0.136 0.000 2.573 141 A HA 0.107 4.426 4.320 -0.002 0.000 0.250 141 A C -0.792 176.852 177.584 0.099 0.000 1.049 141 A CA -0.568 51.537 52.037 0.113 0.000 0.767 141 A CB 0.205 19.290 19.000 0.141 0.000 0.965 141 A HN 0.147 nan 8.150 nan 0.000 0.514 142 P HA -0.025 nan 4.420 nan 0.000 0.221 142 P C 0.049 177.400 177.300 0.085 0.000 1.150 142 P CA 1.034 64.179 63.100 0.075 0.000 0.800 142 P CB 0.067 31.809 31.700 0.069 0.000 0.787 143 V N 0.790 120.777 119.914 0.121 0.000 2.525 143 V HA 0.301 4.419 4.120 -0.002 0.000 0.299 143 V C -0.157 176.055 176.094 0.198 0.000 1.034 143 V CA -0.625 61.777 62.300 0.171 0.000 0.863 143 V CB 2.275 34.182 31.823 0.140 0.000 0.999 143 V HN -0.081 nan 8.190 nan 0.000 0.423 144 K N 5.830 126.372 120.400 0.237 0.000 2.426 144 K HA 0.748 5.067 4.320 -0.002 0.000 0.254 144 K C -1.339 175.340 176.600 0.131 0.000 0.936 144 K CA -0.541 55.849 56.287 0.172 0.000 0.801 144 K CB 2.740 35.330 32.500 0.148 0.000 1.139 144 K HN 0.507 nan 8.250 nan 0.000 0.424 145 I N 2.400 123.028 120.570 0.097 0.000 2.569 145 I HA 0.384 4.553 4.170 -0.002 0.000 0.296 145 I C -1.104 175.074 176.117 0.101 0.000 1.028 145 I CA -0.984 60.336 61.300 0.034 0.000 1.082 145 I CB 1.527 39.522 38.000 -0.009 0.000 1.264 145 I HN 0.500 nan 8.210 nan 0.000 0.429 146 F N 7.019 126.932 119.950 -0.061 0.000 2.366 146 F HA 0.461 4.989 4.527 0.000 0.000 0.366 146 F C -0.888 174.883 175.800 -0.048 0.000 1.096 146 F CA -0.781 57.194 58.000 -0.042 0.000 1.060 146 F CB 1.078 40.054 39.000 -0.040 0.000 1.282 146 F HN 0.223 nan 8.300 nan 0.000 0.450 147 L N 6.182 127.216 121.223 -0.315 0.000 2.278 147 L HA 0.433 4.772 4.340 -0.002 0.000 0.287 147 L C -0.816 175.866 176.870 -0.313 0.000 1.072 147 L CA 0.453 55.158 54.840 -0.225 0.000 0.819 147 L CB 0.371 42.325 42.059 -0.175 0.000 1.176 147 L HN 0.613 nan 8.230 nan 0.000 0.435 148 D N 3.648 123.968 120.400 -0.134 0.000 2.559 148 D HA 0.889 5.528 4.640 -0.002 0.000 0.250 148 D C -1.689 174.597 176.300 -0.023 0.000 1.135 148 D CA -0.003 53.950 54.000 -0.079 0.000 0.955 148 D CB 2.364 43.217 40.800 0.088 0.000 1.442 148 D HN 0.770 nan 8.370 nan 0.000 0.471 149 A N 0.227 123.043 122.820 -0.007 0.000 2.597 149 A HA 0.573 4.892 4.320 -0.002 0.000 0.292 149 A C -0.660 176.937 177.584 0.020 0.000 1.057 149 A CA -0.274 51.767 52.037 0.006 0.000 0.674 149 A CB 0.691 19.689 19.000 -0.004 0.000 1.278 149 A HN 0.704 nan 8.150 nan 0.000 0.416 150 S N 0.769 116.488 115.700 0.031 0.000 2.563 150 S HA 0.273 4.741 4.470 -0.002 0.000 0.284 150 S C 1.369 175.994 174.600 0.042 0.000 1.331 150 S CA 0.378 58.602 58.200 0.040 0.000 1.047 150 S CB 0.719 63.949 63.200 0.051 0.000 0.859 150 S HN 2.030 nan 8.310 nan 0.000 0.514 151 S N 1.702 117.422 115.700 0.034 0.000 2.400 151 S HA -0.119 4.350 4.470 -0.002 0.000 0.232 151 S C 1.949 176.575 174.600 0.045 0.000 1.025 151 S CA 1.130 59.341 58.200 0.018 0.000 0.993 151 S CB -1.529 61.670 63.200 -0.002 0.000 0.808 151 S HN 1.094 nan 8.310 nan 0.000 0.478 152 E N 1.775 122.036 120.200 0.101 0.000 2.077 152 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 152 E C 1.827 178.595 176.600 0.280 0.000 0.989 152 E CA 1.590 58.128 56.400 0.230 0.000 0.800 152 E CB -1.162 28.678 29.700 0.233 0.000 0.746 152 E HN 0.785 nan 8.360 nan 0.000 0.452 153 E N 0.332 120.638 120.200 0.178 0.000 2.072 153 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 153 E C 2.232 178.916 176.600 0.140 0.000 0.985 153 E CA 1.391 57.888 56.400 0.161 0.000 0.801 153 E CB -0.156 29.592 29.700 0.080 0.000 0.750 153 E HN 0.511 nan 8.360 nan 0.000 0.452 154 R N -0.187 120.364 120.500 0.086 0.000 2.120 154 R HA -0.016 4.323 4.340 -0.002 0.000 0.234 154 R C 2.300 178.639 176.300 0.065 0.000 1.123 154 R CA 1.109 57.238 56.100 0.048 0.000 0.975 154 R CB -0.314 29.990 30.300 0.007 0.000 0.866 154 R HN 0.236 nan 8.270 nan 0.000 0.446 155 A N -0.023 122.844 122.820 0.078 0.000 1.929 155 A HA -0.175 4.143 4.320 -0.002 0.000 0.216 155 A C 1.862 179.584 177.584 0.230 0.000 1.176 155 A CA 1.227 53.279 52.037 0.026 0.000 0.628 155 A CB -0.643 18.215 19.000 -0.235 0.000 0.816 155 A HN 0.431 nan 8.150 nan 0.000 0.444 156 H N -0.734 118.514 119.070 0.295 0.000 2.387 156 H HA -0.047 4.508 4.556 -0.002 0.000 0.299 156 H C 2.419 177.828 175.328 0.134 0.000 1.090 156 H CA 1.188 57.409 56.048 0.289 0.000 1.332 156 H CB 0.092 29.974 29.762 0.199 0.000 1.386 156 H HN 0.409 nan 8.280 nan 0.000 0.516 157 R N 0.070 120.683 120.500 0.188 0.000 2.075 157 R HA -0.113 4.225 4.340 -0.002 0.000 0.232 157 R C 2.576 178.925 176.300 0.081 0.000 1.126 157 R CA 1.294 57.434 56.100 0.067 0.000 0.963 157 R CB -0.163 30.151 30.300 0.024 0.000 0.858 157 R HN 0.296 nan 8.270 nan 0.000 0.435 158 R N 0.898 121.448 120.500 0.083 0.000 2.096 158 R HA -0.122 4.216 4.340 -0.002 0.000 0.235 158 R C 2.297 178.644 176.300 0.078 0.000 1.127 158 R CA 1.560 57.692 56.100 0.052 0.000 0.968 158 R CB -0.161 30.149 30.300 0.018 0.000 0.861 158 R HN 0.189 nan 8.270 nan 0.000 0.440 159 M N 0.470 120.152 119.600 0.136 0.000 2.117 159 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 159 M C 1.810 178.197 176.300 0.145 0.000 1.065 159 M CA 1.654 57.046 55.300 0.153 0.000 1.114 159 M CB -0.007 32.731 32.600 0.231 0.000 1.361 159 M HN 0.243 nan 8.290 nan 0.000 0.408 160 L N 0.203 121.521 121.223 0.159 0.000 2.093 160 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 160 L C 3.158 180.079 176.870 0.085 0.000 1.085 160 L CA 1.767 56.676 54.840 0.116 0.000 0.755 160 L CB -1.318 40.792 42.059 0.085 0.000 0.904 160 L HN 0.521 nan 8.230 nan 0.000 0.435 161 Q N 0.335 120.178 119.800 0.072 0.000 2.084 161 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 161 Q C 2.100 178.149 176.000 0.081 0.000 0.978 161 Q CA 1.822 57.660 55.803 0.057 0.000 0.844 161 Q CB -0.952 27.806 28.738 0.033 0.000 0.898 161 Q HN 0.573 nan 8.270 nan 0.000 0.426 162 L N -0.134 121.141 121.223 0.088 0.000 2.109 162 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 162 L C 2.958 179.954 176.870 0.210 0.000 1.086 162 L CA 1.476 56.398 54.840 0.137 0.000 0.760 162 L CB -0.297 41.822 42.059 0.099 0.000 0.910 162 L HN 0.517 nan 8.230 nan 0.000 0.437 163 Q N -0.254 119.633 119.800 0.144 0.000 2.119 163 Q HA -0.260 4.079 4.340 -0.002 0.000 0.201 163 Q C 2.062 178.122 176.000 0.099 0.000 0.972 163 Q CA 1.544 57.417 55.803 0.118 0.000 0.847 163 Q CB -0.128 28.666 28.738 0.093 0.000 0.903 163 Q HN 0.493 nan 8.270 nan 0.000 0.433 164 E N 1.511 121.769 120.200 0.097 0.000 2.153 164 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 164 E C 1.049 177.704 176.600 0.091 0.000 0.988 164 E CA 0.958 57.404 56.400 0.076 0.000 0.811 164 E CB 0.165 29.904 29.700 0.066 0.000 0.746 164 E HN 0.192 nan 8.360 nan 0.000 0.466 165 K N -0.664 119.832 120.400 0.161 0.000 2.417 165 K HA 0.118 4.437 4.320 -0.002 0.000 0.196 165 K C 0.578 177.227 176.600 0.082 0.000 1.023 165 K CA 0.428 56.843 56.287 0.214 0.000 1.122 165 K CB 0.688 33.435 32.500 0.412 0.000 0.850 165 K HN 0.282 nan 8.250 nan 0.000 0.521 166 G N 1.692 110.502 108.800 0.017 0.000 2.212 166 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.255 166 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.255 166 G C -0.457 174.218 174.900 -0.375 0.000 1.062 166 G CA -0.348 44.649 45.100 -0.173 0.000 0.815 166 G HN 0.202 nan 8.290 nan 0.000 0.497 167 F N 1.413 121.374 119.950 0.018 0.000 2.467 167 F HA 0.610 5.136 4.527 -0.002 0.000 0.336 167 F C 0.958 176.770 175.800 0.020 0.000 1.123 167 F CA -0.441 57.569 58.000 0.017 0.000 0.964 167 F CB 1.931 40.941 39.000 0.017 0.000 1.136 167 F HN 0.296 nan 8.300 nan 0.000 0.447 168 S N 2.616 118.406 115.700 0.150 0.000 2.576 168 S HA 0.751 5.220 4.470 -0.002 0.000 0.276 168 S C -0.541 174.128 174.600 0.115 0.000 1.339 168 S CA -0.475 57.786 58.200 0.102 0.000 1.039 168 S CB 1.204 64.442 63.200 0.062 0.000 0.902 168 S HN 0.913 nan 8.310 nan 0.000 0.516 169 V N -0.448 119.520 119.914 0.089 0.000 3.036 169 V HA 0.557 4.675 4.120 -0.002 0.000 0.288 169 V C -1.374 174.763 176.094 0.072 0.000 1.407 169 V CA -1.215 61.131 62.300 0.076 0.000 0.983 169 V CB 1.395 33.266 31.823 0.079 0.000 1.128 169 V HN 1.091 nan 8.190 nan 0.000 0.439 170 N N 2.560 121.295 118.700 0.058 0.000 2.400 170 N HA 0.342 5.081 4.740 -0.002 0.000 0.288 170 N C 0.361 175.925 175.510 0.090 0.000 1.024 170 N CA -0.688 52.407 53.050 0.076 0.000 0.894 170 N CB 2.435 40.955 38.487 0.054 0.000 1.173 170 N HN 0.751 nan 8.380 nan 0.000 0.487 171 F N 2.288 122.221 119.950 -0.028 0.000 2.063 171 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 171 F C 1.738 177.520 175.800 -0.030 0.000 1.109 171 F CA 2.050 60.024 58.000 -0.043 0.000 1.212 171 F CB -0.012 38.939 39.000 -0.083 0.000 0.973 171 F HN 0.576 nan 8.300 nan 0.000 0.480 172 E N -0.034 120.184 120.200 0.030 0.000 2.049 172 E HA -0.273 4.075 4.350 -0.002 0.000 0.198 172 E C 2.216 178.735 176.600 -0.136 0.000 1.007 172 E CA 1.762 58.123 56.400 -0.066 0.000 0.809 172 E CB -0.426 29.291 29.700 0.028 0.000 0.749 172 E HN 0.199 nan 8.360 nan 0.000 0.450 173 R N 0.544 120.995 120.500 -0.082 0.000 2.081 173 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 173 R C 2.112 178.341 176.300 -0.118 0.000 1.131 173 R CA 1.215 57.268 56.100 -0.078 0.000 0.960 173 R CB -0.628 29.650 30.300 -0.037 0.000 0.856 173 R HN 0.248 nan 8.270 nan 0.000 0.436 174 L N -0.111 121.019 121.223 -0.155 0.000 2.093 174 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 174 L C 2.208 178.932 176.870 -0.244 0.000 1.085 174 L CA 0.842 55.579 54.840 -0.172 0.000 0.755 174 L CB -0.546 41.421 42.059 -0.154 0.000 0.904 174 L HN 0.226 nan 8.230 nan 0.000 0.435 175 L N 0.102 121.082 121.223 -0.406 0.000 2.093 175 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 175 L C 2.585 179.327 176.870 -0.213 0.000 1.085 175 L CA 1.890 56.490 54.840 -0.399 0.000 0.755 175 L CB -0.601 41.091 42.059 -0.611 0.000 0.904 175 L HN 0.123 nan 8.230 nan 0.000 0.435 176 A N -0.769 121.948 122.820 -0.172 0.000 1.898 176 A HA -0.193 4.125 4.320 -0.002 0.000 0.216 176 A C 2.159 179.690 177.584 -0.090 0.000 1.181 176 A CA 1.664 53.637 52.037 -0.106 0.000 0.620 176 A CB -0.591 18.360 19.000 -0.082 0.000 0.819 176 A HN 0.587 nan 8.150 nan 0.000 0.442 177 E N -0.258 119.885 120.200 -0.094 0.000 2.077 177 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 177 E C 1.877 178.431 176.600 -0.076 0.000 0.989 177 E CA 1.306 57.660 56.400 -0.076 0.000 0.800 177 E CB -0.300 29.356 29.700 -0.073 0.000 0.746 177 E HN 0.706 nan 8.360 nan 0.000 0.452 178 I N 1.098 121.614 120.570 -0.090 0.000 2.252 178 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 178 I C 2.205 178.281 176.117 -0.068 0.000 1.102 178 I CA 1.141 62.393 61.300 -0.079 0.000 1.385 178 I CB -0.179 37.769 38.000 -0.086 0.000 1.064 178 I HN 0.004 nan 8.210 nan 0.000 0.414 179 K N 0.466 120.823 120.400 -0.071 0.000 2.211 179 K HA -0.198 4.121 4.320 -0.002 0.000 0.203 179 K C 1.999 178.568 176.600 -0.050 0.000 1.050 179 K CA 1.064 57.318 56.287 -0.055 0.000 0.945 179 K CB -0.105 32.362 32.500 -0.054 0.000 0.732 179 K HN 0.371 nan 8.250 nan 0.000 0.451 180 E N 1.353 121.520 120.200 -0.055 0.000 2.107 180 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 180 E C 2.121 178.689 176.600 -0.055 0.000 0.982 180 E CA 0.819 57.188 56.400 -0.051 0.000 0.809 180 E CB 0.169 29.839 29.700 -0.049 0.000 0.756 180 E HN 0.122 nan 8.360 nan 0.000 0.459 181 R N 0.309 120.774 120.500 -0.058 0.000 2.075 181 R HA -0.092 4.246 4.340 -0.002 0.000 0.226 181 R C 1.797 178.059 176.300 -0.064 0.000 1.114 181 R CA 1.737 57.798 56.100 -0.064 0.000 0.972 181 R CB 0.068 30.329 30.300 -0.064 0.000 0.869 181 R HN 0.143 nan 8.270 nan 0.000 0.437 182 D N 0.657 121.024 120.400 -0.055 0.000 2.117 182 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 182 D C 1.306 177.582 176.300 -0.039 0.000 0.987 182 D CA 1.218 55.191 54.000 -0.044 0.000 0.829 182 D CB -0.292 40.489 40.800 -0.033 0.000 0.961 182 D HN 0.239 nan 8.370 nan 0.000 0.460 183 D N 0.440 120.816 120.400 -0.040 0.000 2.104 183 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 183 D C 2.049 178.320 176.300 -0.048 0.000 0.994 183 D CA 0.653 54.630 54.000 -0.038 0.000 0.830 183 D CB -0.226 40.552 40.800 -0.036 0.000 0.959 183 D HN 0.185 nan 8.370 nan 0.000 0.452 184 R N 0.621 121.085 120.500 -0.061 0.000 2.091 184 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 184 R C 1.289 177.537 176.300 -0.087 0.000 1.136 184 R CA 1.524 57.577 56.100 -0.078 0.000 0.959 184 R CB 0.059 30.305 30.300 -0.090 0.000 0.856 184 R HN 0.052 nan 8.270 nan 0.000 0.437 185 D N -0.246 120.105 120.400 -0.083 0.000 2.178 185 D HA -0.100 4.539 4.640 -0.002 0.000 0.202 185 D C 1.915 178.180 176.300 -0.058 0.000 0.974 185 D CA 1.062 55.010 54.000 -0.087 0.000 0.841 185 D CB -0.042 40.706 40.800 -0.087 0.000 0.953 185 D HN 0.285 nan 8.370 nan 0.000 0.478 186 R N 0.111 120.588 120.500 -0.038 0.000 2.127 186 R HA 0.099 4.438 4.340 -0.002 0.000 0.217 186 R C 1.310 177.592 176.300 -0.029 0.000 1.074 186 R CA 0.533 56.621 56.100 -0.020 0.000 0.991 186 R CB 0.126 30.423 30.300 -0.005 0.000 0.895 186 R HN 0.092 nan 8.270 nan 0.000 0.450 187 N N 1.215 119.891 118.700 -0.040 0.000 2.373 187 N HA -0.033 4.706 4.740 -0.002 0.000 0.181 187 N C 0.084 175.566 175.510 -0.047 0.000 1.082 187 N CA 0.213 53.240 53.050 -0.040 0.000 0.885 187 N CB 0.082 38.545 38.487 -0.038 0.000 0.977 187 N HN 0.262 nan 8.380 nan 0.000 0.462 188 R N 0.511 120.974 120.500 -0.062 0.000 2.756 188 R HA 0.283 4.622 4.340 -0.002 0.000 0.264 188 R C 0.920 177.190 176.300 -0.051 0.000 1.026 188 R CA 0.377 56.434 56.100 -0.072 0.000 1.121 188 R CB 0.383 30.622 30.300 -0.101 0.000 0.999 188 R HN -0.124 nan 8.270 nan 0.000 0.449 189 A N 3.189 125.983 122.820 -0.043 0.000 1.969 189 A HA 0.054 4.372 4.320 -0.002 0.000 0.218 189 A C 0.766 178.337 177.584 -0.021 0.000 1.169 189 A CA 0.734 52.756 52.037 -0.026 0.000 0.635 189 A CB 0.164 19.154 19.000 -0.015 0.000 0.810 189 A HN 0.435 nan 8.150 nan 0.000 0.445 190 V N -1.210 118.689 119.914 -0.025 0.000 2.483 190 V HA 0.590 4.709 4.120 -0.002 0.000 0.295 190 V C 0.879 176.958 176.094 -0.025 0.000 1.035 190 V CA -0.285 62.006 62.300 -0.015 0.000 0.896 190 V CB 0.690 32.515 31.823 0.002 0.000 0.986 190 V HN 1.159 nan 8.190 nan 0.000 0.447 191 A N 4.921 127.731 122.820 -0.017 0.000 2.596 191 A HA -0.107 4.212 4.320 -0.002 0.000 0.300 191 A C -1.350 176.216 177.584 -0.031 0.000 1.495 191 A CA 0.420 52.446 52.037 -0.019 0.000 0.769 191 A CB -1.759 17.232 19.000 -0.015 0.000 1.047 191 A HN 0.670 nan 8.150 nan 0.000 0.436 192 P HA 0.301 nan 4.420 nan 0.000 0.270 192 P C 0.122 177.419 177.300 -0.005 0.000 1.223 192 P CA -0.355 62.728 63.100 -0.029 0.000 0.785 192 P CB 0.626 32.310 31.700 -0.026 0.000 0.923 193 L N 3.665 124.892 121.223 0.006 0.000 2.485 193 L HA 0.335 4.674 4.340 -0.002 0.000 0.279 193 L C -0.517 176.410 176.870 0.095 0.000 1.124 193 L CA 0.097 54.980 54.840 0.071 0.000 0.888 193 L CB -0.506 41.593 42.059 0.067 0.000 1.217 193 L HN 0.190 nan 8.230 nan 0.000 0.464 194 V N 7.534 127.504 119.914 0.093 0.000 2.924 194 V HA 0.611 4.730 4.120 -0.002 0.000 0.300 194 V C -2.443 173.549 176.094 -0.169 0.000 1.227 194 V CA -1.256 61.007 62.300 -0.062 0.000 0.954 194 V CB 2.751 34.531 31.823 -0.071 0.000 1.055 194 V HN 0.804 nan 8.190 nan 0.000 0.429 195 P HA 0.330 nan 4.420 nan 0.000 0.271 195 P C -0.369 176.796 177.300 -0.226 0.000 1.216 195 P CA 0.026 62.739 63.100 -0.645 0.000 0.776 195 P CB 1.249 32.238 31.700 -1.184 0.000 0.881 196 A N 3.030 125.810 122.820 -0.068 0.000 2.425 196 A HA 0.374 4.693 4.320 -0.002 0.000 0.242 196 A C 1.740 179.298 177.584 -0.042 0.000 1.077 196 A CA 0.270 52.295 52.037 -0.019 0.000 0.781 196 A CB -0.270 18.757 19.000 0.044 0.000 1.020 196 A HN 0.607 nan 8.150 nan 0.000 0.494 197 A N 1.025 123.829 122.820 -0.026 0.000 1.978 197 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 197 A C 1.266 178.848 177.584 -0.004 0.000 1.170 197 A CA 1.916 53.938 52.037 -0.025 0.000 0.636 197 A CB -0.420 18.573 19.000 -0.013 0.000 0.810 197 A HN 0.870 nan 8.150 nan 0.000 0.448 198 D N -0.593 119.821 120.400 0.023 0.000 2.388 198 D HA 0.406 5.045 4.640 -0.002 0.000 0.221 198 D C 0.356 176.700 176.300 0.073 0.000 1.133 198 D CA 0.429 54.461 54.000 0.053 0.000 0.831 198 D CB -0.414 40.427 40.800 0.069 0.000 0.962 198 D HN 0.319 nan 8.370 nan 0.000 0.502 199 A N 0.970 123.813 122.820 0.040 0.000 2.331 199 A HA 0.416 4.735 4.320 -0.002 0.000 0.283 199 A C 0.077 177.648 177.584 -0.021 0.000 1.142 199 A CA -0.710 51.354 52.037 0.044 0.000 0.812 199 A CB 0.521 19.565 19.000 0.072 0.000 1.074 199 A HN 0.428 nan 8.150 nan 0.000 0.497 200 L N 4.000 125.147 121.223 -0.127 0.000 2.361 200 L HA 0.259 4.598 4.340 -0.002 0.000 0.278 200 L C -0.602 176.194 176.870 -0.122 0.000 1.113 200 L CA -0.273 54.396 54.840 -0.284 0.000 0.849 200 L CB 0.776 42.324 42.059 -0.851 0.000 1.155 200 L HN 0.460 nan 8.230 nan 0.000 0.452 201 V N 7.597 127.472 119.914 -0.065 0.000 2.372 201 V HA 0.123 4.241 4.120 -0.002 0.000 0.261 201 V C 0.407 176.499 176.094 -0.003 0.000 1.055 201 V CA -0.114 62.201 62.300 0.026 0.000 0.930 201 V CB 1.026 32.857 31.823 0.013 0.000 1.031 201 V HN 0.576 nan 8.190 nan 0.000 0.479 202 L N 5.127 126.356 121.223 0.010 0.000 2.297 202 L HA 0.450 4.789 4.340 -0.002 0.000 0.277 202 L C 0.069 176.938 176.870 -0.002 0.000 1.040 202 L CA -0.245 54.581 54.840 -0.024 0.000 0.867 202 L CB 0.730 42.755 42.059 -0.057 0.000 1.244 202 L HN 0.600 nan 8.230 nan 0.000 0.433 203 D N 2.118 122.522 120.400 0.006 0.000 2.316 203 D HA 0.057 4.696 4.640 -0.002 0.000 0.245 203 D C 0.668 176.965 176.300 -0.005 0.000 1.171 203 D CA -0.065 53.941 54.000 0.011 0.000 0.856 203 D CB 1.604 42.416 40.800 0.020 0.000 1.090 203 D HN 0.544 nan 8.370 nan 0.000 0.476 204 S N 1.604 117.297 115.700 -0.012 0.000 2.572 204 S HA 0.002 4.471 4.470 -0.002 0.000 0.228 204 S C 1.492 176.086 174.600 -0.011 0.000 0.963 204 S CA -0.332 57.858 58.200 -0.016 0.000 0.939 204 S CB 0.327 63.511 63.200 -0.026 0.000 0.804 204 S HN 0.413 nan 8.310 nan 0.000 0.480 205 T N 3.143 117.696 114.554 -0.002 0.000 2.685 205 T HA -0.127 4.221 4.350 -0.002 0.000 0.268 205 T C 1.502 176.201 174.700 -0.002 0.000 1.034 205 T CA 2.219 64.321 62.100 0.004 0.000 1.149 205 T CB -0.679 68.197 68.868 0.014 0.000 0.860 205 T HN 0.817 nan 8.240 nan 0.000 0.449 206 T N -0.375 114.177 114.554 -0.004 0.000 3.308 206 T HA 0.630 4.978 4.350 -0.002 0.000 0.270 206 T C -0.125 174.568 174.700 -0.011 0.000 0.992 206 T CA -0.484 61.611 62.100 -0.008 0.000 0.931 206 T CB -0.423 68.443 68.868 -0.004 0.000 1.142 206 T HN 0.148 nan 8.240 nan 0.000 0.525 207 L N 1.516 122.730 121.223 -0.014 0.000 2.370 207 L HA 0.701 5.040 4.340 -0.002 0.000 0.266 207 L C 0.415 177.273 176.870 -0.020 0.000 1.002 207 L CA -1.177 53.653 54.840 -0.016 0.000 0.818 207 L CB 2.379 44.429 42.059 -0.016 0.000 1.325 207 L HN 0.333 nan 8.230 nan 0.000 0.418 208 S N 0.663 116.352 115.700 -0.019 0.000 2.669 208 S HA 0.437 4.906 4.470 -0.002 0.000 0.270 208 S C 1.154 175.741 174.600 -0.021 0.000 1.225 208 S CA -0.738 57.449 58.200 -0.021 0.000 0.991 208 S CB 1.213 64.402 63.200 -0.019 0.000 0.987 208 S HN 0.556 nan 8.310 nan 0.000 0.552 209 I N 0.497 121.055 120.570 -0.021 0.000 2.163 209 I HA -0.188 3.981 4.170 -0.002 0.000 0.243 209 I C 2.872 178.978 176.117 -0.019 0.000 1.085 209 I CA 2.037 63.325 61.300 -0.020 0.000 1.347 209 I CB -0.500 37.490 38.000 -0.017 0.000 1.044 209 I HN 0.807 nan 8.210 nan 0.000 0.408 210 E N 1.276 121.466 120.200 -0.017 0.000 2.058 210 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 210 E C 2.117 178.708 176.600 -0.015 0.000 0.997 210 E CA 1.755 58.145 56.400 -0.016 0.000 0.801 210 E CB -0.214 29.477 29.700 -0.014 0.000 0.746 210 E HN 0.452 nan 8.360 nan 0.000 0.450 211 Q N -0.562 119.229 119.800 -0.015 0.000 2.124 211 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 211 Q C 2.285 178.276 176.000 -0.015 0.000 0.977 211 Q CA 1.599 57.394 55.803 -0.014 0.000 0.850 211 Q CB 0.000 28.731 28.738 -0.013 0.000 0.901 211 Q HN 0.208 nan 8.270 nan 0.000 0.429 212 V N 0.834 120.736 119.914 -0.019 0.000 2.307 212 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 212 V C 2.113 178.194 176.094 -0.022 0.000 1.045 212 V CA 1.588 63.874 62.300 -0.023 0.000 1.024 212 V CB -0.452 31.354 31.823 -0.028 0.000 0.651 212 V HN 0.353 nan 8.190 nan 0.000 0.449 213 I N -0.093 120.464 120.570 -0.021 0.000 2.127 213 I HA -0.284 3.885 4.170 -0.002 0.000 0.241 213 I C 2.604 178.709 176.117 -0.020 0.000 1.075 213 I CA 1.847 63.133 61.300 -0.023 0.000 1.334 213 I CB -0.481 37.505 38.000 -0.024 0.000 1.040 213 I HN 0.392 nan 8.210 nan 0.000 0.405 214 E N 0.717 120.908 120.200 -0.016 0.000 2.070 214 E HA -0.311 4.038 4.350 -0.002 0.000 0.197 214 E C 2.197 178.796 176.600 -0.001 0.000 1.004 214 E CA 1.532 57.926 56.400 -0.011 0.000 0.805 214 E CB -0.155 29.540 29.700 -0.009 0.000 0.744 214 E HN 0.374 nan 8.360 nan 0.000 0.451 215 K N 0.587 120.987 120.400 0.001 0.000 2.026 215 K HA -0.136 4.182 4.320 -0.002 0.000 0.208 215 K C 2.173 178.795 176.600 0.037 0.000 1.048 215 K CA 1.164 57.459 56.287 0.014 0.000 0.929 215 K CB -0.109 32.389 32.500 -0.003 0.000 0.713 215 K HN 0.085 nan 8.250 nan 0.000 0.439 216 A N 1.313 124.143 122.820 0.016 0.000 1.902 216 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 216 A C 2.128 179.751 177.584 0.065 0.000 1.181 216 A CA 1.268 53.327 52.037 0.037 0.000 0.623 216 A CB -0.593 18.407 19.000 -0.000 0.000 0.818 216 A HN 0.330 nan 8.150 nan 0.000 0.443 217 L N -0.964 120.265 121.223 0.009 0.000 2.093 217 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 217 L C 2.925 179.788 176.870 -0.013 0.000 1.085 217 L CA 1.320 56.143 54.840 -0.029 0.000 0.755 217 L CB -0.407 41.619 42.059 -0.055 0.000 0.904 217 L HN 0.495 nan 8.230 nan 0.000 0.435 218 Q N -0.301 119.510 119.800 0.018 0.000 2.084 218 Q HA -0.267 4.072 4.340 -0.002 0.000 0.202 218 Q C 2.170 178.196 176.000 0.044 0.000 0.978 218 Q CA 1.966 57.781 55.803 0.020 0.000 0.844 218 Q CB -0.303 28.454 28.738 0.032 0.000 0.898 218 Q HN 0.524 nan 8.270 nan 0.000 0.426 219 Y N 0.565 120.846 120.300 -0.032 0.000 2.114 219 Y HA -0.242 4.307 4.550 -0.002 0.000 0.284 219 Y C 2.200 178.083 175.900 -0.028 0.000 1.143 219 Y CA 2.201 60.288 58.100 -0.022 0.000 1.135 219 Y CB -0.459 37.993 38.460 -0.013 0.000 0.980 219 Y HN 0.175 nan 8.280 nan 0.000 0.499 220 A N 0.780 123.601 122.820 0.001 0.000 1.883 220 A HA -0.253 4.065 4.320 -0.002 0.000 0.217 220 A C 2.248 179.734 177.584 -0.163 0.000 1.186 220 A CA 2.135 54.108 52.037 -0.107 0.000 0.624 220 A CB -0.763 18.197 19.000 -0.067 0.000 0.822 220 A HN 0.580 nan 8.150 nan 0.000 0.444 221 R N -1.346 119.078 120.500 -0.127 0.000 2.120 221 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 221 R C 2.450 178.685 176.300 -0.110 0.000 1.123 221 R CA 1.521 57.554 56.100 -0.111 0.000 0.975 221 R CB -0.194 30.054 30.300 -0.086 0.000 0.866 221 R HN 0.636 nan 8.270 nan 0.000 0.446 222 Q N 0.940 120.656 119.800 -0.142 0.000 2.049 222 Q HA -0.137 4.202 4.340 -0.002 0.000 0.198 222 Q C 2.369 178.268 176.000 -0.168 0.000 0.971 222 Q CA 2.562 58.282 55.803 -0.140 0.000 0.833 222 Q CB -0.092 28.556 28.738 -0.149 0.000 0.896 222 Q HN 0.256 nan 8.270 nan 0.000 0.434 223 K N 0.067 120.305 120.400 -0.271 0.000 2.097 223 K HA 0.038 4.357 4.320 -0.002 0.000 0.205 223 K C 1.536 178.068 176.600 -0.114 0.000 1.050 223 K CA 1.330 57.480 56.287 -0.229 0.000 0.938 223 K CB -0.804 31.482 32.500 -0.355 0.000 0.718 223 K HN 0.294 nan 8.250 nan 0.000 0.442 224 L N -0.529 120.638 121.223 -0.093 0.000 2.699 224 L HA 0.453 4.792 4.340 -0.002 0.000 0.146 224 L C 1.784 178.644 176.870 -0.016 0.000 1.639 224 L CA -0.233 54.594 54.840 -0.023 0.000 2.637 224 L CB -0.416 41.644 42.059 0.002 0.000 2.909 224 L HN 0.471 nan 8.230 nan 0.000 0.694 225 A N 0.000 122.823 122.820 0.005 0.000 2.254 225 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 225 A CA 0.000 52.040 52.037 0.005 0.000 0.836 225 A CB 0.000 19.006 19.000 0.010 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486