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 2qoz_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 K N 0.755 121.154 120.400 -0.002 0.000 2.052 2 K HA -0.161 4.159 4.320 0.000 0.000 0.215 2 K C 1.737 178.338 176.600 0.002 0.000 1.053 2 K CA 1.956 58.248 56.287 0.007 0.000 0.934 2 K CB -0.471 32.039 32.500 0.016 0.000 0.717 2 K HN 0.419 nan 8.250 nan 0.000 0.450 3 L N 0.641 121.831 121.223 -0.054 0.000 2.012 3 L HA -0.222 4.118 4.340 0.000 0.000 0.210 3 L C 2.366 179.027 176.870 -0.348 0.000 1.073 3 L CA 2.136 56.907 54.840 -0.116 0.000 0.748 3 L CB -0.899 41.165 42.059 0.008 0.000 0.891 3 L HN 0.407 nan 8.230 nan 0.000 0.431 4 H N 0.595 119.070 119.070 -0.992 0.000 2.289 4 H HA -0.188 4.368 4.556 0.000 0.000 0.296 4 H C 1.826 176.823 175.328 -0.552 0.000 1.091 4 H CA 2.326 57.440 56.048 -1.556 0.000 1.274 4 H CB -0.125 28.787 29.762 -1.417 0.000 1.364 4 H HN 0.384 nan 8.280 nan 0.000 0.490 5 D N -0.508 119.657 120.400 -0.392 0.000 2.084 5 D HA -0.200 4.440 4.640 0.000 0.000 0.194 5 D C 2.102 178.383 176.300 -0.033 0.000 0.990 5 D CA 1.326 55.171 54.000 -0.257 0.000 0.826 5 D CB -1.141 39.579 40.800 -0.134 0.000 0.971 5 D HN 0.445 nan 8.370 nan 0.000 0.453 6 Y N 0.450 120.730 120.300 -0.034 0.000 2.228 6 Y HA -0.365 4.185 4.550 0.000 0.000 0.285 6 Y C 2.231 178.283 175.900 0.253 0.000 1.178 6 Y CA 1.345 59.514 58.100 0.115 0.000 1.202 6 Y CB -0.408 38.161 38.460 0.182 0.000 0.974 6 Y HN -0.019 nan 8.280 nan 0.000 0.527 7 Y N 1.099 121.603 120.300 0.340 0.000 2.049 7 Y HA -0.289 4.261 4.550 0.000 0.000 0.277 7 Y C 2.391 178.386 175.900 0.159 0.000 1.143 7 Y CA 2.304 60.652 58.100 0.414 0.000 1.115 7 Y CB -0.579 38.092 38.460 0.351 0.000 0.975 7 Y HN -0.070 nan 8.280 nan 0.000 0.487 8 K N 0.460 120.905 120.400 0.075 0.000 2.074 8 K HA -0.167 4.153 4.320 0.000 0.000 0.209 8 K C 1.320 177.858 176.600 -0.103 0.000 1.048 8 K CA 1.695 57.947 56.287 -0.060 0.000 0.926 8 K CB -0.760 31.710 32.500 -0.050 0.000 0.713 8 K HN 0.435 nan 8.250 nan 0.000 0.444 9 D N 0.612 120.944 120.400 -0.113 0.000 1.761 9 D HA -0.123 4.517 4.640 0.000 0.000 0.299 9 D C 1.788 177.952 176.300 -0.227 0.000 1.042 9 D CA 0.388 54.285 54.000 -0.171 0.000 0.906 9 D CB -0.522 40.151 40.800 -0.211 0.000 1.328 9 D HN 0.041 nan 8.370 nan 0.000 0.486 10 E N 0.828 120.783 120.200 -0.408 0.000 2.065 10 E HA -0.135 4.215 4.350 0.000 0.000 0.201 10 E C 1.109 177.590 176.600 -0.198 0.000 1.016 10 E CA 0.793 56.966 56.400 -0.379 0.000 0.818 10 E CB -0.293 28.972 29.700 -0.725 0.000 0.749 10 E HN 0.055 nan 8.360 nan 0.000 0.453 11 V N 0.130 119.963 119.914 -0.135 0.000 3.960 11 V HA -0.113 4.007 4.120 0.000 0.000 0.274 11 V C 2.212 178.201 176.094 -0.176 0.000 0.973 11 V CA 0.466 62.728 62.300 -0.064 0.000 0.981 11 V CB 0.178 32.041 31.823 0.067 0.000 1.222 11 V HN 0.372 nan 8.190 nan 0.000 0.437 12 V N -0.681 119.062 119.914 -0.285 0.000 0.657 12 V HA -0.496 3.624 4.120 0.000 0.000 0.092 12 V C 2.214 178.268 176.094 -0.068 0.000 1.242 12 V CA 3.320 65.477 62.300 -0.239 0.000 3.205 12 V CB -2.028 29.625 31.823 -0.282 0.000 0.430 12 V HN 1.105 nan 8.190 nan 0.000 0.421 13 K N 1.400 121.756 120.400 -0.073 0.000 2.074 13 K HA -0.232 4.088 4.320 0.000 0.000 0.209 13 K C 1.913 178.497 176.600 -0.027 0.000 1.048 13 K CA 2.322 58.586 56.287 -0.038 0.000 0.926 13 K CB -0.426 32.042 32.500 -0.053 0.000 0.713 13 K HN 0.555 nan 8.250 nan 0.000 0.444 14 K N 1.550 121.927 120.400 -0.038 0.000 2.103 14 K HA -0.107 4.213 4.320 0.000 0.000 0.207 14 K C 1.898 178.493 176.600 -0.008 0.000 1.048 14 K CA 1.535 57.805 56.287 -0.028 0.000 0.930 14 K CB -0.100 32.387 32.500 -0.021 0.000 0.716 14 K HN 0.408 nan 8.250 nan 0.000 0.444 15 L N -0.168 121.087 121.223 0.053 0.000 2.307 15 L HA -0.014 4.326 4.340 0.000 0.000 0.211 15 L C 2.332 179.292 176.870 0.151 0.000 1.099 15 L CA -0.015 54.934 54.840 0.182 0.000 0.816 15 L CB -0.477 41.783 42.059 0.335 0.000 0.952 15 L HN -0.032 nan 8.230 nan 0.000 0.455 16 M N 0.621 120.281 119.600 0.100 0.000 2.337 16 M HA -0.128 4.352 4.480 0.000 0.000 0.261 16 M C 2.063 178.369 176.300 0.010 0.000 1.067 16 M CA 1.981 57.331 55.300 0.085 0.000 1.074 16 M CB -1.440 31.192 32.600 0.054 0.000 1.395 16 M HN 0.511 nan 8.290 nan 0.000 0.431 17 T N -4.845 109.685 114.554 -0.040 0.000 2.955 17 T HA 0.156 4.506 4.350 0.000 0.000 0.251 17 T C 1.598 176.190 174.700 -0.180 0.000 1.002 17 T CA -0.206 61.843 62.100 -0.086 0.000 0.970 17 T CB 0.280 69.105 68.868 -0.072 0.000 1.091 17 T HN 0.058 nan 8.240 nan 0.000 0.495 18 E N 1.321 121.367 120.200 -0.257 0.000 2.058 18 E HA -0.038 4.312 4.350 0.000 0.000 0.194 18 E C 0.913 177.003 176.600 -0.850 0.000 0.997 18 E CA 1.361 57.408 56.400 -0.589 0.000 0.801 18 E CB -0.199 29.046 29.700 -0.757 0.000 0.746 18 E HN 0.715 nan 8.360 nan 0.000 0.450 19 F N -1.349 118.416 119.950 -0.308 0.000 2.767 19 F HA 0.245 4.772 4.527 0.000 0.000 0.323 19 F C 0.465 176.020 175.800 -0.408 0.000 1.091 19 F CA -0.240 57.505 58.000 -0.424 0.000 1.192 19 F CB -0.092 38.449 39.000 -0.764 0.000 1.056 19 F HN -0.145 nan 8.300 nan 0.000 0.571 20 N N 0.631 119.233 118.700 -0.163 0.000 2.753 20 N HA -0.244 4.497 4.740 0.000 0.000 0.252 20 N C -0.834 174.673 175.510 -0.004 0.000 1.071 20 N CA 0.096 53.105 53.050 -0.069 0.000 0.690 20 N CB -1.563 36.899 38.487 -0.042 0.000 0.906 20 N HN 0.169 nan 8.380 nan 0.000 0.552 21 Y N 0.196 120.565 120.300 0.114 0.000 2.330 21 Y HA 0.198 4.748 4.550 0.000 0.000 0.341 21 Y C 1.873 177.803 175.900 0.050 0.000 1.278 21 Y CA -0.268 57.879 58.100 0.078 0.000 1.453 21 Y CB 0.424 38.927 38.460 0.071 0.000 1.342 21 Y HN 0.304 nan 8.280 nan 0.000 0.590 22 N N -0.238 118.603 118.700 0.235 0.000 2.205 22 N HA 0.085 4.825 4.740 0.000 0.000 0.201 22 N C -0.544 175.020 175.510 0.091 0.000 1.128 22 N CA 0.166 53.291 53.050 0.125 0.000 0.867 22 N CB 0.952 39.495 38.487 0.093 0.000 0.996 22 N HN 0.327 nan 8.380 nan 0.000 0.503 23 S N -0.753 115.004 115.700 0.096 0.000 2.578 23 S HA 0.078 4.548 4.470 0.000 0.000 0.285 23 S C 0.312 174.932 174.600 0.033 0.000 1.126 23 S CA -0.643 57.588 58.200 0.052 0.000 0.878 23 S CB 1.039 64.255 63.200 0.028 0.000 1.091 23 S HN -0.178 nan 8.310 nan 0.000 0.450 24 V N 4.774 124.713 119.914 0.042 0.000 2.688 24 V HA -0.074 4.046 4.120 0.000 0.000 0.256 24 V C 1.797 177.915 176.094 0.041 0.000 1.084 24 V CA 2.369 64.698 62.300 0.048 0.000 1.103 24 V CB -0.591 31.271 31.823 0.065 0.000 0.688 24 V HN 0.884 nan 8.190 nan 0.000 0.480 25 M N -0.495 119.116 119.600 0.018 0.000 2.740 25 M HA 0.022 4.502 4.480 0.000 0.000 0.230 25 M C 1.598 177.855 176.300 -0.073 0.000 1.100 25 M CA 1.238 56.539 55.300 0.002 0.000 1.047 25 M CB -0.473 32.131 32.600 0.007 0.000 1.652 25 M HN 0.445 nan 8.290 nan 0.000 0.528 26 Q N -1.337 118.364 119.800 -0.165 0.000 2.534 26 Q HA 0.187 4.527 4.340 0.000 0.000 0.252 26 Q C 0.180 175.779 176.000 -0.667 0.000 0.850 26 Q CA 0.051 55.599 55.803 -0.426 0.000 0.974 26 Q CB 0.806 29.228 28.738 -0.526 0.000 1.205 26 Q HN 0.322 nan 8.270 nan 0.000 0.593 27 V N 2.023 121.666 119.914 -0.452 0.000 2.539 27 V HA 0.095 4.215 4.120 0.000 0.000 0.300 27 V C -2.513 173.608 176.094 0.045 0.000 1.019 27 V CA -1.300 60.908 62.300 -0.153 0.000 1.160 27 V CB -0.377 31.523 31.823 0.128 0.000 0.901 27 V HN 0.061 nan 8.190 nan 0.000 0.481 28 P HA 0.047 nan 4.420 nan 0.000 0.242 28 P C -0.335 177.122 177.300 0.262 0.000 1.116 28 P CA 0.599 63.762 63.100 0.105 0.000 0.954 28 P CB -0.044 31.711 31.700 0.093 0.000 0.908 29 R N 2.034 122.648 120.500 0.189 0.000 2.490 29 R HA 0.316 4.656 4.340 0.000 0.000 0.278 29 R C -0.219 176.054 176.300 -0.045 0.000 1.069 29 R CA -0.823 55.325 56.100 0.080 0.000 1.080 29 R CB 0.176 30.526 30.300 0.083 0.000 1.030 29 R HN 0.139 nan 8.270 nan 0.000 0.491 30 V N 1.898 121.711 119.914 -0.169 0.000 2.485 30 V HA 0.034 4.154 4.120 0.000 0.000 0.287 30 V C 0.446 176.320 176.094 -0.366 0.000 1.022 30 V CA 0.139 62.259 62.300 -0.299 0.000 1.067 30 V CB 0.361 31.828 31.823 -0.592 0.000 0.967 30 V HN 0.633 nan 8.190 nan 0.000 0.479 31 E N 6.913 126.956 120.200 -0.263 0.000 2.400 31 E HA 0.266 4.616 4.350 0.000 0.000 0.232 31 E C -0.015 176.442 176.600 -0.237 0.000 0.988 31 E CA -0.735 55.531 56.400 -0.224 0.000 0.823 31 E CB 0.067 29.693 29.700 -0.124 0.000 1.246 31 E HN 0.656 nan 8.360 nan 0.000 0.441 32 K N 3.249 123.451 120.400 -0.330 0.000 7.247 32 K HA -0.226 4.094 4.320 0.000 0.000 0.645 32 K C -1.050 175.419 176.600 -0.219 0.000 2.569 32 K CA 0.850 56.968 56.287 -0.281 0.000 1.924 32 K CB -1.035 31.348 32.500 -0.195 0.000 1.930 32 K HN 0.548 nan 8.250 nan 0.000 0.292 33 I N 2.851 123.297 120.570 -0.207 0.000 3.156 33 I HA 0.153 4.323 4.170 0.000 0.000 0.306 33 I C 2.058 178.104 176.117 -0.117 0.000 1.048 33 I CA 0.256 61.483 61.300 -0.122 0.000 1.207 33 I CB 1.147 39.115 38.000 -0.052 0.000 1.456 33 I HN 0.960 nan 8.210 nan 0.000 0.616 34 T N -0.057 114.447 114.554 -0.083 0.000 3.311 34 T HA 0.397 4.747 4.350 0.000 0.000 0.239 34 T C 0.345 174.979 174.700 -0.110 0.000 0.976 34 T CA -0.307 61.742 62.100 -0.085 0.000 1.283 34 T CB -0.018 68.826 68.868 -0.041 0.000 1.113 34 T HN 0.381 nan 8.240 nan 0.000 0.392 35 L N 1.698 122.875 121.223 -0.076 0.000 0.591 35 L HA -0.162 4.178 4.340 0.000 0.000 0.356 35 L C 0.430 177.271 176.870 -0.049 0.000 1.004 35 L CA 0.442 55.235 54.840 -0.080 0.000 1.223 35 L CB -0.469 41.473 42.059 -0.196 0.000 0.054 35 L HN 0.658 nan 8.230 nan 0.000 0.096 36 N N 2.026 120.715 118.700 -0.019 0.000 2.995 36 N HA 0.145 4.885 4.740 0.000 0.000 0.254 36 N C 1.023 176.529 175.510 -0.007 0.000 0.967 36 N CA 0.607 53.649 53.050 -0.013 0.000 1.054 36 N CB 0.286 38.772 38.487 -0.000 0.000 1.615 36 N HN 0.686 nan 8.380 nan 0.000 0.766 37 M N 0.080 119.684 119.600 0.007 0.000 2.875 37 M HA -0.141 4.339 4.480 0.000 0.000 0.178 37 M C -0.390 175.908 176.300 -0.003 0.000 0.644 37 M CA 0.792 56.097 55.300 0.009 0.000 0.665 37 M CB -1.694 30.915 32.600 0.014 0.000 2.406 37 M HN 0.293 nan 8.290 nan 0.000 0.333 38 G N 0.663 109.459 108.800 -0.007 0.000 2.299 38 G HA2 0.323 4.283 3.960 0.000 0.000 0.256 38 G HA3 0.323 4.283 3.960 0.000 0.000 0.256 38 G C 0.356 175.244 174.900 -0.020 0.000 1.259 38 G CA 0.106 45.198 45.100 -0.014 0.000 0.943 38 G HN 0.455 nan 8.290 nan 0.000 0.479 39 V N 2.592 122.489 119.914 -0.029 0.000 3.371 39 V HA 0.495 4.616 4.120 0.000 0.000 0.246 39 V C 1.850 177.909 176.094 -0.060 0.000 1.303 39 V CA 2.146 64.420 62.300 -0.042 0.000 1.156 39 V CB -0.495 31.307 31.823 -0.035 0.000 0.929 39 V HN 1.741 nan 8.190 nan 0.000 0.459 40 G N 0.679 109.451 108.800 -0.047 0.000 2.652 40 G HA2 -0.325 3.635 3.960 0.000 0.000 0.278 40 G HA3 -0.325 3.635 3.960 0.000 0.000 0.278 40 G C 0.448 175.316 174.900 -0.054 0.000 1.263 40 G CA 1.032 46.106 45.100 -0.043 0.000 0.966 40 G HN 0.778 nan 8.290 nan 0.000 0.544 41 E N -1.572 118.599 120.200 -0.049 0.000 4.458 41 E HA -0.334 4.016 4.350 0.000 0.000 0.172 41 E C 2.270 178.837 176.600 -0.055 0.000 1.192 41 E CA 3.457 59.834 56.400 -0.038 0.000 2.456 41 E CB -1.979 27.693 29.700 -0.046 0.000 1.755 41 E HN 2.598 nan 8.360 nan 0.000 0.473 42 A N 0.854 123.590 122.820 -0.140 0.000 4.920 42 A HA -0.407 3.913 4.320 0.000 0.000 0.357 42 A C 1.663 179.110 177.584 -0.229 0.000 1.642 42 A CA 3.422 55.278 52.037 -0.303 0.000 0.716 42 A CB -2.016 16.511 19.000 -0.788 0.000 1.508 42 A HN 0.766 nan 8.150 nan 0.000 0.443 43 I N 0.414 120.850 120.570 -0.224 0.000 2.502 43 I HA -0.107 4.063 4.170 0.000 0.000 0.258 43 I C 2.497 178.598 176.117 -0.027 0.000 1.172 43 I CA 2.041 63.297 61.300 -0.073 0.000 1.430 43 I CB -0.395 37.646 38.000 0.069 0.000 1.086 43 I HN 0.728 nan 8.210 nan 0.000 0.440 44 A N -0.372 122.433 122.820 -0.024 0.000 1.908 44 A HA -0.297 4.023 4.320 0.000 0.000 0.218 44 A C 2.111 179.682 177.584 -0.022 0.000 1.181 44 A CA 2.367 54.397 52.037 -0.012 0.000 0.627 44 A CB -0.291 18.700 19.000 -0.015 0.000 0.818 44 A HN 0.685 nan 8.150 nan 0.000 0.445 45 D N -4.438 115.938 120.400 -0.039 0.000 1.926 45 D HA -0.048 4.592 4.640 0.000 0.000 0.677 45 D C 0.587 176.858 176.300 -0.048 0.000 0.730 45 D CA 0.857 54.836 54.000 -0.036 0.000 1.200 45 D CB -0.190 40.595 40.800 -0.026 0.000 1.355 45 D HN 0.201 nan 8.370 nan 0.000 0.422 46 K N 0.268 120.628 120.400 -0.067 0.000 6.035 46 K HA -0.291 4.029 4.320 0.000 0.000 0.451 46 K C 1.259 177.826 176.600 -0.055 0.000 0.399 46 K CA 2.159 58.400 56.287 -0.076 0.000 1.899 46 K CB -1.247 31.206 32.500 -0.079 0.000 0.814 46 K HN -0.007 nan 8.250 nan 0.000 0.694 47 K N 1.442 121.817 120.400 -0.042 0.000 2.362 47 K HA 0.037 4.357 4.320 0.000 0.000 0.200 47 K C 1.609 178.191 176.600 -0.029 0.000 1.046 47 K CA 1.334 57.602 56.287 -0.032 0.000 0.952 47 K CB -0.126 32.359 32.500 -0.025 0.000 0.753 47 K HN 0.604 nan 8.250 nan 0.000 0.466 48 L N -1.342 119.862 121.223 -0.032 0.000 2.650 48 L HA 0.128 4.468 4.340 0.000 0.000 0.235 48 L C 1.277 178.129 176.870 -0.029 0.000 1.149 48 L CA 0.505 55.329 54.840 -0.027 0.000 0.887 48 L CB -0.140 41.904 42.059 -0.027 0.000 1.021 48 L HN 0.083 nan 8.230 nan 0.000 0.441 49 L N 0.835 122.037 121.223 -0.035 0.000 2.453 49 L HA 0.050 4.390 4.340 0.000 0.000 0.190 49 L C 2.100 178.954 176.870 -0.028 0.000 1.093 49 L CA 1.409 56.227 54.840 -0.035 0.000 0.834 49 L CB -0.510 41.520 42.059 -0.048 0.000 1.090 49 L HN 0.406 nan 8.230 nan 0.000 0.489 50 D N -0.264 120.119 120.400 -0.029 0.000 2.190 50 D HA -0.275 4.365 4.640 0.000 0.000 0.200 50 D C 1.400 177.690 176.300 -0.017 0.000 0.992 50 D CA 1.631 55.617 54.000 -0.024 0.000 0.854 50 D CB -0.700 40.086 40.800 -0.024 0.000 0.936 50 D HN 0.545 nan 8.370 nan 0.000 0.462 51 N N 1.060 119.751 118.700 -0.016 0.000 2.142 51 N HA -0.065 4.675 4.740 0.000 0.000 0.186 51 N C 1.981 177.489 175.510 -0.004 0.000 1.023 51 N CA 1.081 54.125 53.050 -0.010 0.000 0.852 51 N CB -0.123 38.358 38.487 -0.010 0.000 0.998 51 N HN 0.207 nan 8.380 nan 0.000 0.424 52 A N 0.823 123.639 122.820 -0.007 0.000 2.119 52 A HA 0.188 4.508 4.320 0.000 0.000 0.217 52 A C 2.160 179.744 177.584 -0.001 0.000 1.153 52 A CA 1.109 53.145 52.037 -0.000 0.000 0.692 52 A CB -0.353 18.643 19.000 -0.007 0.000 0.799 52 A HN 0.347 nan 8.150 nan 0.000 0.458 53 A N 0.176 122.990 122.820 -0.009 0.000 1.826 53 A HA 0.278 4.598 4.320 0.000 0.000 0.214 53 A C 2.479 180.058 177.584 -0.009 0.000 1.212 53 A CA 1.620 53.649 52.037 -0.013 0.000 0.605 53 A CB -1.220 17.769 19.000 -0.018 0.000 0.861 53 A HN 1.023 nan 8.150 nan 0.000 0.447 54 A N -0.501 122.315 122.820 -0.007 0.000 2.019 54 A HA -0.194 4.126 4.320 0.000 0.000 0.219 54 A C 1.858 179.447 177.584 0.008 0.000 1.164 54 A CA 1.937 53.971 52.037 -0.005 0.000 0.644 54 A CB -0.600 18.396 19.000 -0.007 0.000 0.805 54 A HN 0.573 nan 8.150 nan 0.000 0.449 55 D N -0.356 120.055 120.400 0.019 0.000 2.144 55 D HA -0.130 4.510 4.640 0.000 0.000 0.200 55 D C 1.770 178.110 176.300 0.066 0.000 0.978 55 D CA 0.904 54.933 54.000 0.048 0.000 0.833 55 D CB -0.087 40.741 40.800 0.046 0.000 0.961 55 D HN 0.284 nan 8.370 nan 0.000 0.470 56 L N 0.848 122.092 121.223 0.035 0.000 2.131 56 L HA 0.072 4.412 4.340 0.000 0.000 0.206 56 L C 2.274 179.134 176.870 -0.016 0.000 1.087 56 L CA 1.250 56.101 54.840 0.018 0.000 0.767 56 L CB -1.251 40.803 42.059 -0.009 0.000 0.917 56 L HN -0.045 nan 8.230 nan 0.000 0.441 57 A N -0.770 122.040 122.820 -0.017 0.000 2.225 57 A HA 0.020 4.340 4.320 0.000 0.000 0.215 57 A C 2.221 179.792 177.584 -0.021 0.000 1.164 57 A CA 1.285 53.305 52.037 -0.028 0.000 0.710 57 A CB -0.462 18.524 19.000 -0.023 0.000 0.780 57 A HN 0.482 nan 8.150 nan 0.000 0.473 58 A N -0.429 122.390 122.820 -0.002 0.000 2.044 58 A HA 0.255 4.575 4.320 0.000 0.000 0.213 58 A C 1.896 179.469 177.584 -0.018 0.000 1.169 58 A CA 0.791 52.832 52.037 0.007 0.000 0.724 58 A CB -0.241 18.784 19.000 0.042 0.000 0.840 58 A HN 0.453 nan 8.150 nan 0.000 0.463 59 I N 0.319 120.871 120.570 -0.030 0.000 2.400 59 I HA -0.034 4.136 4.170 0.000 0.000 0.248 59 I C 1.067 177.120 176.117 -0.107 0.000 1.109 59 I CA 0.894 62.115 61.300 -0.130 0.000 1.425 59 I CB -0.128 37.825 38.000 -0.078 0.000 1.094 59 I HN 0.347 nan 8.210 nan 0.000 0.425 60 S N 0.514 116.142 115.700 -0.121 0.000 2.503 60 S HA 0.592 5.062 4.470 0.000 0.000 0.301 60 S C 0.245 174.800 174.600 -0.075 0.000 1.087 60 S CA -0.601 57.520 58.200 -0.132 0.000 1.042 60 S CB 1.732 64.801 63.200 -0.220 0.000 1.043 60 S HN 0.226 nan 8.310 nan 0.000 0.489 61 G N 2.235 111.004 108.800 -0.052 0.000 3.458 61 G HA2 0.475 4.436 3.960 0.000 0.000 0.256 61 G HA3 0.475 4.436 3.960 0.000 0.000 0.256 61 G C -0.195 174.681 174.900 -0.040 0.000 0.938 61 G CA -0.577 44.502 45.100 -0.035 0.000 1.890 61 G HN 0.800 nan 8.290 nan 0.000 0.639 62 Q N -0.271 119.499 119.800 -0.050 0.000 2.468 62 Q HA 0.241 4.581 4.340 0.000 0.000 0.263 62 Q C -1.008 174.963 176.000 -0.048 0.000 0.979 62 Q CA -1.117 54.657 55.803 -0.049 0.000 0.932 62 Q CB 1.414 30.116 28.738 -0.060 0.000 1.462 62 Q HN 0.165 nan 8.270 nan 0.000 0.403 63 K N 2.662 123.039 120.400 -0.039 0.000 2.405 63 K HA 0.103 4.423 4.320 0.000 0.000 0.276 63 K C -2.132 174.444 176.600 -0.040 0.000 1.099 63 K CA -0.634 55.632 56.287 -0.035 0.000 1.120 63 K CB 0.037 32.520 32.500 -0.029 0.000 0.877 63 K HN 0.309 nan 8.250 nan 0.000 0.472 64 P HA -0.057 nan 4.420 nan 0.000 0.268 64 P C -1.116 176.162 177.300 -0.036 0.000 1.205 64 P CA -0.289 62.785 63.100 -0.042 0.000 0.771 64 P CB 0.501 32.179 31.700 -0.037 0.000 0.858 65 L N 5.261 126.462 121.223 -0.037 0.000 2.270 65 L HA 0.377 4.717 4.340 0.000 0.000 0.286 65 L C -0.270 176.584 176.870 -0.026 0.000 1.059 65 L CA -0.480 54.342 54.840 -0.031 0.000 0.839 65 L CB -0.148 41.892 42.059 -0.032 0.000 1.221 65 L HN 0.317 nan 8.230 nan 0.000 0.431 66 I N 5.562 126.118 120.570 -0.023 0.000 2.494 66 I HA 0.125 4.295 4.170 0.000 0.000 0.289 66 I C 0.477 176.585 176.117 -0.015 0.000 1.106 66 I CA -0.028 61.260 61.300 -0.021 0.000 1.369 66 I CB 0.404 38.391 38.000 -0.023 0.000 1.410 66 I HN 0.839 nan 8.210 nan 0.000 0.523 67 T N 4.147 118.694 114.554 -0.012 0.000 2.868 67 T HA 0.448 4.798 4.350 0.000 0.000 0.292 67 T C -0.169 174.534 174.700 0.006 0.000 1.028 67 T CA -0.642 61.455 62.100 -0.004 0.000 1.059 67 T CB 1.539 70.405 68.868 -0.004 0.000 0.991 67 T HN 0.537 nan 8.240 nan 0.000 0.531 68 K N 0.165 120.575 120.400 0.016 0.000 2.400 68 K HA 0.790 5.110 4.320 0.000 0.000 0.246 68 K C 0.340 176.968 176.600 0.045 0.000 0.995 68 K CA -0.588 55.720 56.287 0.035 0.000 0.840 68 K CB 1.558 34.079 32.500 0.034 0.000 1.293 68 K HN 0.886 nan 8.250 nan 0.000 0.445 69 A N 0.759 123.623 122.820 0.073 0.000 2.262 69 A HA 0.316 4.636 4.320 0.000 0.000 0.275 69 A C 0.828 178.438 177.584 0.044 0.000 1.402 69 A CA 0.769 52.845 52.037 0.065 0.000 0.817 69 A CB 0.160 19.211 19.000 0.085 0.000 1.271 69 A HN 0.728 nan 8.150 nan 0.000 0.520 70 R N -2.102 118.419 120.500 0.035 0.000 2.707 70 R HA 0.066 4.406 4.340 0.000 0.000 0.101 70 R C 1.417 177.726 176.300 0.015 0.000 0.851 70 R CA 0.810 56.924 56.100 0.023 0.000 2.367 70 R CB -0.567 29.744 30.300 0.019 0.000 1.548 70 R HN 0.733 nan 8.270 nan 0.000 0.505 71 K N 1.100 121.509 120.400 0.015 0.000 2.365 71 K HA 0.042 4.362 4.320 0.000 0.000 0.197 71 K C 0.762 177.358 176.600 -0.007 0.000 1.042 71 K CA 1.352 57.643 56.287 0.006 0.000 0.987 71 K CB 0.148 32.654 32.500 0.010 0.000 0.779 71 K HN 0.210 nan 8.250 nan 0.000 0.484 72 S N -0.954 114.740 115.700 -0.011 0.000 3.844 72 S HA -0.215 4.255 4.470 0.000 0.000 0.256 72 S C 0.263 174.821 174.600 -0.069 0.000 1.740 72 S CA 1.534 59.708 58.200 -0.044 0.000 3.913 72 S CB -1.601 61.580 63.200 -0.032 0.000 0.658 72 S HN 0.143 nan 8.310 nan 0.000 0.463 73 V N 3.117 122.999 119.914 -0.052 0.000 2.788 73 V HA 0.509 4.629 4.120 0.000 0.000 0.307 73 V C 0.630 176.689 176.094 -0.058 0.000 1.069 73 V CA 0.819 63.081 62.300 -0.063 0.000 1.173 73 V CB 0.241 32.032 31.823 -0.053 0.000 0.925 73 V HN 1.408 nan 8.190 nan 0.000 0.492 74 A N 3.054 125.817 122.820 -0.095 0.000 2.583 74 A HA 0.654 4.974 4.320 0.000 0.000 0.292 74 A C 0.597 177.944 177.584 -0.396 0.000 1.045 74 A CA -0.119 51.825 52.037 -0.155 0.000 0.672 74 A CB 0.718 19.794 19.000 0.126 0.000 1.283 74 A HN 1.148 nan 8.150 nan 0.000 0.419 75 G N -0.592 107.702 108.800 -0.843 0.000 3.186 75 G HA2 0.356 4.316 3.960 0.000 0.000 0.214 75 G HA3 0.356 4.316 3.960 0.000 0.000 0.214 75 G C 0.238 174.573 174.900 -0.942 0.000 1.222 75 G CA 1.440 46.032 45.100 -0.846 0.000 0.921 75 G HN 0.554 nan 8.290 nan 0.000 0.504 76 F N -1.507 118.421 119.950 -0.037 0.000 2.017 76 F HA 0.485 5.012 4.527 0.000 0.000 0.245 76 F C 1.225 176.992 175.800 -0.055 0.000 1.060 76 F CA 0.227 58.211 58.000 -0.027 0.000 1.231 76 F CB 0.249 39.243 39.000 -0.010 0.000 1.527 76 F HN 0.048 nan 8.300 nan 0.000 0.636 77 K N -0.463 120.004 120.400 0.112 0.000 2.914 77 K HA 0.373 4.693 4.320 0.000 0.000 0.306 77 K C -1.406 174.997 176.600 -0.328 0.000 2.946 77 K CA 0.140 56.370 56.287 -0.096 0.000 1.551 77 K CB -0.498 31.968 32.500 -0.058 0.000 3.258 77 K HN -0.003 nan 8.250 nan 0.000 0.397 78 I N 1.584 121.575 120.570 -0.964 0.000 8.603 78 I HA -0.187 3.983 4.170 0.000 0.000 0.126 78 I C -0.879 174.809 176.117 -0.716 0.000 1.853 78 I CA 1.203 61.639 61.300 -1.439 0.000 2.050 78 I CB -0.323 37.402 38.000 -0.459 0.000 3.850 78 I HN 0.436 nan 8.210 nan 0.000 0.173 79 R N 4.554 124.749 120.500 -0.508 0.000 3.050 79 R HA 0.407 4.747 4.340 0.000 0.000 0.275 79 R C 0.712 177.049 176.300 0.062 0.000 1.373 79 R CA -0.500 55.569 56.100 -0.052 0.000 1.612 79 R CB 0.862 31.224 30.300 0.104 0.000 1.218 79 R HN 0.600 nan 8.270 nan 0.000 0.621 80 Q N 0.201 120.009 119.800 0.013 0.000 1.920 80 Q HA -0.329 4.011 4.340 0.000 0.000 0.239 80 Q C 1.406 177.460 176.000 0.090 0.000 2.739 80 Q CA 2.582 58.410 55.803 0.042 0.000 0.504 80 Q CB -1.692 27.067 28.738 0.036 0.000 0.891 80 Q HN 0.593 nan 8.270 nan 0.000 0.524 81 G N -0.892 107.972 108.800 0.106 0.000 2.679 81 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 81 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 81 G C 0.063 175.066 174.900 0.171 0.000 1.267 81 G CA 0.979 46.143 45.100 0.106 0.000 0.799 81 G HN 0.774 nan 8.290 nan 0.000 0.606 82 Y N 1.342 121.646 120.300 0.006 0.000 2.880 82 Y HA -0.126 4.424 4.550 0.000 0.000 0.184 82 Y C -1.795 174.102 175.900 -0.005 0.000 1.568 82 Y CA -0.432 57.670 58.100 0.003 0.000 1.030 82 Y CB -0.809 37.658 38.460 0.013 0.000 1.592 82 Y HN 0.190 nan 8.280 nan 0.000 0.324 83 P HA 0.004 nan 4.420 nan 0.000 0.264 83 P C -0.002 177.285 177.300 -0.021 0.000 1.193 83 P CA 0.458 63.545 63.100 -0.021 0.000 0.763 83 P CB 0.798 32.464 31.700 -0.057 0.000 0.810 84 I N 1.953 122.524 120.570 0.002 0.000 4.300 84 I HA 0.348 4.518 4.170 0.000 0.000 0.234 84 I C 1.539 177.644 176.117 -0.021 0.000 1.037 84 I CA 1.001 62.298 61.300 -0.004 0.000 1.620 84 I CB -0.907 37.098 38.000 0.009 0.000 1.514 84 I HN 0.432 nan 8.210 nan 0.000 0.462 85 G N -0.858 107.933 108.800 -0.016 0.000 3.247 85 G HA2 0.541 4.501 3.960 0.000 0.000 0.226 85 G HA3 0.541 4.501 3.960 0.000 0.000 0.226 85 G C -1.581 173.307 174.900 -0.019 0.000 1.220 85 G CA -0.060 45.028 45.100 -0.019 0.000 0.875 85 G HN 0.479 nan 8.290 nan 0.000 0.606 86 C N 0.200 119.488 119.300 -0.020 0.000 2.571 86 C HA 0.592 5.052 4.460 0.000 0.000 0.343 86 C C 0.995 175.966 174.990 -0.032 0.000 1.082 86 C CA -1.216 57.787 59.018 -0.026 0.000 1.339 86 C CB 0.422 28.146 27.740 -0.027 0.000 1.893 86 C HN 1.051 nan 8.230 nan 0.000 0.445 87 K N 2.301 122.681 120.400 -0.034 0.000 1.968 87 K HA 0.104 4.424 4.320 0.000 0.000 0.222 87 K C 0.360 176.921 176.600 -0.065 0.000 1.043 87 K CA 1.459 57.721 56.287 -0.042 0.000 0.991 87 K CB -0.678 31.799 32.500 -0.038 0.000 0.744 87 K HN 1.202 nan 8.250 nan 0.000 0.445 88 V N 1.969 121.841 119.914 -0.069 0.000 5.534 88 V HA -0.208 3.912 4.120 0.000 0.000 0.325 88 V C 0.367 176.388 176.094 -0.122 0.000 0.622 88 V CA 0.538 62.783 62.300 -0.091 0.000 1.198 88 V CB -2.941 28.822 31.823 -0.100 0.000 1.407 88 V HN 0.835 nan 8.190 nan 0.000 0.477 89 T N 1.993 116.483 114.554 -0.107 0.000 2.619 89 T HA 0.584 4.934 4.350 0.000 0.000 0.330 89 T C -0.019 174.590 174.700 -0.152 0.000 1.037 89 T CA -0.519 61.508 62.100 -0.123 0.000 1.005 89 T CB 1.194 70.003 68.868 -0.099 0.000 1.084 89 T HN 0.457 nan 8.240 nan 0.000 0.521 90 L N 1.159 122.284 121.223 -0.162 0.000 2.342 90 L HA 0.565 4.905 4.340 0.000 0.000 0.271 90 L C 0.023 176.800 176.870 -0.156 0.000 1.008 90 L CA -0.831 53.907 54.840 -0.169 0.000 0.818 90 L CB 1.985 43.931 42.059 -0.188 0.000 1.296 90 L HN 0.842 nan 8.230 nan 0.000 0.427 91 R N 1.195 121.617 120.500 -0.129 0.000 2.494 91 R HA 0.459 4.799 4.340 0.000 0.000 0.305 91 R C 0.802 177.031 176.300 -0.118 0.000 0.959 91 R CA -0.178 55.850 56.100 -0.120 0.000 0.864 91 R CB 0.460 30.714 30.300 -0.077 0.000 1.159 91 R HN 0.752 nan 8.270 nan 0.000 0.446 92 G N 2.955 111.656 108.800 -0.165 0.000 3.697 92 G HA2 -0.448 3.512 3.960 0.000 0.000 0.307 92 G HA3 -0.448 3.512 3.960 0.000 0.000 0.307 92 G C 0.994 175.929 174.900 0.059 0.000 1.169 92 G CA 1.414 46.442 45.100 -0.120 0.000 1.169 92 G HN 0.665 nan 8.290 nan 0.000 1.307 93 E N 0.016 120.261 120.200 0.074 0.000 2.007 93 E HA -0.147 4.203 4.350 0.000 0.000 0.203 93 E C 2.640 179.306 176.600 0.110 0.000 1.020 93 E CA 1.441 57.908 56.400 0.112 0.000 0.845 93 E CB -0.511 29.228 29.700 0.065 0.000 0.779 93 E HN 0.415 nan 8.360 nan 0.000 0.466 94 R N 0.411 120.942 120.500 0.052 0.000 2.127 94 R HA -0.084 4.256 4.340 0.000 0.000 0.238 94 R C 2.350 178.694 176.300 0.074 0.000 1.134 94 R CA 1.246 57.376 56.100 0.050 0.000 0.975 94 R CB -0.378 29.921 30.300 -0.001 0.000 0.865 94 R HN 0.250 nan 8.270 nan 0.000 0.447 95 M N -1.119 118.481 119.600 0.000 0.000 2.126 95 M HA -0.275 4.205 4.480 0.000 0.000 0.259 95 M C 1.385 177.707 176.300 0.035 0.000 1.073 95 M CA 1.880 57.132 55.300 -0.079 0.000 1.103 95 M CB -0.420 31.984 32.600 -0.327 0.000 1.284 95 M HN 0.290 nan 8.290 nan 0.000 0.420 96 W N 0.793 122.104 121.300 0.019 0.000 2.374 96 W HA -0.164 4.496 4.660 0.000 0.000 0.288 96 W C 2.404 178.980 176.519 0.096 0.000 1.218 96 W CA 1.213 58.599 57.345 0.068 0.000 1.245 96 W CB -0.890 28.571 29.460 0.002 0.000 1.126 96 W HN 0.465 nan 8.180 nan 0.000 0.545 97 E N 0.328 120.696 120.200 0.280 0.000 2.051 97 E HA -0.220 4.130 4.350 0.000 0.000 0.192 97 E C 2.067 178.750 176.600 0.139 0.000 0.991 97 E CA 1.183 57.684 56.400 0.167 0.000 0.799 97 E CB -0.904 28.870 29.700 0.124 0.000 0.748 97 E HN 0.207 nan 8.360 nan 0.000 0.449 98 F N 0.694 120.663 119.950 0.033 0.000 2.075 98 F HA -0.188 4.339 4.527 0.000 0.000 0.297 98 F C 2.171 177.995 175.800 0.040 0.000 1.113 98 F CA 1.378 59.371 58.000 -0.012 0.000 1.218 98 F CB -0.794 38.187 39.000 -0.031 0.000 0.984 98 F HN 0.038 nan 8.300 nan 0.000 0.472 99 F N 1.351 121.250 119.950 -0.086 0.000 2.287 99 F HA -0.150 4.377 4.527 0.000 0.000 0.301 99 F C 2.057 177.735 175.800 -0.202 0.000 1.069 99 F CA 1.685 59.579 58.000 -0.175 0.000 1.372 99 F CB -0.563 38.407 39.000 -0.049 0.000 1.056 99 F HN 0.078 nan 8.300 nan 0.000 0.523 100 E N 0.123 120.250 120.200 -0.121 0.000 2.014 100 E HA -0.096 4.254 4.350 0.000 0.000 0.190 100 E C 2.410 178.845 176.600 -0.274 0.000 0.980 100 E CA 1.118 57.407 56.400 -0.186 0.000 0.807 100 E CB -0.408 29.262 29.700 -0.051 0.000 0.770 100 E HN 0.267 nan 8.360 nan 0.000 0.451 101 R N 0.155 120.501 120.500 -0.256 0.000 2.170 101 R HA -0.092 4.248 4.340 0.000 0.000 0.242 101 R C 0.691 176.755 176.300 -0.392 0.000 1.145 101 R CA 0.505 56.438 56.100 -0.278 0.000 0.984 101 R CB -0.253 29.891 30.300 -0.260 0.000 0.869 101 R HN 0.165 nan 8.270 nan 0.000 0.455 102 L N 0.848 121.718 121.223 -0.588 0.000 2.399 102 L HA 0.099 4.439 4.340 0.000 0.000 0.266 102 L C 1.143 177.672 176.870 -0.568 0.000 1.114 102 L CA 0.471 54.937 54.840 -0.624 0.000 0.804 102 L CB 0.935 42.473 42.059 -0.867 0.000 1.146 102 L HN 0.469 nan 8.230 nan 0.000 0.451 103 I N 0.810 121.057 120.570 -0.538 0.000 4.124 103 I HA -0.473 3.697 4.170 0.000 0.000 0.108 103 I C 1.591 177.478 176.117 -0.383 0.000 0.470 103 I CA 1.640 62.603 61.300 -0.561 0.000 1.213 103 I CB -0.788 36.770 38.000 -0.736 0.000 1.074 103 I HN 0.818 nan 8.210 nan 0.000 0.185 104 T N 0.348 114.699 114.554 -0.340 0.000 2.770 104 T HA 0.047 4.397 4.350 0.000 0.000 0.263 104 T C 1.378 175.977 174.700 -0.169 0.000 1.039 104 T CA 2.178 64.141 62.100 -0.228 0.000 1.142 104 T CB 0.037 68.783 68.868 -0.203 0.000 0.868 104 T HN 0.477 nan 8.240 nan 0.000 0.435 105 I N -0.439 120.031 120.570 -0.167 0.000 4.774 105 I HA 0.443 4.613 4.170 0.000 0.000 0.330 105 I C 2.086 178.147 176.117 -0.093 0.000 1.287 105 I CA -0.001 61.235 61.300 -0.107 0.000 1.311 105 I CB -0.544 37.414 38.000 -0.071 0.000 1.315 105 I HN 0.058 nan 8.210 nan 0.000 0.459 106 A N 1.596 124.341 122.820 -0.125 0.000 1.844 106 A HA -0.151 4.169 4.320 0.000 0.000 0.214 106 A C 2.309 179.809 177.584 -0.140 0.000 1.217 106 A CA 2.732 54.734 52.037 -0.059 0.000 0.644 106 A CB -1.206 17.718 19.000 -0.126 0.000 0.850 106 A HN 0.121 nan 8.150 nan 0.000 0.456 107 V N 0.783 120.531 119.914 -0.278 0.000 2.332 107 V HA -0.180 3.940 4.120 0.000 0.000 0.248 107 V C -0.170 175.773 176.094 -0.252 0.000 1.055 107 V CA 2.505 64.560 62.300 -0.407 0.000 1.038 107 V CB -1.865 29.540 31.823 -0.697 0.000 0.651 107 V HN 0.404 nan 8.190 nan 0.000 0.450 108 P HA -0.176 nan 4.420 nan 0.000 0.217 108 P C 1.292 178.595 177.300 0.005 0.000 1.148 108 P CA 1.167 64.253 63.100 -0.023 0.000 0.828 108 P CB -0.136 31.528 31.700 -0.060 0.000 0.783 109 R N 1.027 121.505 120.500 -0.036 0.000 4.464 109 R HA 0.079 4.419 4.340 0.000 0.000 0.229 109 R C 0.555 176.845 176.300 -0.016 0.000 1.916 109 R CA -0.410 55.673 56.100 -0.028 0.000 1.601 109 R CB -1.498 28.777 30.300 -0.041 0.000 1.315 109 R HN 0.252 nan 8.270 nan 0.000 0.725 110 I N -0.997 119.600 120.570 0.045 0.000 3.110 110 I HA -0.159 4.011 4.170 0.000 0.000 0.305 110 I C 0.104 176.247 176.117 0.043 0.000 1.232 110 I CA 0.283 61.643 61.300 0.100 0.000 1.431 110 I CB 0.723 38.864 38.000 0.234 0.000 1.320 110 I HN 0.171 nan 8.210 nan 0.000 0.583 111 R N 1.520 122.048 120.500 0.047 0.000 2.334 111 R HA 0.198 4.538 4.340 0.000 0.000 0.212 111 R C 0.088 176.407 176.300 0.032 0.000 0.897 111 R CA 0.707 56.818 56.100 0.017 0.000 1.056 111 R CB -0.040 30.261 30.300 0.002 0.000 1.046 111 R HN 0.925 nan 8.270 nan 0.000 0.513 112 D N -2.192 118.247 120.400 0.065 0.000 4.276 112 D HA -0.132 4.508 4.640 0.000 0.000 0.222 112 D C -0.905 175.437 176.300 0.069 0.000 0.458 112 D CA -0.381 53.646 54.000 0.045 0.000 0.660 112 D CB -0.885 39.932 40.800 0.029 0.000 1.643 112 D HN 0.007 nan 8.370 nan 0.000 0.106 113 F N 2.426 122.362 119.950 -0.024 0.000 2.460 113 F HA 0.219 4.746 4.527 0.000 0.000 0.413 113 F C 0.417 176.209 175.800 -0.014 0.000 0.967 113 F CA 0.824 58.812 58.000 -0.021 0.000 1.122 113 F CB 0.440 39.416 39.000 -0.040 0.000 0.927 113 F HN -0.071 nan 8.300 nan 0.000 0.527 114 R N 3.952 124.190 120.500 -0.437 0.000 2.661 114 R HA 0.454 4.794 4.340 0.000 0.000 0.429 114 R C -0.724 175.345 176.300 -0.385 0.000 1.044 114 R CA 0.028 55.822 56.100 -0.509 0.000 1.065 114 R CB 0.785 30.958 30.300 -0.211 0.000 1.377 114 R HN 0.983 nan 8.270 nan 0.000 0.600 115 G N 0.699 109.222 108.800 -0.462 0.000 2.693 115 G HA2 0.010 3.970 3.960 0.000 0.000 0.290 115 G HA3 0.010 3.970 3.960 0.000 0.000 0.290 115 G C -2.051 173.132 174.900 0.472 0.000 1.378 115 G CA -1.003 44.138 45.100 0.069 0.000 1.120 115 G HN 0.048 nan 8.290 nan 0.000 0.609 116 L N 2.672 124.305 121.223 0.683 0.000 2.268 116 L HA 0.648 4.988 4.340 0.000 0.000 0.289 116 L C 1.243 178.355 176.870 0.403 0.000 1.064 116 L CA -0.188 54.921 54.840 0.448 0.000 0.824 116 L CB 1.114 43.296 42.059 0.205 0.000 1.202 116 L HN 0.749 nan 8.230 nan 0.000 0.433 117 S N 3.104 118.985 115.700 0.301 0.000 2.643 117 S HA 0.059 4.529 4.470 0.000 0.000 0.310 117 S C 1.190 175.983 174.600 0.323 0.000 1.253 117 S CA 0.475 58.826 58.200 0.252 0.000 1.047 117 S CB 0.510 63.820 63.200 0.185 0.000 0.767 117 S HN 0.775 nan 8.310 nan 0.000 0.498 118 A N 4.541 127.477 122.820 0.193 0.000 2.348 118 A HA 0.287 4.607 4.320 0.000 0.000 0.224 118 A C 1.460 178.869 177.584 -0.293 0.000 1.227 118 A CA -0.170 51.887 52.037 0.033 0.000 0.885 118 A CB 0.082 18.954 19.000 -0.214 0.000 0.933 118 A HN 0.865 nan 8.150 nan 0.000 0.506 119 K N 0.089 120.432 120.400 -0.096 0.000 2.367 119 K HA 0.108 4.428 4.320 0.000 0.000 0.194 119 K C 0.649 177.328 176.600 0.132 0.000 1.027 119 K CA 0.379 56.670 56.287 0.007 0.000 1.075 119 K CB 0.396 32.962 32.500 0.111 0.000 0.845 119 K HN 0.241 nan 8.250 nan 0.000 0.529 120 S N 2.157 117.897 115.700 0.067 0.000 2.701 120 S HA 0.327 4.797 4.470 0.000 0.000 0.317 120 S C -0.490 174.271 174.600 0.269 0.000 1.149 120 S CA -0.714 57.609 58.200 0.205 0.000 1.052 120 S CB -0.918 62.410 63.200 0.214 0.000 1.257 120 S HN 0.304 nan 8.310 nan 0.000 0.532 121 F N 0.326 120.219 119.950 -0.095 0.000 2.985 121 F HA 0.307 4.834 4.527 0.000 0.000 0.332 121 F C -1.590 174.100 175.800 -0.184 0.000 1.126 121 F CA -1.604 56.252 58.000 -0.240 0.000 0.884 121 F CB 0.185 38.675 39.000 -0.850 0.000 1.361 121 F HN 0.144 nan 8.300 nan 0.000 0.450 122 D N 1.243 121.502 120.400 -0.234 0.000 2.350 122 D HA 0.277 4.917 4.640 0.000 0.000 0.249 122 D C 0.913 176.844 176.300 -0.614 0.000 1.119 122 D CA 0.114 53.928 54.000 -0.312 0.000 0.886 122 D CB 1.601 42.297 40.800 -0.173 0.000 1.195 122 D HN 0.911 nan 8.370 nan 0.000 0.437 123 G N 1.118 109.636 108.800 -0.470 0.000 3.094 123 G HA2 -0.186 3.774 3.960 0.000 0.000 0.208 123 G HA3 -0.186 3.774 3.960 0.000 0.000 0.208 123 G C 1.385 176.088 174.900 -0.327 0.000 1.189 123 G CA 0.099 44.915 45.100 -0.473 0.000 0.856 123 G HN 0.247 nan 8.290 nan 0.000 0.510 124 R N -0.267 120.059 120.500 -0.290 0.000 2.195 124 R HA 0.317 4.657 4.340 0.000 0.000 0.197 124 R C 1.338 177.540 176.300 -0.164 0.000 0.990 124 R CA 1.056 57.048 56.100 -0.179 0.000 1.048 124 R CB 0.371 30.595 30.300 -0.127 0.000 0.997 124 R HN 0.302 nan 8.270 nan 0.000 0.502 125 G N 0.440 109.115 108.800 -0.208 0.000 2.325 125 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 125 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 125 G C -1.477 173.411 174.900 -0.020 0.000 1.087 125 G CA -0.425 44.613 45.100 -0.104 0.000 0.811 125 G HN 0.323 nan 8.290 nan 0.000 0.486 126 N N -0.435 118.231 118.700 -0.057 0.000 2.324 126 N HA 0.570 5.310 4.740 0.000 0.000 0.285 126 N C -1.275 174.300 175.510 0.108 0.000 1.076 126 N CA -0.685 52.405 53.050 0.066 0.000 0.864 126 N CB 1.318 39.816 38.487 0.019 0.000 1.632 126 N HN 0.141 nan 8.380 nan 0.000 0.478 127 Y N 0.565 120.982 120.300 0.195 0.000 2.310 127 Y HA 0.542 5.092 4.550 0.000 0.000 0.326 127 Y C 0.230 176.229 175.900 0.165 0.000 1.151 127 Y CA -0.297 57.945 58.100 0.236 0.000 1.195 127 Y CB 1.496 40.028 38.460 0.121 0.000 1.210 127 Y HN 0.528 nan 8.280 nan 0.000 0.483 128 S N 3.802 119.689 115.700 0.312 0.000 2.721 128 S HA 0.638 5.108 4.470 0.000 0.000 0.264 128 S C -0.811 173.920 174.600 0.218 0.000 1.161 128 S CA -0.988 57.342 58.200 0.216 0.000 1.113 128 S CB 0.205 63.489 63.200 0.141 0.000 1.079 128 S HN 0.651 nan 8.310 nan 0.000 0.479 129 M N 1.024 120.756 119.600 0.219 0.000 2.598 129 M HA 0.977 5.457 4.480 0.000 0.000 0.317 129 M C -0.222 176.159 176.300 0.135 0.000 1.179 129 M CA -0.670 54.743 55.300 0.187 0.000 0.936 129 M CB 1.896 34.628 32.600 0.220 0.000 1.713 129 M HN 0.522 nan 8.290 nan 0.000 0.460 130 G N 0.662 109.523 108.800 0.102 0.000 2.590 130 G HA2 0.529 4.489 3.960 0.000 0.000 0.310 130 G HA3 0.529 4.489 3.960 0.000 0.000 0.310 130 G C 0.297 175.227 174.900 0.049 0.000 1.347 130 G CA -0.827 44.319 45.100 0.075 0.000 0.963 130 G HN 1.060 nan 8.290 nan 0.000 0.494 131 V N 0.198 120.133 119.914 0.035 0.000 3.217 131 V HA 0.085 4.205 4.120 0.000 0.000 0.264 131 V C 1.807 177.895 176.094 -0.010 0.000 1.135 131 V CA 0.936 63.234 62.300 -0.004 0.000 1.142 131 V CB -0.926 30.884 31.823 -0.022 0.000 0.754 131 V HN 0.935 nan 8.190 nan 0.000 0.484 132 R N 0.185 120.688 120.500 0.006 0.000 4.024 132 R HA -0.225 4.115 4.340 0.000 0.000 0.391 132 R C 0.443 176.734 176.300 -0.016 0.000 1.157 132 R CA 1.805 57.906 56.100 0.003 0.000 1.215 132 R CB -1.357 28.949 30.300 0.010 0.000 1.738 132 R HN 0.895 nan 8.270 nan 0.000 0.566 133 E N 0.787 120.964 120.200 -0.039 0.000 2.879 133 E HA -0.014 4.336 4.350 0.000 0.000 0.345 133 E C -1.268 175.251 176.600 -0.134 0.000 0.955 133 E CA -0.285 56.075 56.400 -0.067 0.000 0.801 133 E CB 0.969 30.635 29.700 -0.057 0.000 1.324 133 E HN 0.160 nan 8.360 nan 0.000 0.417 134 Q N 5.559 125.260 119.800 -0.164 0.000 2.264 134 Q HA -0.026 4.314 4.340 0.000 0.000 0.296 134 Q C 1.291 177.005 176.000 -0.475 0.000 1.103 134 Q CA 0.419 56.006 55.803 -0.359 0.000 0.967 134 Q CB 0.061 28.649 28.738 -0.251 0.000 1.090 134 Q HN 0.705 nan 8.270 nan 0.000 0.379 135 I N 3.369 123.537 120.570 -0.671 0.000 3.233 135 I HA -0.229 3.941 4.170 0.000 0.000 0.287 135 I C 0.317 176.196 176.117 -0.397 0.000 1.329 135 I CA 0.252 61.276 61.300 -0.459 0.000 1.385 135 I CB -0.202 37.580 38.000 -0.363 0.000 1.053 135 I HN 0.708 nan 8.210 nan 0.000 0.525 136 I N -0.697 119.597 120.570 -0.460 0.000 5.588 136 I HA -0.320 3.850 4.170 0.000 0.000 0.194 136 I C 0.857 177.011 176.117 0.062 0.000 1.813 136 I CA 0.536 61.751 61.300 -0.142 0.000 1.983 136 I CB -3.314 34.665 38.000 -0.036 0.000 3.358 136 I HN 0.586 nan 8.210 nan 0.000 0.182 137 F N 1.577 121.559 119.950 0.054 0.000 2.668 137 F HA 0.209 4.736 4.527 0.000 0.000 0.338 137 F C -1.131 174.747 175.800 0.129 0.000 1.194 137 F CA -1.674 56.359 58.000 0.055 0.000 1.385 137 F CB -1.071 37.939 39.000 0.017 0.000 1.088 137 F HN -0.105 nan 8.300 nan 0.000 0.624 138 P HA -0.201 nan 4.420 nan 0.000 0.090 138 P C -0.503 176.941 177.300 0.240 0.000 0.629 138 P CA 1.094 64.379 63.100 0.307 0.000 1.141 138 P CB -0.169 31.617 31.700 0.144 0.000 1.625 139 E N 1.342 121.703 120.200 0.268 0.000 2.316 139 E HA 0.328 4.678 4.350 0.000 0.000 0.258 139 E C 0.371 176.978 176.600 0.012 0.000 0.952 139 E CA -1.452 55.048 56.400 0.167 0.000 0.818 139 E CB 1.218 31.059 29.700 0.236 0.000 1.260 139 E HN 0.063 nan 8.360 nan 0.000 0.416 140 I N 2.713 123.279 120.570 -0.006 0.000 3.051 140 I HA -0.139 4.031 4.170 0.000 0.000 0.290 140 I C 0.371 176.409 176.117 -0.132 0.000 1.166 140 I CA 0.821 62.081 61.300 -0.066 0.000 1.479 140 I CB -0.545 37.435 38.000 -0.033 0.000 1.505 140 I HN 0.406 nan 8.210 nan 0.000 0.654 141 D N 5.541 125.767 120.400 -0.289 0.000 3.082 141 D HA -0.248 4.392 4.640 0.000 0.000 0.234 141 D C 0.963 177.075 176.300 -0.314 0.000 1.159 141 D CA 0.612 54.354 54.000 -0.430 0.000 0.875 141 D CB -0.008 40.668 40.800 -0.207 0.000 0.946 141 D HN 0.607 nan 8.370 nan 0.000 0.411 142 Y N 0.968 121.288 120.300 0.033 0.000 2.073 142 Y HA -0.349 4.201 4.550 0.000 0.000 0.270 142 Y C 2.205 178.112 175.900 0.011 0.000 1.226 142 Y CA 2.196 60.314 58.100 0.030 0.000 1.117 142 Y CB -1.145 37.337 38.460 0.036 0.000 0.939 142 Y HN 0.336 nan 8.280 nan 0.000 0.504 143 D N 0.478 121.096 120.400 0.364 0.000 2.317 143 D HA -0.094 4.546 4.640 0.000 0.000 0.211 143 D C 0.302 176.652 176.300 0.082 0.000 0.966 143 D CA 0.833 54.947 54.000 0.190 0.000 0.876 143 D CB -0.277 40.642 40.800 0.200 0.000 0.927 143 D HN 0.500 nan 8.370 nan 0.000 0.519 144 K N 1.202 121.623 120.400 0.036 0.000 3.205 144 K HA 0.226 4.546 4.320 0.000 0.000 0.202 144 K C 0.495 177.087 176.600 -0.013 0.000 1.160 144 K CA -0.359 55.929 56.287 0.001 0.000 0.995 144 K CB 1.703 34.192 32.500 -0.019 0.000 1.041 144 K HN 0.029 nan 8.250 nan 0.000 0.507 145 V N -2.856 117.062 119.914 0.006 0.000 6.323 145 V HA 0.363 4.483 4.120 0.000 0.000 0.271 145 V C 0.283 176.378 176.094 0.003 0.000 1.576 145 V CA -0.193 62.110 62.300 0.005 0.000 0.608 145 V CB 0.249 32.089 31.823 0.027 0.000 1.450 145 V HN 0.138 nan 8.190 nan 0.000 0.364 146 D N -0.846 119.557 120.400 0.006 0.000 2.299 146 D HA 0.276 4.916 4.640 0.000 0.000 0.243 146 D C -0.067 176.232 176.300 -0.001 0.000 0.982 146 D CA -0.892 53.109 54.000 0.001 0.000 0.924 146 D CB 1.389 42.190 40.800 0.001 0.000 1.238 146 D HN 0.690 nan 8.370 nan 0.000 0.484 147 R N 2.588 123.086 120.500 -0.003 0.000 2.504 147 R HA 0.181 4.521 4.340 0.000 0.000 0.291 147 R C 0.418 176.713 176.300 -0.007 0.000 0.974 147 R CA 0.450 56.547 56.100 -0.005 0.000 1.077 147 R CB -0.794 29.502 30.300 -0.006 0.000 0.926 147 R HN 0.599 nan 8.270 nan 0.000 0.407 148 V N 1.956 121.865 119.914 -0.008 0.000 3.440 148 V HA -0.299 3.821 4.120 0.000 0.000 0.377 148 V C -0.647 175.437 176.094 -0.017 0.000 2.191 148 V CA 0.949 63.241 62.300 -0.013 0.000 2.193 148 V CB -0.373 31.443 31.823 -0.011 0.000 1.831 148 V HN 1.073 nan 8.190 nan 0.000 0.510 149 R N 0.414 120.900 120.500 -0.023 0.000 2.921 149 R HA 0.789 5.129 4.340 0.000 0.000 0.268 149 R C -0.025 176.259 176.300 -0.027 0.000 1.008 149 R CA 0.115 56.198 56.100 -0.028 0.000 0.876 149 R CB 0.930 31.198 30.300 -0.053 0.000 1.395 149 R HN 2.974 nan 8.270 nan 0.000 0.443 150 G N 0.546 109.330 108.800 -0.027 0.000 2.397 150 G HA2 0.386 4.346 3.960 0.000 0.000 0.453 150 G HA3 0.386 4.346 3.960 0.000 0.000 0.453 150 G C -1.706 173.196 174.900 0.003 0.000 1.579 150 G CA -0.370 44.721 45.100 -0.016 0.000 0.906 150 G HN 0.724 nan 8.290 nan 0.000 0.675 151 L N -1.605 119.628 121.223 0.017 0.000 2.892 151 L HA 0.993 5.333 4.340 0.000 0.000 0.269 151 L C -1.409 175.490 176.870 0.048 0.000 1.058 151 L CA -1.197 53.664 54.840 0.035 0.000 0.923 151 L CB 1.288 43.380 42.059 0.056 0.000 1.518 151 L HN 0.411 nan 8.230 nan 0.000 0.402 152 D N 0.316 120.746 120.400 0.050 0.000 2.374 152 D HA 0.833 5.473 4.640 0.000 0.000 0.239 152 D C -0.860 175.486 176.300 0.077 0.000 0.991 152 D CA 0.068 54.106 54.000 0.063 0.000 0.960 152 D CB 2.539 43.368 40.800 0.049 0.000 1.284 152 D HN 0.653 nan 8.370 nan 0.000 0.512 153 I N 0.132 120.762 120.570 0.100 0.000 2.692 153 I HA 0.238 4.408 4.170 0.000 0.000 0.293 153 I C -0.931 175.263 176.117 0.129 0.000 1.200 153 I CA -0.492 60.879 61.300 0.119 0.000 1.036 153 I CB 2.599 40.717 38.000 0.196 0.000 1.258 153 I HN 0.044 nan 8.210 nan 0.000 0.421 154 T N 5.714 120.327 114.554 0.099 0.000 2.890 154 T HA 0.409 4.759 4.350 0.000 0.000 0.295 154 T C 0.710 175.457 174.700 0.078 0.000 0.993 154 T CA -0.301 61.860 62.100 0.102 0.000 0.979 154 T CB 1.766 70.672 68.868 0.062 0.000 0.967 154 T HN 0.271 nan 8.240 nan 0.000 0.441 155 I N 1.844 122.484 120.570 0.116 0.000 2.130 155 I HA -0.018 4.152 4.170 0.000 0.000 0.234 155 I C 0.920 177.036 176.117 -0.002 0.000 1.067 155 I CA 0.948 62.275 61.300 0.046 0.000 1.339 155 I CB -0.535 37.516 38.000 0.085 0.000 1.073 155 I HN 0.842 nan 8.210 nan 0.000 0.405 156 T N 0.716 115.299 114.554 0.048 0.000 2.340 156 T HA -0.145 4.205 4.350 0.000 0.000 0.534 156 T C -0.100 174.590 174.700 -0.017 0.000 0.845 156 T CA 0.574 62.681 62.100 0.013 0.000 2.838 156 T CB -1.709 67.147 68.868 -0.020 0.000 1.755 156 T HN 0.580 nan 8.240 nan 0.000 0.500 157 T N 1.199 115.765 114.554 0.021 0.000 2.950 157 T HA 0.682 5.032 4.350 0.000 0.000 0.288 157 T C 1.193 175.894 174.700 0.002 0.000 1.035 157 T CA 0.002 62.106 62.100 0.007 0.000 1.028 157 T CB 1.401 70.309 68.868 0.067 0.000 1.109 157 T HN 0.859 nan 8.240 nan 0.000 0.514 158 T N 1.324 115.873 114.554 -0.008 0.000 4.029 158 T HA 0.491 4.841 4.350 0.000 0.000 0.226 158 T C 0.296 174.981 174.700 -0.025 0.000 0.838 158 T CA -0.505 61.582 62.100 -0.021 0.000 0.907 158 T CB -1.046 67.808 68.868 -0.025 0.000 1.296 158 T HN 0.712 nan 8.240 nan 0.000 0.711 159 A N 1.509 124.323 122.820 -0.010 0.000 2.249 159 A HA 0.506 4.826 4.320 0.000 0.000 0.314 159 A C 0.996 178.557 177.584 -0.038 0.000 1.290 159 A CA -0.993 51.033 52.037 -0.018 0.000 0.893 159 A CB 0.671 19.689 19.000 0.029 0.000 1.165 159 A HN 0.574 nan 8.150 nan 0.000 0.530 160 K N 0.883 121.255 120.400 -0.047 0.000 2.504 160 K HA 0.044 4.364 4.320 0.000 0.000 0.195 160 K C 0.403 176.977 176.600 -0.042 0.000 1.036 160 K CA 0.981 57.242 56.287 -0.042 0.000 0.984 160 K CB 0.158 32.639 32.500 -0.032 0.000 0.788 160 K HN 0.507 nan 8.250 nan 0.000 0.488 161 S N 0.811 116.486 115.700 -0.042 0.000 2.649 161 S HA 0.034 4.504 4.470 0.000 0.000 0.274 161 S C 0.102 174.676 174.600 -0.043 0.000 1.176 161 S CA -0.884 57.288 58.200 -0.046 0.000 0.988 161 S CB 1.049 64.244 63.200 -0.009 0.000 1.071 161 S HN 0.289 nan 8.310 nan 0.000 0.478 162 D N 3.551 123.866 120.400 -0.142 0.000 2.203 162 D HA -0.261 4.379 4.640 0.000 0.000 0.199 162 D C 1.250 177.648 176.300 0.164 0.000 0.997 162 D CA 1.602 55.473 54.000 -0.215 0.000 0.863 162 D CB -0.285 39.982 40.800 -0.889 0.000 0.928 162 D HN 0.825 nan 8.370 nan 0.000 0.458 163 E N 1.301 121.571 120.200 0.117 0.000 2.033 163 E HA -0.270 4.080 4.350 0.000 0.000 0.199 163 E C 1.709 178.446 176.600 0.229 0.000 1.011 163 E CA 1.428 57.944 56.400 0.193 0.000 0.815 163 E CB -0.162 29.624 29.700 0.143 0.000 0.755 163 E HN 0.458 nan 8.360 nan 0.000 0.451 164 E N -0.479 119.804 120.200 0.138 0.000 2.455 164 E HA -0.122 4.228 4.350 0.000 0.000 0.202 164 E C 1.745 178.433 176.600 0.147 0.000 1.045 164 E CA 0.462 56.874 56.400 0.019 0.000 0.872 164 E CB -0.155 29.397 29.700 -0.246 0.000 0.792 164 E HN 0.454 nan 8.360 nan 0.000 0.542 165 G N 0.903 109.863 108.800 0.268 0.000 2.494 165 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 165 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 165 G C 1.591 176.782 174.900 0.485 0.000 1.140 165 G CA -0.032 45.341 45.100 0.455 0.000 0.801 165 G HN 0.043 nan 8.290 nan 0.000 0.536 166 R N 0.917 121.603 120.500 0.310 0.000 2.066 166 R HA 0.158 4.498 4.340 0.000 0.000 0.232 166 R C 2.958 179.251 176.300 -0.012 0.000 1.131 166 R CA 1.395 57.478 56.100 -0.029 0.000 0.955 166 R CB -0.629 29.612 30.300 -0.098 0.000 0.851 166 R HN 0.273 nan 8.270 nan 0.000 0.432 167 A N 1.250 124.165 122.820 0.158 0.000 1.883 167 A HA -0.115 4.205 4.320 0.000 0.000 0.217 167 A C 1.083 178.753 177.584 0.142 0.000 1.186 167 A CA 0.815 52.966 52.037 0.191 0.000 0.624 167 A CB -0.707 18.564 19.000 0.452 0.000 0.822 167 A HN 0.194 nan 8.150 nan 0.000 0.444 168 L N -0.347 120.980 121.223 0.172 0.000 2.476 168 L HA 0.170 4.510 4.340 0.000 0.000 0.264 168 L C 1.291 178.250 176.870 0.148 0.000 1.224 168 L CA 1.189 56.104 54.840 0.124 0.000 0.821 168 L CB 0.826 43.019 42.059 0.223 0.000 1.101 168 L HN 0.684 nan 8.230 nan 0.000 0.488 169 L N 1.058 122.426 121.223 0.242 0.000 3.470 169 L HA -0.419 3.921 4.340 0.000 0.000 0.128 169 L C 1.898 179.091 176.870 0.538 0.000 4.405 169 L CA 1.582 56.802 54.840 0.633 0.000 0.603 169 L CB -1.898 40.250 42.059 0.149 0.000 3.528 169 L HN 0.751 nan 8.230 nan 0.000 0.821 170 A N -0.371 122.740 122.820 0.485 0.000 1.917 170 A HA -0.056 4.264 4.320 0.000 0.000 0.219 170 A C 2.289 180.012 177.584 0.231 0.000 1.182 170 A CA 3.393 55.706 52.037 0.460 0.000 0.633 170 A CB -0.795 18.427 19.000 0.369 0.000 0.819 170 A HN 0.839 nan 8.150 nan 0.000 0.448 171 A N -1.293 121.566 122.820 0.065 0.000 2.032 171 A HA -0.006 4.314 4.320 0.000 0.000 0.221 171 A C 1.778 179.409 177.584 0.079 0.000 1.165 171 A CA 1.773 53.807 52.037 -0.004 0.000 0.645 171 A CB -0.633 18.270 19.000 -0.161 0.000 0.807 171 A HN 0.477 nan 8.150 nan 0.000 0.453 172 F N -1.252 118.865 119.950 0.278 0.000 2.152 172 F HA 0.180 4.707 4.527 0.000 0.000 0.274 172 F C 1.398 177.141 175.800 -0.096 0.000 1.136 172 F CA 0.947 58.961 58.000 0.023 0.000 1.117 172 F CB -0.102 39.011 39.000 0.188 0.000 1.060 172 F HN 0.143 nan 8.300 nan 0.000 0.509 173 D N -2.184 118.342 120.400 0.211 0.000 2.742 173 D HA 0.017 4.657 4.640 0.000 0.000 0.302 173 D C -0.705 175.608 176.300 0.021 0.000 1.588 173 D CA -0.108 53.918 54.000 0.043 0.000 0.873 173 D CB -0.126 40.607 40.800 -0.112 0.000 1.418 173 D HN -0.004 nan 8.370 nan 0.000 0.420 174 F N 4.089 124.033 119.950 -0.011 0.000 2.546 174 F HA 0.059 4.586 4.527 0.000 0.000 0.388 174 F C -0.843 174.878 175.800 -0.133 0.000 1.051 174 F CA -0.988 56.883 58.000 -0.216 0.000 1.130 174 F CB 0.962 39.717 39.000 -0.408 0.000 1.044 174 F HN -0.076 nan 8.300 nan 0.000 0.553 175 P HA -0.268 nan 4.420 nan 0.000 0.216 175 P C 0.844 178.361 177.300 0.360 0.000 1.157 175 P CA 1.412 64.583 63.100 0.119 0.000 0.880 175 P CB 0.048 31.820 31.700 0.119 0.000 0.791 176 F N -1.654 118.512 119.950 0.359 0.000 1.604 176 F HA -0.292 4.235 4.527 0.000 0.000 0.166 176 F C 1.157 177.117 175.800 0.266 0.000 0.130 176 F CA 1.110 59.307 58.000 0.329 0.000 0.510 176 F CB -1.135 38.000 39.000 0.224 0.000 2.118 176 F HN 0.073 nan 8.300 nan 0.000 0.584 177 R N 1.078 121.843 120.500 0.440 0.000 2.522 177 R HA 0.350 4.690 4.340 0.000 0.000 0.273 177 R C -1.212 175.171 176.300 0.139 0.000 1.133 177 R CA -0.842 55.399 56.100 0.235 0.000 0.969 177 R CB 1.581 32.003 30.300 0.204 0.000 1.235 177 R HN 0.419 nan 8.270 nan 0.000 0.433 178 K N 0.000 120.457 120.400 0.096 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.319 56.287 0.054 0.000 0.838 178 K CB 0.000 32.529 32.500 0.049 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543