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 1qbg_1_B DATA FIRST_RESID 3 DATA SEQUENCE RRALIVLAHS ERTSFNYAMK EAAAAALKKK GWEVVESDLY AMNFNPIISR DATA SEQUENCE KDITGKLKDP ANFQYPAESV LAYKEGHLSP DIVAEQKKLE AADLVIFQFP DATA SEQUENCE LQWFGVPAIL KGWFERVFIG EFAYTYAAMY DKGPFRSKKA VLSITTGGSG DATA SEQUENCE SMYSLQGIHG DMNVILWPIQ SGILHFCGFQ VLEPQLTYSI GHTPADARIQ DATA SEQUENCE ILEGWKKRLE NIWDETPLYF APSSLFDLNF QAGFLMKKEV QDEEKNKKFG DATA SEQUENCE LSVGHHLGKS IPTDNQIKAR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 175.995 176.300 -0.509 0.000 0.893 3 R CA 0.000 55.475 56.100 -1.041 0.000 0.921 3 R CB 0.000 29.948 30.300 -0.588 0.000 0.687 4 R N 0.692 121.069 120.500 -0.204 0.000 2.476 4 R HA 0.658 5.033 4.340 0.058 0.000 0.305 4 R C -1.411 175.056 176.300 0.279 0.000 0.965 4 R CA -0.094 56.053 56.100 0.079 0.000 0.867 4 R CB 2.126 32.435 30.300 0.016 0.000 1.176 4 R HN 0.193 nan 8.270 nan 0.000 0.447 5 A N 3.114 126.120 122.820 0.310 0.000 2.356 5 A HA 0.734 5.089 4.320 0.058 0.000 0.323 5 A C -1.631 175.988 177.584 0.059 0.000 1.119 5 A CA -0.633 51.511 52.037 0.179 0.000 0.790 5 A CB 1.407 20.421 19.000 0.024 0.000 1.273 5 A HN 0.528 nan 8.150 nan 0.000 0.452 6 L N 1.876 123.099 121.223 -0.000 0.000 2.409 6 L HA 0.719 5.093 4.340 0.058 0.000 0.272 6 L C -1.440 175.332 176.870 -0.163 0.000 0.980 6 L CA -0.186 54.621 54.840 -0.055 0.000 0.826 6 L CB 1.274 43.322 42.059 -0.019 0.000 1.268 6 L HN 0.559 nan 8.230 nan 0.000 0.407 7 I N 6.072 126.537 120.570 -0.174 0.000 2.354 7 I HA 0.368 4.572 4.170 0.058 0.000 0.286 7 I C -0.672 175.275 176.117 -0.285 0.000 1.007 7 I CA -0.882 60.284 61.300 -0.223 0.000 1.167 7 I CB 1.709 39.617 38.000 -0.153 0.000 1.320 7 I HN 0.285 nan 8.210 nan 0.000 0.458 8 V N 7.197 126.841 119.914 -0.450 0.000 2.348 8 V HA 0.262 4.417 4.120 0.058 0.000 0.270 8 V C -0.063 175.860 176.094 -0.284 0.000 1.037 8 V CA -0.491 61.499 62.300 -0.517 0.000 0.872 8 V CB 1.282 32.540 31.823 -0.941 0.000 1.002 8 V HN 0.431 nan 8.190 nan 0.000 0.464 9 L N 5.022 126.138 121.223 -0.178 0.000 2.322 9 L HA 0.839 5.214 4.340 0.058 0.000 0.279 9 L C 0.426 177.312 176.870 0.027 0.000 1.036 9 L CA -0.013 54.811 54.840 -0.027 0.000 0.807 9 L CB 1.614 43.682 42.059 0.015 0.000 1.226 9 L HN 0.634 nan 8.230 nan 0.000 0.433 10 A N 4.518 127.423 122.820 0.142 0.000 3.248 10 A HA 0.451 4.806 4.320 0.058 0.000 0.315 10 A C -0.875 176.893 177.584 0.307 0.000 0.974 10 A CA -0.334 51.826 52.037 0.205 0.000 0.939 10 A CB -0.596 18.466 19.000 0.103 0.000 1.061 10 A HN 0.752 nan 8.150 nan 0.000 0.481 11 H N 0.286 119.466 119.070 0.183 0.000 2.954 11 H HA 0.305 4.897 4.556 0.059 0.000 0.361 11 H C 0.833 175.973 175.328 -0.313 0.000 1.122 11 H CA 0.333 56.352 56.048 -0.049 0.000 1.217 11 H CB 2.533 32.299 29.762 0.007 0.000 1.776 11 H HN 0.391 nan 8.280 nan 0.000 0.533 12 S N 2.699 117.945 115.700 -0.756 0.000 2.395 12 S HA 0.005 4.510 4.470 0.058 0.000 0.225 12 S C 0.375 174.877 174.600 -0.163 0.000 1.027 12 S CA 0.193 57.952 58.200 -0.736 0.000 0.965 12 S CB 0.278 62.874 63.200 -1.008 0.000 0.812 12 S HN 0.496 nan 8.310 nan 0.000 0.482 13 E N 1.262 121.516 120.200 0.090 0.000 2.331 13 E HA 0.369 4.754 4.350 0.058 0.000 0.272 13 E C 0.231 176.726 176.600 -0.175 0.000 1.036 13 E CA -0.241 56.148 56.400 -0.019 0.000 0.864 13 E CB 0.939 30.665 29.700 0.043 0.000 1.035 13 E HN 0.189 nan 8.360 nan 0.000 0.408 14 R N 0.074 120.369 120.500 -0.342 0.000 2.300 14 R HA 0.014 4.388 4.340 0.058 0.000 0.199 14 R C 1.528 177.619 176.300 -0.348 0.000 0.920 14 R CA 0.699 56.358 56.100 -0.737 0.000 1.046 14 R CB 0.114 29.906 30.300 -0.846 0.000 0.984 14 R HN 0.566 nan 8.270 nan 0.000 0.493 15 T N -2.672 111.771 114.554 -0.185 0.000 3.086 15 T HA 0.140 4.525 4.350 0.058 0.000 0.250 15 T C 0.738 175.399 174.700 -0.064 0.000 1.074 15 T CA -0.131 61.917 62.100 -0.087 0.000 0.988 15 T CB 0.005 68.835 68.868 -0.064 0.000 0.988 15 T HN 0.064 nan 8.240 nan 0.000 0.530 16 S N 0.046 115.664 115.700 -0.135 0.000 2.652 16 S HA 0.482 4.987 4.470 0.058 0.000 0.270 16 S C 0.591 175.140 174.600 -0.085 0.000 1.243 16 S CA -0.858 57.227 58.200 -0.192 0.000 0.999 16 S CB 0.623 63.398 63.200 -0.707 0.000 0.973 16 S HN 0.110 nan 8.310 nan 0.000 0.544 17 F N 1.588 121.430 119.950 -0.180 0.000 2.293 17 F HA 0.001 4.561 4.527 0.055 0.000 0.300 17 F C 2.194 177.903 175.800 -0.150 0.000 1.086 17 F CA 1.292 59.214 58.000 -0.130 0.000 1.375 17 F CB -0.417 38.511 39.000 -0.120 0.000 1.045 17 F HN 0.660 nan 8.300 nan 0.000 0.516 18 N N -0.794 117.833 118.700 -0.120 0.000 2.120 18 N HA -0.258 4.516 4.740 0.058 0.000 0.188 18 N C 1.831 177.243 175.510 -0.163 0.000 1.024 18 N CA 1.415 54.376 53.050 -0.147 0.000 0.852 18 N CB -0.517 37.919 38.487 -0.085 0.000 1.003 18 N HN 0.374 nan 8.380 nan 0.000 0.424 19 Y N 1.663 121.801 120.300 -0.269 0.000 2.242 19 Y HA -0.063 4.521 4.550 0.056 0.000 0.291 19 Y C 2.348 178.129 175.900 -0.199 0.000 1.137 19 Y CA 1.309 59.295 58.100 -0.190 0.000 1.181 19 Y CB -0.364 37.992 38.460 -0.173 0.000 0.989 19 Y HN 0.038 nan 8.280 nan 0.000 0.527 20 A N 0.077 122.776 122.820 -0.202 0.000 1.902 20 A HA -0.200 4.154 4.320 0.058 0.000 0.217 20 A C 2.234 179.579 177.584 -0.399 0.000 1.181 20 A CA 1.914 53.763 52.037 -0.313 0.000 0.623 20 A CB -0.650 18.095 19.000 -0.425 0.000 0.818 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 M N -0.747 118.563 119.600 -0.483 0.000 2.229 21 M HA -0.083 4.432 4.480 0.058 0.000 0.264 21 M C 2.149 178.398 176.300 -0.085 0.000 1.063 21 M CA 1.301 56.415 55.300 -0.310 0.000 1.114 21 M CB -0.631 31.714 32.600 -0.424 0.000 1.387 21 M HN 0.418 nan 8.290 nan 0.000 0.420 22 K N 0.704 120.979 120.400 -0.207 0.000 2.062 22 K HA -0.133 4.222 4.320 0.058 0.000 0.205 22 K C 1.599 178.049 176.600 -0.250 0.000 1.051 22 K CA 1.182 57.349 56.287 -0.201 0.000 0.941 22 K CB 0.058 32.375 32.500 -0.306 0.000 0.719 22 K HN 0.234 nan 8.250 nan 0.000 0.440 23 E N 0.359 120.345 120.200 -0.357 0.000 2.152 23 E HA -0.087 4.298 4.350 0.058 0.000 0.192 23 E C 1.876 178.369 176.600 -0.178 0.000 0.983 23 E CA 0.919 57.144 56.400 -0.292 0.000 0.818 23 E CB -0.082 29.435 29.700 -0.305 0.000 0.758 23 E HN 0.358 nan 8.360 nan 0.000 0.467 24 A N 1.421 124.156 122.820 -0.142 0.000 1.898 24 A HA -0.053 4.302 4.320 0.058 0.000 0.216 24 A C 2.402 179.887 177.584 -0.166 0.000 1.181 24 A CA 1.830 53.805 52.037 -0.103 0.000 0.620 24 A CB -0.459 18.530 19.000 -0.019 0.000 0.819 24 A HN 0.256 nan 8.150 nan 0.000 0.442 25 A N -0.067 122.657 122.820 -0.160 0.000 1.898 25 A HA 0.184 4.539 4.320 0.058 0.000 0.216 25 A C 2.514 179.934 177.584 -0.274 0.000 1.181 25 A CA 2.026 53.870 52.037 -0.322 0.000 0.620 25 A CB -1.046 17.862 19.000 -0.155 0.000 0.819 25 A HN 1.033 nan 8.150 nan 0.000 0.442 26 A N -0.052 122.653 122.820 -0.191 0.000 1.908 26 A HA 0.123 4.477 4.320 0.058 0.000 0.218 26 A C 2.520 180.023 177.584 -0.135 0.000 1.181 26 A CA 2.266 54.209 52.037 -0.156 0.000 0.627 26 A CB -1.076 17.845 19.000 -0.132 0.000 0.818 26 A HN 1.052 nan 8.150 nan 0.000 0.445 27 A N -0.101 122.640 122.820 -0.132 0.000 1.858 27 A HA 0.130 4.485 4.320 0.058 0.000 0.216 27 A C 2.565 180.083 177.584 -0.110 0.000 1.190 27 A CA 2.384 54.360 52.037 -0.102 0.000 0.617 27 A CB -1.221 17.723 19.000 -0.093 0.000 0.827 27 A HN 1.125 nan 8.150 nan 0.000 0.443 28 A N -0.690 122.032 122.820 -0.164 0.000 1.865 28 A HA -0.077 4.278 4.320 0.058 0.000 0.217 28 A C 2.059 179.544 177.584 -0.166 0.000 1.191 28 A CA 1.887 53.817 52.037 -0.179 0.000 0.623 28 A CB -0.685 18.149 19.000 -0.277 0.000 0.826 28 A HN 0.411 nan 8.150 nan 0.000 0.444 29 L N -0.266 120.809 121.223 -0.246 0.000 2.046 29 L HA -0.160 4.215 4.340 0.058 0.000 0.208 29 L C 2.424 179.326 176.870 0.052 0.000 1.077 29 L CA 2.100 56.786 54.840 -0.256 0.000 0.747 29 L CB -0.593 41.214 42.059 -0.420 0.000 0.896 29 L HN 0.353 nan 8.230 nan 0.000 0.432 30 K N -0.598 119.807 120.400 0.008 0.000 2.057 30 K HA -0.174 4.181 4.320 0.058 0.000 0.207 30 K C 2.062 178.688 176.600 0.044 0.000 1.049 30 K CA 1.224 57.538 56.287 0.044 0.000 0.931 30 K CB -0.135 32.364 32.500 -0.001 0.000 0.714 30 K HN 0.220 nan 8.250 nan 0.000 0.440 31 K N 0.540 120.948 120.400 0.013 0.000 2.280 31 K HA -0.088 4.266 4.320 0.058 0.000 0.202 31 K C 1.417 178.041 176.600 0.040 0.000 1.047 31 K CA 0.876 57.170 56.287 0.011 0.000 0.942 31 K CB 0.180 32.672 32.500 -0.014 0.000 0.739 31 K HN -0.043 nan 8.250 nan 0.000 0.457 32 K N -0.521 119.937 120.400 0.097 0.000 2.374 32 K HA 0.070 4.424 4.320 0.058 0.000 0.196 32 K C 0.562 177.240 176.600 0.129 0.000 1.023 32 K CA 0.509 56.884 56.287 0.148 0.000 1.103 32 K CB 1.154 33.812 32.500 0.262 0.000 0.848 32 K HN 0.330 nan 8.250 nan 0.000 0.528 33 G N 1.320 110.178 108.800 0.097 0.000 2.165 33 G HA2 -0.207 3.787 3.960 0.058 0.000 0.226 33 G HA3 -0.207 3.787 3.960 0.058 0.000 0.226 33 G C -0.718 174.156 174.900 -0.042 0.000 1.035 33 G CA -0.354 44.747 45.100 0.001 0.000 0.744 33 G HN 0.165 nan 8.290 nan 0.000 0.501 34 W N 0.444 121.693 121.300 -0.084 0.000 2.438 34 W HA 0.589 5.285 4.660 0.059 0.000 0.324 34 W C 0.602 177.073 176.519 -0.079 0.000 1.119 34 W CA -0.768 56.520 57.345 -0.095 0.000 1.221 34 W CB 0.988 30.386 29.460 -0.103 0.000 1.253 34 W HN 0.247 nan 8.180 nan 0.000 0.555 35 E N 2.446 122.727 120.200 0.136 0.000 2.180 35 E HA 0.298 4.683 4.350 0.058 0.000 0.283 35 E C -1.217 175.452 176.600 0.116 0.000 1.061 35 E CA -0.180 56.268 56.400 0.081 0.000 0.861 35 E CB 0.679 30.394 29.700 0.025 0.000 1.056 35 E HN 0.243 nan 8.360 nan 0.000 0.407 36 V N 6.000 125.956 119.914 0.069 0.000 2.334 36 V HA 0.221 4.376 4.120 0.058 0.000 0.281 36 V C -0.056 176.045 176.094 0.012 0.000 1.016 36 V CA -0.767 61.553 62.300 0.034 0.000 0.832 36 V CB 1.326 33.146 31.823 -0.005 0.000 0.999 36 V HN 0.485 nan 8.190 nan 0.000 0.439 37 V N 4.738 124.660 119.914 0.014 0.000 2.532 37 V HA 0.493 4.648 4.120 0.058 0.000 0.295 37 V C 0.119 176.202 176.094 -0.019 0.000 1.041 37 V CA -0.508 61.798 62.300 0.010 0.000 0.926 37 V CB 1.950 33.792 31.823 0.032 0.000 0.992 37 V HN 0.900 nan 8.190 nan 0.000 0.457 38 E N 1.281 121.470 120.200 -0.019 0.000 2.299 38 E HA 0.659 5.044 4.350 0.058 0.000 0.260 38 E C -0.967 175.608 176.600 -0.043 0.000 0.944 38 E CA -0.612 55.759 56.400 -0.048 0.000 0.815 38 E CB 2.064 31.739 29.700 -0.041 0.000 1.252 38 E HN 0.528 nan 8.360 nan 0.000 0.418 39 S N 1.265 116.908 115.700 -0.095 0.000 2.440 39 S HA 0.054 4.559 4.470 0.058 0.000 0.142 39 S C -1.426 173.091 174.600 -0.138 0.000 1.578 39 S CA -0.539 57.592 58.200 -0.117 0.000 1.260 39 S CB 0.254 63.322 63.200 -0.220 0.000 1.407 39 S HN 0.423 nan 8.310 nan 0.000 0.392 40 D N 3.356 123.737 120.400 -0.032 0.000 2.498 40 D HA 0.139 4.814 4.640 0.058 0.000 0.229 40 D C 1.535 177.865 176.300 0.050 0.000 1.188 40 D CA -0.193 53.826 54.000 0.031 0.000 1.028 40 D CB 0.087 40.949 40.800 0.104 0.000 1.087 40 D HN 0.448 nan 8.370 nan 0.000 0.510 41 L N 2.407 123.610 121.223 -0.033 0.000 2.034 41 L HA -0.302 4.072 4.340 0.058 0.000 0.217 41 L C 1.722 178.632 176.870 0.066 0.000 1.077 41 L CA 1.464 56.283 54.840 -0.035 0.000 0.769 41 L CB -0.595 41.356 42.059 -0.180 0.000 0.890 41 L HN 0.458 nan 8.230 nan 0.000 0.435 42 Y N -0.417 119.916 120.300 0.056 0.000 2.242 42 Y HA -0.161 4.422 4.550 0.054 0.000 0.291 42 Y C 2.611 178.552 175.900 0.068 0.000 1.137 42 Y CA 1.266 59.406 58.100 0.066 0.000 1.181 42 Y CB -0.354 38.137 38.460 0.052 0.000 0.989 42 Y HN 0.127 nan 8.280 nan 0.000 0.527 43 A N -0.320 122.634 122.820 0.225 0.000 1.968 43 A HA -0.143 4.212 4.320 0.058 0.000 0.217 43 A C 1.976 179.634 177.584 0.123 0.000 1.169 43 A CA 1.511 53.637 52.037 0.148 0.000 0.638 43 A CB -0.670 18.405 19.000 0.126 0.000 0.812 43 A HN 0.468 nan 8.150 nan 0.000 0.446 44 M N -1.297 118.383 119.600 0.134 0.000 2.561 44 M HA 0.110 4.625 4.480 0.058 0.000 0.238 44 M C 0.654 177.036 176.300 0.137 0.000 1.131 44 M CA 0.355 55.739 55.300 0.139 0.000 1.046 44 M CB -0.240 32.469 32.600 0.182 0.000 1.532 44 M HN 0.381 nan 8.290 nan 0.000 0.497 45 N N 1.244 120.015 118.700 0.118 0.000 2.727 45 N HA -0.222 4.553 4.740 0.058 0.000 0.249 45 N C -0.702 174.852 175.510 0.073 0.000 1.048 45 N CA 0.188 53.281 53.050 0.072 0.000 0.714 45 N CB -1.333 37.183 38.487 0.049 0.000 0.959 45 N HN 0.383 nan 8.380 nan 0.000 0.544 46 F N 1.349 121.283 119.950 -0.027 0.000 2.607 46 F HA 0.092 4.651 4.527 0.054 0.000 0.374 46 F C 1.169 176.950 175.800 -0.032 0.000 1.104 46 F CA 0.149 58.146 58.000 -0.005 0.000 1.296 46 F CB 0.320 39.339 39.000 0.031 0.000 1.085 46 F HN 0.253 nan 8.300 nan 0.000 0.584 47 N N 7.619 125.892 118.700 -0.712 0.000 2.414 47 N HA 0.220 4.995 4.740 0.058 0.000 0.256 47 N C -2.030 173.213 175.510 -0.445 0.000 1.029 47 N CA -1.661 51.117 53.050 -0.453 0.000 0.948 47 N CB 1.316 39.574 38.487 -0.382 0.000 1.102 47 N HN 0.332 nan 8.380 nan 0.000 0.496 48 P HA 0.110 nan 4.420 nan 0.000 0.245 48 P C 0.080 177.381 177.300 0.002 0.000 1.203 48 P CA 0.259 63.402 63.100 0.072 0.000 0.792 48 P CB 0.411 32.165 31.700 0.091 0.000 0.997 49 I N 2.972 123.510 120.570 -0.053 0.000 2.352 49 I HA 0.145 4.349 4.170 0.058 0.000 0.290 49 I C 1.242 177.320 176.117 -0.065 0.000 1.036 49 I CA -1.602 59.665 61.300 -0.055 0.000 1.336 49 I CB -0.077 37.892 38.000 -0.051 0.000 1.407 49 I HN -0.081 nan 8.210 nan 0.000 0.497 50 I N 3.174 123.684 120.570 -0.101 0.000 2.575 50 I HA 0.600 4.805 4.170 0.058 0.000 0.285 50 I C 0.345 176.436 176.117 -0.043 0.000 1.085 50 I CA 0.343 61.552 61.300 -0.151 0.000 1.403 50 I CB 1.396 39.051 38.000 -0.574 0.000 1.409 50 I HN 0.558 nan 8.210 nan 0.000 0.557 51 S N 2.731 118.529 115.700 0.163 0.000 2.636 51 S HA 0.353 4.858 4.470 0.058 0.000 0.266 51 S C 0.551 175.265 174.600 0.190 0.000 1.147 51 S CA -0.963 57.328 58.200 0.152 0.000 0.815 51 S CB 1.487 64.693 63.200 0.010 0.000 1.119 51 S HN 0.815 nan 8.310 nan 0.000 0.470 52 R N 1.239 121.623 120.500 -0.193 0.000 2.241 52 R HA -0.005 4.369 4.340 0.058 0.000 0.224 52 R C 0.978 177.186 176.300 -0.153 0.000 1.101 52 R CA 0.719 56.522 56.100 -0.495 0.000 0.995 52 R CB -0.362 29.394 30.300 -0.907 0.000 0.870 52 R HN 0.329 nan 8.270 nan 0.000 0.463 53 K N 1.156 121.512 120.400 -0.074 0.000 2.288 53 K HA -0.070 4.285 4.320 0.058 0.000 0.201 53 K C 1.044 177.649 176.600 0.008 0.000 1.048 53 K CA 0.812 57.075 56.287 -0.040 0.000 0.956 53 K CB -0.036 32.438 32.500 -0.043 0.000 0.746 53 K HN 0.200 nan 8.250 nan 0.000 0.461 54 D N 0.847 121.292 120.400 0.075 0.000 2.309 54 D HA -0.075 4.600 4.640 0.058 0.000 0.212 54 D C 0.254 176.591 176.300 0.061 0.000 0.968 54 D CA 0.735 54.795 54.000 0.099 0.000 0.882 54 D CB -0.031 40.912 40.800 0.238 0.000 0.918 54 D HN 0.150 nan 8.370 nan 0.000 0.503 55 I N 0.836 121.434 120.570 0.047 0.000 2.306 55 I HA 0.044 4.249 4.170 0.058 0.000 0.288 55 I C 0.530 176.653 176.117 0.010 0.000 1.036 55 I CA -0.251 61.072 61.300 0.040 0.000 1.221 55 I CB 1.352 39.391 38.000 0.065 0.000 1.385 55 I HN -0.253 nan 8.210 nan 0.000 0.472 56 T N 2.498 117.065 114.554 0.022 0.000 3.945 56 T HA 0.733 5.118 4.350 0.058 0.000 0.306 56 T C 0.353 175.006 174.700 -0.079 0.000 1.475 56 T CA -0.218 61.877 62.100 -0.007 0.000 1.177 56 T CB -0.367 68.515 68.868 0.024 0.000 1.272 56 T HN 0.862 nan 8.240 nan 0.000 0.930 57 G N 1.467 110.188 108.800 -0.131 0.000 2.356 57 G HA2 0.309 4.304 3.960 0.058 0.000 0.281 57 G HA3 0.309 4.304 3.960 0.058 0.000 0.281 57 G C -1.623 173.177 174.900 -0.168 0.000 1.246 57 G CA -1.139 43.806 45.100 -0.258 0.000 0.889 57 G HN 0.407 nan 8.290 nan 0.000 0.486 58 K N 0.367 120.656 120.400 -0.185 0.000 2.249 58 K HA 0.476 4.831 4.320 0.058 0.000 0.280 58 K C -0.299 176.276 176.600 -0.042 0.000 1.033 58 K CA -0.227 56.005 56.287 -0.091 0.000 0.946 58 K CB 1.310 33.762 32.500 -0.079 0.000 1.005 58 K HN 0.303 nan 8.250 nan 0.000 0.469 59 L N 3.164 124.390 121.223 0.004 0.000 2.326 59 L HA 0.187 4.561 4.340 0.058 0.000 0.278 59 L C 1.742 178.640 176.870 0.047 0.000 1.092 59 L CA -0.317 54.561 54.840 0.062 0.000 0.810 59 L CB 0.817 42.958 42.059 0.135 0.000 1.153 59 L HN 0.608 nan 8.230 nan 0.000 0.439 60 K N 0.945 121.371 120.400 0.043 0.000 2.147 60 K HA -0.138 4.217 4.320 0.058 0.000 0.205 60 K C -0.093 176.524 176.600 0.029 0.000 1.049 60 K CA 1.393 57.695 56.287 0.024 0.000 0.936 60 K CB 0.246 32.751 32.500 0.009 0.000 0.722 60 K HN 0.616 nan 8.250 nan 0.000 0.446 61 D N -0.686 119.746 120.400 0.052 0.000 2.472 61 D HA 0.186 4.861 4.640 0.058 0.000 0.248 61 D C -2.277 174.087 176.300 0.107 0.000 1.271 61 D CA -1.759 52.275 54.000 0.056 0.000 0.888 61 D CB 1.522 42.341 40.800 0.033 0.000 1.337 61 D HN -0.113 nan 8.370 nan 0.000 0.526 62 P HA -0.053 nan 4.420 nan 0.000 0.220 62 P C 1.157 178.508 177.300 0.085 0.000 1.148 62 P CA 0.809 63.963 63.100 0.090 0.000 0.803 62 P CB 0.442 32.164 31.700 0.037 0.000 0.782 63 A N -0.683 122.176 122.820 0.065 0.000 1.873 63 A HA -0.104 4.251 4.320 0.058 0.000 0.215 63 A C 1.147 178.776 177.584 0.075 0.000 1.186 63 A CA 1.416 53.485 52.037 0.054 0.000 0.616 63 A CB -1.208 17.813 19.000 0.036 0.000 0.823 63 A HN 0.197 nan 8.150 nan 0.000 0.442 64 N N -0.900 117.849 118.700 0.083 0.000 2.898 64 N HA 0.390 5.165 4.740 0.058 0.000 0.245 64 N C -1.118 174.462 175.510 0.117 0.000 1.185 64 N CA -0.275 52.825 53.050 0.084 0.000 0.879 64 N CB 0.501 39.013 38.487 0.041 0.000 1.157 64 N HN 0.377 nan 8.380 nan 0.000 0.503 65 F N 1.526 121.487 119.950 0.018 0.000 2.506 65 F HA 0.205 4.766 4.527 0.056 0.000 0.371 65 F C 0.143 175.970 175.800 0.045 0.000 1.078 65 F CA 0.011 58.027 58.000 0.027 0.000 1.195 65 F CB 0.491 39.511 39.000 0.034 0.000 1.099 65 F HN 0.267 nan 8.300 nan 0.000 0.548 66 Q N 5.924 125.332 119.800 -0.653 0.000 2.363 66 Q HA 0.111 4.485 4.340 0.058 0.000 0.265 66 Q C 0.044 175.609 176.000 -0.726 0.000 1.032 66 Q CA -0.602 54.910 55.803 -0.485 0.000 0.746 66 Q CB 1.307 29.909 28.738 -0.227 0.000 1.237 66 Q HN 0.900 nan 8.270 nan 0.000 0.475 67 Y N 5.797 125.664 120.300 -0.721 0.000 2.069 67 Y HA -0.238 4.351 4.550 0.065 0.000 0.278 67 Y C -0.821 174.960 175.900 -0.197 0.000 1.175 67 Y CA 2.538 60.382 58.100 -0.426 0.000 1.134 67 Y CB -0.437 37.987 38.460 -0.060 0.000 0.965 67 Y HN 0.612 nan 8.280 nan 0.000 0.498 68 P HA -0.285 nan 4.420 nan 0.000 0.215 68 P C 1.284 178.548 177.300 -0.062 0.000 1.163 68 P CA 2.715 65.852 63.100 0.063 0.000 0.894 68 P CB -0.374 31.376 31.700 0.084 0.000 0.791 69 A N 0.252 123.001 122.820 -0.117 0.000 1.873 69 A HA -0.169 4.186 4.320 0.058 0.000 0.215 69 A C 2.280 179.775 177.584 -0.148 0.000 1.186 69 A CA 1.435 53.402 52.037 -0.117 0.000 0.616 69 A CB -1.025 17.906 19.000 -0.115 0.000 0.823 69 A HN 0.097 nan 8.150 nan 0.000 0.442 70 E N 0.634 120.679 120.200 -0.257 0.000 2.072 70 E HA -0.149 4.236 4.350 0.058 0.000 0.191 70 E C 2.460 178.946 176.600 -0.190 0.000 0.985 70 E CA 1.588 57.858 56.400 -0.217 0.000 0.801 70 E CB -0.588 28.924 29.700 -0.313 0.000 0.750 70 E HN 0.762 nan 8.360 nan 0.000 0.452 71 S N 0.647 116.140 115.700 -0.344 0.000 2.402 71 S HA -0.086 4.419 4.470 0.058 0.000 0.229 71 S C 2.280 176.829 174.600 -0.084 0.000 1.021 71 S CA 1.036 59.054 58.200 -0.305 0.000 0.974 71 S CB -0.532 62.354 63.200 -0.522 0.000 0.800 71 S HN 0.028 nan 8.310 nan 0.000 0.484 72 V N 1.331 121.206 119.914 -0.065 0.000 2.323 72 V HA -0.036 4.119 4.120 0.058 0.000 0.244 72 V C 2.509 178.638 176.094 0.059 0.000 1.041 72 V CA 1.486 63.789 62.300 0.004 0.000 1.025 72 V CB -0.759 31.046 31.823 -0.030 0.000 0.656 72 V HN 0.361 nan 8.190 nan 0.000 0.451 73 L N 0.351 121.582 121.223 0.012 0.000 2.046 73 L HA -0.111 4.264 4.340 0.058 0.000 0.208 73 L C 2.556 179.450 176.870 0.041 0.000 1.077 73 L CA 2.197 57.051 54.840 0.022 0.000 0.747 73 L CB -0.858 41.207 42.059 0.010 0.000 0.896 73 L HN 0.279 nan 8.230 nan 0.000 0.432 74 A N -1.558 121.292 122.820 0.050 0.000 1.908 74 A HA -0.314 4.040 4.320 0.058 0.000 0.218 74 A C 2.280 179.890 177.584 0.043 0.000 1.181 74 A CA 1.955 54.040 52.037 0.080 0.000 0.627 74 A CB -1.085 17.955 19.000 0.066 0.000 0.818 74 A HN 0.568 nan 8.150 nan 0.000 0.445 75 Y N 0.413 120.681 120.300 -0.053 0.000 2.200 75 Y HA -0.154 4.433 4.550 0.061 0.000 0.290 75 Y C 2.208 178.065 175.900 -0.072 0.000 1.137 75 Y CA 2.285 60.344 58.100 -0.069 0.000 1.163 75 Y CB -0.252 38.172 38.460 -0.060 0.000 0.988 75 Y HN 0.192 nan 8.280 nan 0.000 0.518 76 K N 0.744 121.083 120.400 -0.102 0.000 2.057 76 K HA -0.157 4.198 4.320 0.058 0.000 0.207 76 K C 1.704 178.163 176.600 -0.234 0.000 1.049 76 K CA 2.169 58.349 56.287 -0.177 0.000 0.931 76 K CB -0.198 32.283 32.500 -0.031 0.000 0.714 76 K HN 0.539 nan 8.250 nan 0.000 0.440 77 E N -1.204 118.877 120.200 -0.197 0.000 2.479 77 E HA 0.139 4.524 4.350 0.058 0.000 0.193 77 E C 0.298 176.594 176.600 -0.507 0.000 1.049 77 E CA 0.338 56.565 56.400 -0.288 0.000 0.870 77 E CB 0.425 30.017 29.700 -0.179 0.000 0.944 77 E HN 0.389 nan 8.360 nan 0.000 0.492 78 G N 2.215 110.776 108.800 -0.398 0.000 2.225 78 G HA2 -0.252 3.743 3.960 0.058 0.000 0.264 78 G HA3 -0.252 3.743 3.960 0.058 0.000 0.264 78 G C 0.004 174.711 174.900 -0.322 0.000 1.060 78 G CA -0.038 44.852 45.100 -0.350 0.000 0.833 78 G HN 0.386 nan 8.290 nan 0.000 0.498 79 H N -0.725 118.311 119.070 -0.056 0.000 2.472 79 H HA 0.355 4.946 4.556 0.057 0.000 0.287 79 H C 1.204 176.521 175.328 -0.018 0.000 1.112 79 H CA -0.291 55.738 56.048 -0.032 0.000 1.021 79 H CB 0.179 29.926 29.762 -0.025 0.000 1.635 79 H HN 0.393 nan 8.280 nan 0.000 0.559 80 L N 0.614 121.878 121.223 0.068 0.000 2.357 80 L HA 0.176 4.551 4.340 0.058 0.000 0.273 80 L C 0.968 177.863 176.870 0.042 0.000 1.080 80 L CA -0.483 54.390 54.840 0.055 0.000 0.803 80 L CB 1.299 43.386 42.059 0.048 0.000 1.174 80 L HN 0.106 nan 8.230 nan 0.000 0.443 81 S N 2.601 118.324 115.700 0.038 0.000 2.563 81 S HA 0.023 4.528 4.470 0.058 0.000 0.294 81 S C -1.485 173.128 174.600 0.021 0.000 1.279 81 S CA -0.956 57.258 58.200 0.023 0.000 1.069 81 S CB 0.738 63.945 63.200 0.012 0.000 0.828 81 S HN 0.379 nan 8.310 nan 0.000 0.497 82 P HA -0.163 nan 4.420 nan 0.000 0.217 82 P C 0.948 178.270 177.300 0.037 0.000 1.148 82 P CA 1.297 64.411 63.100 0.023 0.000 0.834 82 P CB -0.025 31.686 31.700 0.019 0.000 0.783 83 D N -0.949 119.472 120.400 0.035 0.000 2.224 83 D HA -0.099 4.576 4.640 0.058 0.000 0.205 83 D C 1.911 178.286 176.300 0.124 0.000 0.965 83 D CA 0.832 54.877 54.000 0.074 0.000 0.852 83 D CB -1.054 39.757 40.800 0.019 0.000 0.947 83 D HN 0.224 nan 8.370 nan 0.000 0.494 84 I N 0.430 121.043 120.570 0.073 0.000 2.277 84 I HA -0.184 4.021 4.170 0.058 0.000 0.243 84 I C 2.422 178.555 176.117 0.025 0.000 1.094 84 I CA 0.434 61.776 61.300 0.071 0.000 1.393 84 I CB 0.087 38.114 38.000 0.045 0.000 1.078 84 I HN -0.132 nan 8.210 nan 0.000 0.417 85 V N 1.102 121.024 119.914 0.013 0.000 2.594 85 V HA -0.284 3.870 4.120 0.058 0.000 0.253 85 V C 2.612 178.716 176.094 0.017 0.000 1.069 85 V CA 1.870 64.162 62.300 -0.013 0.000 1.082 85 V CB -0.940 30.879 31.823 -0.007 0.000 0.680 85 V HN 0.484 nan 8.190 nan 0.000 0.469 86 A N -0.544 122.312 122.820 0.059 0.000 1.929 86 A HA -0.139 4.216 4.320 0.058 0.000 0.216 86 A C 2.213 179.868 177.584 0.119 0.000 1.176 86 A CA 1.308 53.397 52.037 0.087 0.000 0.628 86 A CB -0.298 18.765 19.000 0.104 0.000 0.816 86 A HN 0.494 nan 8.150 nan 0.000 0.444 87 E N 0.141 120.427 120.200 0.143 0.000 2.107 87 E HA -0.164 4.221 4.350 0.058 0.000 0.191 87 E C 2.122 178.830 176.600 0.180 0.000 0.982 87 E CA 1.077 57.596 56.400 0.199 0.000 0.809 87 E CB -0.405 29.407 29.700 0.187 0.000 0.756 87 E HN 0.764 nan 8.360 nan 0.000 0.459 88 Q N 0.530 120.365 119.800 0.059 0.000 2.167 88 Q HA -0.108 4.267 4.340 0.058 0.000 0.202 88 Q C 2.041 178.145 176.000 0.173 0.000 0.970 88 Q CA 1.057 56.866 55.803 0.011 0.000 0.855 88 Q CB -0.074 28.363 28.738 -0.501 0.000 0.911 88 Q HN 0.123 nan 8.270 nan 0.000 0.438 89 K N 0.742 121.212 120.400 0.117 0.000 2.148 89 K HA -0.125 4.230 4.320 0.058 0.000 0.204 89 K C 1.913 178.607 176.600 0.158 0.000 1.050 89 K CA 1.045 57.412 56.287 0.133 0.000 0.942 89 K CB 0.139 32.692 32.500 0.088 0.000 0.724 89 K HN 0.024 nan 8.250 nan 0.000 0.446 90 K N 0.591 121.092 120.400 0.170 0.000 2.025 90 K HA -0.076 4.279 4.320 0.058 0.000 0.207 90 K C 1.995 178.708 176.600 0.187 0.000 1.049 90 K CA 1.031 57.416 56.287 0.163 0.000 0.933 90 K CB -0.070 32.533 32.500 0.172 0.000 0.714 90 K HN 0.032 nan 8.250 nan 0.000 0.438 91 L N 1.146 122.525 121.223 0.260 0.000 1.989 91 L HA -0.247 4.128 4.340 0.058 0.000 0.211 91 L C 2.342 179.306 176.870 0.157 0.000 1.071 91 L CA 1.483 56.462 54.840 0.233 0.000 0.749 91 L CB -0.316 41.946 42.059 0.338 0.000 0.890 91 L HN 0.278 nan 8.230 nan 0.000 0.431 92 E N -0.451 119.901 120.200 0.253 0.000 2.130 92 E HA -0.278 4.107 4.350 0.058 0.000 0.196 92 E C 2.024 178.707 176.600 0.138 0.000 0.998 92 E CA 1.370 57.902 56.400 0.221 0.000 0.806 92 E CB -0.117 29.746 29.700 0.273 0.000 0.738 92 E HN 0.541 nan 8.360 nan 0.000 0.459 93 A N 0.633 123.527 122.820 0.124 0.000 2.132 93 A HA 0.297 4.651 4.320 0.058 0.000 0.213 93 A C 1.111 178.744 177.584 0.082 0.000 1.154 93 A CA 0.471 52.561 52.037 0.087 0.000 0.753 93 A CB 0.152 19.197 19.000 0.076 0.000 0.826 93 A HN 0.207 nan 8.150 nan 0.000 0.469 94 A N 0.015 122.897 122.820 0.104 0.000 2.388 94 A HA 0.443 4.798 4.320 0.058 0.000 0.257 94 A C 0.375 178.050 177.584 0.150 0.000 1.095 94 A CA -0.120 51.991 52.037 0.123 0.000 0.791 94 A CB 0.308 19.388 19.000 0.134 0.000 1.029 94 A HN 0.312 nan 8.150 nan 0.000 0.489 95 D N 0.360 120.868 120.400 0.181 0.000 2.338 95 D HA 0.088 4.763 4.640 0.058 0.000 0.224 95 D C -0.060 176.523 176.300 0.472 0.000 0.967 95 D CA 0.793 54.938 54.000 0.243 0.000 0.896 95 D CB 0.285 41.067 40.800 -0.030 0.000 1.028 95 D HN 0.394 nan 8.370 nan 0.000 0.493 96 L N 1.202 122.680 121.223 0.425 0.000 2.362 96 L HA 0.408 4.782 4.340 0.058 0.000 0.275 96 L C -1.296 175.689 176.870 0.192 0.000 0.998 96 L CA -0.653 54.426 54.840 0.398 0.000 0.820 96 L CB 2.223 44.481 42.059 0.333 0.000 1.270 96 L HN -0.340 nan 8.230 nan 0.000 0.415 97 V N 6.574 126.575 119.914 0.145 0.000 2.407 97 V HA 0.483 4.637 4.120 0.058 0.000 0.291 97 V C -0.035 175.964 176.094 -0.158 0.000 1.018 97 V CA -0.386 61.879 62.300 -0.057 0.000 0.842 97 V CB 1.385 33.177 31.823 -0.052 0.000 0.996 97 V HN 0.628 nan 8.190 nan 0.000 0.426 98 I N 4.920 125.342 120.570 -0.248 0.000 2.359 98 I HA 0.464 4.668 4.170 0.058 0.000 0.294 98 I C -0.916 175.003 176.117 -0.329 0.000 0.987 98 I CA -0.234 60.984 61.300 -0.136 0.000 1.225 98 I CB 1.456 39.443 38.000 -0.022 0.000 1.366 98 I HN 0.426 nan 8.210 nan 0.000 0.466 99 F N 4.621 124.593 119.950 0.036 0.000 2.347 99 F HA 0.348 4.924 4.527 0.082 0.000 0.366 99 F C 0.234 176.098 175.800 0.107 0.000 1.107 99 F CA -0.639 57.405 58.000 0.074 0.000 1.058 99 F CB 1.260 40.374 39.000 0.191 0.000 1.236 99 F HN 0.370 nan 8.300 nan 0.000 0.456 100 Q N 5.662 125.565 119.800 0.173 0.000 2.340 100 Q HA 0.635 5.010 4.340 0.058 0.000 0.259 100 Q C -1.364 174.753 176.000 0.195 0.000 0.964 100 Q CA -0.425 55.407 55.803 0.048 0.000 0.900 100 Q CB 0.748 29.471 28.738 -0.024 0.000 1.228 100 Q HN 0.506 nan 8.270 nan 0.000 0.449 101 F N 1.675 121.621 119.950 -0.006 0.000 2.744 101 F HA 0.786 5.354 4.527 0.070 0.000 0.311 101 F C -3.041 172.761 175.800 0.003 0.000 1.144 101 F CA -2.315 55.700 58.000 0.025 0.000 0.938 101 F CB 1.043 40.060 39.000 0.028 0.000 1.292 101 F HN 0.313 nan 8.300 nan 0.000 0.444 102 P HA 0.295 nan 4.420 nan 0.000 0.290 102 P C -0.866 176.523 177.300 0.148 0.000 1.276 102 P CA -0.293 62.847 63.100 0.066 0.000 0.808 102 P CB 1.935 33.706 31.700 0.119 0.000 0.966 103 L N 3.516 124.725 121.223 -0.024 0.000 2.584 103 L HA 0.032 4.407 4.340 0.058 0.000 0.272 103 L C 0.094 176.946 176.870 -0.030 0.000 1.195 103 L CA 1.268 56.110 54.840 0.002 0.000 0.920 103 L CB -0.591 41.358 42.059 -0.183 0.000 1.173 103 L HN 0.318 nan 8.230 nan 0.000 0.489 104 Q N 5.354 125.180 119.800 0.044 0.000 2.320 104 Q HA 0.153 4.528 4.340 0.058 0.000 0.268 104 Q C -1.123 174.954 176.000 0.128 0.000 1.023 104 Q CA -0.613 55.194 55.803 0.006 0.000 0.744 104 Q CB 0.862 29.656 28.738 0.093 0.000 1.246 104 Q HN 0.791 nan 8.270 nan 0.000 0.462 105 W N 2.945 124.232 121.300 -0.021 0.000 5.820 105 W HA -0.271 4.402 4.660 0.022 0.000 0.415 105 W C -0.580 176.090 176.519 0.252 0.000 1.627 105 W CA -0.020 57.392 57.345 0.111 0.000 0.991 105 W CB -1.798 27.745 29.460 0.138 0.000 2.842 105 W HN 0.844 nan 8.180 nan 0.000 1.416 106 F N -1.058 118.994 119.950 0.170 0.000 3.079 106 F HA -0.199 4.339 4.527 0.017 0.000 0.274 106 F C 1.225 177.108 175.800 0.137 0.000 0.940 106 F CA 1.471 59.553 58.000 0.137 0.000 0.932 106 F CB -1.539 37.560 39.000 0.164 0.000 0.891 106 F HN 0.374 nan 8.300 nan 0.000 0.722 107 G N -1.610 107.327 108.800 0.228 0.000 2.570 107 G HA2 0.545 4.540 3.960 0.058 0.000 0.310 107 G HA3 0.545 4.540 3.960 0.058 0.000 0.310 107 G C -1.320 173.659 174.900 0.132 0.000 1.266 107 G CA -0.301 44.906 45.100 0.179 0.000 0.825 107 G HN 0.067 nan 8.290 nan 0.000 0.483 108 V N 2.019 121.933 119.914 -0.001 0.000 2.644 108 V HA 0.473 4.627 4.120 0.058 0.000 0.295 108 V C -1.789 174.240 176.094 -0.108 0.000 1.053 108 V CA -1.231 60.918 62.300 -0.253 0.000 0.987 108 V CB 1.632 33.236 31.823 -0.365 0.000 1.006 108 V HN 0.543 nan 8.190 nan 0.000 0.472 109 P HA 0.104 nan 4.420 nan 0.000 0.266 109 P C 0.435 177.725 177.300 -0.016 0.000 1.195 109 P CA 0.143 63.240 63.100 -0.004 0.000 0.768 109 P CB 0.601 32.322 31.700 0.035 0.000 0.838 110 A N 3.590 126.429 122.820 0.031 0.000 1.958 110 A HA -0.235 4.120 4.320 0.058 0.000 0.221 110 A C 1.995 179.580 177.584 0.001 0.000 1.178 110 A CA 1.702 53.752 52.037 0.022 0.000 0.642 110 A CB -1.503 17.518 19.000 0.035 0.000 0.816 110 A HN 0.679 nan 8.150 nan 0.000 0.453 111 I N -1.158 119.395 120.570 -0.029 0.000 2.493 111 I HA -0.134 4.071 4.170 0.058 0.000 0.254 111 I C 2.210 178.298 176.117 -0.048 0.000 1.160 111 I CA 0.889 62.159 61.300 -0.050 0.000 1.445 111 I CB 0.005 37.880 38.000 -0.209 0.000 1.086 111 I HN 0.414 nan 8.210 nan 0.000 0.433 112 L N 0.336 121.481 121.223 -0.130 0.000 2.162 112 L HA -0.161 4.214 4.340 0.058 0.000 0.205 112 L C 2.411 179.137 176.870 -0.241 0.000 1.086 112 L CA 1.073 55.741 54.840 -0.287 0.000 0.778 112 L CB -0.276 41.545 42.059 -0.396 0.000 0.928 112 L HN 0.146 nan 8.230 nan 0.000 0.446 113 K N 0.420 120.791 120.400 -0.047 0.000 2.097 113 K HA -0.110 4.245 4.320 0.058 0.000 0.206 113 K C 1.760 178.433 176.600 0.120 0.000 1.049 113 K CA 1.605 57.967 56.287 0.124 0.000 0.933 113 K CB -0.652 31.894 32.500 0.076 0.000 0.717 113 K HN 0.303 nan 8.250 nan 0.000 0.442 114 G N -0.953 107.899 108.800 0.087 0.000 2.534 114 G HA2 -0.213 3.782 3.960 0.058 0.000 0.217 114 G HA3 -0.213 3.782 3.960 0.058 0.000 0.217 114 G C 1.331 176.360 174.900 0.214 0.000 1.128 114 G CA 0.432 45.607 45.100 0.125 0.000 0.784 114 G HN 0.504 nan 8.290 nan 0.000 0.542 115 W N 0.661 121.911 121.300 -0.083 0.000 2.409 115 W HA 0.139 4.825 4.660 0.043 0.000 0.299 115 W C 1.932 178.299 176.519 -0.254 0.000 1.203 115 W CA 0.769 57.977 57.345 -0.230 0.000 1.298 115 W CB -0.108 28.956 29.460 -0.659 0.000 1.127 115 W HN 0.113 nan 8.180 nan 0.000 0.528 116 F N 1.206 121.138 119.950 -0.030 0.000 2.102 116 F HA -0.148 4.405 4.527 0.043 0.000 0.298 116 F C 2.293 177.966 175.800 -0.213 0.000 1.105 116 F CA 2.015 59.774 58.000 -0.402 0.000 1.239 116 F CB -1.277 37.556 39.000 -0.279 0.000 0.991 116 F HN -0.067 nan 8.300 nan 0.000 0.474 117 E N -0.384 119.894 120.200 0.130 0.000 2.204 117 E HA -0.172 4.213 4.350 0.058 0.000 0.195 117 E C 2.196 178.859 176.600 0.104 0.000 0.990 117 E CA 0.867 57.325 56.400 0.097 0.000 0.821 117 E CB -0.092 29.625 29.700 0.029 0.000 0.750 117 E HN 0.402 nan 8.360 nan 0.000 0.477 118 R N -0.207 120.342 120.500 0.081 0.000 2.175 118 R HA 0.074 4.449 4.340 0.058 0.000 0.202 118 R C 2.189 178.546 176.300 0.095 0.000 1.018 118 R CA 0.394 56.573 56.100 0.132 0.000 1.029 118 R CB 0.397 30.775 30.300 0.130 0.000 0.959 118 R HN 0.040 nan 8.270 nan 0.000 0.480 119 V N 0.436 120.300 119.914 -0.083 0.000 2.599 119 V HA -0.005 4.149 4.120 0.058 0.000 0.245 119 V C 0.637 176.942 176.094 0.352 0.000 1.046 119 V CA 0.855 63.092 62.300 -0.105 0.000 1.065 119 V CB -0.174 31.215 31.823 -0.723 0.000 0.703 119 V HN 0.045 nan 8.190 nan 0.000 0.464 120 F N 2.118 122.171 119.950 0.172 0.000 2.652 120 F HA 0.349 4.913 4.527 0.062 0.000 0.352 120 F C 0.356 176.365 175.800 0.348 0.000 1.259 120 F CA -1.309 56.911 58.000 0.368 0.000 1.249 120 F CB -0.920 38.312 39.000 0.387 0.000 1.628 120 F HN -0.037 nan 8.300 nan 0.000 0.654 121 I N 0.746 121.561 120.570 0.408 0.000 2.532 121 I HA 0.246 4.451 4.170 0.058 0.000 0.292 121 I C 1.253 177.255 176.117 -0.191 0.000 1.014 121 I CA -0.571 60.814 61.300 0.142 0.000 1.340 121 I CB 0.839 38.827 38.000 -0.020 0.000 1.422 121 I HN 0.369 nan 8.210 nan 0.000 0.528 122 G N 3.175 111.751 108.800 -0.374 0.000 2.559 122 G HA2 0.131 4.125 3.960 0.058 0.000 0.235 122 G HA3 0.131 4.125 3.960 0.058 0.000 0.235 122 G C 0.590 175.123 174.900 -0.611 0.000 1.266 122 G CA 0.040 44.608 45.100 -0.888 0.000 0.847 122 G HN 0.796 nan 8.290 nan 0.000 0.583 123 E N -0.779 119.055 120.200 -0.610 0.000 4.584 123 E HA -0.301 4.083 4.350 0.058 0.000 0.282 123 E C 1.121 177.474 176.600 -0.413 0.000 0.747 123 E CA 2.134 58.315 56.400 -0.364 0.000 1.563 123 E CB -1.323 28.303 29.700 -0.124 0.000 1.779 123 E HN 0.618 nan 8.360 nan 0.000 0.408 124 F N 0.156 119.632 119.950 -0.789 0.000 2.315 124 F HA 0.431 4.991 4.527 0.054 0.000 0.284 124 F C 2.113 177.551 175.800 -0.603 0.000 1.049 124 F CA 1.661 59.233 58.000 -0.714 0.000 1.323 124 F CB -0.225 38.202 39.000 -0.955 0.000 1.113 124 F HN 0.019 nan 8.300 nan 0.000 0.544 125 A N -1.294 121.005 122.820 -0.869 0.000 2.252 125 A HA 0.326 4.680 4.320 0.058 0.000 0.213 125 A C -0.642 176.434 177.584 -0.847 0.000 1.188 125 A CA 0.586 51.931 52.037 -1.154 0.000 0.863 125 A CB -0.713 17.936 19.000 -0.585 0.000 0.893 125 A HN 0.649 nan 8.150 nan 0.000 0.495 126 Y N -3.536 116.356 120.300 -0.681 0.000 2.741 126 Y HA 0.599 5.189 4.550 0.067 0.000 0.339 126 Y C -1.014 174.619 175.900 -0.444 0.000 1.226 126 Y CA -0.744 56.964 58.100 -0.654 0.000 1.072 126 Y CB 0.433 38.510 38.460 -0.637 0.000 1.331 126 Y HN 0.030 nan 8.280 nan 0.000 0.453 127 T N -1.116 113.265 114.554 -0.290 0.000 3.097 127 T HA 0.229 4.614 4.350 0.058 0.000 0.332 127 T C -1.122 173.520 174.700 -0.097 0.000 1.269 127 T CA -0.678 61.323 62.100 -0.165 0.000 1.076 127 T CB 1.009 69.760 68.868 -0.194 0.000 1.209 127 T HN 0.732 nan 8.240 nan 0.000 0.474 128 Y N 1.038 121.342 120.300 0.007 0.000 2.553 128 Y HA 0.368 4.952 4.550 0.057 0.000 0.303 128 Y C 2.042 177.975 175.900 0.054 0.000 1.194 128 Y CA 0.455 58.577 58.100 0.036 0.000 1.305 128 Y CB 0.051 38.546 38.460 0.059 0.000 1.045 128 Y HN 0.928 nan 8.280 nan 0.000 0.514 129 A N -0.997 121.883 122.820 0.100 0.000 2.431 129 A HA 0.694 5.049 4.320 0.058 0.000 0.239 129 A C 0.981 178.562 177.584 -0.006 0.000 1.230 129 A CA 0.475 52.554 52.037 0.071 0.000 0.928 129 A CB 0.146 19.173 19.000 0.045 0.000 1.006 129 A HN 0.113 nan 8.150 nan 0.000 0.520 130 A N 0.254 123.019 122.820 -0.091 0.000 3.399 130 A HA 0.579 4.934 4.320 0.058 0.000 0.262 130 A C -0.233 177.173 177.584 -0.298 0.000 1.145 130 A CA -0.406 51.537 52.037 -0.156 0.000 0.916 130 A CB -0.454 18.440 19.000 -0.178 0.000 1.360 130 A HN 0.264 nan 8.150 nan 0.000 0.628 131 M N 0.489 119.923 119.600 -0.277 0.000 2.227 131 M HA 0.511 5.026 4.480 0.058 0.000 0.316 131 M C 0.830 176.912 176.300 -0.363 0.000 1.144 131 M CA -0.079 54.919 55.300 -0.503 0.000 1.121 131 M CB 0.064 32.486 32.600 -0.296 0.000 1.440 131 M HN 0.589 nan 8.290 nan 0.000 0.473 132 Y N 0.453 120.395 120.300 -0.598 0.000 2.784 132 Y HA -0.483 4.098 4.550 0.052 0.000 0.460 132 Y C 1.890 177.424 175.900 -0.610 0.000 1.134 132 Y CA 2.121 59.860 58.100 -0.602 0.000 2.627 132 Y CB -1.470 36.780 38.460 -0.351 0.000 1.163 132 Y HN 0.877 nan 8.280 nan 0.000 0.633 133 D N 0.697 120.949 120.400 -0.246 0.000 2.315 133 D HA -0.176 4.499 4.640 0.058 0.000 0.211 133 D C 0.849 177.086 176.300 -0.105 0.000 0.977 133 D CA 1.899 55.830 54.000 -0.116 0.000 0.894 133 D CB -0.395 40.471 40.800 0.111 0.000 0.910 133 D HN 0.571 nan 8.370 nan 0.000 0.490 134 K N 0.665 120.982 120.400 -0.139 0.000 2.440 134 K HA 0.239 4.594 4.320 0.058 0.000 0.206 134 K C 0.979 177.439 176.600 -0.232 0.000 1.025 134 K CA -0.292 55.914 56.287 -0.135 0.000 1.135 134 K CB 1.259 33.710 32.500 -0.082 0.000 0.856 134 K HN 0.059 nan 8.250 nan 0.000 0.502 135 G N 1.672 110.269 108.800 -0.339 0.000 2.616 135 G HA2 0.081 4.076 3.960 0.058 0.000 0.268 135 G HA3 0.081 4.076 3.960 0.058 0.000 0.268 135 G C -1.921 172.712 174.900 -0.445 0.000 1.213 135 G CA -1.116 43.703 45.100 -0.469 0.000 0.926 135 G HN -0.136 nan 8.290 nan 0.000 0.523 136 P HA -0.062 nan 4.420 nan 0.000 0.218 136 P C 0.914 177.928 177.300 -0.477 0.000 1.148 136 P CA 0.937 63.673 63.100 -0.608 0.000 0.822 136 P CB 0.080 31.236 31.700 -0.906 0.000 0.784 137 F N -0.213 119.421 119.950 -0.527 0.000 2.664 137 F HA 0.196 4.755 4.527 0.053 0.000 0.301 137 F C 1.907 177.458 175.800 -0.415 0.000 1.126 137 F CA -0.690 56.937 58.000 -0.621 0.000 1.373 137 F CB -1.212 37.035 39.000 -1.256 0.000 1.042 137 F HN -0.054 nan 8.300 nan 0.000 0.535 138 R N -0.218 120.200 120.500 -0.137 0.000 2.249 138 R HA -0.125 4.250 4.340 0.058 0.000 0.230 138 R C 0.858 177.169 176.300 0.020 0.000 1.121 138 R CA 1.754 57.818 56.100 -0.061 0.000 0.997 138 R CB -0.894 29.359 30.300 -0.079 0.000 0.867 138 R HN 0.210 nan 8.270 nan 0.000 0.465 139 S N -0.425 115.297 115.700 0.037 0.000 2.577 139 S HA 0.208 4.713 4.470 0.058 0.000 0.219 139 S C -0.091 174.626 174.600 0.195 0.000 0.962 139 S CA -0.366 57.898 58.200 0.108 0.000 0.921 139 S CB 0.333 63.595 63.200 0.103 0.000 0.789 139 S HN 0.262 nan 8.310 nan 0.000 0.497 140 K N 1.318 121.817 120.400 0.165 0.000 2.238 140 K HA 0.550 4.905 4.320 0.058 0.000 0.239 140 K C -0.706 176.136 176.600 0.404 0.000 0.987 140 K CA -0.723 55.746 56.287 0.303 0.000 0.857 140 K CB 1.349 33.949 32.500 0.167 0.000 1.154 140 K HN -0.012 nan 8.250 nan 0.000 0.439 141 K N 0.734 121.427 120.400 0.488 0.000 2.397 141 K HA 0.567 4.922 4.320 0.058 0.000 0.253 141 K C -1.327 175.495 176.600 0.371 0.000 0.932 141 K CA -0.753 55.756 56.287 0.370 0.000 0.795 141 K CB 2.171 34.758 32.500 0.145 0.000 1.159 141 K HN 0.653 nan 8.250 nan 0.000 0.424 142 A N 2.136 125.103 122.820 0.245 0.000 2.365 142 A HA 0.772 5.126 4.320 0.058 0.000 0.318 142 A C -0.988 176.689 177.584 0.156 0.000 1.091 142 A CA -0.687 51.400 52.037 0.082 0.000 0.763 142 A CB 1.272 20.097 19.000 -0.292 0.000 1.248 142 A HN 0.382 nan 8.150 nan 0.000 0.442 143 V N 2.203 122.237 119.914 0.200 0.000 2.841 143 V HA 0.446 4.600 4.120 0.058 0.000 0.310 143 V C -0.637 175.607 176.094 0.250 0.000 1.090 143 V CA -0.405 62.017 62.300 0.203 0.000 0.930 143 V CB 1.785 33.734 31.823 0.210 0.000 1.014 143 V HN 0.786 nan 8.190 nan 0.000 0.425 144 L N 2.714 124.039 121.223 0.169 0.000 2.287 144 L HA 0.577 4.952 4.340 0.058 0.000 0.287 144 L C 0.149 176.968 176.870 -0.085 0.000 1.022 144 L CA -0.125 54.791 54.840 0.126 0.000 0.814 144 L CB 1.826 43.948 42.059 0.106 0.000 1.217 144 L HN 0.674 nan 8.230 nan 0.000 0.420 145 S N 4.771 120.350 115.700 -0.202 0.000 2.498 145 S HA 0.680 5.185 4.470 0.058 0.000 0.324 145 S C -0.489 173.757 174.600 -0.591 0.000 1.071 145 S CA -0.459 57.471 58.200 -0.450 0.000 1.113 145 S CB 0.131 62.999 63.200 -0.553 0.000 0.976 145 S HN 0.402 nan 8.310 nan 0.000 0.462 146 I N 3.639 123.848 120.570 -0.603 0.000 2.603 146 I HA 0.523 4.728 4.170 0.058 0.000 0.300 146 I C 0.154 175.973 176.117 -0.496 0.000 1.017 146 I CA -0.812 60.073 61.300 -0.691 0.000 1.098 146 I CB 2.552 40.143 38.000 -0.682 0.000 1.279 146 I HN 0.548 nan 8.210 nan 0.000 0.437 147 T N 0.063 114.378 114.554 -0.399 0.000 2.887 147 T HA 0.792 5.177 4.350 0.058 0.000 0.288 147 T C -0.383 174.169 174.700 -0.246 0.000 1.021 147 T CA -0.678 61.257 62.100 -0.275 0.000 1.000 147 T CB 1.962 70.749 68.868 -0.135 0.000 1.034 147 T HN 0.802 nan 8.240 nan 0.000 0.467 148 T N -1.619 112.812 114.554 -0.206 0.000 2.865 148 T HA 0.703 5.088 4.350 0.058 0.000 0.294 148 T C 1.062 175.750 174.700 -0.021 0.000 1.119 148 T CA -0.245 61.783 62.100 -0.121 0.000 1.007 148 T CB 1.459 70.269 68.868 -0.097 0.000 1.225 148 T HN 0.823 nan 8.240 nan 0.000 0.515 149 G N -0.308 108.498 108.800 0.010 0.000 2.608 149 G HA2 0.476 4.471 3.960 0.058 0.000 0.210 149 G HA3 0.476 4.471 3.960 0.058 0.000 0.210 149 G C 0.724 175.694 174.900 0.118 0.000 1.139 149 G CA 0.083 45.211 45.100 0.047 0.000 0.812 149 G HN 1.090 nan 8.290 nan 0.000 0.529 150 G N 0.504 109.406 108.800 0.170 0.000 2.476 150 G HA2 0.436 4.431 3.960 0.058 0.000 0.286 150 G HA3 0.436 4.431 3.960 0.058 0.000 0.286 150 G C 0.405 175.464 174.900 0.264 0.000 1.177 150 G CA 0.474 45.690 45.100 0.192 0.000 0.870 150 G HN 0.520 nan 8.290 nan 0.000 0.528 151 S N -0.194 115.569 115.700 0.104 0.000 2.624 151 S HA 0.437 4.942 4.470 0.058 0.000 0.263 151 S C 1.694 176.234 174.600 -0.099 0.000 1.287 151 S CA 0.065 58.289 58.200 0.041 0.000 0.990 151 S CB 1.338 64.497 63.200 -0.069 0.000 0.950 151 S HN 0.944 nan 8.310 nan 0.000 0.561 152 G N 0.807 109.324 108.800 -0.471 0.000 2.422 152 G HA2 -0.206 3.789 3.960 0.058 0.000 0.218 152 G HA3 -0.206 3.789 3.960 0.058 0.000 0.218 152 G C 1.659 176.312 174.900 -0.411 0.000 1.146 152 G CA 0.939 45.422 45.100 -1.029 0.000 0.769 152 G HN 1.037 nan 8.290 nan 0.000 0.547 153 S N 0.345 115.895 115.700 -0.249 0.000 2.419 153 S HA -0.098 4.407 4.470 0.058 0.000 0.235 153 S C 2.350 176.855 174.600 -0.158 0.000 1.019 153 S CA 1.527 59.629 58.200 -0.163 0.000 0.982 153 S CB -0.369 62.752 63.200 -0.133 0.000 0.789 153 S HN 0.355 nan 8.310 nan 0.000 0.490 154 M N -0.527 118.950 119.600 -0.205 0.000 2.319 154 M HA 0.051 4.566 4.480 0.058 0.000 0.265 154 M C 0.619 176.731 176.300 -0.313 0.000 1.068 154 M CA 1.176 56.287 55.300 -0.314 0.000 1.118 154 M CB -0.235 32.119 32.600 -0.410 0.000 1.395 154 M HN 0.370 nan 8.290 nan 0.000 0.435 155 Y N -0.182 120.132 120.300 0.023 0.000 2.658 155 Y HA 0.203 4.788 4.550 0.058 0.000 0.276 155 Y C 1.239 177.158 175.900 0.031 0.000 1.167 155 Y CA -0.852 57.309 58.100 0.102 0.000 1.230 155 Y CB -0.264 38.310 38.460 0.190 0.000 1.144 155 Y HN 0.060 nan 8.280 nan 0.000 0.529 156 S N -1.412 114.327 115.700 0.064 0.000 2.707 156 S HA 0.281 4.785 4.470 0.058 0.000 0.276 156 S C 1.175 175.799 174.600 0.039 0.000 1.179 156 S CA -0.698 57.522 58.200 0.032 0.000 0.992 156 S CB 0.804 63.989 63.200 -0.025 0.000 1.030 156 S HN 0.337 nan 8.310 nan 0.000 0.554 157 L N 0.129 121.369 121.223 0.028 0.000 2.189 157 L HA -0.158 4.216 4.340 0.058 0.000 0.214 157 L C 2.234 179.109 176.870 0.008 0.000 1.097 157 L CA 1.471 56.325 54.840 0.023 0.000 0.764 157 L CB -0.619 41.449 42.059 0.016 0.000 0.900 157 L HN 0.758 nan 8.230 nan 0.000 0.436 158 Q N -0.575 119.220 119.800 -0.008 0.000 2.219 158 Q HA 0.183 4.557 4.340 0.058 0.000 0.209 158 Q C 0.863 176.837 176.000 -0.043 0.000 0.854 158 Q CA -0.240 55.549 55.803 -0.023 0.000 0.960 158 Q CB 0.821 29.543 28.738 -0.027 0.000 1.116 158 Q HN 0.400 nan 8.270 nan 0.000 0.500 159 G N 0.817 109.590 108.800 -0.044 0.000 2.527 159 G HA2 0.124 4.119 3.960 0.058 0.000 0.248 159 G HA3 0.124 4.119 3.960 0.058 0.000 0.248 159 G C 0.582 175.417 174.900 -0.107 0.000 1.231 159 G CA -0.477 44.566 45.100 -0.094 0.000 0.838 159 G HN 0.236 nan 8.290 nan 0.000 0.570 160 I N 0.230 120.682 120.570 -0.197 0.000 2.335 160 I HA -0.187 4.017 4.170 0.058 0.000 0.251 160 I C 2.153 178.182 176.117 -0.147 0.000 1.129 160 I CA 1.797 62.972 61.300 -0.207 0.000 1.402 160 I CB -0.160 37.653 38.000 -0.312 0.000 1.069 160 I HN 0.686 nan 8.210 nan 0.000 0.424 161 H N 0.134 119.159 119.070 -0.074 0.000 2.525 161 H HA 0.371 4.968 4.556 0.069 0.000 0.275 161 H C 1.149 176.524 175.328 0.079 0.000 0.984 161 H CA 0.153 56.209 56.048 0.013 0.000 1.264 161 H CB 0.036 29.777 29.762 -0.035 0.000 1.432 161 H HN 0.491 nan 8.280 nan 0.000 0.549 162 G N 0.898 109.793 108.800 0.159 0.000 2.655 162 G HA2 -0.241 3.754 3.960 0.058 0.000 0.680 162 G HA3 -0.241 3.754 3.960 0.058 0.000 0.680 162 G C -1.245 173.784 174.900 0.216 0.000 1.302 162 G CA -0.511 44.677 45.100 0.146 0.000 0.872 162 G HN 0.286 nan 8.290 nan 0.000 0.540 163 D N -0.254 120.240 120.400 0.156 0.000 2.434 163 D HA 0.293 4.967 4.640 0.058 0.000 0.252 163 D C 1.621 178.051 176.300 0.218 0.000 1.185 163 D CA 0.236 54.332 54.000 0.160 0.000 0.886 163 D CB 1.029 41.883 40.800 0.091 0.000 1.148 163 D HN 0.577 nan 8.370 nan 0.000 0.483 164 M N 4.193 123.939 119.600 0.243 0.000 2.374 164 M HA -0.082 4.433 4.480 0.058 0.000 0.264 164 M C 1.158 177.553 176.300 0.157 0.000 1.067 164 M CA 1.285 56.709 55.300 0.206 0.000 1.103 164 M CB -0.146 32.560 32.600 0.176 0.000 1.402 164 M HN 0.353 nan 8.290 nan 0.000 0.444 165 N N -0.314 118.471 118.700 0.142 0.000 2.223 165 N HA -0.126 4.648 4.740 0.058 0.000 0.185 165 N C 1.588 177.204 175.510 0.177 0.000 1.016 165 N CA 1.722 54.855 53.050 0.139 0.000 0.863 165 N CB -0.170 38.373 38.487 0.094 0.000 0.983 165 N HN 0.335 nan 8.380 nan 0.000 0.429 166 V N 1.444 121.448 119.914 0.150 0.000 2.548 166 V HA -0.107 4.048 4.120 0.058 0.000 0.249 166 V C 2.203 178.433 176.094 0.226 0.000 1.055 166 V CA 0.956 63.348 62.300 0.154 0.000 1.065 166 V CB -0.214 31.662 31.823 0.088 0.000 0.681 166 V HN 0.184 nan 8.190 nan 0.000 0.462 167 I N -0.456 120.241 120.570 0.211 0.000 2.353 167 I HA -0.183 4.022 4.170 0.058 0.000 0.248 167 I C 2.130 178.364 176.117 0.195 0.000 1.119 167 I CA 1.425 62.853 61.300 0.214 0.000 1.417 167 I CB -0.150 37.985 38.000 0.226 0.000 1.078 167 I HN 0.232 nan 8.210 nan 0.000 0.421 168 L N -0.535 120.802 121.223 0.190 0.000 2.313 168 L HA -0.161 4.213 4.340 0.058 0.000 0.214 168 L C 2.369 179.365 176.870 0.210 0.000 1.119 168 L CA 0.623 55.564 54.840 0.167 0.000 0.809 168 L CB -0.571 41.573 42.059 0.143 0.000 0.933 168 L HN 0.536 nan 8.230 nan 0.000 0.449 169 W N 3.276 124.634 121.300 0.097 0.000 2.301 169 W HA -0.204 4.485 4.660 0.048 0.000 0.325 169 W C -0.809 175.766 176.519 0.093 0.000 1.250 169 W CA 1.851 59.266 57.345 0.117 0.000 1.261 169 W CB -1.469 28.050 29.460 0.098 0.000 1.157 169 W HN 0.109 nan 8.180 nan 0.000 0.473 170 P HA -0.173 nan 4.420 nan 0.000 0.219 170 P C 1.525 178.682 177.300 -0.240 0.000 1.146 170 P CA 2.128 65.121 63.100 -0.178 0.000 0.808 170 P CB -0.292 31.411 31.700 0.005 0.000 0.779 171 I N -1.110 119.364 120.570 -0.159 0.000 2.364 171 I HA -0.138 4.066 4.170 0.058 0.000 0.241 171 I C 2.451 178.438 176.117 -0.216 0.000 1.082 171 I CA 0.990 62.166 61.300 -0.208 0.000 1.401 171 I CB -0.863 37.069 38.000 -0.112 0.000 1.126 171 I HN -0.151 nan 8.210 nan 0.000 0.429 172 Q N 0.080 119.820 119.800 -0.100 0.000 2.224 172 Q HA -0.157 4.217 4.340 0.058 0.000 0.203 172 Q C 2.235 178.153 176.000 -0.136 0.000 0.970 172 Q CA 1.788 57.586 55.803 -0.008 0.000 0.865 172 Q CB -0.111 28.744 28.738 0.195 0.000 0.922 172 Q HN 0.454 nan 8.270 nan 0.000 0.445 173 S N -0.284 115.200 115.700 -0.359 0.000 2.541 173 S HA 0.052 4.557 4.470 0.058 0.000 0.219 173 S C 1.977 176.360 174.600 -0.362 0.000 1.025 173 S CA 0.654 58.488 58.200 -0.610 0.000 0.917 173 S CB -0.340 62.090 63.200 -1.284 0.000 0.859 173 S HN 0.408 nan 8.310 nan 0.000 0.584 174 G N 1.471 109.997 108.800 -0.457 0.000 2.450 174 G HA2 -0.049 3.945 3.960 0.058 0.000 0.220 174 G HA3 -0.049 3.945 3.960 0.058 0.000 0.220 174 G C 1.300 175.996 174.900 -0.341 0.000 1.130 174 G CA 1.068 45.944 45.100 -0.372 0.000 0.760 174 G HN 0.552 nan 8.290 nan 0.000 0.557 175 I N -0.691 119.706 120.570 -0.288 0.000 2.962 175 I HA 0.146 4.351 4.170 0.058 0.000 0.246 175 I C 2.566 178.679 176.117 -0.008 0.000 1.091 175 I CA 0.036 61.202 61.300 -0.223 0.000 1.469 175 I CB -0.286 37.395 38.000 -0.532 0.000 1.324 175 I HN 0.039 nan 8.210 nan 0.000 0.461 176 L N 0.302 121.492 121.223 -0.055 0.000 1.973 176 L HA -0.235 4.139 4.340 0.058 0.000 0.208 176 L C 2.787 179.796 176.870 0.232 0.000 1.073 176 L CA 1.800 56.727 54.840 0.145 0.000 0.746 176 L CB -0.895 41.152 42.059 -0.019 0.000 0.891 176 L HN 0.329 nan 8.230 nan 0.000 0.433 177 H N -0.438 118.557 119.070 -0.125 0.000 2.457 177 H HA -0.208 4.380 4.556 0.054 0.000 0.294 177 H C 1.889 177.098 175.328 -0.199 0.000 1.064 177 H CA 1.203 57.114 56.048 -0.228 0.000 1.330 177 H CB -0.141 29.118 29.762 -0.838 0.000 1.395 177 H HN 0.262 nan 8.280 nan 0.000 0.541 178 F N -0.382 119.252 119.950 -0.528 0.000 2.250 178 F HA -0.205 4.363 4.527 0.069 0.000 0.301 178 F C 1.757 177.101 175.800 -0.760 0.000 1.077 178 F CA 1.201 58.543 58.000 -1.097 0.000 1.348 178 F CB -0.237 38.192 39.000 -0.952 0.000 1.040 178 F HN 0.215 nan 8.300 nan 0.000 0.509 179 C N 0.549 119.557 119.300 -0.487 0.000 2.626 179 C HA 0.427 4.921 4.460 0.058 0.000 0.266 179 C C 1.953 176.598 174.990 -0.576 0.000 1.317 179 C CA 0.698 59.372 59.018 -0.573 0.000 1.716 179 C CB -0.842 26.698 27.740 -0.333 0.000 1.819 179 C HN 0.881 nan 8.230 nan 0.000 0.578 180 G N -0.295 108.232 108.800 -0.456 0.000 2.238 180 G HA2 -0.206 3.789 3.960 0.058 0.000 0.217 180 G HA3 -0.206 3.789 3.960 0.058 0.000 0.217 180 G C 0.090 174.930 174.900 -0.101 0.000 0.996 180 G CA -0.480 44.405 45.100 -0.360 0.000 0.632 180 G HN 0.303 nan 8.290 nan 0.000 0.503 181 F N 1.764 121.739 119.950 0.041 0.000 2.650 181 F HA 0.299 4.862 4.527 0.060 0.000 0.355 181 F C 1.429 177.357 175.800 0.213 0.000 1.163 181 F CA 0.989 59.086 58.000 0.161 0.000 1.374 181 F CB 0.476 39.593 39.000 0.195 0.000 1.065 181 F HN 0.129 nan 8.300 nan 0.000 0.616 182 Q N 2.172 122.248 119.800 0.459 0.000 2.509 182 Q HA 0.319 4.694 4.340 0.058 0.000 0.230 182 Q C -1.045 175.138 176.000 0.305 0.000 1.089 182 Q CA -0.599 55.401 55.803 0.328 0.000 0.901 182 Q CB 1.145 29.991 28.738 0.180 0.000 1.208 182 Q HN 0.334 nan 8.270 nan 0.000 0.529 183 V N 4.780 124.900 119.914 0.342 0.000 2.479 183 V HA 0.095 4.249 4.120 0.058 0.000 0.281 183 V C 0.466 176.688 176.094 0.213 0.000 1.031 183 V CA 0.161 62.632 62.300 0.285 0.000 1.038 183 V CB -0.035 32.009 31.823 0.369 0.000 0.981 183 V HN 0.610 nan 8.190 nan 0.000 0.478 184 L N 3.294 124.613 121.223 0.160 0.000 2.400 184 L HA 0.486 4.861 4.340 0.058 0.000 0.264 184 L C 0.657 177.593 176.870 0.109 0.000 1.061 184 L CA -0.884 54.026 54.840 0.117 0.000 0.799 184 L CB 0.739 42.861 42.059 0.105 0.000 1.240 184 L HN 0.548 nan 8.230 nan 0.000 0.461 185 E N 2.206 122.458 120.200 0.086 0.000 2.529 185 E HA 0.003 4.388 4.350 0.058 0.000 0.259 185 E C -2.192 174.452 176.600 0.073 0.000 0.966 185 E CA -1.230 55.213 56.400 0.072 0.000 0.937 185 E CB 0.078 29.815 29.700 0.061 0.000 0.923 185 E HN 0.243 nan 8.360 nan 0.000 0.468 186 P HA -0.026 nan 4.420 nan 0.000 0.275 186 P C -0.943 176.327 177.300 -0.049 0.000 1.227 186 P CA -0.235 62.866 63.100 0.001 0.000 0.781 186 P CB 0.803 32.494 31.700 -0.016 0.000 0.906 187 Q N 2.891 122.614 119.800 -0.127 0.000 2.406 187 Q HA 0.327 4.702 4.340 0.058 0.000 0.242 187 Q C -1.097 174.712 176.000 -0.318 0.000 1.036 187 Q CA 0.042 55.710 55.803 -0.226 0.000 0.904 187 Q CB -0.556 27.888 28.738 -0.490 0.000 1.244 187 Q HN 0.384 nan 8.270 nan 0.000 0.478 188 L N 3.387 124.453 121.223 -0.261 0.000 2.282 188 L HA 0.533 4.908 4.340 0.058 0.000 0.288 188 L C -0.246 176.386 176.870 -0.398 0.000 1.033 188 L CA -0.494 54.103 54.840 -0.404 0.000 0.807 188 L CB 1.832 43.635 42.059 -0.427 0.000 1.209 188 L HN 0.497 nan 8.230 nan 0.000 0.423 189 T N 2.190 116.463 114.554 -0.470 0.000 2.977 189 T HA 0.407 4.791 4.350 0.058 0.000 0.346 189 T C -0.527 173.973 174.700 -0.332 0.000 1.140 189 T CA -0.451 61.464 62.100 -0.308 0.000 1.040 189 T CB -0.043 68.690 68.868 -0.224 0.000 1.046 189 T HN 0.116 nan 8.240 nan 0.000 0.494 190 Y N 1.740 121.991 120.300 -0.082 0.000 2.314 190 Y HA 0.248 4.832 4.550 0.057 0.000 0.334 190 Y C 1.509 177.383 175.900 -0.043 0.000 1.266 190 Y CA -0.482 57.595 58.100 -0.039 0.000 1.391 190 Y CB 0.548 39.016 38.460 0.014 0.000 1.306 190 Y HN 0.811 nan 8.280 nan 0.000 0.558 191 S N 0.406 116.212 115.700 0.177 0.000 3.268 191 S HA -0.274 4.231 4.470 0.058 0.000 0.347 191 S C 0.772 175.393 174.600 0.035 0.000 0.925 191 S CA 0.518 58.795 58.200 0.128 0.000 1.286 191 S CB -1.650 61.630 63.200 0.133 0.000 0.890 191 S HN 0.693 nan 8.310 nan 0.000 0.495 192 I N 1.274 121.799 120.570 -0.075 0.000 2.756 192 I HA 0.149 4.353 4.170 0.058 0.000 0.262 192 I C 2.012 178.002 176.117 -0.212 0.000 1.225 192 I CA 1.295 62.455 61.300 -0.234 0.000 1.472 192 I CB -0.801 36.980 38.000 -0.367 0.000 1.094 192 I HN 0.626 nan 8.210 nan 0.000 0.454 193 G N -1.707 107.013 108.800 -0.133 0.000 2.920 193 G HA2 -0.131 3.863 3.960 0.058 0.000 0.208 193 G HA3 -0.131 3.863 3.960 0.058 0.000 0.208 193 G C 0.842 175.515 174.900 -0.377 0.000 1.159 193 G CA 0.261 45.223 45.100 -0.230 0.000 0.784 193 G HN 0.556 nan 8.290 nan 0.000 0.535 194 H N -0.635 118.388 119.070 -0.077 0.000 2.785 194 H HA 0.213 4.803 4.556 0.056 0.000 0.268 194 H C 0.475 175.764 175.328 -0.065 0.000 1.153 194 H CA 0.163 56.176 56.048 -0.058 0.000 1.111 194 H CB 0.834 30.572 29.762 -0.040 0.000 1.633 194 H HN 0.232 nan 8.280 nan 0.000 0.576 195 T N -0.513 114.026 114.554 -0.024 0.000 2.799 195 T HA 0.380 4.765 4.350 0.058 0.000 0.286 195 T C -2.614 172.049 174.700 -0.062 0.000 0.973 195 T CA -2.264 59.806 62.100 -0.050 0.000 1.035 195 T CB 1.833 70.636 68.868 -0.109 0.000 0.932 195 T HN -0.137 nan 8.240 nan 0.000 0.469 196 P HA 0.201 nan 4.420 nan 0.000 0.269 196 P C 0.969 178.253 177.300 -0.027 0.000 1.211 196 P CA -0.255 62.830 63.100 -0.024 0.000 0.781 196 P CB 0.228 31.922 31.700 -0.010 0.000 0.877 197 A N 2.834 125.646 122.820 -0.014 0.000 1.859 197 A HA -0.268 4.087 4.320 0.058 0.000 0.217 197 A C 1.748 179.343 177.584 0.018 0.000 1.198 197 A CA 2.446 54.485 52.037 0.004 0.000 0.629 197 A CB -1.682 17.324 19.000 0.010 0.000 0.830 197 A HN 0.684 nan 8.150 nan 0.000 0.446 198 D N 0.610 121.019 120.400 0.015 0.000 2.133 198 D HA -0.120 4.555 4.640 0.058 0.000 0.195 198 D C 1.753 178.068 176.300 0.025 0.000 0.997 198 D CA 1.829 55.842 54.000 0.021 0.000 0.840 198 D CB -0.841 39.967 40.800 0.015 0.000 0.947 198 D HN 0.468 nan 8.370 nan 0.000 0.452 199 A N 0.453 123.280 122.820 0.012 0.000 1.930 199 A HA -0.120 4.234 4.320 0.058 0.000 0.217 199 A C 2.296 179.891 177.584 0.019 0.000 1.175 199 A CA 1.327 53.370 52.037 0.009 0.000 0.627 199 A CB -0.522 18.472 19.000 -0.011 0.000 0.815 199 A HN 0.142 nan 8.150 nan 0.000 0.443 200 R N -0.422 120.084 120.500 0.009 0.000 2.120 200 R HA -0.078 4.297 4.340 0.058 0.000 0.234 200 R C 1.773 178.200 176.300 0.211 0.000 1.123 200 R CA 1.273 57.406 56.100 0.056 0.000 0.975 200 R CB -0.349 29.966 30.300 0.025 0.000 0.866 200 R HN 0.477 nan 8.270 nan 0.000 0.446 201 I N 0.970 121.617 120.570 0.129 0.000 2.315 201 I HA -0.204 4.000 4.170 0.058 0.000 0.248 201 I C 2.142 178.320 176.117 0.102 0.000 1.117 201 I CA 1.281 62.648 61.300 0.111 0.000 1.404 201 I CB -1.084 36.956 38.000 0.067 0.000 1.071 201 I HN 0.147 nan 8.210 nan 0.000 0.419 202 Q N 0.643 120.495 119.800 0.087 0.000 2.123 202 Q HA -0.018 4.357 4.340 0.058 0.000 0.199 202 Q C 2.397 178.461 176.000 0.106 0.000 0.966 202 Q CA 1.151 57.001 55.803 0.077 0.000 0.845 202 Q CB -0.276 28.495 28.738 0.055 0.000 0.907 202 Q HN 0.525 nan 8.270 nan 0.000 0.439 203 I N 0.493 121.145 120.570 0.136 0.000 2.286 203 I HA -0.261 3.943 4.170 0.058 0.000 0.248 203 I C 2.168 178.414 176.117 0.215 0.000 1.115 203 I CA 0.954 62.356 61.300 0.170 0.000 1.392 203 I CB -0.269 37.851 38.000 0.199 0.000 1.065 203 I HN 0.121 nan 8.210 nan 0.000 0.418 204 L N 0.001 121.353 121.223 0.215 0.000 2.109 204 L HA -0.139 4.236 4.340 0.058 0.000 0.207 204 L C 2.606 179.560 176.870 0.141 0.000 1.086 204 L CA 0.963 55.893 54.840 0.151 0.000 0.760 204 L CB -0.537 41.550 42.059 0.047 0.000 0.910 204 L HN 0.183 nan 8.230 nan 0.000 0.437 205 E N 0.363 120.625 120.200 0.104 0.000 2.106 205 E HA -0.125 4.259 4.350 0.058 0.000 0.192 205 E C 2.207 178.855 176.600 0.080 0.000 0.984 205 E CA 1.273 57.714 56.400 0.067 0.000 0.806 205 E CB -0.381 29.350 29.700 0.052 0.000 0.750 205 E HN 0.479 nan 8.360 nan 0.000 0.458 206 G N 0.386 109.257 108.800 0.119 0.000 2.408 206 G HA2 -0.245 3.750 3.960 0.058 0.000 0.217 206 G HA3 -0.245 3.750 3.960 0.058 0.000 0.217 206 G C 1.463 176.480 174.900 0.194 0.000 1.150 206 G CA 0.481 45.657 45.100 0.128 0.000 0.776 206 G HN 0.357 nan 8.290 nan 0.000 0.542 207 W N 1.397 122.687 121.300 -0.018 0.000 2.355 207 W HA -0.075 4.622 4.660 0.062 0.000 0.309 207 W C 2.388 178.871 176.519 -0.060 0.000 1.206 207 W CA 1.192 58.511 57.345 -0.043 0.000 1.284 207 W CB 0.100 29.522 29.460 -0.063 0.000 1.145 207 W HN 0.162 nan 8.180 nan 0.000 0.502 208 K N 0.333 120.674 120.400 -0.100 0.000 2.057 208 K HA -0.241 4.114 4.320 0.058 0.000 0.207 208 K C 1.913 178.398 176.600 -0.192 0.000 1.049 208 K CA 1.648 57.785 56.287 -0.250 0.000 0.931 208 K CB -0.363 32.060 32.500 -0.130 0.000 0.714 208 K HN -0.075 nan 8.250 nan 0.000 0.440 209 K N 1.588 121.941 120.400 -0.079 0.000 2.063 209 K HA -0.158 4.197 4.320 0.058 0.000 0.208 209 K C 2.072 178.634 176.600 -0.063 0.000 1.048 209 K CA 1.363 57.621 56.287 -0.048 0.000 0.928 209 K CB -0.090 32.411 32.500 0.002 0.000 0.713 209 K HN -0.016 nan 8.250 nan 0.000 0.442 210 R N 0.181 120.646 120.500 -0.059 0.000 2.081 210 R HA -0.056 4.319 4.340 0.058 0.000 0.235 210 R C 2.017 178.222 176.300 -0.159 0.000 1.131 210 R CA 1.485 57.555 56.100 -0.051 0.000 0.960 210 R CB -0.328 30.004 30.300 0.053 0.000 0.856 210 R HN 0.234 nan 8.270 nan 0.000 0.436 211 L N 0.838 121.842 121.223 -0.365 0.000 2.450 211 L HA -0.115 4.259 4.340 0.058 0.000 0.224 211 L C 1.842 178.547 176.870 -0.275 0.000 1.149 211 L CA 1.023 55.587 54.840 -0.459 0.000 0.816 211 L CB -0.241 41.376 42.059 -0.737 0.000 0.932 211 L HN 0.301 nan 8.230 nan 0.000 0.449 212 E N 0.144 120.251 120.200 -0.155 0.000 2.274 212 E HA -0.066 4.319 4.350 0.058 0.000 0.194 212 E C 0.625 177.248 176.600 0.039 0.000 0.996 212 E CA 0.590 56.960 56.400 -0.049 0.000 0.840 212 E CB 0.182 29.863 29.700 -0.032 0.000 0.772 212 E HN 0.566 nan 8.360 nan 0.000 0.491 213 N N 0.171 118.892 118.700 0.035 0.000 2.307 213 N HA 0.064 4.838 4.740 0.058 0.000 0.248 213 N C 1.018 176.600 175.510 0.121 0.000 1.322 213 N CA 0.157 53.269 53.050 0.104 0.000 0.861 213 N CB 0.706 39.240 38.487 0.078 0.000 1.303 213 N HN 0.067 nan 8.380 nan 0.000 0.498 214 I N -1.170 119.453 120.570 0.088 0.000 2.208 214 I HA -0.180 4.025 4.170 0.058 0.000 0.245 214 I C 2.261 178.496 176.117 0.198 0.000 1.097 214 I CA 1.197 62.554 61.300 0.095 0.000 1.363 214 I CB -0.510 37.498 38.000 0.015 0.000 1.051 214 I HN 0.264 nan 8.210 nan 0.000 0.413 215 W N 2.365 123.743 121.300 0.130 0.000 2.387 215 W HA -0.195 4.499 4.660 0.057 0.000 0.272 215 W C 1.010 177.606 176.519 0.128 0.000 1.224 215 W CA 1.489 58.943 57.345 0.182 0.000 1.210 215 W CB -0.026 29.603 29.460 0.283 0.000 1.125 215 W HN 0.279 nan 8.180 nan 0.000 0.572 216 D N 0.074 120.575 120.400 0.169 0.000 2.349 216 D HA 0.018 4.692 4.640 0.058 0.000 0.214 216 D C 0.178 176.490 176.300 0.020 0.000 1.063 216 D CA 0.457 54.503 54.000 0.077 0.000 0.847 216 D CB 0.108 40.979 40.800 0.118 0.000 0.933 216 D HN 0.259 nan 8.370 nan 0.000 0.513 217 E N 0.578 120.786 120.200 0.013 0.000 2.392 217 E HA 0.157 4.542 4.350 0.058 0.000 0.259 217 E C -0.075 176.515 176.600 -0.016 0.000 1.108 217 E CA 0.211 56.618 56.400 0.011 0.000 0.916 217 E CB 0.904 30.622 29.700 0.031 0.000 0.989 217 E HN -0.101 nan 8.360 nan 0.000 0.432 218 T N 3.317 117.874 114.554 0.005 0.000 2.845 218 T HA 0.317 4.701 4.350 0.058 0.000 0.288 218 T C -2.263 172.451 174.700 0.024 0.000 0.980 218 T CA -1.567 60.538 62.100 0.008 0.000 1.071 218 T CB 1.072 69.951 68.868 0.019 0.000 0.941 218 T HN 0.269 nan 8.240 nan 0.000 0.487 219 P HA 0.341 nan 4.420 nan 0.000 0.276 219 P C -0.014 177.318 177.300 0.053 0.000 1.252 219 P CA -0.781 62.358 63.100 0.065 0.000 0.802 219 P CB 0.564 32.322 31.700 0.096 0.000 1.035 220 L N 0.228 121.472 121.223 0.035 0.000 2.473 220 L HA 0.116 4.491 4.340 0.058 0.000 0.265 220 L C 0.604 177.374 176.870 -0.167 0.000 1.243 220 L CA -0.158 54.628 54.840 -0.089 0.000 0.822 220 L CB -0.254 41.689 42.059 -0.194 0.000 1.101 220 L HN 0.393 nan 8.230 nan 0.000 0.507 221 Y N 0.568 120.642 120.300 -0.377 0.000 2.330 221 Y HA 0.511 5.096 4.550 0.058 0.000 0.336 221 Y C -1.012 174.580 175.900 -0.514 0.000 1.036 221 Y CA -0.595 57.331 58.100 -0.290 0.000 1.125 221 Y CB 0.882 39.261 38.460 -0.134 0.000 1.194 221 Y HN 0.172 nan 8.280 nan 0.000 0.469 222 F N 3.737 123.226 119.950 -0.769 0.000 2.565 222 F HA 0.649 5.207 4.527 0.052 0.000 0.313 222 F C -0.004 175.411 175.800 -0.643 0.000 1.091 222 F CA -1.173 56.528 58.000 -0.499 0.000 0.915 222 F CB 1.650 40.334 39.000 -0.528 0.000 1.208 222 F HN 0.685 nan 8.300 nan 0.000 0.453 223 A N 4.161 126.981 122.820 -0.001 0.000 2.537 223 A HA 0.393 4.748 4.320 0.058 0.000 0.260 223 A C -2.398 175.284 177.584 0.163 0.000 1.082 223 A CA -1.000 51.088 52.037 0.085 0.000 0.765 223 A CB -0.914 18.224 19.000 0.231 0.000 1.019 223 A HN 0.395 nan 8.150 nan 0.000 0.507 224 P HA 0.033 nan 4.420 nan 0.000 0.267 224 P C 1.001 178.480 177.300 0.299 0.000 1.200 224 P CA 0.360 63.568 63.100 0.181 0.000 0.772 224 P CB 0.667 32.450 31.700 0.138 0.000 0.855 225 S N 0.338 116.184 115.700 0.244 0.000 2.474 225 S HA -0.137 4.368 4.470 0.058 0.000 0.235 225 S C 1.644 176.448 174.600 0.339 0.000 0.997 225 S CA 1.070 59.446 58.200 0.292 0.000 0.949 225 S CB -1.173 62.127 63.200 0.167 0.000 0.766 225 S HN 0.537 nan 8.310 nan 0.000 0.517 226 S N 1.821 117.651 115.700 0.217 0.000 2.515 226 S HA 0.152 4.657 4.470 0.058 0.000 0.231 226 S C 1.434 176.089 174.600 0.092 0.000 0.987 226 S CA 0.304 58.588 58.200 0.140 0.000 0.936 226 S CB -0.787 62.468 63.200 0.091 0.000 0.766 226 S HN 0.599 nan 8.310 nan 0.000 0.528 227 L N -0.192 121.069 121.223 0.064 0.000 2.592 227 L HA 0.425 4.800 4.340 0.058 0.000 0.227 227 L C -0.418 176.174 176.870 -0.463 0.000 1.127 227 L CA -0.156 54.547 54.840 -0.228 0.000 0.884 227 L CB -0.314 41.507 42.059 -0.397 0.000 1.065 227 L HN 0.216 nan 8.230 nan 0.000 0.457 228 F N -1.440 118.525 119.950 0.026 0.000 2.579 228 F HA 0.368 4.931 4.527 0.061 0.000 0.324 228 F C 0.246 176.075 175.800 0.048 0.000 1.058 228 F CA -1.192 56.838 58.000 0.049 0.000 0.944 228 F CB 1.003 40.063 39.000 0.099 0.000 1.245 228 F HN -0.244 nan 8.300 nan 0.000 0.477 229 D N 2.622 123.155 120.400 0.223 0.000 2.441 229 D HA 0.270 4.945 4.640 0.058 0.000 0.221 229 D C -0.428 175.890 176.300 0.031 0.000 1.156 229 D CA 0.001 54.053 54.000 0.087 0.000 0.896 229 D CB 0.699 41.514 40.800 0.024 0.000 1.028 229 D HN 0.330 nan 8.370 nan 0.000 0.509 230 L N 5.076 126.328 121.223 0.049 0.000 2.462 230 L HA 0.220 4.595 4.340 0.058 0.000 0.283 230 L C 0.548 177.258 176.870 -0.266 0.000 1.166 230 L CA -0.187 54.650 54.840 -0.006 0.000 0.964 230 L CB -0.585 41.584 42.059 0.185 0.000 1.294 230 L HN 0.358 nan 8.230 nan 0.000 0.449 231 N N 1.760 119.924 118.700 -0.894 0.000 4.851 231 N HA -0.097 4.678 4.740 0.058 0.000 0.190 231 N C -0.258 174.786 175.510 -0.777 0.000 1.101 231 N CA -0.710 51.947 53.050 -0.654 0.000 0.958 231 N CB 0.223 38.577 38.487 -0.222 0.000 1.570 231 N HN 0.061 nan 8.380 nan 0.000 0.601 232 F N 1.176 120.844 119.950 -0.469 0.000 2.407 232 F HA 0.125 4.687 4.527 0.059 0.000 0.299 232 F C 2.444 178.193 175.800 -0.084 0.000 1.097 232 F CA 1.130 59.050 58.000 -0.134 0.000 1.422 232 F CB -0.089 38.988 39.000 0.130 0.000 1.067 232 F HN 0.559 nan 8.300 nan 0.000 0.539 233 Q N -0.282 119.459 119.800 -0.098 0.000 2.234 233 Q HA -0.167 4.208 4.340 0.058 0.000 0.206 233 Q C 2.109 178.000 176.000 -0.182 0.000 0.980 233 Q CA 1.509 57.227 55.803 -0.141 0.000 0.869 233 Q CB -0.189 28.504 28.738 -0.075 0.000 0.912 233 Q HN 0.482 nan 8.270 nan 0.000 0.436 234 A N -1.676 121.036 122.820 -0.180 0.000 2.035 234 A HA 0.365 4.720 4.320 0.058 0.000 0.208 234 A C 1.403 178.924 177.584 -0.106 0.000 1.206 234 A CA 1.081 53.040 52.037 -0.130 0.000 0.773 234 A CB 0.394 19.335 19.000 -0.098 0.000 0.878 234 A HN 0.376 nan 8.150 nan 0.000 0.469 235 G N -1.788 106.951 108.800 -0.101 0.000 2.131 235 G HA2 -0.132 3.863 3.960 0.058 0.000 0.201 235 G HA3 -0.132 3.863 3.960 0.058 0.000 0.201 235 G C 0.288 175.458 174.900 0.451 0.000 1.000 235 G CA -0.238 44.972 45.100 0.184 0.000 0.680 235 G HN 0.886 nan 8.290 nan 0.000 0.514 236 F N -1.965 118.135 119.950 0.251 0.000 3.067 236 F HA -0.207 4.358 4.527 0.063 0.000 0.279 236 F C 1.068 177.037 175.800 0.281 0.000 0.945 236 F CA 1.069 59.219 58.000 0.250 0.000 0.948 236 F CB -1.685 37.462 39.000 0.244 0.000 0.898 236 F HN 0.415 nan 8.300 nan 0.000 0.746 237 L N -0.398 121.035 121.223 0.351 0.000 2.358 237 L HA 0.515 4.890 4.340 0.058 0.000 0.268 237 L C 0.849 177.906 176.870 0.311 0.000 1.032 237 L CA -1.190 53.856 54.840 0.344 0.000 0.805 237 L CB 1.128 43.302 42.059 0.191 0.000 1.253 237 L HN 0.112 nan 8.230 nan 0.000 0.452 238 M N 1.254 120.959 119.600 0.174 0.000 2.250 238 M HA -0.012 4.503 4.480 0.058 0.000 0.337 238 M C 0.018 176.251 176.300 -0.112 0.000 1.161 238 M CA 0.319 55.492 55.300 -0.212 0.000 1.088 238 M CB 0.344 32.772 32.600 -0.286 0.000 1.639 238 M HN 0.357 nan 8.290 nan 0.000 0.447 239 K N 3.392 123.696 120.400 -0.159 0.000 2.451 239 K HA -0.023 4.332 4.320 0.058 0.000 0.280 239 K C 0.975 177.530 176.600 -0.075 0.000 1.020 239 K CA -0.003 56.236 56.287 -0.080 0.000 1.008 239 K CB 0.673 33.128 32.500 -0.076 0.000 0.917 239 K HN 0.479 nan 8.250 nan 0.000 0.478 240 K N 3.048 123.422 120.400 -0.044 0.000 2.077 240 K HA -0.281 4.074 4.320 0.058 0.000 0.213 240 K C 1.536 178.111 176.600 -0.042 0.000 1.051 240 K CA 2.014 58.279 56.287 -0.037 0.000 0.929 240 K CB -0.109 32.376 32.500 -0.025 0.000 0.715 240 K HN 0.748 nan 8.250 nan 0.000 0.451 241 E N 1.383 121.559 120.200 -0.040 0.000 2.058 241 E HA -0.159 4.226 4.350 0.058 0.000 0.194 241 E C 2.193 178.764 176.600 -0.049 0.000 0.997 241 E CA 1.570 57.948 56.400 -0.037 0.000 0.801 241 E CB -0.838 28.843 29.700 -0.031 0.000 0.746 241 E HN 0.127 nan 8.360 nan 0.000 0.450 242 V N 2.188 122.058 119.914 -0.072 0.000 2.407 242 V HA -0.265 3.890 4.120 0.058 0.000 0.248 242 V C 2.693 178.735 176.094 -0.087 0.000 1.055 242 V CA 2.096 64.341 62.300 -0.093 0.000 1.049 242 V CB -0.779 30.949 31.823 -0.159 0.000 0.662 242 V HN 0.231 nan 8.190 nan 0.000 0.455 243 Q N -0.051 119.699 119.800 -0.085 0.000 2.030 243 Q HA -0.247 4.128 4.340 0.058 0.000 0.204 243 Q C 2.109 178.083 176.000 -0.043 0.000 0.986 243 Q CA 1.850 57.614 55.803 -0.065 0.000 0.843 243 Q CB -0.470 28.237 28.738 -0.050 0.000 0.904 243 Q HN 0.613 nan 8.270 nan 0.000 0.420 244 D N 0.881 121.259 120.400 -0.036 0.000 2.104 244 D HA -0.180 4.495 4.640 0.058 0.000 0.194 244 D C 1.769 178.054 176.300 -0.026 0.000 0.994 244 D CA 0.956 54.940 54.000 -0.027 0.000 0.830 244 D CB -0.290 40.495 40.800 -0.023 0.000 0.959 244 D HN 0.252 nan 8.370 nan 0.000 0.452 245 E N 0.738 120.920 120.200 -0.029 0.000 2.401 245 E HA -0.173 4.212 4.350 0.058 0.000 0.199 245 E C 1.157 177.744 176.600 -0.023 0.000 1.023 245 E CA 0.718 57.104 56.400 -0.024 0.000 0.859 245 E CB 0.234 29.919 29.700 -0.025 0.000 0.780 245 E HN 0.281 nan 8.360 nan 0.000 0.523 246 E N 0.015 120.198 120.200 -0.028 0.000 2.415 246 E HA 0.006 4.390 4.350 0.058 0.000 0.197 246 E C 1.735 178.324 176.600 -0.019 0.000 1.007 246 E CA 0.031 56.418 56.400 -0.022 0.000 0.890 246 E CB 0.140 29.822 29.700 -0.029 0.000 0.891 246 E HN 0.263 nan 8.360 nan 0.000 0.496 247 K N 1.763 122.151 120.400 -0.021 0.000 2.160 247 K HA -0.145 4.210 4.320 0.058 0.000 0.206 247 K C 1.192 177.778 176.600 -0.023 0.000 1.047 247 K CA 1.391 57.666 56.287 -0.020 0.000 0.930 247 K CB -0.224 32.264 32.500 -0.019 0.000 0.720 247 K HN 0.066 nan 8.250 nan 0.000 0.450 248 N N 1.185 119.872 118.700 -0.022 0.000 2.389 248 N HA 0.037 4.812 4.740 0.058 0.000 0.237 248 N C -0.735 174.759 175.510 -0.027 0.000 1.148 248 N CA 0.014 53.049 53.050 -0.025 0.000 0.854 248 N CB 0.265 38.740 38.487 -0.020 0.000 1.115 248 N HN -0.128 nan 8.380 nan 0.000 0.492 249 K N -0.138 120.245 120.400 -0.029 0.000 2.259 249 K HA 0.320 4.675 4.320 0.058 0.000 0.249 249 K C 0.717 177.272 176.600 -0.075 0.000 0.942 249 K CA -0.729 55.542 56.287 -0.028 0.000 0.816 249 K CB 2.413 34.916 32.500 0.005 0.000 1.155 249 K HN -0.082 nan 8.250 nan 0.000 0.428 250 K N 1.242 121.558 120.400 -0.139 0.000 2.076 250 K HA 0.119 4.473 4.320 0.058 0.000 0.204 250 K C -0.303 176.012 176.600 -0.475 0.000 1.051 250 K CA 1.098 57.163 56.287 -0.370 0.000 0.949 250 K CB 0.199 32.349 32.500 -0.584 0.000 0.726 250 K HN 0.376 nan 8.250 nan 0.000 0.443 251 F N -0.241 119.705 119.950 -0.006 0.000 2.497 251 F HA 0.418 4.980 4.527 0.057 0.000 0.331 251 F C 1.092 176.898 175.800 0.010 0.000 1.060 251 F CA -0.923 57.077 58.000 0.001 0.000 0.989 251 F CB 0.990 39.983 39.000 -0.012 0.000 1.245 251 F HN -0.044 nan 8.300 nan 0.000 0.486 252 G N 0.363 109.313 108.800 0.250 0.000 2.535 252 G HA2 0.370 4.364 3.960 0.058 0.000 0.282 252 G HA3 0.370 4.364 3.960 0.058 0.000 0.282 252 G C 0.625 175.621 174.900 0.160 0.000 1.350 252 G CA -0.597 44.603 45.100 0.166 0.000 1.039 252 G HN 0.653 nan 8.290 nan 0.000 0.509 253 L N -0.464 120.863 121.223 0.173 0.000 2.102 253 L HA 0.169 4.544 4.340 0.058 0.000 0.202 253 L C 1.461 178.509 176.870 0.297 0.000 1.076 253 L CA 1.261 56.249 54.840 0.246 0.000 0.761 253 L CB -0.428 41.801 42.059 0.283 0.000 0.921 253 L HN 0.652 nan 8.230 nan 0.000 0.444 254 S N -3.310 112.529 115.700 0.230 0.000 2.790 254 S HA 0.281 4.786 4.470 0.058 0.000 0.292 254 S C 0.493 175.029 174.600 -0.108 0.000 1.197 254 S CA -0.632 57.640 58.200 0.120 0.000 0.851 254 S CB 1.581 64.928 63.200 0.245 0.000 1.217 254 S HN -0.231 nan 8.310 nan 0.000 0.526 255 V N 1.262 120.970 119.914 -0.344 0.000 2.287 255 V HA -0.033 4.121 4.120 0.058 0.000 0.248 255 V C 2.565 178.192 176.094 -0.779 0.000 1.053 255 V CA 2.659 64.647 62.300 -0.519 0.000 1.027 255 V CB -1.449 30.078 31.823 -0.493 0.000 0.646 255 V HN 1.041 nan 8.190 nan 0.000 0.447 256 G N -1.834 105.982 108.800 -1.641 0.000 2.494 256 G HA2 -0.122 3.873 3.960 0.058 0.000 0.216 256 G HA3 -0.122 3.873 3.960 0.058 0.000 0.216 256 G C 0.809 175.433 174.900 -0.459 0.000 1.140 256 G CA 0.076 44.541 45.100 -1.058 0.000 0.801 256 G HN 0.656 nan 8.290 nan 0.000 0.536 257 H N -0.361 118.602 119.070 -0.178 0.000 2.499 257 H HA 0.238 4.833 4.556 0.064 0.000 0.262 257 H C 1.325 176.606 175.328 -0.079 0.000 1.363 257 H CA -0.367 55.644 56.048 -0.061 0.000 1.072 257 H CB 0.058 29.895 29.762 0.124 0.000 1.602 257 H HN 0.652 nan 8.280 nan 0.000 0.526 258 H N -0.881 118.197 119.070 0.014 0.000 2.524 258 H HA 0.010 4.599 4.556 0.055 0.000 0.282 258 H C 1.235 176.596 175.328 0.055 0.000 1.016 258 H CA 0.553 56.613 56.048 0.019 0.000 1.270 258 H CB 0.086 29.829 29.762 -0.032 0.000 1.394 258 H HN 0.317 nan 8.280 nan 0.000 0.568 259 L N -0.335 120.715 121.223 -0.289 0.000 4.491 259 L HA -0.333 4.041 4.340 0.058 0.000 0.433 259 L C 1.602 178.450 176.870 -0.036 0.000 1.135 259 L CA 0.823 55.583 54.840 -0.135 0.000 0.971 259 L CB -1.527 40.521 42.059 -0.019 0.000 1.949 259 L HN 0.899 nan 8.230 nan 0.000 0.953 260 G N -1.488 107.372 108.800 0.101 0.000 2.194 260 G HA2 -0.257 3.738 3.960 0.058 0.000 0.236 260 G HA3 -0.257 3.738 3.960 0.058 0.000 0.236 260 G C 0.390 175.379 174.900 0.147 0.000 0.987 260 G CA 0.550 45.765 45.100 0.193 0.000 0.635 260 G HN 0.451 nan 8.290 nan 0.000 0.520 261 K N 0.516 120.994 120.400 0.129 0.000 2.632 261 K HA 0.707 5.061 4.320 0.058 0.000 0.267 261 K C 0.580 177.237 176.600 0.096 0.000 1.028 261 K CA -0.318 56.008 56.287 0.065 0.000 1.045 261 K CB 0.353 32.867 32.500 0.023 0.000 1.400 261 K HN 0.075 nan 8.250 nan 0.000 0.522 262 S N 0.478 116.216 115.700 0.064 0.000 2.564 262 S HA 0.187 4.692 4.470 0.058 0.000 0.278 262 S C 0.171 174.953 174.600 0.304 0.000 1.333 262 S CA -0.484 57.816 58.200 0.165 0.000 1.048 262 S CB 0.041 63.335 63.200 0.157 0.000 0.900 262 S HN 0.243 nan 8.310 nan 0.000 0.505 263 I N 4.365 125.057 120.570 0.203 0.000 2.371 263 I HA 0.227 4.432 4.170 0.058 0.000 0.290 263 I C -2.109 174.046 176.117 0.064 0.000 1.028 263 I CA -2.314 59.061 61.300 0.124 0.000 1.345 263 I CB 0.756 38.769 38.000 0.021 0.000 1.407 263 I HN 0.342 nan 8.210 nan 0.000 0.501 264 P HA -0.009 nan 4.420 nan 0.000 0.261 264 P C -0.143 177.062 177.300 -0.158 0.000 1.203 264 P CA -0.200 62.758 63.100 -0.236 0.000 0.767 264 P CB -0.106 31.484 31.700 -0.183 0.000 0.785 265 T N 0.249 114.686 114.554 -0.194 0.000 2.891 265 T HA -0.043 4.342 4.350 0.058 0.000 0.296 265 T C 0.288 174.945 174.700 -0.072 0.000 1.025 265 T CA -0.317 61.723 62.100 -0.101 0.000 1.149 265 T CB -0.346 68.463 68.868 -0.099 0.000 1.007 265 T HN 0.485 nan 8.240 nan 0.000 0.528 266 D N 1.246 121.631 120.400 -0.025 0.000 2.689 266 D HA -0.198 4.477 4.640 0.058 0.000 0.237 266 D C 0.789 177.082 176.300 -0.012 0.000 1.148 266 D CA 1.112 55.110 54.000 -0.003 0.000 0.656 266 D CB -1.575 39.223 40.800 -0.003 0.000 1.050 266 D HN 0.900 nan 8.370 nan 0.000 0.426 267 N N 0.075 118.768 118.700 -0.011 0.000 2.244 267 N HA -0.166 4.609 4.740 0.058 0.000 0.183 267 N C 1.158 176.663 175.510 -0.008 0.000 1.016 267 N CA 1.209 54.251 53.050 -0.013 0.000 0.866 267 N CB 0.231 38.720 38.487 0.004 0.000 0.980 267 N HN 0.133 nan 8.380 nan 0.000 0.430 268 Q N -0.632 119.197 119.800 0.049 0.000 2.198 268 Q HA 0.294 4.669 4.340 0.058 0.000 0.209 268 Q C 0.680 176.722 176.000 0.070 0.000 0.848 268 Q CA 0.061 55.915 55.803 0.085 0.000 0.974 268 Q CB 0.880 29.740 28.738 0.204 0.000 1.115 268 Q HN 0.558 nan 8.270 nan 0.000 0.494 269 I N -1.182 119.414 120.570 0.044 0.000 4.607 269 I HA 0.113 4.317 4.170 0.058 0.000 0.324 269 I C 0.048 176.183 176.117 0.030 0.000 1.279 269 I CA 0.178 61.505 61.300 0.044 0.000 1.286 269 I CB 0.813 38.847 38.000 0.055 0.000 1.265 269 I HN -0.234 nan 8.210 nan 0.000 0.446 270 K N 1.965 122.373 120.400 0.013 0.000 2.378 270 K HA 0.665 5.019 4.320 0.058 0.000 0.252 270 K C -0.685 175.911 176.600 -0.006 0.000 0.931 270 K CA -0.396 55.895 56.287 0.006 0.000 0.794 270 K CB 2.443 34.942 32.500 -0.003 0.000 1.181 270 K HN -0.011 nan 8.250 nan 0.000 0.425 271 A N 2.171 124.993 122.820 0.004 0.000 2.313 271 A HA 0.319 4.674 4.320 0.058 0.000 0.261 271 A C 0.343 177.924 177.584 -0.004 0.000 1.090 271 A CA -0.174 51.866 52.037 0.006 0.000 0.807 271 A CB 0.178 19.190 19.000 0.020 0.000 1.055 271 A HN 0.688 nan 8.150 nan 0.000 0.492 272 R N -0.095 120.408 120.500 0.006 0.000 2.403 272 R HA -0.153 4.222 4.340 0.058 0.000 0.234 272 R C -0.067 176.200 176.300 -0.054 0.000 0.807 272 R CA 0.915 57.005 56.100 -0.017 0.000 0.615 272 R CB -1.482 28.817 30.300 -0.002 0.000 1.559 272 R HN 0.814 nan 8.270 nan 0.000 0.538 273 K N 0.000 120.346 120.400 -0.091 0.000 2.780 273 K HA 0.000 4.355 4.320 0.058 0.000 0.191 273 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 273 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543