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 1vq9_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 0.000 177.347 177.584 -0.395 0.000 1.274 1 A CA 0.000 51.766 52.037 -0.452 0.000 0.836 1 A CB 0.000 18.642 19.000 -0.597 0.000 0.831 2 T N 0.430 114.629 114.554 -0.592 0.000 2.746 2 T HA 0.364 4.714 4.350 0.000 0.000 0.267 2 T C 1.044 175.697 174.700 -0.078 0.000 1.039 2 T CA 1.965 63.919 62.100 -0.244 0.000 1.142 2 T CB -0.270 68.515 68.868 -0.139 0.000 0.866 2 T HN 1.517 nan 8.240 nan 0.000 0.444 3 G N -0.250 108.549 108.800 -0.002 0.000 2.554 3 G HA2 0.455 4.415 3.960 0.000 0.000 0.306 3 G HA3 0.455 4.415 3.960 0.000 0.000 0.306 3 G C -2.406 172.540 174.900 0.077 0.000 1.320 3 G CA -0.831 44.291 45.100 0.037 0.000 0.800 3 G HN -0.179 nan 8.290 nan 0.000 0.481 4 P HA -0.051 nan 4.420 nan 0.000 0.216 4 P C 1.588 178.927 177.300 0.065 0.000 1.150 4 P CA 0.878 64.009 63.100 0.051 0.000 0.837 4 P CB 0.242 31.961 31.700 0.031 0.000 0.786 5 R N -2.087 118.456 120.500 0.071 0.000 2.310 5 R HA 0.023 4.363 4.340 0.000 0.000 0.202 5 R C 0.363 176.705 176.300 0.070 0.000 0.933 5 R CA -0.285 55.848 56.100 0.055 0.000 1.054 5 R CB -0.433 29.890 30.300 0.038 0.000 0.985 5 R HN 0.133 nan 8.270 nan 0.000 0.489 6 Y N 1.547 121.845 120.300 -0.004 0.000 2.511 6 Y HA 0.011 4.561 4.550 0.000 0.000 0.332 6 Y C -0.280 175.617 175.900 -0.005 0.000 1.177 6 Y CA 0.094 58.191 58.100 -0.003 0.000 1.422 6 Y CB 0.564 39.023 38.460 -0.002 0.000 1.271 6 Y HN -0.230 nan 8.280 nan 0.000 0.550 7 K N 4.904 124.943 120.400 -0.602 0.000 2.293 7 K HA 0.468 4.789 4.320 0.000 0.000 0.267 7 K C -1.957 174.414 176.600 -0.381 0.000 1.010 7 K CA -0.501 55.569 56.287 -0.363 0.000 0.875 7 K CB 0.629 32.957 32.500 -0.288 0.000 1.106 7 K HN 0.440 nan 8.250 nan 0.000 0.450 8 V N 7.296 127.169 119.914 -0.068 0.000 2.394 8 V HA 0.394 4.514 4.120 0.000 0.000 0.282 8 V C -1.959 174.130 176.094 -0.007 0.000 1.031 8 V CA -1.939 60.391 62.300 0.050 0.000 0.881 8 V CB 1.094 33.001 31.823 0.140 0.000 0.982 8 V HN 0.810 nan 8.190 nan 0.000 0.451 9 P HA 0.133 nan 4.420 nan 0.000 0.268 9 P C 0.105 177.391 177.300 -0.023 0.000 1.208 9 P CA -0.101 62.986 63.100 -0.022 0.000 0.777 9 P CB 0.340 32.045 31.700 0.009 0.000 0.875 10 M N 1.678 121.233 119.600 -0.075 0.000 2.246 10 M HA -0.033 4.447 4.480 0.000 0.000 0.327 10 M C 2.028 178.331 176.300 0.006 0.000 1.090 10 M CA 0.520 55.771 55.300 -0.081 0.000 1.087 10 M CB 0.138 32.594 32.600 -0.239 0.000 1.587 10 M HN 0.425 nan 8.290 nan 0.000 0.444 11 R N 1.806 122.323 120.500 0.029 0.000 2.143 11 R HA -0.206 4.134 4.340 0.000 0.000 0.239 11 R C 1.875 178.228 176.300 0.089 0.000 1.126 11 R CA 2.199 58.332 56.100 0.055 0.000 0.927 11 R CB -0.122 30.208 30.300 0.050 0.000 0.860 11 R HN 0.602 nan 8.270 nan 0.000 0.433 12 R N -0.258 120.327 120.500 0.142 0.000 2.303 12 R HA -0.151 4.189 4.340 0.000 0.000 0.225 12 R C 2.193 178.610 176.300 0.195 0.000 1.114 12 R CA 1.075 57.274 56.100 0.166 0.000 1.007 12 R CB -0.154 30.259 30.300 0.188 0.000 0.861 12 R HN 0.123 nan 8.270 nan 0.000 0.471 13 R N 1.584 122.210 120.500 0.210 0.000 2.080 13 R HA -0.055 4.285 4.340 0.000 0.000 0.222 13 R C 2.081 178.441 176.300 0.100 0.000 1.107 13 R CA 1.428 57.634 56.100 0.177 0.000 0.980 13 R CB -0.152 30.225 30.300 0.127 0.000 0.879 13 R HN 0.213 nan 8.270 nan 0.000 0.439 14 R N 0.237 120.784 120.500 0.077 0.000 2.148 14 R HA 0.006 4.346 4.340 0.000 0.000 0.227 14 R C 1.327 177.660 176.300 0.055 0.000 1.103 14 R CA 1.513 57.649 56.100 0.061 0.000 0.983 14 R CB -0.442 29.892 30.300 0.057 0.000 0.874 14 R HN 0.312 nan 8.270 nan 0.000 0.451 15 E N 1.228 121.463 120.200 0.058 0.000 2.478 15 E HA 0.060 4.410 4.350 0.000 0.000 0.198 15 E C 0.334 176.958 176.600 0.041 0.000 1.046 15 E CA 0.400 56.827 56.400 0.045 0.000 0.870 15 E CB 0.112 29.838 29.700 0.044 0.000 0.818 15 E HN 0.459 nan 8.360 nan 0.000 0.527 16 A N 1.652 124.502 122.820 0.051 0.000 2.667 16 A HA -0.282 4.038 4.320 0.000 0.000 0.298 16 A C 0.970 178.570 177.584 0.027 0.000 1.483 16 A CA 1.263 53.325 52.037 0.043 0.000 0.738 16 A CB -1.784 17.236 19.000 0.033 0.000 1.067 16 A HN 0.445 nan 8.150 nan 0.000 0.451 17 R N -1.247 119.268 120.500 0.024 0.000 2.513 17 R HA 0.170 4.510 4.340 0.000 0.000 0.245 17 R C -0.148 176.128 176.300 -0.040 0.000 0.908 17 R CA 0.704 56.802 56.100 -0.004 0.000 1.023 17 R CB 0.631 30.930 30.300 -0.000 0.000 1.338 17 R HN 0.421 nan 8.270 nan 0.000 0.575 18 T N 1.232 115.754 114.554 -0.055 0.000 2.809 18 T HA 0.133 4.484 4.350 0.000 0.000 0.284 18 T C -1.301 173.300 174.700 -0.165 0.000 0.992 18 T CA -0.625 61.356 62.100 -0.199 0.000 0.957 18 T CB 2.227 70.817 68.868 -0.464 0.000 0.942 18 T HN -0.072 nan 8.240 nan 0.000 0.439 19 D N 2.250 122.565 120.400 -0.142 0.000 2.441 19 D HA 0.150 4.790 4.640 0.000 0.000 0.221 19 D C 0.259 176.516 176.300 -0.073 0.000 1.156 19 D CA -0.389 53.598 54.000 -0.021 0.000 0.896 19 D CB 0.398 41.202 40.800 0.006 0.000 1.028 19 D HN 0.505 nan 8.370 nan 0.000 0.509 20 Y N 2.015 122.324 120.300 0.016 0.000 2.242 20 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 20 Y C 2.417 178.271 175.900 -0.077 0.000 1.137 20 Y CA 1.034 59.106 58.100 -0.046 0.000 1.181 20 Y CB -0.022 38.381 38.460 -0.096 0.000 0.989 20 Y HN 0.610 nan 8.280 nan 0.000 0.527 21 H N -0.409 118.744 119.070 0.139 0.000 2.353 21 H HA -0.198 4.359 4.556 0.000 0.000 0.300 21 H C 2.129 177.483 175.328 0.044 0.000 1.090 21 H CA 1.864 57.960 56.048 0.079 0.000 1.327 21 H CB -0.119 29.678 29.762 0.058 0.000 1.383 21 H HN 0.460 nan 8.280 nan 0.000 0.508 22 Q N 1.004 120.884 119.800 0.134 0.000 2.123 22 Q HA -0.135 4.206 4.340 0.000 0.000 0.199 22 Q C 2.476 178.490 176.000 0.023 0.000 0.966 22 Q CA 0.943 56.784 55.803 0.065 0.000 0.845 22 Q CB 0.185 28.945 28.738 0.037 0.000 0.907 22 Q HN 0.249 nan 8.270 nan 0.000 0.439 23 R N 0.137 120.628 120.500 -0.015 0.000 2.094 23 R HA -0.208 4.132 4.340 0.000 0.000 0.239 23 R C 2.329 178.623 176.300 -0.009 0.000 1.137 23 R CA 1.699 57.769 56.100 -0.049 0.000 0.943 23 R CB -0.582 29.634 30.300 -0.140 0.000 0.850 23 R HN 0.360 nan 8.270 nan 0.000 0.433 24 L N 1.118 122.349 121.223 0.013 0.000 2.079 24 L HA -0.151 4.189 4.340 0.000 0.000 0.210 24 L C 2.172 179.055 176.870 0.020 0.000 1.081 24 L CA 1.858 56.709 54.840 0.019 0.000 0.752 24 L CB -0.476 41.590 42.059 0.011 0.000 0.896 24 L HN 0.145 nan 8.230 nan 0.000 0.433 25 R N -1.415 119.103 120.500 0.030 0.000 2.096 25 R HA -0.111 4.229 4.340 0.000 0.000 0.235 25 R C 2.065 178.376 176.300 0.019 0.000 1.127 25 R CA 1.177 57.295 56.100 0.030 0.000 0.968 25 R CB -0.298 30.027 30.300 0.041 0.000 0.861 25 R HN 0.275 nan 8.270 nan 0.000 0.440 26 L N 0.484 121.715 121.223 0.013 0.000 2.005 26 L HA -0.134 4.206 4.340 0.000 0.000 0.207 26 L C 2.146 179.019 176.870 0.005 0.000 1.072 26 L CA 1.679 56.523 54.840 0.007 0.000 0.744 26 L CB -1.162 40.896 42.059 -0.001 0.000 0.895 26 L HN 0.247 nan 8.230 nan 0.000 0.433 27 L N -0.538 120.687 121.223 0.003 0.000 2.129 27 L HA -0.264 4.076 4.340 0.000 0.000 0.212 27 L C 2.316 179.190 176.870 0.006 0.000 1.087 27 L CA 1.135 55.977 54.840 0.003 0.000 0.757 27 L CB -0.635 41.427 42.059 0.005 0.000 0.896 27 L HN 0.309 nan 8.230 nan 0.000 0.434 28 K N 0.033 120.438 120.400 0.008 0.000 2.520 28 K HA -0.125 4.195 4.320 0.000 0.000 0.197 28 K C 2.209 178.813 176.600 0.006 0.000 1.043 28 K CA 1.337 57.629 56.287 0.008 0.000 0.944 28 K CB -0.070 32.437 32.500 0.012 0.000 0.770 28 K HN 0.467 nan 8.250 nan 0.000 0.480 29 S N -0.998 114.706 115.700 0.006 0.000 2.406 29 S HA 0.031 4.501 4.470 0.000 0.000 0.224 29 S C 1.669 176.270 174.600 0.003 0.000 1.030 29 S CA 0.673 58.876 58.200 0.004 0.000 0.958 29 S CB 0.086 63.289 63.200 0.005 0.000 0.811 29 S HN 0.396 nan 8.310 nan 0.000 0.489 30 G N 1.013 109.815 108.800 0.002 0.000 2.175 30 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 30 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 30 G C -0.033 174.867 174.900 0.000 0.000 0.982 30 G CA 0.294 45.395 45.100 0.001 0.000 0.641 30 G HN 0.618 nan 8.290 nan 0.000 0.527 31 K N 0.663 121.064 120.400 0.000 0.000 2.106 31 K HA 0.560 4.881 4.320 0.000 0.000 0.246 31 K C -2.504 174.094 176.600 -0.002 0.000 0.987 31 K CA -2.003 54.283 56.287 -0.001 0.000 0.904 31 K CB 1.150 33.651 32.500 0.001 0.000 1.071 31 K HN -0.015 nan 8.250 nan 0.000 0.453 32 P HA 0.132 nan 4.420 nan 0.000 0.272 32 P C -0.987 176.309 177.300 -0.007 0.000 1.223 32 P CA -0.211 62.885 63.100 -0.007 0.000 0.784 32 P CB 0.604 32.298 31.700 -0.009 0.000 0.923 33 R N 1.413 121.908 120.500 -0.010 0.000 2.346 33 R HA 0.410 4.751 4.340 0.000 0.000 0.311 33 R C -0.514 175.778 176.300 -0.013 0.000 0.983 33 R CA -0.990 55.104 56.100 -0.010 0.000 0.880 33 R CB 0.719 31.011 30.300 -0.013 0.000 1.100 33 R HN 0.354 nan 8.270 nan 0.000 0.453 34 L N 4.677 125.893 121.223 -0.011 0.000 2.358 34 L HA 0.191 4.531 4.340 0.000 0.000 0.274 34 L C -0.786 176.074 176.870 -0.017 0.000 1.136 34 L CA -0.207 54.623 54.840 -0.017 0.000 0.970 34 L CB 0.901 42.951 42.059 -0.016 0.000 1.314 34 L HN 0.321 nan 8.230 nan 0.000 0.427 35 V N 5.412 125.312 119.914 -0.023 0.000 2.390 35 V HA 0.345 4.465 4.120 0.000 0.000 0.260 35 V C 0.985 177.059 176.094 -0.034 0.000 1.043 35 V CA 0.163 62.446 62.300 -0.028 0.000 1.047 35 V CB -0.135 31.670 31.823 -0.030 0.000 1.066 35 V HN 0.872 nan 8.190 nan 0.000 0.481 36 A N 6.477 129.277 122.820 -0.033 0.000 2.260 36 A HA 0.852 5.172 4.320 0.000 0.000 0.308 36 A C -0.006 177.547 177.584 -0.052 0.000 1.254 36 A CA -0.555 51.456 52.037 -0.043 0.000 0.874 36 A CB 0.591 19.571 19.000 -0.033 0.000 1.153 36 A HN 0.762 nan 8.150 nan 0.000 0.527 37 R N 0.732 121.196 120.500 -0.060 0.000 2.808 37 R HA 0.673 5.013 4.340 0.000 0.000 0.272 37 R C -1.162 175.100 176.300 -0.065 0.000 0.995 37 R CA -0.530 55.535 56.100 -0.057 0.000 0.917 37 R CB 2.192 32.465 30.300 -0.045 0.000 1.217 37 R HN 0.812 nan 8.270 nan 0.000 0.471 38 K N -0.666 119.704 120.400 -0.049 0.000 2.527 38 K HA 0.704 5.024 4.320 0.000 0.000 0.260 38 K C -1.044 175.546 176.600 -0.017 0.000 0.937 38 K CA -0.920 55.343 56.287 -0.041 0.000 0.826 38 K CB 2.334 34.808 32.500 -0.043 0.000 1.359 38 K HN 0.395 nan 8.250 nan 0.000 0.434 39 S N 0.104 115.806 115.700 0.003 0.000 2.751 39 S HA 0.305 4.775 4.470 0.000 0.000 0.310 39 S C 0.249 174.851 174.600 0.004 0.000 1.128 39 S CA -0.722 57.490 58.200 0.021 0.000 0.931 39 S CB 1.057 64.298 63.200 0.070 0.000 1.177 39 S HN 0.684 nan 8.310 nan 0.000 0.530 40 N N 1.277 119.977 118.700 0.000 0.000 2.104 40 N HA -0.029 4.712 4.740 0.000 0.000 0.190 40 N C 1.164 176.643 175.510 -0.051 0.000 1.024 40 N CA 1.494 54.534 53.050 -0.017 0.000 0.853 40 N CB -0.229 38.252 38.487 -0.010 0.000 1.008 40 N HN 0.537 nan 8.380 nan 0.000 0.424 41 K N -1.196 119.144 120.400 -0.100 0.000 2.308 41 K HA 0.108 4.428 4.320 0.000 0.000 0.197 41 K C 0.234 176.581 176.600 -0.420 0.000 1.049 41 K CA 0.403 56.528 56.287 -0.269 0.000 0.991 41 K CB 0.418 32.694 32.500 -0.373 0.000 0.836 41 K HN 0.243 nan 8.250 nan 0.000 0.500 42 H N -0.789 118.298 119.070 0.029 0.000 2.824 42 H HA 0.494 5.050 4.556 0.000 0.000 0.345 42 H C -0.823 174.445 175.328 -0.101 0.000 1.252 42 H CA -0.802 55.241 56.048 -0.009 0.000 1.246 42 H CB 1.849 31.657 29.762 0.077 0.000 1.908 42 H HN -0.306 nan 8.280 nan 0.000 0.601 43 V N 0.770 120.655 119.914 -0.049 0.000 2.971 43 V HA 0.459 4.579 4.120 0.000 0.000 0.309 43 V C -0.479 175.417 176.094 -0.330 0.000 1.130 43 V CA -0.890 61.326 62.300 -0.139 0.000 0.964 43 V CB 3.040 34.818 31.823 -0.075 0.000 1.029 43 V HN 0.752 nan 8.190 nan 0.000 0.427 44 R N 2.731 123.080 120.500 -0.253 0.000 2.548 44 R HA 0.847 5.187 4.340 0.000 0.000 0.280 44 R C -1.395 174.830 176.300 -0.125 0.000 1.061 44 R CA -0.287 55.663 56.100 -0.250 0.000 0.915 44 R CB 1.997 32.142 30.300 -0.259 0.000 1.210 44 R HN 0.966 nan 8.270 nan 0.000 0.442 45 A N 3.817 126.577 122.820 -0.100 0.000 2.331 45 A HA 0.565 4.885 4.320 0.000 0.000 0.320 45 A C -1.114 176.439 177.584 -0.052 0.000 1.138 45 A CA -0.669 51.325 52.037 -0.072 0.000 0.790 45 A CB 1.673 20.625 19.000 -0.081 0.000 1.206 45 A HN 0.782 nan 8.150 nan 0.000 0.470 46 Q N 1.260 121.035 119.800 -0.040 0.000 2.397 46 Q HA 0.502 4.843 4.340 0.000 0.000 0.275 46 Q C -1.438 174.545 176.000 -0.028 0.000 1.090 46 Q CA -0.809 54.977 55.803 -0.029 0.000 0.809 46 Q CB 2.583 31.308 28.738 -0.021 0.000 1.362 46 Q HN 0.550 nan 8.270 nan 0.000 0.431 47 L N 2.958 124.167 121.223 -0.025 0.000 2.297 47 L HA 0.437 4.777 4.340 0.000 0.000 0.277 47 L C -0.804 176.056 176.870 -0.017 0.000 1.040 47 L CA -0.392 54.434 54.840 -0.022 0.000 0.867 47 L CB 1.079 43.123 42.059 -0.024 0.000 1.244 47 L HN 0.453 nan 8.230 nan 0.000 0.433 48 V N 2.544 122.449 119.914 -0.017 0.000 2.481 48 V HA 0.503 4.623 4.120 0.000 0.000 0.286 48 V C 0.520 176.607 176.094 -0.012 0.000 1.042 48 V CA -0.338 61.953 62.300 -0.014 0.000 0.928 48 V CB 1.957 33.770 31.823 -0.017 0.000 0.986 48 V HN 0.709 nan 8.190 nan 0.000 0.462 49 T N 3.897 118.445 114.554 -0.009 0.000 2.908 49 T HA 0.601 4.951 4.350 0.000 0.000 0.290 49 T C -0.754 173.943 174.700 -0.005 0.000 1.034 49 T CA -0.462 61.634 62.100 -0.007 0.000 1.010 49 T CB 1.362 70.227 68.868 -0.006 0.000 1.068 49 T HN 0.404 nan 8.240 nan 0.000 0.481 50 L N 2.857 124.078 121.223 -0.003 0.000 2.397 50 L HA 0.662 5.002 4.340 0.000 0.000 0.271 50 L C 0.615 177.485 176.870 0.001 0.000 1.148 50 L CA 0.707 55.547 54.840 -0.000 0.000 0.825 50 L CB 0.622 42.682 42.059 0.002 0.000 1.117 50 L HN 0.789 nan 8.230 nan 0.000 0.456 51 G N 3.359 112.161 108.800 0.003 0.000 2.642 51 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 51 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 51 G C -2.285 172.619 174.900 0.006 0.000 1.341 51 G CA -0.761 44.342 45.100 0.004 0.000 0.916 51 G HN 0.488 nan 8.290 nan 0.000 0.474 52 P HA -0.038 nan 4.420 nan 0.000 0.218 52 P C 0.930 178.235 177.300 0.007 0.000 1.148 52 P CA 0.977 64.080 63.100 0.005 0.000 0.822 52 P CB 0.373 32.075 31.700 0.004 0.000 0.784 53 N N -1.440 117.264 118.700 0.007 0.000 2.177 53 N HA 0.282 5.022 4.740 0.000 0.000 0.218 53 N C 0.678 176.195 175.510 0.011 0.000 1.182 53 N CA 0.568 53.623 53.050 0.009 0.000 0.882 53 N CB 1.596 40.087 38.487 0.007 0.000 1.052 53 N HN 0.128 nan 8.380 nan 0.000 0.519 54 G N 0.103 108.910 108.800 0.011 0.000 2.361 54 G HA2 -0.054 3.906 3.960 0.000 0.000 0.305 54 G HA3 -0.054 3.906 3.960 0.000 0.000 0.305 54 G C -1.796 173.108 174.900 0.007 0.000 1.367 54 G CA -0.852 44.256 45.100 0.013 0.000 0.951 54 G HN -0.104 nan 8.290 nan 0.000 0.615 55 D N -0.008 120.394 120.400 0.004 0.000 2.362 55 D HA 0.382 5.022 4.640 0.000 0.000 0.238 55 D C -0.467 175.832 176.300 -0.001 0.000 1.212 55 D CA 0.539 54.538 54.000 -0.001 0.000 0.902 55 D CB 0.917 41.712 40.800 -0.008 0.000 1.180 55 D HN 0.297 nan 8.370 nan 0.000 0.445 56 D N 0.025 120.423 120.400 -0.003 0.000 2.542 56 D HA 0.159 4.799 4.640 0.000 0.000 0.252 56 D C -0.880 175.417 176.300 -0.006 0.000 1.222 56 D CA -0.371 53.627 54.000 -0.003 0.000 0.895 56 D CB 1.245 42.044 40.800 -0.002 0.000 1.207 56 D HN 0.022 nan 8.370 nan 0.000 0.558 57 T N 3.623 118.173 114.554 -0.005 0.000 2.737 57 T HA 0.125 4.475 4.350 0.000 0.000 0.296 57 T C 1.513 176.209 174.700 -0.007 0.000 0.922 57 T CA -0.311 61.784 62.100 -0.007 0.000 1.079 57 T CB 0.962 69.826 68.868 -0.006 0.000 0.892 57 T HN 0.174 nan 8.240 nan 0.000 0.514 58 L N 2.762 123.980 121.223 -0.009 0.000 2.529 58 L HA 0.516 4.856 4.340 0.000 0.000 0.223 58 L C 1.110 177.974 176.870 -0.010 0.000 1.113 58 L CA 0.516 55.351 54.840 -0.008 0.000 0.861 58 L CB -0.559 41.494 42.059 -0.009 0.000 1.012 58 L HN 0.833 nan 8.230 nan 0.000 0.461 59 A N -1.945 120.867 122.820 -0.012 0.000 2.544 59 A HA 0.763 5.083 4.320 0.000 0.000 0.291 59 A C -0.922 176.651 177.584 -0.018 0.000 1.055 59 A CA 0.109 52.137 52.037 -0.015 0.000 0.651 59 A CB 0.776 19.764 19.000 -0.020 0.000 1.296 59 A HN 0.053 nan 8.150 nan 0.000 0.431 60 S N -1.255 114.433 115.700 -0.020 0.000 2.686 60 S HA 0.869 5.339 4.470 0.000 0.000 0.273 60 S C -0.724 173.863 174.600 -0.023 0.000 1.060 60 S CA 0.041 58.228 58.200 -0.022 0.000 0.845 60 S CB 0.401 63.596 63.200 -0.009 0.000 1.086 60 S HN 2.670 nan 8.310 nan 0.000 0.461 61 A N 0.999 123.801 122.820 -0.030 0.000 2.556 61 A HA 0.896 5.216 4.320 0.000 0.000 0.294 61 A C -1.362 176.224 177.584 0.003 0.000 1.091 61 A CA -0.519 51.500 52.037 -0.030 0.000 0.704 61 A CB 1.579 20.526 19.000 -0.088 0.000 1.300 61 A HN 1.149 nan 8.150 nan 0.000 0.406 62 H N 0.536 119.556 119.070 -0.083 0.000 2.851 62 H HA 0.410 4.966 4.556 0.000 0.000 0.372 62 H C 1.163 176.435 175.328 -0.094 0.000 1.158 62 H CA 0.236 56.231 56.048 -0.089 0.000 1.159 62 H CB 2.528 32.225 29.762 -0.107 0.000 1.757 62 H HN 0.779 nan 8.280 nan 0.000 0.546 63 S N 2.264 117.944 115.700 -0.033 0.000 2.400 63 S HA -0.234 4.236 4.470 0.000 0.000 0.232 63 S C 2.051 176.773 174.600 0.204 0.000 1.025 63 S CA 1.626 59.874 58.200 0.081 0.000 0.993 63 S CB -0.457 62.832 63.200 0.148 0.000 0.808 63 S HN 0.648 nan 8.310 nan 0.000 0.478 64 S N 3.741 119.622 115.700 0.303 0.000 2.351 64 S HA -0.226 4.244 4.470 0.000 0.000 0.220 64 S C 1.478 176.117 174.600 0.064 0.000 1.035 64 S CA 1.340 59.561 58.200 0.034 0.000 1.031 64 S CB -1.302 61.673 63.200 -0.376 0.000 0.928 64 S HN 0.808 nan 8.310 nan 0.000 0.433 65 D N 1.116 121.544 120.400 0.047 0.000 2.355 65 D HA 0.027 4.667 4.640 0.000 0.000 0.253 65 D C 1.388 177.768 176.300 0.134 0.000 1.187 65 D CA 0.019 54.071 54.000 0.088 0.000 0.900 65 D CB -0.014 40.834 40.800 0.080 0.000 0.915 65 D HN 0.354 nan 8.370 nan 0.000 0.516 66 L N 1.223 122.499 121.223 0.088 0.000 2.168 66 L HA 0.145 4.485 4.340 0.000 0.000 0.203 66 L C 2.493 179.483 176.870 0.200 0.000 1.078 66 L CA 1.192 56.034 54.840 0.004 0.000 0.780 66 L CB -0.750 41.177 42.059 -0.220 0.000 0.939 66 L HN 0.082 nan 8.230 nan 0.000 0.451 67 A N -0.792 122.186 122.820 0.263 0.000 1.986 67 A HA -0.307 4.013 4.320 0.000 0.000 0.220 67 A C 2.197 179.931 177.584 0.249 0.000 1.171 67 A CA 1.859 54.078 52.037 0.302 0.000 0.640 67 A CB -0.803 18.331 19.000 0.222 0.000 0.811 67 A HN 0.583 nan 8.150 nan 0.000 0.451 68 E N -2.036 118.304 120.200 0.232 0.000 2.448 68 E HA -0.213 4.137 4.350 0.000 0.000 0.203 68 E C 0.213 176.803 176.600 -0.017 0.000 1.046 68 E CA 1.079 57.549 56.400 0.116 0.000 0.871 68 E CB -0.115 29.664 29.700 0.132 0.000 0.790 68 E HN 0.832 nan 8.360 nan 0.000 0.545 69 Y N -1.679 118.666 120.300 0.075 0.000 2.588 69 Y HA 0.345 4.895 4.550 0.000 0.000 0.247 69 Y C 0.672 176.648 175.900 0.127 0.000 1.157 69 Y CA 0.119 58.264 58.100 0.074 0.000 1.215 69 Y CB 1.770 40.252 38.460 0.035 0.000 1.245 69 Y HN 0.018 nan 8.280 nan 0.000 0.534 70 G N -0.047 108.935 108.800 0.303 0.000 2.798 70 G HA2 -0.183 3.777 3.960 0.000 0.000 0.167 70 G HA3 -0.183 3.777 3.960 0.000 0.000 0.167 70 G C -0.889 174.283 174.900 0.454 0.000 1.082 70 G CA -0.713 44.585 45.100 0.331 0.000 0.905 70 G HN 0.246 nan 8.290 nan 0.000 0.514 71 W N 1.286 122.651 121.300 0.109 0.000 2.647 71 W HA 0.588 5.248 4.660 0.000 0.000 0.328 71 W C 0.090 176.632 176.519 0.038 0.000 1.018 71 W CA -0.688 56.651 57.345 -0.010 0.000 1.245 71 W CB 1.785 31.204 29.460 -0.068 0.000 1.356 71 W HN 0.333 nan 8.180 nan 0.000 0.443 72 E N 3.489 123.565 120.200 -0.207 0.000 2.526 72 E HA 0.237 4.587 4.350 0.000 0.000 0.208 72 E C 0.539 176.667 176.600 -0.787 0.000 0.997 72 E CA 0.148 56.423 56.400 -0.208 0.000 0.961 72 E CB 0.662 30.462 29.700 0.167 0.000 1.030 72 E HN 0.347 nan 8.360 nan 0.000 0.483 73 A N 1.757 123.628 122.820 -1.581 0.000 2.259 73 A HA 0.476 4.796 4.320 0.000 0.000 0.278 73 A C -2.264 174.833 177.584 -0.812 0.000 1.107 73 A CA -1.127 49.836 52.037 -1.789 0.000 0.828 73 A CB -0.122 17.688 19.000 -1.983 0.000 1.111 73 A HN 0.056 nan 8.150 nan 0.000 0.498 74 P HA 0.182 nan 4.420 nan 0.000 0.274 74 P C 0.402 177.726 177.300 0.039 0.000 1.264 74 P CA 0.590 63.521 63.100 -0.282 0.000 0.795 74 P CB 0.339 31.849 31.700 -0.316 0.000 1.064 75 T N -5.008 109.574 114.554 0.047 0.000 3.337 75 T HA 0.380 4.730 4.350 0.000 0.000 0.299 75 T C 0.869 175.606 174.700 0.062 0.000 0.998 75 T CA -0.142 62.049 62.100 0.152 0.000 0.948 75 T CB -0.587 68.439 68.868 0.264 0.000 1.170 75 T HN 0.441 nan 8.240 nan 0.000 0.508 76 G N 1.748 110.563 108.800 0.025 0.000 3.863 76 G HA2 0.380 4.341 3.960 0.000 0.000 0.290 76 G HA3 0.380 4.341 3.960 0.000 0.000 0.290 76 G C -0.117 174.818 174.900 0.057 0.000 1.018 76 G CA -0.744 44.364 45.100 0.012 0.000 0.824 76 G HN 0.602 nan 8.290 nan 0.000 0.507 77 N N -1.103 117.658 118.700 0.102 0.000 2.741 77 N HA 0.469 5.210 4.740 0.000 0.000 0.310 77 N C 1.373 176.960 175.510 0.128 0.000 1.295 77 N CA -1.011 52.120 53.050 0.136 0.000 0.893 77 N CB 0.714 39.308 38.487 0.178 0.000 1.247 77 N HN -0.278 nan 8.380 nan 0.000 0.596 78 M N -0.752 118.938 119.600 0.149 0.000 2.059 78 M HA -0.011 4.469 4.480 0.000 0.000 0.259 78 M C -0.855 175.492 176.300 0.078 0.000 1.072 78 M CA 1.731 57.087 55.300 0.093 0.000 1.117 78 M CB -2.324 30.312 32.600 0.060 0.000 1.320 78 M HN 0.437 nan 8.290 nan 0.000 0.408 79 P HA -0.142 nan 4.420 nan 0.000 0.217 79 P C 1.895 179.290 177.300 0.158 0.000 1.151 79 P CA 1.686 64.823 63.100 0.062 0.000 0.849 79 P CB -0.097 31.744 31.700 0.235 0.000 0.787 80 S N -0.894 114.896 115.700 0.151 0.000 2.354 80 S HA -0.224 4.246 4.470 0.000 0.000 0.219 80 S C 2.011 176.610 174.600 -0.002 0.000 1.035 80 S CA 1.717 59.933 58.200 0.027 0.000 1.037 80 S CB -1.252 62.021 63.200 0.120 0.000 0.956 80 S HN 0.084 nan 8.310 nan 0.000 0.428 81 A N 0.547 123.396 122.820 0.048 0.000 1.869 81 A HA -0.188 4.132 4.320 0.000 0.000 0.218 81 A C 2.063 179.686 177.584 0.065 0.000 1.203 81 A CA 2.241 54.298 52.037 0.035 0.000 0.638 81 A CB -1.611 17.417 19.000 0.046 0.000 0.831 81 A HN 0.824 nan 8.150 nan 0.000 0.450 82 Y N 0.420 120.737 120.300 0.029 0.000 2.030 82 Y HA -0.250 4.300 4.550 0.000 0.000 0.274 82 Y C 2.120 178.051 175.900 0.051 0.000 1.153 82 Y CA 2.219 60.373 58.100 0.090 0.000 1.115 82 Y CB -0.476 38.103 38.460 0.199 0.000 0.969 82 Y HN 0.229 nan 8.280 nan 0.000 0.488 83 L N -0.428 120.999 121.223 0.341 0.000 2.089 83 L HA -0.323 4.017 4.340 0.000 0.000 0.213 83 L C 2.338 179.108 176.870 -0.166 0.000 1.079 83 L CA 1.982 56.850 54.840 0.047 0.000 0.758 83 L CB -1.021 40.934 42.059 -0.174 0.000 0.891 83 L HN 0.347 nan 8.230 nan 0.000 0.433 84 T N -0.528 113.930 114.554 -0.159 0.000 2.737 84 T HA -0.116 4.235 4.350 0.000 0.000 0.265 84 T C 1.886 176.484 174.700 -0.171 0.000 1.038 84 T CA 1.270 63.267 62.100 -0.171 0.000 1.144 84 T CB -0.641 68.144 68.868 -0.139 0.000 0.866 84 T HN 0.568 nan 8.240 nan 0.000 0.434 85 G N 1.911 110.605 108.800 -0.176 0.000 2.491 85 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 85 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 85 G C 1.536 176.298 174.900 -0.230 0.000 1.180 85 G CA 1.124 46.108 45.100 -0.193 0.000 0.774 85 G HN 0.421 nan 8.290 nan 0.000 0.562 86 L N 0.210 121.242 121.223 -0.319 0.000 2.012 86 L HA -0.008 4.332 4.340 0.000 0.000 0.210 86 L C 2.554 179.306 176.870 -0.197 0.000 1.073 86 L CA 1.872 56.547 54.840 -0.275 0.000 0.748 86 L CB -0.804 41.084 42.059 -0.286 0.000 0.891 86 L HN 0.204 nan 8.230 nan 0.000 0.431 87 L N 0.219 121.315 121.223 -0.212 0.000 1.989 87 L HA -0.164 4.177 4.340 0.000 0.000 0.211 87 L C 2.567 179.342 176.870 -0.158 0.000 1.071 87 L CA 2.371 57.078 54.840 -0.222 0.000 0.749 87 L CB -1.402 40.489 42.059 -0.280 0.000 0.890 87 L HN 0.337 nan 8.230 nan 0.000 0.431 88 A N -0.635 122.102 122.820 -0.139 0.000 1.908 88 A HA -0.127 4.193 4.320 0.000 0.000 0.218 88 A C 2.348 179.878 177.584 -0.091 0.000 1.181 88 A CA 1.845 53.822 52.037 -0.099 0.000 0.627 88 A CB -1.670 17.275 19.000 -0.092 0.000 0.818 88 A HN 0.579 nan 8.150 nan 0.000 0.445 89 G N 0.008 108.742 108.800 -0.110 0.000 2.480 89 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 89 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 89 G C 1.557 176.410 174.900 -0.079 0.000 1.200 89 G CA 1.136 46.178 45.100 -0.097 0.000 0.782 89 G HN 0.449 nan 8.290 nan 0.000 0.554 90 L N -0.140 121.031 121.223 -0.087 0.000 2.021 90 L HA -0.191 4.149 4.340 0.000 0.000 0.215 90 L C 3.178 180.020 176.870 -0.047 0.000 1.074 90 L CA 1.669 56.470 54.840 -0.065 0.000 0.760 90 L CB -0.443 41.572 42.059 -0.074 0.000 0.889 90 L HN 0.176 nan 8.230 nan 0.000 0.433 91 R N -0.254 120.216 120.500 -0.050 0.000 2.120 91 R HA -0.135 4.205 4.340 0.000 0.000 0.234 91 R C 2.456 178.740 176.300 -0.027 0.000 1.123 91 R CA 1.188 57.270 56.100 -0.031 0.000 0.975 91 R CB -0.507 29.775 30.300 -0.030 0.000 0.866 91 R HN 0.403 nan 8.270 nan 0.000 0.446 92 A N 1.110 123.908 122.820 -0.036 0.000 1.908 92 A HA -0.206 4.114 4.320 0.000 0.000 0.218 92 A C 2.042 179.612 177.584 -0.025 0.000 1.181 92 A CA 1.189 53.208 52.037 -0.030 0.000 0.627 92 A CB -0.318 18.659 19.000 -0.037 0.000 0.818 92 A HN 0.228 nan 8.150 nan 0.000 0.445 93 Q N -0.553 119.231 119.800 -0.027 0.000 2.096 93 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 93 Q C 1.968 177.959 176.000 -0.015 0.000 0.982 93 Q CA 1.388 57.178 55.803 -0.021 0.000 0.850 93 Q CB -0.389 28.335 28.738 -0.023 0.000 0.901 93 Q HN 0.629 nan 8.270 nan 0.000 0.422 94 E N 0.764 120.956 120.200 -0.013 0.000 2.049 94 E HA -0.159 4.192 4.350 0.000 0.000 0.198 94 E C 1.688 178.285 176.600 -0.006 0.000 1.007 94 E CA 1.400 57.796 56.400 -0.007 0.000 0.809 94 E CB -0.261 29.436 29.700 -0.004 0.000 0.749 94 E HN 0.335 nan 8.360 nan 0.000 0.450 95 A N -0.598 122.217 122.820 -0.008 0.000 2.239 95 A HA 0.190 4.510 4.320 0.000 0.000 0.209 95 A C 1.639 179.219 177.584 -0.007 0.000 1.171 95 A CA 1.391 53.424 52.037 -0.007 0.000 0.768 95 A CB -0.396 18.600 19.000 -0.008 0.000 0.790 95 A HN 0.347 nan 8.150 nan 0.000 0.478 96 G N -1.994 106.800 108.800 -0.008 0.000 2.175 96 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 96 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 96 G C 0.260 175.154 174.900 -0.010 0.000 0.982 96 G CA 0.060 45.155 45.100 -0.008 0.000 0.641 96 G HN 0.776 nan 8.290 nan 0.000 0.527 97 V N 0.908 120.815 119.914 -0.012 0.000 2.655 97 V HA 0.311 4.431 4.120 0.000 0.000 0.300 97 V C 1.249 177.334 176.094 -0.015 0.000 1.044 97 V CA 1.260 63.552 62.300 -0.013 0.000 1.095 97 V CB 1.383 33.196 31.823 -0.017 0.000 0.952 97 V HN 0.488 nan 8.190 nan 0.000 0.485 98 E N 2.228 122.420 120.200 -0.013 0.000 2.441 98 E HA 0.144 4.495 4.350 0.000 0.000 0.212 98 E C 0.196 176.788 176.600 -0.013 0.000 0.840 98 E CA 0.043 56.435 56.400 -0.013 0.000 1.143 98 E CB 1.010 30.704 29.700 -0.010 0.000 1.153 98 E HN 0.924 nan 8.360 nan 0.000 0.539 99 E N 0.540 120.733 120.200 -0.010 0.000 2.393 99 E HA 0.780 5.130 4.350 0.000 0.000 0.273 99 E C -1.152 175.443 176.600 -0.007 0.000 0.918 99 E CA -1.120 55.276 56.400 -0.007 0.000 0.773 99 E CB 2.630 32.328 29.700 -0.002 0.000 1.275 99 E HN 0.002 nan 8.360 nan 0.000 0.451 100 A N 1.020 123.837 122.820 -0.004 0.000 2.609 100 A HA 0.620 4.940 4.320 0.000 0.000 0.291 100 A C -1.520 176.068 177.584 0.007 0.000 1.096 100 A CA -0.707 51.328 52.037 -0.003 0.000 0.684 100 A CB 1.925 20.919 19.000 -0.011 0.000 1.282 100 A HN 0.326 nan 8.150 nan 0.000 0.412 101 V N 1.102 121.021 119.914 0.008 0.000 2.540 101 V HA 0.438 4.558 4.120 0.000 0.000 0.302 101 V C -0.542 175.564 176.094 0.020 0.000 1.035 101 V CA -0.548 61.761 62.300 0.016 0.000 0.873 101 V CB 1.506 33.337 31.823 0.013 0.000 0.992 101 V HN 0.861 nan 8.190 nan 0.000 0.428 102 L N 4.715 125.960 121.223 0.038 0.000 2.418 102 L HA 0.388 4.728 4.340 0.000 0.000 0.274 102 L C -0.095 176.801 176.870 0.043 0.000 1.135 102 L CA 0.683 55.554 54.840 0.051 0.000 0.870 102 L CB 0.456 42.574 42.059 0.098 0.000 1.154 102 L HN 0.721 nan 8.230 nan 0.000 0.462 103 D N 5.602 126.015 120.400 0.021 0.000 2.453 103 D HA 0.165 4.805 4.640 0.000 0.000 0.238 103 D C 0.493 176.791 176.300 -0.003 0.000 1.088 103 D CA -0.377 53.626 54.000 0.005 0.000 0.854 103 D CB 0.919 41.711 40.800 -0.013 0.000 1.076 103 D HN 0.651 nan 8.370 nan 0.000 0.533 104 I N 1.302 121.871 120.570 -0.002 0.000 3.891 104 I HA 0.403 4.574 4.170 0.000 0.000 0.331 104 I C 1.116 177.208 176.117 -0.042 0.000 1.406 104 I CA -0.336 60.946 61.300 -0.030 0.000 1.139 104 I CB -0.007 37.963 38.000 -0.051 0.000 1.056 104 I HN 0.433 nan 8.210 nan 0.000 0.399 105 G N 3.025 111.803 108.800 -0.037 0.000 2.672 105 G HA2 -0.341 3.619 3.960 0.000 0.000 0.324 105 G HA3 -0.341 3.619 3.960 0.000 0.000 0.324 105 G C 0.428 175.305 174.900 -0.038 0.000 1.286 105 G CA 0.757 45.830 45.100 -0.044 0.000 1.004 105 G HN 0.435 nan 8.290 nan 0.000 0.548 106 L N 1.471 122.671 121.223 -0.037 0.000 2.688 106 L HA 0.262 4.603 4.340 0.000 0.000 0.234 106 L C 0.746 177.593 176.870 -0.038 0.000 1.192 106 L CA -0.212 54.611 54.840 -0.029 0.000 0.984 106 L CB -0.690 41.356 42.059 -0.021 0.000 1.232 106 L HN 0.291 nan 8.230 nan 0.000 0.465 107 N N -0.818 117.849 118.700 -0.055 0.000 2.495 107 N HA 0.254 4.994 4.740 0.000 0.000 0.280 107 N C -0.292 175.165 175.510 -0.088 0.000 1.168 107 N CA -0.176 52.827 53.050 -0.078 0.000 0.978 107 N CB 1.148 39.571 38.487 -0.107 0.000 1.191 107 N HN -0.073 nan 8.380 nan 0.000 0.497 108 S N 1.156 116.794 115.700 -0.104 0.000 2.554 108 S HA 0.303 4.773 4.470 0.000 0.000 0.278 108 S C -2.193 172.308 174.600 -0.166 0.000 1.242 108 S CA -1.026 57.118 58.200 -0.093 0.000 1.051 108 S CB 1.202 64.365 63.200 -0.062 0.000 0.986 108 S HN 0.439 nan 8.310 nan 0.000 0.502 109 P HA 0.111 nan 4.420 nan 0.000 0.249 109 P C -0.508 176.831 177.300 0.066 0.000 1.686 109 P CA -0.122 62.963 63.100 -0.025 0.000 0.873 109 P CB -1.049 30.780 31.700 0.216 0.000 1.828 110 T N 2.396 116.890 114.554 -0.101 0.000 2.888 110 T HA 0.157 4.508 4.350 0.000 0.000 0.301 110 T C -2.272 172.529 174.700 0.168 0.000 1.001 110 T CA -1.016 61.094 62.100 0.018 0.000 1.147 110 T CB -0.198 68.642 68.868 -0.047 0.000 0.931 110 T HN 0.051 nan 8.240 nan 0.000 0.541 111 P HA 0.192 nan 4.420 nan 0.000 0.263 111 P C 1.002 178.421 177.300 0.198 0.000 1.195 111 P CA 0.815 64.074 63.100 0.265 0.000 0.762 111 P CB 0.249 32.026 31.700 0.129 0.000 0.799 112 G N 1.859 110.827 108.800 0.280 0.000 2.159 112 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 112 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 112 G C 0.546 175.505 174.900 0.099 0.000 0.977 112 G CA 0.120 45.314 45.100 0.157 0.000 0.652 112 G HN 0.540 nan 8.290 nan 0.000 0.531 113 S N -0.645 115.104 115.700 0.082 0.000 2.626 113 S HA 0.380 4.850 4.470 0.000 0.000 0.257 113 S C 1.576 176.155 174.600 -0.034 0.000 1.288 113 S CA 0.428 58.586 58.200 -0.071 0.000 0.980 113 S CB 0.957 64.003 63.200 -0.257 0.000 0.975 113 S HN 0.401 nan 8.310 nan 0.000 0.577 114 K N 0.545 120.903 120.400 -0.070 0.000 2.076 114 K HA -0.054 4.266 4.320 0.000 0.000 0.204 114 K C 2.075 178.659 176.600 -0.027 0.000 1.051 114 K CA 1.124 57.398 56.287 -0.022 0.000 0.949 114 K CB -0.525 31.960 32.500 -0.025 0.000 0.726 114 K HN 0.537 nan 8.250 nan 0.000 0.443 115 V N -1.046 118.792 119.914 -0.126 0.000 2.568 115 V HA -0.206 3.914 4.120 0.000 0.000 0.253 115 V C 1.770 177.886 176.094 0.038 0.000 1.072 115 V CA 1.506 63.741 62.300 -0.108 0.000 1.084 115 V CB -0.894 30.802 31.823 -0.211 0.000 0.676 115 V HN 0.192 nan 8.190 nan 0.000 0.469 116 F N 0.685 120.643 119.950 0.013 0.000 2.335 116 F HA 0.244 4.771 4.527 0.000 0.000 0.296 116 F C 2.742 178.569 175.800 0.045 0.000 1.091 116 F CA 0.550 58.566 58.000 0.027 0.000 1.399 116 F CB -0.226 38.795 39.000 0.034 0.000 1.067 116 F HN 0.276 nan 8.300 nan 0.000 0.520 117 A N 1.040 124.004 122.820 0.240 0.000 1.873 117 A HA -0.154 4.166 4.320 0.000 0.000 0.215 117 A C 2.065 179.733 177.584 0.139 0.000 1.186 117 A CA 1.305 53.480 52.037 0.230 0.000 0.616 117 A CB -1.016 18.100 19.000 0.194 0.000 0.823 117 A HN 0.358 nan 8.150 nan 0.000 0.442 118 I N -0.394 120.215 120.570 0.066 0.000 2.194 118 I HA -0.348 3.822 4.170 0.000 0.000 0.246 118 I C 2.829 178.918 176.117 -0.046 0.000 1.093 118 I CA 2.004 63.291 61.300 -0.022 0.000 1.355 118 I CB -0.414 37.571 38.000 -0.025 0.000 1.046 118 I HN 0.577 nan 8.210 nan 0.000 0.413 119 Q N 1.144 120.964 119.800 0.035 0.000 2.079 119 Q HA -0.275 4.065 4.340 0.000 0.000 0.200 119 Q C 2.168 178.139 176.000 -0.049 0.000 0.974 119 Q CA 1.863 57.676 55.803 0.017 0.000 0.840 119 Q CB -0.066 28.737 28.738 0.108 0.000 0.898 119 Q HN 0.524 nan 8.270 nan 0.000 0.430 120 E N -0.794 119.406 120.200 0.000 0.000 2.110 120 E HA -0.154 4.196 4.350 0.000 0.000 0.193 120 E C 1.814 178.323 176.600 -0.153 0.000 0.988 120 E CA 1.139 57.533 56.400 -0.011 0.000 0.804 120 E CB -0.301 29.516 29.700 0.195 0.000 0.745 120 E HN 0.518 nan 8.360 nan 0.000 0.458 121 G N 0.762 109.311 108.800 -0.418 0.000 2.421 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 121 G C 1.679 176.331 174.900 -0.414 0.000 1.171 121 G CA 0.886 45.456 45.100 -0.883 0.000 0.775 121 G HN 0.409 nan 8.290 nan 0.000 0.543 122 A N 0.527 123.189 122.820 -0.264 0.000 1.972 122 A HA 0.069 4.389 4.320 0.000 0.000 0.219 122 A C 2.380 179.877 177.584 -0.144 0.000 1.169 122 A CA 1.201 53.135 52.037 -0.171 0.000 0.635 122 A CB -0.297 18.632 19.000 -0.119 0.000 0.810 122 A HN 0.411 nan 8.150 nan 0.000 0.446 123 I N -0.509 119.967 120.570 -0.158 0.000 2.286 123 I HA -0.165 4.005 4.170 0.000 0.000 0.245 123 I C 1.620 177.659 176.117 -0.130 0.000 1.104 123 I CA 1.181 62.388 61.300 -0.155 0.000 1.397 123 I CB -0.454 37.398 38.000 -0.246 0.000 1.072 123 I HN 0.215 nan 8.210 nan 0.000 0.417 124 D N 1.376 121.701 120.400 -0.125 0.000 2.219 124 D HA -0.102 4.538 4.640 0.000 0.000 0.205 124 D C 2.177 178.437 176.300 -0.067 0.000 0.970 124 D CA 1.247 55.204 54.000 -0.072 0.000 0.851 124 D CB 0.029 40.834 40.800 0.007 0.000 0.943 124 D HN 0.304 nan 8.370 nan 0.000 0.488 125 A N -0.088 122.673 122.820 -0.098 0.000 2.178 125 A HA 0.192 4.512 4.320 0.000 0.000 0.218 125 A C 1.822 179.369 177.584 -0.062 0.000 1.157 125 A CA 1.677 53.664 52.037 -0.083 0.000 0.689 125 A CB -0.198 18.739 19.000 -0.106 0.000 0.787 125 A HN 0.317 nan 8.150 nan 0.000 0.465 126 G N -2.890 105.872 108.800 -0.063 0.000 2.175 126 G HA2 -0.095 3.865 3.960 0.000 0.000 0.182 126 G HA3 -0.095 3.865 3.960 0.000 0.000 0.182 126 G C -0.197 174.675 174.900 -0.046 0.000 1.003 126 G CA -0.015 45.056 45.100 -0.048 0.000 0.666 126 G HN 0.352 nan 8.290 nan 0.000 0.506 127 L N 2.243 123.432 121.223 -0.057 0.000 2.305 127 L HA 0.467 4.807 4.340 0.000 0.000 0.281 127 L C -0.171 176.675 176.870 -0.040 0.000 1.085 127 L CA -0.609 54.203 54.840 -0.046 0.000 0.813 127 L CB 1.024 43.052 42.059 -0.052 0.000 1.157 127 L HN 0.079 nan 8.230 nan 0.000 0.436 128 D N 6.018 126.406 120.400 -0.021 0.000 2.374 128 D HA 0.276 4.916 4.640 0.000 0.000 0.240 128 D C -0.273 176.032 176.300 0.010 0.000 1.229 128 D CA 0.427 54.425 54.000 -0.002 0.000 0.895 128 D CB 0.525 41.328 40.800 0.004 0.000 1.046 128 D HN 0.289 nan 8.370 nan 0.000 0.498 129 I N 3.446 124.030 120.570 0.024 0.000 2.447 129 I HA 0.206 4.376 4.170 0.000 0.000 0.287 129 I C -2.355 173.846 176.117 0.139 0.000 1.023 129 I CA -2.300 59.027 61.300 0.046 0.000 1.083 129 I CB 2.390 40.394 38.000 0.008 0.000 1.245 129 I HN -0.117 nan 8.210 nan 0.000 0.434 130 P HA 0.049 nan 4.420 nan 0.000 0.261 130 P C -0.966 176.395 177.300 0.101 0.000 1.203 130 P CA 0.592 63.735 63.100 0.072 0.000 0.767 130 P CB 0.140 31.851 31.700 0.019 0.000 0.785 131 H N 1.710 120.746 119.070 -0.055 0.000 3.038 131 H HA 0.569 5.125 4.556 0.000 0.000 0.289 131 H C -1.358 173.907 175.328 -0.105 0.000 1.510 131 H CA -0.886 55.108 56.048 -0.090 0.000 1.227 131 H CB 1.426 31.136 29.762 -0.087 0.000 1.880 131 H HN 0.204 nan 8.280 nan 0.000 0.594 132 N N 0.436 119.028 118.700 -0.181 0.000 2.572 132 N HA 0.065 4.805 4.740 0.000 0.000 0.287 132 N C -0.493 174.966 175.510 -0.085 0.000 1.136 132 N CA -0.246 52.678 53.050 -0.209 0.000 0.900 132 N CB 1.622 39.997 38.487 -0.187 0.000 1.484 132 N HN 0.516 nan 8.380 nan 0.000 0.526 133 D N 1.402 121.795 120.400 -0.012 0.000 2.116 133 D HA -0.212 4.428 4.640 0.000 0.000 0.193 133 D C 0.365 176.655 176.300 -0.017 0.000 0.998 133 D CA 1.723 55.741 54.000 0.031 0.000 0.836 133 D CB -0.004 40.817 40.800 0.036 0.000 0.951 133 D HN 0.778 nan 8.370 nan 0.000 0.449 134 D N -0.262 120.115 120.400 -0.039 0.000 2.396 134 D HA -0.010 4.630 4.640 0.000 0.000 0.255 134 D C 0.914 177.187 176.300 -0.046 0.000 1.224 134 D CA -0.006 53.976 54.000 -0.030 0.000 0.894 134 D CB 0.295 41.080 40.800 -0.025 0.000 0.939 134 D HN 0.048 nan 8.370 nan 0.000 0.506 135 V N -0.338 119.520 119.914 -0.094 0.000 3.398 135 V HA 0.235 4.355 4.120 0.000 0.000 0.298 135 V C -0.324 175.707 176.094 -0.105 0.000 1.496 135 V CA -0.256 61.956 62.300 -0.148 0.000 1.044 135 V CB 0.129 31.723 31.823 -0.381 0.000 0.880 135 V HN 0.233 nan 8.190 nan 0.000 0.443 136 L N 1.675 122.875 121.223 -0.039 0.000 2.307 136 L HA 0.760 5.100 4.340 0.000 0.000 0.282 136 L C 0.773 177.702 176.870 0.098 0.000 1.051 136 L CA -0.264 54.616 54.840 0.067 0.000 0.804 136 L CB 1.342 43.442 42.059 0.069 0.000 1.197 136 L HN 0.180 nan 8.230 nan 0.000 0.431 137 A N 2.308 125.202 122.820 0.123 0.000 2.492 137 A HA 0.080 4.400 4.320 0.000 0.000 0.236 137 A C 0.027 177.668 177.584 0.096 0.000 1.078 137 A CA -0.378 51.704 52.037 0.075 0.000 0.773 137 A CB -0.013 19.003 19.000 0.026 0.000 1.023 137 A HN 0.836 nan 8.150 nan 0.000 0.504 138 D N 0.768 121.209 120.400 0.069 0.000 2.389 138 D HA -0.109 4.532 4.640 0.000 0.000 0.247 138 D C 1.141 177.544 176.300 0.172 0.000 1.128 138 D CA -0.521 53.547 54.000 0.113 0.000 0.884 138 D CB 0.399 41.245 40.800 0.077 0.000 1.194 138 D HN 0.821 nan 8.370 nan 0.000 0.441 139 W N 1.842 123.125 121.300 -0.029 0.000 2.244 139 W HA -0.377 4.283 4.660 0.000 0.000 0.336 139 W C 1.634 178.100 176.519 -0.089 0.000 1.352 139 W CA 1.253 58.566 57.345 -0.053 0.000 1.343 139 W CB 0.081 29.530 29.460 -0.019 0.000 1.111 139 W HN 0.413 nan 8.180 nan 0.000 0.481 140 Q N -0.112 119.633 119.800 -0.092 0.000 2.135 140 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 140 Q C 2.101 177.962 176.000 -0.233 0.000 0.981 140 Q CA 1.904 57.568 55.803 -0.231 0.000 0.856 140 Q CB -0.903 27.794 28.738 -0.067 0.000 0.902 140 Q HN 0.501 nan 8.270 nan 0.000 0.425 141 R N 0.022 120.442 120.500 -0.133 0.000 2.096 141 R HA -0.102 4.238 4.340 0.000 0.000 0.235 141 R C 2.017 178.197 176.300 -0.200 0.000 1.127 141 R CA 1.652 57.684 56.100 -0.113 0.000 0.968 141 R CB -0.008 30.180 30.300 -0.187 0.000 0.861 141 R HN 0.212 nan 8.270 nan 0.000 0.440 142 T N 0.509 114.864 114.554 -0.331 0.000 2.708 142 T HA -0.127 4.223 4.350 0.000 0.000 0.266 142 T C 1.744 175.850 174.700 -0.990 0.000 1.037 142 T CA 1.514 63.310 62.100 -0.508 0.000 1.146 142 T CB -0.188 68.380 68.868 -0.501 0.000 0.865 142 T HN 0.368 nan 8.240 nan 0.000 0.435 143 R N 0.435 120.177 120.500 -1.263 0.000 2.117 143 R HA -0.001 4.339 4.340 0.000 0.000 0.243 143 R C 1.893 177.834 176.300 -0.598 0.000 1.143 143 R CA 1.250 56.546 56.100 -1.340 0.000 0.968 143 R CB -0.233 29.609 30.300 -0.763 0.000 0.863 143 R HN 0.555 nan 8.270 nan 0.000 0.444 144 G N -1.846 106.783 108.800 -0.284 0.000 2.151 144 G HA2 -0.168 3.792 3.960 0.000 0.000 0.140 144 G HA3 -0.168 3.792 3.960 0.000 0.000 0.140 144 G C 0.727 175.551 174.900 -0.127 0.000 1.020 144 G CA 0.132 45.176 45.100 -0.094 0.000 0.688 144 G HN 0.400 nan 8.290 nan 0.000 0.500 145 A N 1.280 124.072 122.820 -0.047 0.000 1.859 145 A HA -0.095 4.225 4.320 0.000 0.000 0.217 145 A C 2.196 179.761 177.584 -0.032 0.000 1.198 145 A CA 2.570 54.586 52.037 -0.034 0.000 0.629 145 A CB -1.052 17.937 19.000 -0.019 0.000 0.830 145 A HN 1.449 nan 8.150 nan 0.000 0.446 146 H N -0.506 118.535 119.070 -0.048 0.000 2.444 146 H HA -0.191 4.365 4.556 0.000 0.000 0.294 146 H C 1.920 177.256 175.328 0.013 0.000 1.125 146 H CA 1.824 57.855 56.048 -0.027 0.000 1.230 146 H CB -0.963 28.771 29.762 -0.048 0.000 1.361 146 H HN 0.532 nan 8.280 nan 0.000 0.508 147 I N 0.653 120.866 120.570 -0.594 0.000 2.584 147 I HA -0.041 4.129 4.170 0.000 0.000 0.255 147 I C 2.640 178.682 176.117 -0.125 0.000 1.145 147 I CA 0.914 62.027 61.300 -0.311 0.000 1.462 147 I CB -0.376 37.405 38.000 -0.366 0.000 1.102 147 I HN 0.311 nan 8.210 nan 0.000 0.433 148 A N 0.816 123.557 122.820 -0.131 0.000 1.858 148 A HA -0.248 4.072 4.320 0.000 0.000 0.216 148 A C 2.108 179.659 177.584 -0.054 0.000 1.190 148 A CA 1.896 53.878 52.037 -0.092 0.000 0.617 148 A CB -0.754 18.207 19.000 -0.064 0.000 0.827 148 A HN 0.533 nan 8.150 nan 0.000 0.443 149 E N -1.701 118.491 120.200 -0.015 0.000 2.153 149 E HA -0.216 4.134 4.350 0.000 0.000 0.194 149 E C 1.825 178.466 176.600 0.068 0.000 0.988 149 E CA 1.336 57.747 56.400 0.018 0.000 0.811 149 E CB -0.283 29.438 29.700 0.034 0.000 0.746 149 E HN 0.764 nan 8.360 nan 0.000 0.466 150 Y N 2.026 122.277 120.300 -0.082 0.000 2.293 150 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 150 Y C 1.847 177.691 175.900 -0.092 0.000 1.137 150 Y CA 1.217 59.273 58.100 -0.074 0.000 1.202 150 Y CB -0.056 38.355 38.460 -0.081 0.000 0.990 150 Y HN -0.026 nan 8.280 nan 0.000 0.537 151 D N -0.319 119.987 120.400 -0.156 0.000 2.317 151 D HA -0.148 4.492 4.640 0.000 0.000 0.211 151 D C 1.693 177.891 176.300 -0.171 0.000 0.966 151 D CA 0.691 54.538 54.000 -0.255 0.000 0.876 151 D CB 0.167 40.819 40.800 -0.246 0.000 0.927 151 D HN 0.478 nan 8.370 nan 0.000 0.519 152 E N 0.649 120.789 120.200 -0.100 0.000 2.051 152 E HA -0.147 4.203 4.350 0.000 0.000 0.192 152 E C 0.893 177.449 176.600 -0.073 0.000 0.991 152 E CA 0.998 57.357 56.400 -0.068 0.000 0.799 152 E CB -0.059 29.623 29.700 -0.031 0.000 0.748 152 E HN 0.303 nan 8.360 nan 0.000 0.449 153 Q N 0.777 120.534 119.800 -0.071 0.000 3.047 153 Q HA 0.030 4.370 4.340 0.000 0.000 0.273 153 Q C 0.043 175.967 176.000 -0.127 0.000 1.243 153 Q CA -0.604 55.158 55.803 -0.069 0.000 0.929 153 Q CB -0.041 28.683 28.738 -0.023 0.000 1.721 153 Q HN 0.210 nan 8.270 nan 0.000 0.471 154 L N 0.744 121.895 121.223 -0.120 0.000 2.360 154 L HA -0.124 4.216 4.340 0.000 0.000 0.161 154 L C 1.278 178.087 176.870 -0.101 0.000 0.874 154 L CA 2.005 56.767 54.840 -0.130 0.000 1.257 154 L CB 0.020 42.016 42.059 -0.104 0.000 1.645 154 L HN 0.660 nan 8.230 nan 0.000 0.442 155 E N -2.480 117.671 120.200 -0.082 0.000 3.834 155 E HA -0.120 4.231 4.350 0.000 0.000 0.323 155 E C -0.712 175.853 176.600 -0.058 0.000 0.535 155 E CA 0.769 57.133 56.400 -0.061 0.000 2.102 155 E CB -0.802 28.866 29.700 -0.053 0.000 1.810 155 E HN 0.681 nan 8.360 nan 0.000 0.579 156 E N 1.152 121.306 120.200 -0.076 0.000 2.466 156 E HA 0.276 4.626 4.350 0.000 0.000 0.308 156 E C -2.763 173.786 176.600 -0.086 0.000 0.933 156 E CA -1.705 54.656 56.400 -0.065 0.000 0.800 156 E CB 1.832 31.500 29.700 -0.052 0.000 1.434 156 E HN -0.017 nan 8.360 nan 0.000 0.389 157 P HA -0.180 nan 4.420 nan 0.000 0.263 157 P C 0.546 177.788 177.300 -0.096 0.000 1.145 157 P CA 0.094 63.143 63.100 -0.085 0.000 0.755 157 P CB 0.510 32.187 31.700 -0.038 0.000 0.746 158 L N 4.749 125.864 121.223 -0.180 0.000 2.017 158 L HA -0.081 4.259 4.340 0.000 0.000 0.208 158 L C 0.452 177.319 176.870 -0.005 0.000 1.073 158 L CA 1.744 56.458 54.840 -0.209 0.000 0.745 158 L CB -0.880 40.928 42.059 -0.417 0.000 0.894 158 L HN 0.257 nan 8.230 nan 0.000 0.432 159 Y N -0.469 119.825 120.300 -0.009 0.000 2.308 159 Y HA 0.256 4.806 4.550 0.000 0.000 0.329 159 Y C 1.682 177.588 175.900 0.010 0.000 1.111 159 Y CA -0.379 57.732 58.100 0.019 0.000 1.179 159 Y CB 1.091 39.592 38.460 0.068 0.000 1.201 159 Y HN 0.027 nan 8.280 nan 0.000 0.483 160 S N 2.529 118.334 115.700 0.174 0.000 2.329 160 S HA 0.028 4.498 4.470 0.000 0.000 0.215 160 S C 1.137 175.784 174.600 0.077 0.000 1.031 160 S CA 0.717 58.970 58.200 0.089 0.000 0.985 160 S CB -0.638 62.595 63.200 0.055 0.000 0.917 160 S HN 0.923 nan 8.310 nan 0.000 0.441 161 G N 2.527 111.363 108.800 0.060 0.000 2.367 161 G HA2 0.168 4.128 3.960 0.000 0.000 0.280 161 G HA3 0.168 4.128 3.960 0.000 0.000 0.280 161 G C -0.510 174.445 174.900 0.092 0.000 1.175 161 G CA -0.316 44.813 45.100 0.049 0.000 1.001 161 G HN 0.473 nan 8.290 nan 0.000 0.437 162 D N 2.722 123.171 120.400 0.080 0.000 2.433 162 D HA -0.109 4.532 4.640 0.000 0.000 0.274 162 D C 0.632 177.004 176.300 0.119 0.000 1.344 162 D CA -0.027 54.025 54.000 0.088 0.000 0.989 162 D CB 0.176 40.994 40.800 0.031 0.000 1.116 162 D HN 0.278 nan 8.370 nan 0.000 0.533 163 F N 3.909 123.877 119.950 0.030 0.000 2.505 163 F HA 0.098 4.625 4.527 0.000 0.000 0.289 163 F C -0.360 175.449 175.800 0.015 0.000 1.101 163 F CA 0.259 58.255 58.000 -0.007 0.000 1.446 163 F CB 0.381 39.352 39.000 -0.048 0.000 1.123 163 F HN 0.332 nan 8.300 nan 0.000 0.564 164 D N -1.218 119.068 120.400 -0.191 0.000 2.983 164 D HA 0.285 4.925 4.640 0.000 0.000 0.269 164 D C 0.042 176.278 176.300 -0.107 0.000 1.121 164 D CA -0.081 53.743 54.000 -0.293 0.000 0.724 164 D CB 0.346 40.787 40.800 -0.599 0.000 1.381 164 D HN 0.128 nan 8.370 nan 0.000 0.442 165 A N 0.856 123.605 122.820 -0.120 0.000 1.824 165 A HA 0.441 4.761 4.320 0.000 0.000 0.215 165 A C 1.948 179.459 177.584 -0.122 0.000 1.244 165 A CA 1.872 53.852 52.037 -0.095 0.000 0.604 165 A CB -1.209 17.739 19.000 -0.087 0.000 0.900 165 A HN 1.221 nan 8.150 nan 0.000 0.455 166 A N -0.098 122.649 122.820 -0.121 0.000 2.268 166 A HA 0.344 4.664 4.320 0.000 0.000 0.221 166 A C -0.094 177.417 177.584 -0.121 0.000 1.287 166 A CA 0.455 52.420 52.037 -0.120 0.000 0.902 166 A CB -0.968 17.976 19.000 -0.093 0.000 0.877 166 A HN 0.595 nan 8.150 nan 0.000 0.487 167 D N -1.908 118.415 120.400 -0.128 0.000 9.405 167 D HA -0.194 4.446 4.640 0.000 0.000 0.351 167 D C -0.471 175.824 176.300 -0.009 0.000 2.893 167 D CA 1.323 55.299 54.000 -0.040 0.000 2.102 167 D CB -0.346 40.393 40.800 -0.100 0.000 1.141 167 D HN 0.325 nan 8.370 nan 0.000 1.146 168 L N 0.224 121.529 121.223 0.136 0.000 2.528 168 L HA 0.268 4.608 4.340 0.000 0.000 0.267 168 L C -1.987 175.014 176.870 0.219 0.000 0.961 168 L CA -1.394 53.523 54.840 0.129 0.000 0.866 168 L CB 2.700 44.797 42.059 0.065 0.000 1.248 168 L HN 0.148 nan 8.230 nan 0.000 0.404 169 P HA 0.063 nan 4.420 nan 0.000 0.234 169 P C 0.803 178.258 177.300 0.258 0.000 1.175 169 P CA 0.361 63.557 63.100 0.160 0.000 0.801 169 P CB 0.569 32.283 31.700 0.023 0.000 0.891 170 E N -1.692 118.626 120.200 0.196 0.000 2.268 170 E HA -0.185 4.165 4.350 0.000 0.000 0.195 170 E C 1.792 178.560 176.600 0.281 0.000 0.995 170 E CA 0.877 57.389 56.400 0.188 0.000 0.836 170 E CB -0.720 29.042 29.700 0.103 0.000 0.763 170 E HN 0.488 nan 8.360 nan 0.000 0.491 171 H N -1.417 117.783 119.070 0.216 0.000 2.403 171 H HA -0.088 4.468 4.556 0.000 0.000 0.298 171 H C 1.819 177.404 175.328 0.430 0.000 1.059 171 H CA 0.737 56.941 56.048 0.260 0.000 1.363 171 H CB 0.026 29.919 29.762 0.219 0.000 1.410 171 H HN 0.254 nan 8.280 nan 0.000 0.528 172 F N 2.197 122.408 119.950 0.435 0.000 2.120 172 F HA -0.285 4.242 4.527 0.000 0.000 0.300 172 F C 1.850 177.775 175.800 0.208 0.000 1.095 172 F CA 1.998 60.217 58.000 0.364 0.000 1.249 172 F CB -0.395 38.708 39.000 0.172 0.000 0.995 172 F HN 0.220 nan 8.300 nan 0.000 0.480 173 D N 0.348 120.791 120.400 0.070 0.000 2.097 173 D HA -0.187 4.453 4.640 0.000 0.000 0.195 173 D C 2.049 178.348 176.300 -0.001 0.000 0.989 173 D CA 1.775 55.743 54.000 -0.053 0.000 0.827 173 D CB -0.424 40.445 40.800 0.114 0.000 0.966 173 D HN 0.549 nan 8.370 nan 0.000 0.456 174 E N 0.405 120.697 120.200 0.152 0.000 2.118 174 E HA -0.171 4.179 4.350 0.000 0.000 0.195 174 E C 2.130 178.820 176.600 0.150 0.000 0.992 174 E CA 0.416 56.927 56.400 0.185 0.000 0.804 174 E CB -0.031 29.856 29.700 0.313 0.000 0.741 174 E HN 0.112 nan 8.360 nan 0.000 0.458 175 L N 1.312 122.617 121.223 0.136 0.000 2.072 175 L HA -0.088 4.252 4.340 0.000 0.000 0.205 175 L C 2.382 179.189 176.870 -0.104 0.000 1.079 175 L CA 1.637 56.502 54.840 0.041 0.000 0.752 175 L CB -0.350 41.708 42.059 -0.002 0.000 0.906 175 L HN -0.092 nan 8.230 nan 0.000 0.436 176 R N -0.589 119.761 120.500 -0.251 0.000 2.092 176 R HA -0.211 4.129 4.340 0.000 0.000 0.231 176 R C 2.163 178.413 176.300 -0.084 0.000 1.119 176 R CA 1.461 57.424 56.100 -0.229 0.000 0.970 176 R CB -0.238 29.810 30.300 -0.420 0.000 0.864 176 R HN 0.407 nan 8.270 nan 0.000 0.440 177 E N 0.160 120.329 120.200 -0.052 0.000 2.049 177 E HA -0.175 4.175 4.350 0.000 0.000 0.198 177 E C 1.589 178.204 176.600 0.025 0.000 1.007 177 E CA 2.631 59.036 56.400 0.009 0.000 0.809 177 E CB -0.318 29.405 29.700 0.038 0.000 0.749 177 E HN 0.381 nan 8.360 nan 0.000 0.450 178 T N 0.577 115.156 114.554 0.041 0.000 2.833 178 T HA -0.072 4.278 4.350 0.000 0.000 0.269 178 T C 1.784 176.517 174.700 0.055 0.000 1.054 178 T CA 1.214 63.358 62.100 0.072 0.000 1.135 178 T CB -0.125 68.817 68.868 0.124 0.000 0.869 178 T HN 0.119 nan 8.240 nan 0.000 0.466 179 L N -0.115 121.107 121.223 -0.002 0.000 2.127 179 L HA 0.101 4.441 4.340 0.000 0.000 0.203 179 L C 2.071 178.929 176.870 -0.019 0.000 1.080 179 L CA 0.526 55.340 54.840 -0.042 0.000 0.768 179 L CB -0.474 41.516 42.059 -0.116 0.000 0.924 179 L HN 0.181 nan 8.230 nan 0.000 0.444 180 L N -0.138 121.080 121.223 -0.007 0.000 2.456 180 L HA -0.072 4.268 4.340 0.000 0.000 0.224 180 L C 1.132 178.009 176.870 0.011 0.000 1.148 180 L CA 1.124 55.966 54.840 0.003 0.000 0.825 180 L CB -0.849 41.218 42.059 0.015 0.000 0.937 180 L HN 0.246 nan 8.230 nan 0.000 0.450 181 D N -1.124 119.289 120.400 0.021 0.000 2.344 181 D HA 0.061 4.702 4.640 0.000 0.000 0.244 181 D C 1.092 177.409 176.300 0.029 0.000 1.134 181 D CA 0.583 54.600 54.000 0.028 0.000 0.930 181 D CB 1.798 42.622 40.800 0.039 0.000 1.175 181 D HN 0.084 nan 8.370 nan 0.000 0.437 182 G N 2.368 111.184 108.800 0.026 0.000 2.556 182 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 182 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 182 G C 1.029 175.949 174.900 0.033 0.000 1.258 182 G CA 0.745 45.859 45.100 0.025 0.000 0.811 182 G HN 0.675 nan 8.290 nan 0.000 0.557 183 D N 0.624 121.043 120.400 0.032 0.000 2.984 183 D HA -0.259 4.382 4.640 0.000 0.000 0.266 183 D C 1.609 177.937 176.300 0.047 0.000 1.083 183 D CA 1.376 55.397 54.000 0.034 0.000 0.985 183 D CB -0.770 40.049 40.800 0.032 0.000 1.137 183 D HN 0.328 nan 8.370 nan 0.000 0.495 184 I N 2.049 122.661 120.570 0.069 0.000 2.857 184 I HA -0.291 3.879 4.170 0.000 0.000 0.180 184 I C -0.362 175.825 176.117 0.115 0.000 0.909 184 I CA 0.565 61.935 61.300 0.117 0.000 2.666 184 I CB 0.247 38.354 38.000 0.179 0.000 0.664 184 I HN 0.109 nan 8.210 nan 0.000 0.357 185 E N 8.186 128.437 120.200 0.085 0.000 2.166 185 E HA 0.275 4.625 4.350 0.000 0.000 0.279 185 E C -0.154 176.541 176.600 0.159 0.000 1.095 185 E CA -0.396 56.043 56.400 0.065 0.000 0.888 185 E CB 0.728 30.421 29.700 -0.011 0.000 1.041 185 E HN 0.494 nan 8.360 nan 0.000 0.414 186 L N 0.000 121.304 121.223 0.134 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.925 54.840 0.142 0.000 0.813 186 L CB 0.000 42.097 42.059 0.064 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502