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 1qsg_1_C DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 3 F N -1.048 118.908 119.950 0.010 0.000 2.802 3 F HA 0.445 4.982 4.527 0.017 0.000 0.300 3 F C 1.262 177.066 175.800 0.006 0.000 1.168 3 F CA 0.128 58.137 58.000 0.015 0.000 1.433 3 F CB -0.071 38.953 39.000 0.039 0.000 1.115 3 F HN 0.140 nan 8.300 nan 0.000 0.582 4 L N 0.045 121.240 121.223 -0.046 0.000 2.910 4 L HA 0.282 4.632 4.340 0.016 0.000 0.252 4 L C 0.499 177.352 176.870 -0.028 0.000 1.195 4 L CA -0.302 54.532 54.840 -0.009 0.000 1.003 4 L CB -0.178 41.840 42.059 -0.069 0.000 1.328 4 L HN -0.043 nan 8.230 nan 0.000 0.540 5 S N 0.344 116.029 115.700 -0.025 0.000 2.549 5 S HA 0.319 4.799 4.470 0.016 0.000 0.286 5 S C 1.224 175.814 174.600 -0.017 0.000 1.314 5 S CA 0.757 58.942 58.200 -0.025 0.000 1.062 5 S CB 0.957 64.147 63.200 -0.018 0.000 0.865 5 S HN 0.632 nan 8.310 nan 0.000 0.498 6 G N 2.279 111.063 108.800 -0.027 0.000 2.195 6 G HA2 -0.190 3.780 3.960 0.016 0.000 0.246 6 G HA3 -0.190 3.780 3.960 0.016 0.000 0.246 6 G C -0.094 174.768 174.900 -0.064 0.000 0.984 6 G CA -0.229 44.848 45.100 -0.038 0.000 0.633 6 G HN 0.529 nan 8.290 nan 0.000 0.525 7 K N 0.378 120.742 120.400 -0.059 0.000 2.110 7 K HA 0.604 4.934 4.320 0.016 0.000 0.263 7 K C 0.166 176.685 176.600 -0.136 0.000 0.975 7 K CA -0.648 55.589 56.287 -0.083 0.000 0.895 7 K CB 1.405 33.883 32.500 -0.038 0.000 1.060 7 K HN 0.267 nan 8.250 nan 0.000 0.448 8 R N 2.293 122.644 120.500 -0.248 0.000 2.337 8 R HA 0.443 4.793 4.340 0.016 0.000 0.319 8 R C -0.429 175.761 176.300 -0.183 0.000 0.954 8 R CA -0.589 55.193 56.100 -0.530 0.000 0.840 8 R CB 0.829 30.297 30.300 -1.387 0.000 1.164 8 R HN 0.373 nan 8.270 nan 0.000 0.472 9 I N 4.277 124.925 120.570 0.130 0.000 2.465 9 I HA 0.251 4.431 4.170 0.016 0.000 0.291 9 I C -0.389 175.970 176.117 0.403 0.000 1.014 9 I CA -1.139 60.345 61.300 0.307 0.000 1.093 9 I CB 1.722 39.823 38.000 0.169 0.000 1.267 9 I HN 0.422 nan 8.210 nan 0.000 0.431 10 L N 7.793 129.278 121.223 0.437 0.000 2.290 10 L HA 0.464 4.814 4.340 0.016 0.000 0.284 10 L C -0.597 176.349 176.870 0.126 0.000 1.078 10 L CA 0.022 54.976 54.840 0.190 0.000 0.815 10 L CB 1.174 43.346 42.059 0.188 0.000 1.162 10 L HN 0.317 nan 8.230 nan 0.000 0.435 11 V N 4.425 124.273 119.914 -0.110 0.000 2.409 11 V HA 0.535 4.665 4.120 0.016 0.000 0.291 11 V C 0.373 176.478 176.094 0.017 0.000 1.020 11 V CA -0.310 61.954 62.300 -0.059 0.000 0.848 11 V CB 1.501 33.188 31.823 -0.226 0.000 0.990 11 V HN 0.934 nan 8.190 nan 0.000 0.430 12 T N 0.592 115.198 114.554 0.087 0.000 2.912 12 T HA 0.647 5.007 4.350 0.016 0.000 0.280 12 T C 1.049 175.801 174.700 0.087 0.000 0.989 12 T CA 0.165 62.307 62.100 0.070 0.000 0.995 12 T CB 1.533 70.421 68.868 0.034 0.000 1.077 12 T HN 1.853 nan 8.240 nan 0.000 0.531 13 G N -0.198 108.643 108.800 0.068 0.000 2.153 13 G HA2 -0.206 3.764 3.960 0.016 0.000 0.252 13 G HA3 -0.206 3.764 3.960 0.016 0.000 0.252 13 G C 0.044 175.008 174.900 0.107 0.000 0.994 13 G CA -0.002 45.133 45.100 0.059 0.000 0.698 13 G HN 1.126 nan 8.290 nan 0.000 0.521 14 V N 0.396 120.418 119.914 0.180 0.000 2.405 14 V HA 0.531 4.661 4.120 0.016 0.000 0.264 14 V C 1.262 177.469 176.094 0.189 0.000 1.048 14 V CA 0.891 63.314 62.300 0.205 0.000 0.966 14 V CB 0.812 32.818 31.823 0.306 0.000 1.015 14 V HN 0.805 nan 8.190 nan 0.000 0.477 15 A N 4.238 127.132 122.820 0.125 0.000 2.127 15 A HA 0.538 4.868 4.320 0.016 0.000 0.204 15 A C 0.926 178.588 177.584 0.130 0.000 1.243 15 A CA 0.729 52.834 52.037 0.113 0.000 0.887 15 A CB 0.378 19.407 19.000 0.050 0.000 0.933 15 A HN 0.946 nan 8.150 nan 0.000 0.479 16 S N -1.192 114.526 115.700 0.030 0.000 2.703 16 S HA 0.285 4.765 4.470 0.016 0.000 0.273 16 S C 0.294 174.609 174.600 -0.475 0.000 1.178 16 S CA 0.069 58.228 58.200 -0.069 0.000 0.838 16 S CB 0.527 63.690 63.200 -0.062 0.000 1.178 16 S HN 0.326 nan 8.310 nan 0.000 0.494 17 K N 0.161 120.158 120.400 -0.671 0.000 2.504 17 K HA 0.177 4.507 4.320 0.016 0.000 0.195 17 K C 1.131 177.337 176.600 -0.657 0.000 1.036 17 K CA 0.841 56.399 56.287 -1.216 0.000 0.984 17 K CB -0.644 31.298 32.500 -0.930 0.000 0.788 17 K HN 0.604 nan 8.250 nan 0.000 0.488 18 L N 1.168 122.196 121.223 -0.325 0.000 2.477 18 L HA 0.096 4.446 4.340 0.016 0.000 0.220 18 L C 0.602 177.420 176.870 -0.086 0.000 1.106 18 L CA -0.300 54.445 54.840 -0.158 0.000 0.851 18 L CB -0.064 41.929 42.059 -0.109 0.000 0.994 18 L HN 0.027 nan 8.230 nan 0.000 0.462 19 S N 0.399 116.046 115.700 -0.088 0.000 2.558 19 S HA 0.018 4.498 4.470 0.016 0.000 0.287 19 S C 1.562 176.192 174.600 0.049 0.000 1.321 19 S CA -0.209 57.987 58.200 -0.007 0.000 1.048 19 S CB 0.947 64.162 63.200 0.024 0.000 0.844 19 S HN 0.137 nan 8.310 nan 0.000 0.512 20 I N 2.042 122.638 120.570 0.043 0.000 2.226 20 I HA -0.240 3.940 4.170 0.016 0.000 0.245 20 I C 2.491 178.660 176.117 0.088 0.000 1.100 20 I CA 1.399 62.736 61.300 0.061 0.000 1.374 20 I CB -0.519 37.507 38.000 0.044 0.000 1.057 20 I HN 0.798 nan 8.210 nan 0.000 0.413 21 A N 0.064 122.939 122.820 0.092 0.000 1.940 21 A HA -0.299 4.031 4.320 0.016 0.000 0.219 21 A C 2.270 179.941 177.584 0.144 0.000 1.176 21 A CA 1.606 53.711 52.037 0.113 0.000 0.631 21 A CB -1.040 18.032 19.000 0.119 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.446 22 Y N 0.660 120.960 120.300 0.001 0.000 2.181 22 Y HA -0.080 4.480 4.550 0.016 0.000 0.288 22 Y C 2.479 178.371 175.900 -0.014 0.000 1.146 22 Y CA 1.549 59.618 58.100 -0.051 0.000 1.164 22 Y CB -0.655 37.694 38.460 -0.185 0.000 0.982 22 Y HN 0.254 nan 8.280 nan 0.000 0.515 23 G N 0.362 109.260 108.800 0.164 0.000 2.418 23 G HA2 -0.259 3.710 3.960 0.016 0.000 0.217 23 G HA3 -0.259 3.710 3.960 0.016 0.000 0.217 23 G C 1.699 176.624 174.900 0.041 0.000 1.158 23 G CA 1.348 46.504 45.100 0.093 0.000 0.771 23 G HN 0.495 nan 8.290 nan 0.000 0.545 24 I N 1.349 121.955 120.570 0.059 0.000 2.179 24 I HA -0.179 4.001 4.170 0.016 0.000 0.242 24 I C 3.308 179.448 176.117 0.039 0.000 1.088 24 I CA 0.999 62.335 61.300 0.059 0.000 1.357 24 I CB -0.264 37.780 38.000 0.074 0.000 1.051 24 I HN 0.248 nan 8.210 nan 0.000 0.409 25 A N 0.268 123.103 122.820 0.025 0.000 1.902 25 A HA -0.254 4.076 4.320 0.016 0.000 0.217 25 A C 2.267 179.853 177.584 0.002 0.000 1.181 25 A CA 1.569 53.628 52.037 0.037 0.000 0.623 25 A CB -0.621 18.466 19.000 0.145 0.000 0.818 25 A HN 0.484 nan 8.150 nan 0.000 0.443 26 Q N -0.686 119.049 119.800 -0.108 0.000 2.084 26 Q HA -0.126 4.224 4.340 0.016 0.000 0.202 26 Q C 2.456 178.467 176.000 0.019 0.000 0.978 26 Q CA 1.406 57.165 55.803 -0.072 0.000 0.844 26 Q CB -0.392 28.265 28.738 -0.136 0.000 0.898 26 Q HN 0.689 nan 8.270 nan 0.000 0.426 27 A N 0.928 123.755 122.820 0.011 0.000 1.898 27 A HA -0.168 4.162 4.320 0.016 0.000 0.216 27 A C 2.089 179.659 177.584 -0.023 0.000 1.181 27 A CA 1.325 53.367 52.037 0.009 0.000 0.620 27 A CB -0.484 18.540 19.000 0.040 0.000 0.819 27 A HN 0.273 nan 8.150 nan 0.000 0.442 28 M N -1.718 117.888 119.600 0.009 0.000 2.159 28 M HA -0.160 4.330 4.480 0.016 0.000 0.263 28 M C 2.221 178.520 176.300 -0.002 0.000 1.063 28 M CA 1.997 57.291 55.300 -0.010 0.000 1.110 28 M CB -0.565 32.055 32.600 0.033 0.000 1.374 28 M HN 0.729 nan 8.290 nan 0.000 0.411 29 H N 0.431 119.481 119.070 -0.035 0.000 2.387 29 H HA -0.095 4.470 4.556 0.016 0.000 0.299 29 H C 2.106 177.405 175.328 -0.049 0.000 1.090 29 H CA 1.854 57.890 56.048 -0.019 0.000 1.332 29 H CB -0.047 29.719 29.762 0.007 0.000 1.386 29 H HN 0.193 nan 8.280 nan 0.000 0.516 30 R N 0.246 120.659 120.500 -0.144 0.000 2.105 30 R HA -0.102 4.248 4.340 0.016 0.000 0.239 30 R C 0.913 177.065 176.300 -0.246 0.000 1.135 30 R CA 1.618 57.601 56.100 -0.196 0.000 0.967 30 R CB 0.112 30.357 30.300 -0.092 0.000 0.861 30 R HN 0.363 nan 8.270 nan 0.000 0.442 31 E N -0.773 119.253 120.200 -0.289 0.000 2.403 31 E HA 0.079 4.439 4.350 0.016 0.000 0.187 31 E C 0.690 177.118 176.600 -0.287 0.000 1.073 31 E CA 0.648 56.802 56.400 -0.409 0.000 0.888 31 E CB 0.809 30.004 29.700 -0.842 0.000 1.035 31 E HN 0.630 nan 8.360 nan 0.000 0.471 32 G N 0.888 109.558 108.800 -0.216 0.000 2.157 32 G HA2 -0.293 3.677 3.960 0.016 0.000 0.239 32 G HA3 -0.293 3.677 3.960 0.016 0.000 0.239 32 G C 0.582 175.441 174.900 -0.068 0.000 0.982 32 G CA 0.124 45.140 45.100 -0.141 0.000 0.650 32 G HN 0.526 nan 8.290 nan 0.000 0.527 33 A N -0.199 122.593 122.820 -0.046 0.000 2.366 33 A HA 0.618 4.948 4.320 0.016 0.000 0.249 33 A C 0.395 178.030 177.584 0.084 0.000 1.084 33 A CA 0.288 52.333 52.037 0.013 0.000 0.794 33 A CB 0.350 19.368 19.000 0.029 0.000 1.034 33 A HN 0.473 nan 8.150 nan 0.000 0.491 34 E N 0.251 120.510 120.200 0.098 0.000 2.197 34 E HA 0.524 4.884 4.350 0.016 0.000 0.281 34 E C -1.037 175.759 176.600 0.328 0.000 0.995 34 E CA -0.143 56.382 56.400 0.208 0.000 0.808 34 E CB 1.182 31.006 29.700 0.207 0.000 1.093 34 E HN 0.531 nan 8.360 nan 0.000 0.394 35 L N 1.554 122.982 121.223 0.343 0.000 2.319 35 L HA 0.837 5.187 4.340 0.016 0.000 0.267 35 L C -0.372 176.543 176.870 0.074 0.000 1.011 35 L CA -1.014 53.959 54.840 0.222 0.000 0.818 35 L CB 1.815 43.865 42.059 -0.014 0.000 1.316 35 L HN 0.518 nan 8.230 nan 0.000 0.432 36 A N 1.193 123.859 122.820 -0.257 0.000 2.475 36 A HA 0.890 5.220 4.320 0.016 0.000 0.301 36 A C -1.547 175.738 177.584 -0.499 0.000 1.059 36 A CA -0.339 51.432 52.037 -0.443 0.000 0.710 36 A CB 1.301 19.756 19.000 -0.908 0.000 1.288 36 A HN 0.458 nan 8.150 nan 0.000 0.408 37 F N 0.298 120.180 119.950 -0.114 0.000 2.563 37 F HA 0.681 5.218 4.527 0.017 0.000 0.316 37 F C 0.889 176.659 175.800 -0.049 0.000 1.076 37 F CA -0.171 57.810 58.000 -0.032 0.000 0.921 37 F CB 2.742 41.762 39.000 0.034 0.000 1.209 37 F HN 0.673 nan 8.300 nan 0.000 0.462 38 T N -0.943 113.687 114.554 0.128 0.000 2.950 38 T HA 0.776 5.136 4.350 0.016 0.000 0.288 38 T C -1.316 173.464 174.700 0.134 0.000 1.035 38 T CA -0.703 61.401 62.100 0.008 0.000 1.028 38 T CB 1.821 70.601 68.868 -0.148 0.000 1.109 38 T HN 0.561 nan 8.240 nan 0.000 0.514 39 Y N -1.408 118.880 120.300 -0.019 0.000 2.504 39 Y HA 0.536 5.096 4.550 0.016 0.000 0.344 39 Y C 1.074 176.950 175.900 -0.041 0.000 1.023 39 Y CA -1.312 56.780 58.100 -0.014 0.000 1.020 39 Y CB 1.580 40.029 38.460 -0.017 0.000 1.282 39 Y HN 0.727 nan 8.280 nan 0.000 0.454 40 Q N 2.174 122.002 119.800 0.047 0.000 2.016 40 Q HA -0.117 4.232 4.340 0.016 0.000 0.200 40 Q C -0.577 175.409 176.000 -0.023 0.000 0.978 40 Q CA 2.069 57.850 55.803 -0.036 0.000 0.833 40 Q CB 0.157 28.880 28.738 -0.025 0.000 0.895 40 Q HN 0.950 nan 8.270 nan 0.000 0.427 41 N N -1.741 117.019 118.700 0.100 0.000 2.647 41 N HA 0.117 4.867 4.740 0.016 0.000 0.266 41 N C -0.721 174.913 175.510 0.205 0.000 1.373 41 N CA -0.476 52.631 53.050 0.096 0.000 0.807 41 N CB 0.303 38.802 38.487 0.020 0.000 1.513 41 N HN -0.242 nan 8.380 nan 0.000 0.505 42 D N -0.286 120.193 120.400 0.132 0.000 2.263 42 D HA -0.081 4.569 4.640 0.016 0.000 0.208 42 D C 0.982 177.276 176.300 -0.009 0.000 0.971 42 D CA 0.929 54.983 54.000 0.089 0.000 0.867 42 D CB 0.116 40.944 40.800 0.047 0.000 0.929 42 D HN 0.389 nan 8.370 nan 0.000 0.492 43 K N 0.140 120.534 120.400 -0.009 0.000 2.209 43 K HA -0.028 4.302 4.320 0.016 0.000 0.204 43 K C 1.926 178.483 176.600 -0.072 0.000 1.048 43 K CA 0.346 56.608 56.287 -0.042 0.000 0.940 43 K CB -0.136 32.347 32.500 -0.029 0.000 0.729 43 K HN 0.308 nan 8.250 nan 0.000 0.451 44 L N 0.219 121.407 121.223 -0.057 0.000 2.567 44 L HA 0.057 4.407 4.340 0.016 0.000 0.225 44 L C 2.296 178.971 176.870 -0.324 0.000 1.119 44 L CA 0.106 54.882 54.840 -0.106 0.000 0.871 44 L CB -0.138 41.937 42.059 0.027 0.000 1.036 44 L HN 0.076 nan 8.230 nan 0.000 0.459 45 K N 1.111 121.198 120.400 -0.522 0.000 2.020 45 K HA -0.199 4.130 4.320 0.016 0.000 0.212 45 K C 2.024 178.279 176.600 -0.575 0.000 1.050 45 K CA 1.872 57.611 56.287 -0.913 0.000 0.929 45 K CB -0.316 31.785 32.500 -0.666 0.000 0.714 45 K HN 0.334 nan 8.250 nan 0.000 0.443 46 G N 0.460 109.031 108.800 -0.381 0.000 2.402 46 G HA2 -0.257 3.713 3.960 0.016 0.000 0.216 46 G HA3 -0.257 3.713 3.960 0.016 0.000 0.216 46 G C 1.588 176.250 174.900 -0.396 0.000 1.162 46 G CA 0.779 45.685 45.100 -0.323 0.000 0.777 46 G HN 0.263 nan 8.290 nan 0.000 0.539 47 R N -0.227 120.013 120.500 -0.433 0.000 2.083 47 R HA -0.040 4.310 4.340 0.016 0.000 0.237 47 R C 2.733 178.447 176.300 -0.976 0.000 1.137 47 R CA 1.432 57.120 56.100 -0.686 0.000 0.951 47 R CB -0.586 29.424 30.300 -0.482 0.000 0.851 47 R HN 0.254 nan 8.270 nan 0.000 0.434 48 V N 0.606 120.203 119.914 -0.529 0.000 2.358 48 V HA -0.195 3.935 4.120 0.016 0.000 0.246 48 V C 1.914 177.794 176.094 -0.355 0.000 1.047 48 V CA 1.949 64.068 62.300 -0.302 0.000 1.035 48 V CB -0.460 31.304 31.823 -0.099 0.000 0.658 48 V HN 0.394 nan 8.190 nan 0.000 0.452 49 E N -0.018 119.967 120.200 -0.358 0.000 2.118 49 E HA -0.245 4.115 4.350 0.016 0.000 0.195 49 E C 2.274 178.711 176.600 -0.271 0.000 0.992 49 E CA 1.484 57.720 56.400 -0.274 0.000 0.804 49 E CB -0.110 29.445 29.700 -0.242 0.000 0.741 49 E HN 0.678 nan 8.360 nan 0.000 0.458 50 E N -0.161 119.829 120.200 -0.351 0.000 2.072 50 E HA -0.142 4.217 4.350 0.016 0.000 0.191 50 E C 1.837 178.328 176.600 -0.182 0.000 0.985 50 E CA 0.679 56.910 56.400 -0.282 0.000 0.801 50 E CB -0.058 29.440 29.700 -0.336 0.000 0.750 50 E HN 0.193 nan 8.360 nan 0.000 0.452 51 F N 1.053 120.889 119.950 -0.191 0.000 2.102 51 F HA -0.147 4.390 4.527 0.017 0.000 0.298 51 F C 2.455 178.027 175.800 -0.381 0.000 1.105 51 F CA 0.971 58.846 58.000 -0.209 0.000 1.239 51 F CB -1.229 37.664 39.000 -0.178 0.000 0.991 51 F HN -0.003 nan 8.300 nan 0.000 0.474 52 A N 0.120 122.711 122.820 -0.382 0.000 1.902 52 A HA -0.056 4.274 4.320 0.016 0.000 0.217 52 A C 2.468 179.949 177.584 -0.171 0.000 1.181 52 A CA 1.959 53.704 52.037 -0.486 0.000 0.623 52 A CB -1.330 17.389 19.000 -0.468 0.000 0.818 52 A HN 0.300 nan 8.150 nan 0.000 0.443 53 A N -0.658 122.085 122.820 -0.129 0.000 1.972 53 A HA -0.222 4.108 4.320 0.016 0.000 0.219 53 A C 2.061 179.606 177.584 -0.066 0.000 1.169 53 A CA 1.686 53.678 52.037 -0.075 0.000 0.635 53 A CB -0.567 18.389 19.000 -0.073 0.000 0.810 53 A HN 0.679 nan 8.150 nan 0.000 0.446 54 Q N -0.661 119.098 119.800 -0.069 0.000 2.226 54 Q HA 0.032 4.382 4.340 0.016 0.000 0.204 54 Q C 1.095 176.999 176.000 -0.160 0.000 0.975 54 Q CA 0.908 56.672 55.803 -0.063 0.000 0.866 54 Q CB -0.183 28.549 28.738 -0.009 0.000 0.915 54 Q HN 0.649 nan 8.270 nan 0.000 0.440 55 L N -0.703 120.382 121.223 -0.230 0.000 2.741 55 L HA 0.281 4.631 4.340 0.016 0.000 0.237 55 L C 0.744 177.442 176.870 -0.286 0.000 1.178 55 L CA 0.094 54.632 54.840 -0.504 0.000 0.973 55 L CB 0.138 41.990 42.059 -0.343 0.000 1.255 55 L HN 0.344 nan 8.230 nan 0.000 0.498 56 G N 0.264 109.014 108.800 -0.082 0.000 2.143 56 G HA2 -0.285 3.685 3.960 0.016 0.000 0.248 56 G HA3 -0.285 3.685 3.960 0.016 0.000 0.248 56 G C 0.198 175.148 174.900 0.082 0.000 0.991 56 G CA 0.518 45.643 45.100 0.042 0.000 0.689 56 G HN 0.401 nan 8.290 nan 0.000 0.522 57 S N -0.190 115.558 115.700 0.081 0.000 2.532 57 S HA 0.606 5.086 4.470 0.016 0.000 0.301 57 S C 0.366 174.998 174.600 0.053 0.000 1.083 57 S CA 0.303 58.574 58.200 0.117 0.000 1.025 57 S CB 1.529 64.885 63.200 0.259 0.000 1.056 57 S HN 0.523 nan 8.310 nan 0.000 0.494 58 D N 2.542 122.960 120.400 0.031 0.000 2.535 58 D HA 0.197 4.847 4.640 0.016 0.000 0.229 58 D C -0.231 176.050 176.300 -0.032 0.000 1.238 58 D CA -0.109 53.886 54.000 -0.007 0.000 0.824 58 D CB -0.416 40.376 40.800 -0.012 0.000 1.045 58 D HN 0.447 nan 8.370 nan 0.000 0.500 59 I N 1.031 121.576 120.570 -0.041 0.000 2.347 59 I HA 0.320 4.499 4.170 0.016 0.000 0.283 59 I C -0.818 175.278 176.117 -0.035 0.000 1.058 59 I CA -0.828 60.393 61.300 -0.131 0.000 1.202 59 I CB 1.598 39.374 38.000 -0.372 0.000 1.386 59 I HN -0.240 nan 8.210 nan 0.000 0.475 60 V N 7.716 127.630 119.914 -0.001 0.000 2.488 60 V HA 0.492 4.622 4.120 0.016 0.000 0.293 60 V C -0.285 175.883 176.094 0.124 0.000 1.027 60 V CA -0.394 61.968 62.300 0.104 0.000 0.862 60 V CB 1.915 33.787 31.823 0.081 0.000 1.008 60 V HN 0.477 nan 8.190 nan 0.000 0.428 61 L N 3.382 124.633 121.223 0.048 0.000 2.401 61 L HA 0.594 4.944 4.340 0.016 0.000 0.266 61 L C -0.201 176.374 176.870 -0.492 0.000 0.991 61 L CA -0.642 54.120 54.840 -0.129 0.000 0.818 61 L CB 2.166 44.097 42.059 -0.212 0.000 1.321 61 L HN 0.490 nan 8.230 nan 0.000 0.413 62 Q N 1.661 121.045 119.800 -0.692 0.000 2.327 62 Q HA 0.270 4.620 4.340 0.016 0.000 0.254 62 Q C -1.268 174.405 176.000 -0.545 0.000 0.952 62 Q CA 0.112 55.294 55.803 -1.034 0.000 0.884 62 Q CB 1.609 29.934 28.738 -0.689 0.000 1.224 62 Q HN 0.753 nan 8.270 nan 0.000 0.422 63 C N 4.442 123.464 119.300 -0.463 0.000 2.817 63 C HA 0.305 4.775 4.460 0.016 0.000 0.385 63 C C -1.551 173.319 174.990 -0.200 0.000 1.050 63 C CA -0.787 58.056 59.018 -0.292 0.000 1.245 63 C CB 1.244 28.802 27.740 -0.303 0.000 1.706 63 C HN 0.877 nan 8.230 nan 0.000 0.488 64 D N 3.423 123.737 120.400 -0.143 0.000 2.392 64 D HA 0.279 4.929 4.640 0.016 0.000 0.228 64 D C 1.116 177.386 176.300 -0.051 0.000 1.074 64 D CA -0.262 53.683 54.000 -0.091 0.000 0.838 64 D CB 1.814 42.569 40.800 -0.076 0.000 1.067 64 D HN 0.652 nan 8.370 nan 0.000 0.511 65 V N 2.451 122.350 119.914 -0.025 0.000 3.444 65 V HA 0.086 4.216 4.120 0.016 0.000 0.271 65 V C 1.762 177.899 176.094 0.072 0.000 1.188 65 V CA 1.266 63.583 62.300 0.029 0.000 1.168 65 V CB -0.731 31.133 31.823 0.067 0.000 0.810 65 V HN 0.476 nan 8.190 nan 0.000 0.500 66 A N 0.539 123.387 122.820 0.047 0.000 2.066 66 A HA 0.050 4.380 4.320 0.016 0.000 0.218 66 A C 1.082 178.707 177.584 0.069 0.000 1.157 66 A CA 0.752 52.831 52.037 0.070 0.000 0.670 66 A CB -0.320 18.703 19.000 0.037 0.000 0.804 66 A HN 0.763 nan 8.150 nan 0.000 0.453 67 E N 0.228 120.455 120.200 0.045 0.000 2.129 67 E HA 0.253 4.613 4.350 0.016 0.000 0.268 67 E C -0.650 175.979 176.600 0.048 0.000 0.900 67 E CA -0.683 55.740 56.400 0.038 0.000 0.755 67 E CB 1.330 31.035 29.700 0.008 0.000 1.117 67 E HN 0.116 nan 8.360 nan 0.000 0.410 68 D N 2.687 123.130 120.400 0.071 0.000 2.133 68 D HA -0.225 4.424 4.640 0.016 0.000 0.195 68 D C 1.803 178.134 176.300 0.052 0.000 0.997 68 D CA 1.650 55.698 54.000 0.080 0.000 0.840 68 D CB -0.061 40.792 40.800 0.089 0.000 0.947 68 D HN 0.562 nan 8.370 nan 0.000 0.452 69 A N 0.250 123.090 122.820 0.032 0.000 1.902 69 A HA -0.165 4.165 4.320 0.016 0.000 0.217 69 A C 2.333 179.916 177.584 -0.001 0.000 1.181 69 A CA 2.020 54.068 52.037 0.018 0.000 0.623 69 A CB -0.732 18.274 19.000 0.010 0.000 0.818 69 A HN 0.225 nan 8.150 nan 0.000 0.443 70 S N -0.330 115.360 115.700 -0.017 0.000 2.356 70 S HA -0.141 4.339 4.470 0.016 0.000 0.223 70 S C 1.904 176.460 174.600 -0.075 0.000 1.032 70 S CA 1.506 59.672 58.200 -0.056 0.000 1.005 70 S CB -0.543 62.615 63.200 -0.071 0.000 0.867 70 S HN 0.492 nan 8.310 nan 0.000 0.449 71 I N 1.478 122.024 120.570 -0.039 0.000 2.163 71 I HA -0.190 3.990 4.170 0.016 0.000 0.243 71 I C 2.169 178.308 176.117 0.037 0.000 1.085 71 I CA 1.511 62.790 61.300 -0.035 0.000 1.347 71 I CB -0.485 37.547 38.000 0.053 0.000 1.044 71 I HN 0.269 nan 8.210 nan 0.000 0.408 72 D N 0.408 120.854 120.400 0.076 0.000 2.117 72 D HA -0.138 4.512 4.640 0.016 0.000 0.197 72 D C 2.245 178.587 176.300 0.070 0.000 0.987 72 D CA 1.585 55.653 54.000 0.113 0.000 0.829 72 D CB -0.446 40.401 40.800 0.079 0.000 0.961 72 D HN 0.252 nan 8.370 nan 0.000 0.460 73 T N 1.386 115.945 114.554 0.009 0.000 2.684 73 T HA -0.167 4.193 4.350 0.016 0.000 0.267 73 T C 1.842 176.508 174.700 -0.057 0.000 1.036 73 T CA 0.922 63.011 62.100 -0.019 0.000 1.148 73 T CB -0.169 68.676 68.868 -0.038 0.000 0.863 73 T HN 0.108 nan 8.240 nan 0.000 0.436 74 M N 0.427 119.946 119.600 -0.135 0.000 2.065 74 M HA -0.105 4.385 4.480 0.016 0.000 0.259 74 M C 1.805 177.969 176.300 -0.227 0.000 1.069 74 M CA 1.911 57.060 55.300 -0.251 0.000 1.110 74 M CB -0.772 31.576 32.600 -0.421 0.000 1.328 74 M HN 0.237 nan 8.290 nan 0.000 0.405 75 F N 0.565 120.480 119.950 -0.059 0.000 2.269 75 F HA -0.066 4.470 4.527 0.016 0.000 0.301 75 F C 2.636 178.433 175.800 -0.005 0.000 1.082 75 F CA 1.266 59.251 58.000 -0.026 0.000 1.360 75 F CB -1.243 37.769 39.000 0.020 0.000 1.041 75 F HN 0.276 nan 8.300 nan 0.000 0.512 76 A N -0.387 122.522 122.820 0.148 0.000 1.930 76 A HA -0.115 4.215 4.320 0.016 0.000 0.217 76 A C 2.218 179.831 177.584 0.049 0.000 1.175 76 A CA 1.367 53.459 52.037 0.093 0.000 0.627 76 A CB -0.394 18.643 19.000 0.061 0.000 0.815 76 A HN 0.193 nan 8.150 nan 0.000 0.443 77 E N -0.402 119.800 120.200 0.003 0.000 2.107 77 E HA -0.131 4.229 4.350 0.016 0.000 0.191 77 E C 1.952 178.525 176.600 -0.046 0.000 0.982 77 E CA 0.924 57.306 56.400 -0.031 0.000 0.809 77 E CB -0.540 29.120 29.700 -0.068 0.000 0.756 77 E HN 0.504 nan 8.360 nan 0.000 0.459 78 L N 0.905 122.093 121.223 -0.059 0.000 2.083 78 L HA -0.043 4.307 4.340 0.016 0.000 0.209 78 L C 2.132 179.016 176.870 0.022 0.000 1.083 78 L CA 2.169 56.952 54.840 -0.095 0.000 0.752 78 L CB -0.934 41.057 42.059 -0.114 0.000 0.899 78 L HN 0.147 nan 8.230 nan 0.000 0.433 79 G N -0.832 108.033 108.800 0.107 0.000 2.462 79 G HA2 -0.277 3.692 3.960 0.016 0.000 0.220 79 G HA3 -0.277 3.692 3.960 0.016 0.000 0.220 79 G C 1.631 176.599 174.900 0.114 0.000 1.121 79 G CA 0.859 46.048 45.100 0.148 0.000 0.758 79 G HN 0.459 nan 8.290 nan 0.000 0.559 80 K N -0.147 120.293 120.400 0.066 0.000 2.148 80 K HA -0.003 4.327 4.320 0.016 0.000 0.204 80 K C 2.445 179.085 176.600 0.066 0.000 1.050 80 K CA 1.477 57.795 56.287 0.052 0.000 0.942 80 K CB -0.007 32.505 32.500 0.020 0.000 0.724 80 K HN 0.462 nan 8.250 nan 0.000 0.446 81 V N -4.300 115.654 119.914 0.066 0.000 3.307 81 V HA 0.178 4.307 4.120 0.016 0.000 0.244 81 V C 0.028 176.320 176.094 0.330 0.000 1.196 81 V CA -0.325 62.040 62.300 0.108 0.000 1.132 81 V CB 0.023 31.831 31.823 -0.025 0.000 0.875 81 V HN 0.165 nan 8.190 nan 0.000 0.468 82 W N 2.688 124.009 121.300 0.035 0.000 2.433 82 W HA 0.572 5.241 4.660 0.016 0.000 0.288 82 W C -2.139 174.454 176.519 0.124 0.000 0.986 82 W CA -2.917 54.471 57.345 0.072 0.000 1.680 82 W CB 0.641 30.116 29.460 0.025 0.000 1.615 82 W HN 0.162 nan 8.180 nan 0.000 0.416 83 P HA -0.136 nan 4.420 nan 0.000 0.220 83 P C 0.317 177.753 177.300 0.226 0.000 1.148 83 P CA 1.598 64.826 63.100 0.213 0.000 0.803 83 P CB 0.802 32.584 31.700 0.137 0.000 0.782 84 K N -0.297 120.236 120.400 0.223 0.000 2.435 84 K HA 0.576 4.906 4.320 0.016 0.000 0.251 84 K C -0.091 176.660 176.600 0.251 0.000 0.954 84 K CA -0.703 55.689 56.287 0.176 0.000 0.820 84 K CB 2.083 34.607 32.500 0.040 0.000 1.292 84 K HN 0.040 nan 8.250 nan 0.000 0.436 85 F N -1.835 118.092 119.950 -0.039 0.000 2.831 85 F HA 0.472 5.009 4.527 0.016 0.000 0.318 85 F C -0.523 175.222 175.800 -0.091 0.000 1.174 85 F CA -0.953 56.960 58.000 -0.146 0.000 0.918 85 F CB 0.954 39.921 39.000 -0.054 0.000 1.364 85 F HN 0.318 nan 8.300 nan 0.000 0.475 86 D N 0.279 120.624 120.400 -0.092 0.000 2.462 86 D HA 0.467 5.117 4.640 0.016 0.000 0.221 86 D C 0.521 176.757 176.300 -0.107 0.000 1.173 86 D CA 0.788 54.697 54.000 -0.151 0.000 0.831 86 D CB 0.991 41.733 40.800 -0.097 0.000 1.001 86 D HN 1.089 nan 8.370 nan 0.000 0.499 87 G N 1.372 110.135 108.800 -0.061 0.000 2.347 87 G HA2 0.217 4.187 3.960 0.016 0.000 0.341 87 G HA3 0.217 4.187 3.960 0.016 0.000 0.341 87 G C -1.523 173.648 174.900 0.451 0.000 1.287 87 G CA -0.915 44.210 45.100 0.042 0.000 0.984 87 G HN 0.117 nan 8.290 nan 0.000 0.526 88 F N -2.018 118.106 119.950 0.289 0.000 2.668 88 F HA 0.809 5.346 4.527 0.017 0.000 0.309 88 F C -0.830 175.128 175.800 0.263 0.000 1.117 88 F CA -1.630 56.566 58.000 0.328 0.000 0.951 88 F CB 1.527 40.785 39.000 0.430 0.000 1.323 88 F HN 0.549 nan 8.300 nan 0.000 0.451 89 V N 2.528 122.726 119.914 0.472 0.000 2.347 89 V HA 0.247 4.377 4.120 0.016 0.000 0.280 89 V C -0.530 175.828 176.094 0.441 0.000 1.021 89 V CA -0.453 62.049 62.300 0.336 0.000 0.847 89 V CB 0.900 32.836 31.823 0.188 0.000 0.990 89 V HN 0.933 nan 8.190 nan 0.000 0.444 90 H N 4.186 123.443 119.070 0.312 0.000 2.741 90 H HA 0.350 4.915 4.556 0.016 0.000 0.282 90 H C -0.332 175.026 175.328 0.051 0.000 1.122 90 H CA -0.004 56.182 56.048 0.230 0.000 1.293 90 H CB 1.285 31.184 29.762 0.228 0.000 1.415 90 H HN 0.603 nan 8.280 nan 0.000 0.472 91 S N 7.229 122.833 115.700 -0.159 0.000 2.139 91 S HA 0.374 4.853 4.470 0.016 0.000 0.183 91 S C -0.698 173.788 174.600 -0.190 0.000 1.473 91 S CA -0.566 57.558 58.200 -0.127 0.000 1.263 91 S CB -0.692 62.505 63.200 -0.005 0.000 1.170 91 S HN 0.606 nan 8.310 nan 0.000 0.430 92 I N 1.691 122.040 120.570 -0.369 0.000 2.569 92 I HA 0.681 4.861 4.170 0.016 0.000 0.290 92 I C 0.200 176.240 176.117 -0.129 0.000 1.088 92 I CA -0.725 60.417 61.300 -0.262 0.000 1.047 92 I CB 2.320 40.102 38.000 -0.363 0.000 1.237 92 I HN 0.497 nan 8.210 nan 0.000 0.421 93 G N 4.863 113.658 108.800 -0.008 0.000 2.718 93 G HA2 0.761 4.731 3.960 0.016 0.000 0.295 93 G HA3 0.761 4.731 3.960 0.016 0.000 0.295 93 G C -2.117 172.881 174.900 0.164 0.000 1.421 93 G CA -0.445 44.690 45.100 0.058 0.000 0.902 93 G HN 0.376 nan 8.290 nan 0.000 0.501 94 F N 0.385 120.310 119.950 -0.041 0.000 2.708 94 F HA 0.740 5.277 4.527 0.017 0.000 0.309 94 F C -1.175 174.594 175.800 -0.052 0.000 1.120 94 F CA -0.253 57.722 58.000 -0.041 0.000 0.978 94 F CB 1.668 40.655 39.000 -0.021 0.000 1.283 94 F HN 1.195 nan 8.300 nan 0.000 0.439 95 A N 4.639 126.789 122.820 -1.116 0.000 2.547 95 A HA 0.802 5.132 4.320 0.016 0.000 0.297 95 A C -3.143 173.722 177.584 -1.199 0.000 1.056 95 A CA -1.719 49.761 52.037 -0.930 0.000 0.688 95 A CB 1.544 20.272 19.000 -0.453 0.000 1.282 95 A HN 0.400 nan 8.150 nan 0.000 0.400 96 P HA 0.131 nan 4.420 nan 0.000 0.264 96 P C 1.309 178.464 177.300 -0.242 0.000 1.183 96 P CA 0.847 63.736 63.100 -0.351 0.000 0.763 96 P CB 0.700 32.343 31.700 -0.094 0.000 0.807 97 G N 3.238 111.968 108.800 -0.118 0.000 2.475 97 G HA2 -0.284 3.686 3.960 0.016 0.000 0.220 97 G HA3 -0.284 3.686 3.960 0.016 0.000 0.220 97 G C 1.061 175.932 174.900 -0.049 0.000 1.125 97 G CA 0.837 45.895 45.100 -0.069 0.000 0.755 97 G HN 0.613 nan 8.290 nan 0.000 0.565 98 D N 0.172 120.551 120.400 -0.034 0.000 2.309 98 D HA -0.109 4.541 4.640 0.016 0.000 0.212 98 D C 1.970 178.257 176.300 -0.022 0.000 0.968 98 D CA 0.710 54.700 54.000 -0.018 0.000 0.882 98 D CB -0.354 40.441 40.800 -0.008 0.000 0.918 98 D HN 0.252 nan 8.370 nan 0.000 0.503 99 Q N 0.034 119.807 119.800 -0.044 0.000 2.230 99 Q HA 0.092 4.442 4.340 0.016 0.000 0.202 99 Q C 1.736 177.731 176.000 -0.007 0.000 0.963 99 Q CA 0.486 56.272 55.803 -0.028 0.000 0.866 99 Q CB 0.088 28.787 28.738 -0.065 0.000 0.931 99 Q HN 0.472 nan 8.270 nan 0.000 0.452 100 L N 0.875 122.082 121.223 -0.027 0.000 2.912 100 L HA 0.284 4.634 4.340 0.016 0.000 0.240 100 L C -0.402 176.487 176.870 0.031 0.000 1.262 100 L CA -0.270 54.567 54.840 -0.005 0.000 1.058 100 L CB 0.064 42.096 42.059 -0.044 0.000 1.383 100 L HN -0.081 nan 8.230 nan 0.000 0.512 101 D N 0.138 120.560 120.400 0.037 0.000 2.890 101 D HA 0.575 5.225 4.640 0.016 0.000 0.233 101 D C 0.143 176.472 176.300 0.048 0.000 1.306 101 D CA 0.497 54.523 54.000 0.044 0.000 0.929 101 D CB 1.762 42.579 40.800 0.029 0.000 1.512 101 D HN 0.207 nan 8.370 nan 0.000 0.568 102 G N 2.992 111.826 108.800 0.058 0.000 2.698 102 G HA2 -0.096 3.874 3.960 0.016 0.000 0.225 102 G HA3 -0.096 3.874 3.960 0.016 0.000 0.225 102 G C -0.462 174.484 174.900 0.076 0.000 1.345 102 G CA -0.407 44.726 45.100 0.055 0.000 0.871 102 G HN 0.722 nan 8.290 nan 0.000 0.540 103 D N -0.365 120.073 120.400 0.063 0.000 2.533 103 D HA 0.024 4.674 4.640 0.016 0.000 0.236 103 D C 1.326 177.686 176.300 0.100 0.000 1.137 103 D CA 0.533 54.581 54.000 0.081 0.000 0.867 103 D CB 0.438 41.269 40.800 0.051 0.000 1.170 103 D HN 0.559 nan 8.370 nan 0.000 0.474 104 Y N 4.344 124.668 120.300 0.041 0.000 2.145 104 Y HA -0.228 4.335 4.550 0.022 0.000 0.286 104 Y C 1.880 177.805 175.900 0.043 0.000 1.145 104 Y CA 1.564 59.691 58.100 0.046 0.000 1.148 104 Y CB -0.405 38.091 38.460 0.059 0.000 0.981 104 Y HN 0.312 nan 8.280 nan 0.000 0.507 105 V N 1.182 120.958 119.914 -0.231 0.000 2.490 105 V HA -0.294 3.836 4.120 0.016 0.000 0.250 105 V C 1.978 177.937 176.094 -0.224 0.000 1.061 105 V CA 2.091 64.201 62.300 -0.318 0.000 1.064 105 V CB -0.750 31.019 31.823 -0.090 0.000 0.670 105 V HN 0.446 nan 8.190 nan 0.000 0.461 106 N N 0.418 119.045 118.700 -0.122 0.000 2.270 106 N HA -0.004 4.746 4.740 0.016 0.000 0.181 106 N C 1.790 177.248 175.510 -0.086 0.000 1.016 106 N CA 1.445 54.446 53.050 -0.081 0.000 0.870 106 N CB -0.286 38.180 38.487 -0.035 0.000 0.979 106 N HN 0.492 nan 8.380 nan 0.000 0.431 107 A N 0.408 123.171 122.820 -0.094 0.000 1.975 107 A HA 0.076 4.406 4.320 0.016 0.000 0.215 107 A C 1.117 178.651 177.584 -0.083 0.000 1.170 107 A CA 0.100 52.100 52.037 -0.062 0.000 0.656 107 A CB -0.337 18.657 19.000 -0.010 0.000 0.821 107 A HN 0.089 nan 8.150 nan 0.000 0.449 108 V N 1.857 121.663 119.914 -0.180 0.000 2.740 108 V HA 0.430 4.560 4.120 0.016 0.000 0.303 108 V C 0.473 176.525 176.094 -0.070 0.000 1.054 108 V CA 0.928 63.156 62.300 -0.121 0.000 1.106 108 V CB 1.048 32.707 31.823 -0.273 0.000 0.957 108 V HN 0.707 nan 8.190 nan 0.000 0.486 109 T N 3.185 117.741 114.554 0.005 0.000 2.883 109 T HA 0.422 4.782 4.350 0.016 0.000 0.296 109 T C 0.770 175.496 174.700 0.044 0.000 1.117 109 T CA -0.551 61.551 62.100 0.004 0.000 1.006 109 T CB 1.570 70.443 68.868 0.007 0.000 1.191 109 T HN 0.605 nan 8.240 nan 0.000 0.508 110 R N 0.187 120.689 120.500 0.004 0.000 2.083 110 R HA -0.141 4.209 4.340 0.016 0.000 0.237 110 R C 2.110 178.465 176.300 0.091 0.000 1.137 110 R CA 2.101 58.202 56.100 0.001 0.000 0.951 110 R CB -0.375 29.899 30.300 -0.042 0.000 0.851 110 R HN 0.829 nan 8.270 nan 0.000 0.434 111 E N -0.551 119.693 120.200 0.073 0.000 2.077 111 E HA -0.095 4.265 4.350 0.016 0.000 0.193 111 E C 1.741 178.413 176.600 0.120 0.000 0.989 111 E CA 1.730 58.185 56.400 0.091 0.000 0.800 111 E CB -0.524 29.211 29.700 0.059 0.000 0.746 111 E HN 0.465 nan 8.360 nan 0.000 0.452 112 G N -0.205 108.660 108.800 0.108 0.000 2.418 112 G HA2 -0.284 3.686 3.960 0.016 0.000 0.217 112 G HA3 -0.284 3.686 3.960 0.016 0.000 0.217 112 G C 1.515 176.508 174.900 0.155 0.000 1.158 112 G CA 0.750 45.904 45.100 0.089 0.000 0.771 112 G HN 0.396 nan 8.290 nan 0.000 0.545 113 F N 1.820 121.816 119.950 0.076 0.000 2.102 113 F HA -0.027 4.509 4.527 0.015 0.000 0.298 113 F C 2.527 178.451 175.800 0.206 0.000 1.105 113 F CA 2.108 60.209 58.000 0.170 0.000 1.239 113 F CB -0.104 38.963 39.000 0.111 0.000 0.991 113 F HN 0.068 nan 8.300 nan 0.000 0.474 114 K N 1.156 121.808 120.400 0.421 0.000 2.009 114 K HA -0.197 4.133 4.320 0.016 0.000 0.210 114 K C 2.196 178.900 176.600 0.173 0.000 1.049 114 K CA 2.309 58.764 56.287 0.278 0.000 0.929 114 K CB -0.794 31.827 32.500 0.202 0.000 0.714 114 K HN 0.465 nan 8.250 nan 0.000 0.440 115 I N 1.256 121.915 120.570 0.148 0.000 2.179 115 I HA -0.264 3.916 4.170 0.016 0.000 0.242 115 I C 2.625 178.809 176.117 0.111 0.000 1.088 115 I CA 1.244 62.629 61.300 0.143 0.000 1.357 115 I CB -0.420 37.676 38.000 0.161 0.000 1.051 115 I HN 0.202 nan 8.210 nan 0.000 0.409 116 A N 0.335 123.166 122.820 0.018 0.000 1.883 116 A HA -0.283 4.046 4.320 0.016 0.000 0.217 116 A C 2.085 179.602 177.584 -0.111 0.000 1.186 116 A CA 2.089 54.068 52.037 -0.096 0.000 0.624 116 A CB -1.078 17.798 19.000 -0.206 0.000 0.822 116 A HN 0.452 nan 8.150 nan 0.000 0.444 117 H N -1.222 117.759 119.070 -0.148 0.000 2.395 117 H HA -0.036 4.529 4.556 0.015 0.000 0.299 117 H C 1.943 177.297 175.328 0.043 0.000 1.070 117 H CA 1.519 57.498 56.048 -0.115 0.000 1.356 117 H CB -0.128 29.477 29.762 -0.262 0.000 1.401 117 H HN 0.637 nan 8.280 nan 0.000 0.524 118 D N 0.009 120.522 120.400 0.190 0.000 2.084 118 D HA -0.121 4.529 4.640 0.016 0.000 0.196 118 D C 1.843 178.290 176.300 0.244 0.000 0.985 118 D CA 1.067 55.200 54.000 0.221 0.000 0.826 118 D CB 0.018 40.919 40.800 0.169 0.000 0.978 118 D HN 0.130 nan 8.370 nan 0.000 0.456 119 I N 0.227 120.918 120.570 0.202 0.000 2.406 119 I HA -0.079 4.100 4.170 0.016 0.000 0.249 119 I C 2.213 178.451 176.117 0.202 0.000 1.122 119 I CA 0.865 62.288 61.300 0.204 0.000 1.431 119 I CB -1.129 37.006 38.000 0.225 0.000 1.087 119 I HN 0.004 nan 8.210 nan 0.000 0.424 120 S N -0.338 115.452 115.700 0.149 0.000 2.478 120 S HA -0.016 4.464 4.470 0.016 0.000 0.222 120 S C 2.023 176.726 174.600 0.173 0.000 1.008 120 S CA 1.053 59.333 58.200 0.134 0.000 0.928 120 S CB 0.317 63.526 63.200 0.016 0.000 0.781 120 S HN 0.463 nan 8.310 nan 0.000 0.518 121 S N -0.423 115.373 115.700 0.160 0.000 3.148 121 S HA 0.144 4.624 4.470 0.016 0.000 0.246 121 S C 1.533 176.254 174.600 0.202 0.000 1.041 121 S CA -0.264 58.037 58.200 0.168 0.000 0.813 121 S CB -0.727 62.555 63.200 0.136 0.000 0.813 121 S HN 0.408 nan 8.310 nan 0.000 0.546 122 Y N 3.462 123.843 120.300 0.135 0.000 2.114 122 Y HA -0.159 4.400 4.550 0.015 0.000 0.282 122 Y C 2.636 178.619 175.900 0.138 0.000 1.165 122 Y CA 2.420 60.592 58.100 0.120 0.000 1.148 122 Y CB -0.871 37.650 38.460 0.102 0.000 0.972 122 Y HN 0.487 nan 8.280 nan 0.000 0.504 123 S N -0.244 115.512 115.700 0.093 0.000 2.402 123 S HA -0.295 4.185 4.470 0.016 0.000 0.233 123 S C 1.993 176.608 174.600 0.025 0.000 1.030 123 S CA 1.358 59.600 58.200 0.070 0.000 1.003 123 S CB -1.478 61.891 63.200 0.282 0.000 0.813 123 S HN 0.501 nan 8.310 nan 0.000 0.477 124 F N 2.063 121.834 119.950 -0.297 0.000 2.102 124 F HA 0.043 4.578 4.527 0.014 0.000 0.298 124 F C 2.464 178.157 175.800 -0.177 0.000 1.105 124 F CA 1.110 58.818 58.000 -0.487 0.000 1.239 124 F CB -0.945 37.668 39.000 -0.644 0.000 0.991 124 F HN 0.188 nan 8.300 nan 0.000 0.474 125 V N 0.279 120.034 119.914 -0.264 0.000 2.719 125 V HA -0.067 4.063 4.120 0.016 0.000 0.252 125 V C 2.424 178.313 176.094 -0.341 0.000 1.065 125 V CA 1.480 63.579 62.300 -0.335 0.000 1.086 125 V CB -0.790 30.890 31.823 -0.239 0.000 0.700 125 V HN 0.417 nan 8.190 nan 0.000 0.467 126 A N -0.273 122.229 122.820 -0.530 0.000 1.902 126 A HA -0.241 4.089 4.320 0.016 0.000 0.217 126 A C 2.194 179.726 177.584 -0.086 0.000 1.181 126 A CA 2.361 54.192 52.037 -0.343 0.000 0.623 126 A CB -0.485 18.327 19.000 -0.314 0.000 0.818 126 A HN 0.551 nan 8.150 nan 0.000 0.443 127 M N -0.654 118.922 119.600 -0.041 0.000 2.117 127 M HA -0.144 4.346 4.480 0.016 0.000 0.262 127 M C 2.549 178.864 176.300 0.024 0.000 1.065 127 M CA 1.441 56.762 55.300 0.034 0.000 1.114 127 M CB -0.446 32.038 32.600 -0.194 0.000 1.361 127 M HN 0.487 nan 8.290 nan 0.000 0.408 128 A N 0.579 123.438 122.820 0.065 0.000 1.902 128 A HA -0.168 4.162 4.320 0.016 0.000 0.217 128 A C 2.100 179.645 177.584 -0.066 0.000 1.181 128 A CA 1.671 53.734 52.037 0.043 0.000 0.623 128 A CB -0.516 18.427 19.000 -0.096 0.000 0.818 128 A HN 0.411 nan 8.150 nan 0.000 0.443 129 K N -0.347 120.011 120.400 -0.070 0.000 2.032 129 K HA -0.124 4.205 4.320 0.016 0.000 0.209 129 K C 2.156 178.717 176.600 -0.064 0.000 1.048 129 K CA 1.340 57.596 56.287 -0.053 0.000 0.927 129 K CB -0.311 32.179 32.500 -0.016 0.000 0.712 129 K HN 0.449 nan 8.250 nan 0.000 0.441 130 A N 0.619 123.400 122.820 -0.065 0.000 2.066 130 A HA -0.103 4.227 4.320 0.016 0.000 0.218 130 A C 2.107 179.496 177.584 -0.325 0.000 1.157 130 A CA 1.311 53.306 52.037 -0.070 0.000 0.670 130 A CB -0.489 18.595 19.000 0.141 0.000 0.804 130 A HN 0.632 nan 8.150 nan 0.000 0.453 131 C N -3.091 115.892 119.300 -0.528 0.000 3.243 131 C HA 0.496 4.965 4.460 0.016 0.000 0.286 131 C C 1.970 176.793 174.990 -0.280 0.000 1.373 131 C CA -0.199 58.445 59.018 -0.623 0.000 1.749 131 C CB -1.107 25.951 27.740 -1.136 0.000 2.313 131 C HN 0.586 nan 8.230 nan 0.000 0.644 132 R N 2.747 123.134 120.500 -0.189 0.000 2.112 132 R HA -0.181 4.169 4.340 0.016 0.000 0.242 132 R C 2.291 178.514 176.300 -0.128 0.000 1.137 132 R CA 2.590 58.607 56.100 -0.139 0.000 0.944 132 R CB -0.241 30.001 30.300 -0.098 0.000 0.857 132 R HN 0.744 nan 8.270 nan 0.000 0.435 133 S N -0.750 114.892 115.700 -0.097 0.000 2.603 133 S HA -0.049 4.431 4.470 0.016 0.000 0.229 133 S C 1.641 176.202 174.600 -0.064 0.000 0.972 133 S CA 0.656 58.815 58.200 -0.069 0.000 0.935 133 S CB 0.028 63.204 63.200 -0.039 0.000 0.769 133 S HN 0.330 nan 8.310 nan 0.000 0.536 134 M N 0.704 120.256 119.600 -0.080 0.000 2.502 134 M HA 0.337 4.827 4.480 0.016 0.000 0.243 134 M C -0.177 176.003 176.300 -0.201 0.000 1.130 134 M CA 0.240 55.518 55.300 -0.036 0.000 1.055 134 M CB -0.025 32.660 32.600 0.141 0.000 1.457 134 M HN 0.225 nan 8.290 nan 0.000 0.488 135 L N 1.800 122.848 121.223 -0.293 0.000 2.319 135 L HA 0.184 4.534 4.340 0.016 0.000 0.280 135 L C 0.186 176.918 176.870 -0.229 0.000 1.099 135 L CA -0.522 54.093 54.840 -0.375 0.000 0.828 135 L CB 0.104 41.965 42.059 -0.330 0.000 1.150 135 L HN 0.157 nan 8.230 nan 0.000 0.442 136 N N 4.453 123.023 118.700 -0.217 0.000 2.415 136 N HA 0.193 4.943 4.740 0.016 0.000 0.248 136 N C -2.281 173.150 175.510 -0.132 0.000 1.271 136 N CA -1.129 51.837 53.050 -0.141 0.000 0.913 136 N CB 0.353 38.764 38.487 -0.127 0.000 1.129 136 N HN 0.324 nan 8.380 nan 0.000 0.444 137 P HA 0.074 nan 4.420 nan 0.000 0.268 137 P C 0.615 177.861 177.300 -0.091 0.000 1.205 137 P CA 0.314 63.360 63.100 -0.089 0.000 0.771 137 P CB 0.420 32.078 31.700 -0.069 0.000 0.858 138 G N 1.285 110.030 108.800 -0.091 0.000 2.175 138 G HA2 -0.221 3.749 3.960 0.016 0.000 0.244 138 G HA3 -0.221 3.749 3.960 0.016 0.000 0.244 138 G C 0.401 175.239 174.900 -0.103 0.000 0.982 138 G CA 0.051 45.098 45.100 -0.088 0.000 0.641 138 G HN 0.616 nan 8.290 nan 0.000 0.527 139 S N 0.129 115.753 115.700 -0.127 0.000 2.589 139 S HA 0.677 5.157 4.470 0.016 0.000 0.265 139 S C 0.493 175.009 174.600 -0.141 0.000 1.342 139 S CA 0.581 58.692 58.200 -0.149 0.000 1.005 139 S CB 1.501 64.576 63.200 -0.208 0.000 0.909 139 S HN 1.750 nan 8.310 nan 0.000 0.555 140 A N 1.925 124.661 122.820 -0.140 0.000 2.455 140 A HA 0.709 5.038 4.320 0.016 0.000 0.300 140 A C -1.207 176.275 177.584 -0.170 0.000 1.040 140 A CA -0.716 51.240 52.037 -0.136 0.000 0.697 140 A CB 0.855 19.792 19.000 -0.105 0.000 1.265 140 A HN 0.691 nan 8.150 nan 0.000 0.407 141 L N 2.041 123.144 121.223 -0.200 0.000 2.334 141 L HA 0.780 5.130 4.340 0.016 0.000 0.276 141 L C -0.920 175.945 176.870 -0.008 0.000 1.014 141 L CA -0.944 53.728 54.840 -0.281 0.000 0.815 141 L CB 1.727 43.502 42.059 -0.473 0.000 1.268 141 L HN 0.683 nan 8.230 nan 0.000 0.428 142 L N 1.590 122.849 121.223 0.060 0.000 2.422 142 L HA 0.743 5.092 4.340 0.016 0.000 0.264 142 L C -0.516 176.334 176.870 -0.033 0.000 0.984 142 L CA 0.239 55.118 54.840 0.065 0.000 0.819 142 L CB 2.407 44.492 42.059 0.043 0.000 1.330 142 L HN 0.631 nan 8.230 nan 0.000 0.410 143 T N 3.614 118.035 114.554 -0.223 0.000 2.907 143 T HA 0.695 5.055 4.350 0.016 0.000 0.290 143 T C -1.752 172.875 174.700 -0.121 0.000 1.066 143 T CA -0.612 61.285 62.100 -0.337 0.000 1.012 143 T CB 0.949 69.238 68.868 -0.966 0.000 1.184 143 T HN 0.447 nan 8.240 nan 0.000 0.522 144 L N 2.852 124.041 121.223 -0.057 0.000 2.333 144 L HA 0.620 4.970 4.340 0.016 0.000 0.280 144 L C 0.299 177.183 176.870 0.023 0.000 1.004 144 L CA -0.303 54.534 54.840 -0.005 0.000 0.820 144 L CB 1.222 43.289 42.059 0.013 0.000 1.247 144 L HN 0.730 nan 8.230 nan 0.000 0.416 145 S N 2.908 118.631 115.700 0.040 0.000 2.823 145 S HA 0.780 5.260 4.470 0.016 0.000 0.316 145 S C -1.598 173.103 174.600 0.169 0.000 1.116 145 S CA -0.241 58.011 58.200 0.088 0.000 0.911 145 S CB 1.817 65.040 63.200 0.038 0.000 1.276 145 S HN 0.436 nan 8.310 nan 0.000 0.565 146 Y N 0.171 120.477 120.300 0.009 0.000 2.609 146 Y HA 0.429 4.996 4.550 0.028 0.000 0.336 146 Y C 0.139 176.017 175.900 -0.037 0.000 1.129 146 Y CA -0.897 57.179 58.100 -0.040 0.000 1.040 146 Y CB 0.948 39.343 38.460 -0.108 0.000 1.310 146 Y HN 0.523 nan 8.280 nan 0.000 0.460 147 L N 3.215 123.912 121.223 -0.877 0.000 2.187 147 L HA 0.051 4.400 4.340 0.016 0.000 0.213 147 L C 1.940 178.544 176.870 -0.444 0.000 1.100 147 L CA 2.641 57.142 54.840 -0.564 0.000 0.765 147 L CB -0.905 40.832 42.059 -0.537 0.000 0.904 147 L HN 1.006 nan 8.230 nan 0.000 0.437 148 G N -1.330 107.116 108.800 -0.590 0.000 2.501 148 G HA2 -0.223 3.747 3.960 0.016 0.000 0.220 148 G HA3 -0.223 3.747 3.960 0.016 0.000 0.220 148 G C 1.575 176.534 174.900 0.099 0.000 1.114 148 G CA 0.683 45.713 45.100 -0.117 0.000 0.757 148 G HN 0.618 nan 8.290 nan 0.000 0.559 149 A N 0.711 123.576 122.820 0.075 0.000 1.969 149 A HA 0.054 4.384 4.320 0.016 0.000 0.218 149 A C 2.118 179.731 177.584 0.049 0.000 1.169 149 A CA 1.700 53.787 52.037 0.083 0.000 0.635 149 A CB -0.137 18.908 19.000 0.075 0.000 0.810 149 A HN 0.466 nan 8.150 nan 0.000 0.445 150 E N -1.160 119.052 120.200 0.020 0.000 2.389 150 E HA 0.087 4.447 4.350 0.016 0.000 0.199 150 E C 0.133 176.740 176.600 0.012 0.000 0.978 150 E CA 0.018 56.434 56.400 0.027 0.000 0.912 150 E CB 0.343 30.068 29.700 0.043 0.000 0.907 150 E HN 0.362 nan 8.360 nan 0.000 0.494 151 R N 0.394 120.891 120.500 -0.005 0.000 2.837 151 R HA 0.623 4.973 4.340 0.016 0.000 0.271 151 R C -0.847 175.456 176.300 0.006 0.000 0.993 151 R CA -0.912 55.187 56.100 -0.002 0.000 0.931 151 R CB 1.434 31.731 30.300 -0.006 0.000 1.206 151 R HN -0.062 nan 8.270 nan 0.000 0.474 152 A N 2.674 125.500 122.820 0.011 0.000 2.354 152 A HA 0.482 4.812 4.320 0.016 0.000 0.281 152 A C 0.047 177.652 177.584 0.035 0.000 1.174 152 A CA -0.268 51.777 52.037 0.014 0.000 0.828 152 A CB -0.083 18.920 19.000 0.005 0.000 1.099 152 A HN 0.583 nan 8.150 nan 0.000 0.516 153 I N 4.387 124.996 120.570 0.065 0.000 2.433 153 I HA 0.318 4.498 4.170 0.016 0.000 0.292 153 I C -2.091 174.098 176.117 0.120 0.000 1.001 153 I CA -2.311 59.041 61.300 0.086 0.000 1.119 153 I CB 2.169 40.221 38.000 0.085 0.000 1.289 153 I HN 0.459 nan 8.210 nan 0.000 0.438 154 P HA 0.065 nan 4.420 nan 0.000 0.265 154 P C -0.012 177.371 177.300 0.139 0.000 1.187 154 P CA 0.344 63.505 63.100 0.102 0.000 0.766 154 P CB 0.318 32.059 31.700 0.069 0.000 0.820 155 N N -0.225 118.560 118.700 0.141 0.000 2.927 155 N HA -0.313 4.437 4.740 0.016 0.000 0.220 155 N C 0.981 176.603 175.510 0.186 0.000 0.845 155 N CA 1.706 54.843 53.050 0.146 0.000 1.089 155 N CB -1.913 36.650 38.487 0.126 0.000 0.994 155 N HN 0.512 nan 8.380 nan 0.000 0.616 156 Y N 2.373 122.719 120.300 0.078 0.000 2.274 156 Y HA -0.183 4.376 4.550 0.015 0.000 0.290 156 Y C 1.462 177.394 175.900 0.053 0.000 1.145 156 Y CA 2.141 60.285 58.100 0.073 0.000 1.203 156 Y CB -0.013 38.522 38.460 0.126 0.000 0.984 156 Y HN 0.178 nan 8.280 nan 0.000 0.533 157 N N -1.024 117.735 118.700 0.099 0.000 1.149 157 N HA -0.348 4.401 4.740 0.016 0.000 0.118 157 N C 1.088 176.579 175.510 -0.032 0.000 0.756 157 N CA 1.802 54.906 53.050 0.090 0.000 0.861 157 N CB -1.486 37.147 38.487 0.244 0.000 1.099 157 N HN 0.227 nan 8.380 nan 0.000 0.597 158 V N 1.100 121.087 119.914 0.123 0.000 2.867 158 V HA -0.130 4.000 4.120 0.016 0.000 0.260 158 V C 2.217 178.198 176.094 -0.189 0.000 1.099 158 V CA 1.633 63.980 62.300 0.080 0.000 1.122 158 V CB -0.412 31.535 31.823 0.207 0.000 0.708 158 V HN 0.361 nan 8.190 nan 0.000 0.490 159 M N -0.139 119.237 119.600 -0.374 0.000 2.229 159 M HA -0.050 4.440 4.480 0.016 0.000 0.264 159 M C 2.214 178.277 176.300 -0.396 0.000 1.063 159 M CA 1.691 56.649 55.300 -0.570 0.000 1.114 159 M CB -1.694 30.287 32.600 -1.032 0.000 1.387 159 M HN 0.471 nan 8.290 nan 0.000 0.420 160 G N 0.029 108.714 108.800 -0.192 0.000 2.418 160 G HA2 -0.145 3.825 3.960 0.016 0.000 0.217 160 G HA3 -0.145 3.825 3.960 0.016 0.000 0.217 160 G C 1.470 176.383 174.900 0.021 0.000 1.158 160 G CA 0.461 45.660 45.100 0.165 0.000 0.771 160 G HN 0.329 nan 8.290 nan 0.000 0.545 161 L N 1.288 122.477 121.223 -0.058 0.000 2.046 161 L HA 0.099 4.449 4.340 0.016 0.000 0.208 161 L C 3.250 180.015 176.870 -0.175 0.000 1.077 161 L CA 1.714 56.549 54.840 -0.008 0.000 0.747 161 L CB -0.708 41.438 42.059 0.144 0.000 0.896 161 L HN 0.263 nan 8.230 nan 0.000 0.432 162 A N -0.982 121.527 122.820 -0.519 0.000 1.930 162 A HA -0.154 4.176 4.320 0.016 0.000 0.217 162 A C 2.283 179.743 177.584 -0.206 0.000 1.175 162 A CA 1.294 52.924 52.037 -0.679 0.000 0.627 162 A CB -0.303 18.291 19.000 -0.677 0.000 0.815 162 A HN 0.213 nan 8.150 nan 0.000 0.443 163 K N 0.003 120.362 120.400 -0.068 0.000 2.148 163 K HA 0.043 4.372 4.320 0.016 0.000 0.204 163 K C 2.204 178.840 176.600 0.060 0.000 1.050 163 K CA 1.196 57.513 56.287 0.049 0.000 0.942 163 K CB -0.764 31.835 32.500 0.165 0.000 0.724 163 K HN 0.444 nan 8.250 nan 0.000 0.446 164 A N 1.039 123.893 122.820 0.057 0.000 1.902 164 A HA -0.171 4.159 4.320 0.016 0.000 0.217 164 A C 2.438 180.080 177.584 0.096 0.000 1.181 164 A CA 2.228 54.312 52.037 0.079 0.000 0.623 164 A CB -0.678 18.372 19.000 0.085 0.000 0.818 164 A HN 0.328 nan 8.150 nan 0.000 0.443 165 S N -0.731 115.027 115.700 0.097 0.000 2.368 165 S HA -0.152 4.328 4.470 0.016 0.000 0.225 165 S C 1.947 176.623 174.600 0.126 0.000 1.030 165 S CA 1.520 59.799 58.200 0.132 0.000 0.999 165 S CB -0.478 62.838 63.200 0.195 0.000 0.844 165 S HN 0.498 nan 8.310 nan 0.000 0.459 166 L N 1.898 123.181 121.223 0.099 0.000 2.012 166 L HA -0.051 4.299 4.340 0.016 0.000 0.210 166 L C 2.255 179.200 176.870 0.124 0.000 1.073 166 L CA 2.152 57.059 54.840 0.112 0.000 0.748 166 L CB -0.836 41.266 42.059 0.071 0.000 0.891 166 L HN 0.371 nan 8.230 nan 0.000 0.431 167 E N -0.470 119.790 120.200 0.101 0.000 2.110 167 E HA -0.209 4.151 4.350 0.016 0.000 0.193 167 E C 2.163 178.842 176.600 0.132 0.000 0.988 167 E CA 1.073 57.531 56.400 0.096 0.000 0.804 167 E CB -0.337 29.404 29.700 0.068 0.000 0.745 167 E HN 0.669 nan 8.360 nan 0.000 0.458 168 A N 1.740 124.655 122.820 0.158 0.000 1.933 168 A HA -0.224 4.106 4.320 0.016 0.000 0.218 168 A C 1.994 179.754 177.584 0.293 0.000 1.175 168 A CA 1.473 53.650 52.037 0.232 0.000 0.628 168 A CB -0.520 18.621 19.000 0.234 0.000 0.814 168 A HN 0.125 nan 8.150 nan 0.000 0.444 169 N N 0.368 119.204 118.700 0.226 0.000 2.104 169 N HA -0.139 4.611 4.740 0.016 0.000 0.190 169 N C 1.604 177.250 175.510 0.227 0.000 1.024 169 N CA 1.705 54.888 53.050 0.223 0.000 0.853 169 N CB -0.471 38.145 38.487 0.215 0.000 1.008 169 N HN 0.195 nan 8.380 nan 0.000 0.424 170 V N 1.184 121.241 119.914 0.238 0.000 2.332 170 V HA -0.221 3.909 4.120 0.016 0.000 0.248 170 V C 2.423 178.585 176.094 0.114 0.000 1.055 170 V CA 1.689 64.114 62.300 0.207 0.000 1.038 170 V CB -0.378 31.550 31.823 0.175 0.000 0.651 170 V HN 0.344 nan 8.190 nan 0.000 0.450 171 R N -1.482 119.079 120.500 0.102 0.000 2.066 171 R HA -0.122 4.228 4.340 0.016 0.000 0.232 171 R C 2.337 178.603 176.300 -0.057 0.000 1.131 171 R CA 1.758 57.858 56.100 0.001 0.000 0.955 171 R CB -0.457 29.819 30.300 -0.039 0.000 0.851 171 R HN 0.499 nan 8.270 nan 0.000 0.432 172 Y N 0.603 120.916 120.300 0.021 0.000 2.242 172 Y HA -0.137 4.422 4.550 0.015 0.000 0.291 172 Y C 2.401 178.290 175.900 -0.018 0.000 1.137 172 Y CA 1.369 59.474 58.100 0.008 0.000 1.181 172 Y CB -0.111 38.362 38.460 0.022 0.000 0.989 172 Y HN -0.007 nan 8.280 nan 0.000 0.527 173 M N -1.036 118.621 119.600 0.096 0.000 2.132 173 M HA -0.172 4.318 4.480 0.016 0.000 0.263 173 M C 2.513 178.785 176.300 -0.045 0.000 1.065 173 M CA 1.631 56.921 55.300 -0.017 0.000 1.122 173 M CB -0.407 32.119 32.600 -0.124 0.000 1.365 173 M HN 0.270 nan 8.290 nan 0.000 0.411 174 A N 0.364 123.163 122.820 -0.035 0.000 1.933 174 A HA -0.190 4.140 4.320 0.016 0.000 0.218 174 A C 1.874 179.425 177.584 -0.056 0.000 1.175 174 A CA 2.238 54.246 52.037 -0.049 0.000 0.628 174 A CB -0.915 18.062 19.000 -0.038 0.000 0.814 174 A HN 0.519 nan 8.150 nan 0.000 0.444 175 N N -0.116 118.547 118.700 -0.062 0.000 2.171 175 N HA 0.002 4.752 4.740 0.016 0.000 0.184 175 N C 1.704 177.189 175.510 -0.042 0.000 1.021 175 N CA 1.604 54.612 53.050 -0.069 0.000 0.854 175 N CB -0.299 38.119 38.487 -0.115 0.000 0.994 175 N HN 0.335 nan 8.380 nan 0.000 0.426 176 A N 0.046 122.852 122.820 -0.023 0.000 1.929 176 A HA 0.006 4.336 4.320 0.016 0.000 0.216 176 A C 1.998 179.560 177.584 -0.036 0.000 1.176 176 A CA 1.131 53.160 52.037 -0.015 0.000 0.628 176 A CB -0.312 18.692 19.000 0.007 0.000 0.816 176 A HN 0.366 nan 8.150 nan 0.000 0.444 177 M N -0.734 118.833 119.600 -0.055 0.000 2.441 177 M HA 0.120 4.610 4.480 0.016 0.000 0.244 177 M C 2.026 178.284 176.300 -0.071 0.000 1.122 177 M CA 0.545 55.802 55.300 -0.071 0.000 1.041 177 M CB 0.076 32.617 32.600 -0.100 0.000 1.438 177 M HN 0.438 nan 8.290 nan 0.000 0.484 178 G N 2.239 111.001 108.800 -0.063 0.000 2.440 178 G HA2 -0.159 3.811 3.960 0.016 0.000 0.218 178 G HA3 -0.159 3.811 3.960 0.016 0.000 0.218 178 G C -0.955 173.912 174.900 -0.055 0.000 1.154 178 G CA 0.665 45.728 45.100 -0.061 0.000 0.767 178 G HN 0.338 nan 8.290 nan 0.000 0.552 179 P HA -0.039 nan 4.420 nan 0.000 0.220 179 P C 1.556 178.829 177.300 -0.046 0.000 1.148 179 P CA 1.305 64.380 63.100 -0.042 0.000 0.803 179 P CB -0.007 31.672 31.700 -0.035 0.000 0.782 180 E N -0.794 119.374 120.200 -0.053 0.000 2.489 180 E HA 0.127 4.486 4.350 0.016 0.000 0.193 180 E C 0.785 177.344 176.600 -0.067 0.000 1.057 180 E CA 0.619 56.984 56.400 -0.058 0.000 0.866 180 E CB -0.729 28.933 29.700 -0.062 0.000 0.916 180 E HN 0.156 nan 8.360 nan 0.000 0.500 181 G N 0.458 109.217 108.800 -0.069 0.000 2.131 181 G HA2 -0.209 3.761 3.960 0.016 0.000 0.201 181 G HA3 -0.209 3.761 3.960 0.016 0.000 0.201 181 G C -0.118 174.728 174.900 -0.091 0.000 1.000 181 G CA 0.057 45.112 45.100 -0.075 0.000 0.680 181 G HN 0.191 nan 8.290 nan 0.000 0.514 182 V N 0.672 120.527 119.914 -0.098 0.000 2.459 182 V HA 0.682 4.812 4.120 0.016 0.000 0.295 182 V C 0.632 176.661 176.094 -0.109 0.000 1.029 182 V CA -0.867 61.362 62.300 -0.118 0.000 0.874 182 V CB 1.646 33.386 31.823 -0.138 0.000 0.985 182 V HN 0.397 nan 8.190 nan 0.000 0.438 183 R N 2.583 123.015 120.500 -0.112 0.000 2.720 183 R HA 0.882 5.232 4.340 0.016 0.000 0.272 183 R C -1.523 174.718 176.300 -0.098 0.000 0.991 183 R CA -0.762 55.280 56.100 -0.096 0.000 1.010 183 R CB 2.240 32.484 30.300 -0.094 0.000 1.141 183 R HN 0.494 nan 8.270 nan 0.000 0.494 184 V N 2.306 122.181 119.914 -0.064 0.000 2.612 184 V HA 0.412 4.542 4.120 0.016 0.000 0.301 184 V C -0.772 175.340 176.094 0.030 0.000 1.059 184 V CA -0.930 61.357 62.300 -0.022 0.000 0.886 184 V CB 1.826 33.625 31.823 -0.039 0.000 1.007 184 V HN 0.806 nan 8.190 nan 0.000 0.426 185 N N 1.763 120.500 118.700 0.061 0.000 2.774 185 N HA 0.887 5.637 4.740 0.016 0.000 0.264 185 N C -0.833 174.704 175.510 0.044 0.000 1.415 185 N CA -0.408 52.668 53.050 0.044 0.000 0.815 185 N CB 2.699 41.193 38.487 0.010 0.000 1.514 185 N HN 0.826 nan 8.380 nan 0.000 0.523 186 A N 0.262 123.090 122.820 0.013 0.000 2.469 186 A HA 0.776 5.106 4.320 0.016 0.000 0.299 186 A C -1.108 176.465 177.584 -0.019 0.000 1.098 186 A CA -0.535 51.490 52.037 -0.019 0.000 0.737 186 A CB 1.115 20.094 19.000 -0.035 0.000 1.312 186 A HN 0.544 nan 8.150 nan 0.000 0.414 187 I N 1.192 121.753 120.570 -0.016 0.000 2.362 187 I HA 0.293 4.473 4.170 0.016 0.000 0.289 187 I C 0.424 176.523 176.117 -0.029 0.000 0.994 187 I CA -0.296 60.997 61.300 -0.011 0.000 1.158 187 I CB 2.014 40.032 38.000 0.030 0.000 1.315 187 I HN 0.535 nan 8.210 nan 0.000 0.451 188 S N 6.099 121.742 115.700 -0.094 0.000 2.473 188 S HA 0.575 5.055 4.470 0.016 0.000 0.312 188 S C 0.079 174.696 174.600 0.029 0.000 1.087 188 S CA -0.613 57.539 58.200 -0.080 0.000 1.077 188 S CB -0.010 63.026 63.200 -0.274 0.000 1.065 188 S HN 0.635 nan 8.310 nan 0.000 0.510 189 A N 4.107 126.985 122.820 0.097 0.000 2.302 189 A HA 0.747 5.077 4.320 0.016 0.000 0.285 189 A C 0.881 178.574 177.584 0.180 0.000 1.105 189 A CA -0.250 51.859 52.037 0.119 0.000 0.816 189 A CB 0.246 19.305 19.000 0.098 0.000 1.067 189 A HN 0.882 nan 8.150 nan 0.000 0.489 190 G N 0.392 109.270 108.800 0.130 0.000 2.616 190 G HA2 0.517 4.487 3.960 0.016 0.000 0.268 190 G HA3 0.517 4.487 3.960 0.016 0.000 0.268 190 G C -2.501 172.466 174.900 0.112 0.000 1.213 190 G CA -1.164 44.003 45.100 0.113 0.000 0.926 190 G HN 0.596 nan 8.290 nan 0.000 0.523 191 P HA 0.294 nan 4.420 nan 0.000 0.271 191 P C -0.657 176.718 177.300 0.124 0.000 1.216 191 P CA 0.317 63.459 63.100 0.069 0.000 0.771 191 P CB 0.940 32.566 31.700 -0.124 0.000 0.864 192 I N 2.005 122.727 120.570 0.254 0.000 2.607 192 I HA 0.322 4.502 4.170 0.016 0.000 0.290 192 I C 0.617 176.874 176.117 0.234 0.000 1.129 192 I CA -1.066 60.349 61.300 0.193 0.000 1.042 192 I CB 2.823 40.876 38.000 0.090 0.000 1.242 192 I HN 0.183 nan 8.210 nan 0.000 0.421 193 R N 4.575 125.200 120.500 0.208 0.000 2.435 193 R HA 0.209 4.559 4.340 0.016 0.000 0.325 193 R C -0.209 176.059 176.300 -0.053 0.000 1.149 193 R CA 0.289 56.443 56.100 0.090 0.000 0.995 193 R CB 0.105 30.484 30.300 0.131 0.000 1.008 193 R HN 0.811 nan 8.270 nan 0.000 0.470 194 T N -0.459 113.995 114.554 -0.167 0.000 2.807 194 T HA 0.265 4.625 4.350 0.016 0.000 0.277 194 T C 1.414 176.020 174.700 -0.157 0.000 1.006 194 T CA -1.014 61.007 62.100 -0.132 0.000 1.006 194 T CB 0.908 69.709 68.868 -0.111 0.000 1.274 194 T HN 0.393 nan 8.240 nan 0.000 0.569 195 L N 0.474 121.632 121.223 -0.108 0.000 2.012 195 L HA -0.020 4.330 4.340 0.016 0.000 0.210 195 L C 3.158 179.963 176.870 -0.109 0.000 1.073 195 L CA 1.903 56.688 54.840 -0.091 0.000 0.748 195 L CB -0.855 41.172 42.059 -0.054 0.000 0.891 195 L HN 0.948 nan 8.230 nan 0.000 0.431 196 A N -0.484 122.272 122.820 -0.106 0.000 2.015 196 A HA -0.100 4.230 4.320 0.016 0.000 0.219 196 A C 2.469 179.934 177.584 -0.198 0.000 1.163 196 A CA 1.365 53.342 52.037 -0.101 0.000 0.646 196 A CB -0.600 18.366 19.000 -0.057 0.000 0.806 196 A HN 0.428 nan 8.150 nan 0.000 0.448 197 A N -0.172 122.437 122.820 -0.352 0.000 1.940 197 A HA -0.096 4.234 4.320 0.016 0.000 0.219 197 A C 2.273 179.476 177.584 -0.636 0.000 1.176 197 A CA 1.931 53.527 52.037 -0.735 0.000 0.631 197 A CB -0.800 17.478 19.000 -1.203 0.000 0.814 197 A HN 0.455 nan 8.150 nan 0.000 0.446 198 S N -0.517 114.971 115.700 -0.354 0.000 2.547 198 S HA 0.015 4.495 4.470 0.016 0.000 0.235 198 S C 1.655 176.199 174.600 -0.093 0.000 0.980 198 S CA 0.750 58.845 58.200 -0.175 0.000 0.941 198 S CB -0.225 62.912 63.200 -0.105 0.000 0.763 198 S HN 0.767 nan 8.310 nan 0.000 0.532 199 G N 0.506 109.247 108.800 -0.098 0.000 3.042 199 G HA2 0.215 4.185 3.960 0.016 0.000 0.212 199 G HA3 0.215 4.185 3.960 0.016 0.000 0.212 199 G C 0.288 175.175 174.900 -0.022 0.000 1.166 199 G CA -0.182 44.891 45.100 -0.046 0.000 0.767 199 G HN 0.311 nan 8.290 nan 0.000 0.546 200 I N 1.462 122.025 120.570 -0.011 0.000 2.325 200 I HA 0.209 4.389 4.170 0.016 0.000 0.291 200 I C 0.418 176.605 176.117 0.117 0.000 1.019 200 I CA -1.090 60.258 61.300 0.080 0.000 1.302 200 I CB 1.187 39.286 38.000 0.165 0.000 1.401 200 I HN -0.033 nan 8.210 nan 0.000 0.485 201 K N 6.399 126.857 120.400 0.097 0.000 2.472 201 K HA -0.075 4.255 4.320 0.016 0.000 0.280 201 K C -0.367 176.298 176.600 0.109 0.000 1.028 201 K CA 0.311 56.651 56.287 0.089 0.000 1.045 201 K CB 0.262 32.804 32.500 0.070 0.000 0.902 201 K HN 0.533 nan 8.250 nan 0.000 0.478 202 D N 3.544 124.004 120.400 0.100 0.000 2.697 202 D HA -0.247 4.403 4.640 0.016 0.000 0.238 202 D C 0.250 176.611 176.300 0.101 0.000 1.152 202 D CA 0.780 54.831 54.000 0.085 0.000 0.666 202 D CB -1.458 39.370 40.800 0.048 0.000 1.037 202 D HN 0.590 nan 8.370 nan 0.000 0.423 203 F N 0.437 120.388 119.950 0.003 0.000 2.325 203 F HA 0.003 4.539 4.527 0.015 0.000 0.299 203 F C 2.316 178.110 175.800 -0.009 0.000 1.090 203 F CA 1.109 59.103 58.000 -0.011 0.000 1.392 203 F CB 0.090 39.077 39.000 -0.022 0.000 1.053 203 F HN 0.037 nan 8.300 nan 0.000 0.521 204 R N 0.573 121.098 120.500 0.041 0.000 2.115 204 R HA -0.131 4.218 4.340 0.016 0.000 0.230 204 R C 2.003 178.244 176.300 -0.098 0.000 1.111 204 R CA 1.431 57.513 56.100 -0.031 0.000 0.976 204 R CB -0.067 30.261 30.300 0.047 0.000 0.870 204 R HN 0.271 nan 8.270 nan 0.000 0.445 205 K N -0.397 119.957 120.400 -0.076 0.000 2.116 205 K HA -0.024 4.306 4.320 0.016 0.000 0.203 205 K C 2.064 178.612 176.600 -0.088 0.000 1.052 205 K CA 1.071 57.324 56.287 -0.057 0.000 0.952 205 K CB -0.007 32.475 32.500 -0.030 0.000 0.729 205 K HN 0.099 nan 8.250 nan 0.000 0.446 206 M N 0.569 120.064 119.600 -0.174 0.000 2.115 206 M HA -0.250 4.240 4.480 0.016 0.000 0.258 206 M C 2.021 178.174 176.300 -0.246 0.000 1.071 206 M CA 1.586 56.757 55.300 -0.215 0.000 1.100 206 M CB -0.320 32.068 32.600 -0.353 0.000 1.292 206 M HN 0.069 nan 8.290 nan 0.000 0.415 207 L N 0.088 121.058 121.223 -0.422 0.000 1.978 207 L HA -0.248 4.101 4.340 0.016 0.000 0.218 207 L C 2.568 179.349 176.870 -0.148 0.000 1.075 207 L CA 2.463 57.111 54.840 -0.321 0.000 0.767 207 L CB -1.124 40.726 42.059 -0.348 0.000 0.890 207 L HN 0.366 nan 8.230 nan 0.000 0.434 208 A N -1.768 120.997 122.820 -0.092 0.000 1.883 208 A HA -0.338 3.992 4.320 0.016 0.000 0.217 208 A C 2.276 179.866 177.584 0.010 0.000 1.186 208 A CA 2.084 54.104 52.037 -0.028 0.000 0.624 208 A CB -1.027 17.970 19.000 -0.006 0.000 0.822 208 A HN 0.698 nan 8.150 nan 0.000 0.444 209 H N -0.603 118.433 119.070 -0.056 0.000 2.293 209 H HA -0.166 4.399 4.556 0.014 0.000 0.300 209 H C 2.095 177.437 175.328 0.025 0.000 1.082 209 H CA 2.204 58.248 56.048 -0.007 0.000 1.308 209 H CB -0.795 28.966 29.762 -0.002 0.000 1.375 209 H HN 0.429 nan 8.280 nan 0.000 0.495 210 C N 0.757 119.996 119.300 -0.103 0.000 2.401 210 C HA -0.155 4.315 4.460 0.016 0.000 0.276 210 C C 2.664 177.604 174.990 -0.083 0.000 1.233 210 C CA 1.465 60.376 59.018 -0.179 0.000 1.753 210 C CB -0.904 26.627 27.740 -0.348 0.000 2.029 210 C HN 0.783 nan 8.230 nan 0.000 0.478 211 E N 0.958 121.111 120.200 -0.077 0.000 2.118 211 E HA -0.210 4.150 4.350 0.016 0.000 0.195 211 E C 2.145 178.721 176.600 -0.040 0.000 0.992 211 E CA 1.433 57.807 56.400 -0.043 0.000 0.804 211 E CB -0.172 29.506 29.700 -0.037 0.000 0.741 211 E HN 0.620 nan 8.360 nan 0.000 0.458 212 A N 0.590 123.370 122.820 -0.067 0.000 1.968 212 A HA -0.085 4.245 4.320 0.016 0.000 0.217 212 A C 2.186 179.723 177.584 -0.078 0.000 1.169 212 A CA 1.507 53.505 52.037 -0.065 0.000 0.638 212 A CB -0.205 18.757 19.000 -0.064 0.000 0.812 212 A HN 0.345 nan 8.150 nan 0.000 0.446 213 V N -4.021 115.824 119.914 -0.114 0.000 3.528 213 V HA 0.212 4.342 4.120 0.016 0.000 0.294 213 V C 0.570 176.645 176.094 -0.032 0.000 1.404 213 V CA 0.292 62.533 62.300 -0.098 0.000 1.065 213 V CB -0.688 31.023 31.823 -0.185 0.000 0.904 213 V HN 0.169 nan 8.190 nan 0.000 0.435 214 T N 3.773 118.359 114.554 0.054 0.000 2.901 214 T HA 0.254 4.614 4.350 0.016 0.000 0.301 214 T C -1.406 173.306 174.700 0.019 0.000 1.012 214 T CA -0.095 62.060 62.100 0.092 0.000 1.135 214 T CB 1.402 70.341 68.868 0.119 0.000 0.936 214 T HN 0.272 nan 8.240 nan 0.000 0.539 215 P HA -0.112 nan 4.420 nan 0.000 0.216 215 P C 1.452 178.750 177.300 -0.003 0.000 1.153 215 P CA 1.041 64.133 63.100 -0.013 0.000 0.858 215 P CB -0.176 31.513 31.700 -0.020 0.000 0.789 216 I N -5.391 115.184 120.570 0.008 0.000 3.444 216 I HA 0.147 4.327 4.170 0.016 0.000 0.287 216 I C 0.051 176.172 176.117 0.006 0.000 1.302 216 I CA 0.205 61.509 61.300 0.007 0.000 1.368 216 I CB -0.466 37.541 38.000 0.012 0.000 1.048 216 I HN -0.219 nan 8.210 nan 0.000 0.487 217 R N 2.181 122.684 120.500 0.006 0.000 3.525 217 R HA -0.180 4.170 4.340 0.016 0.000 0.276 217 R C -0.523 175.778 176.300 0.000 0.000 1.116 217 R CA 1.210 57.310 56.100 -0.000 0.000 0.745 217 R CB -2.086 28.211 30.300 -0.005 0.000 1.185 217 R HN 0.867 nan 8.270 nan 0.000 0.454 218 R N -2.925 117.578 120.500 0.005 0.000 2.692 218 R HA 0.450 4.800 4.340 0.016 0.000 0.269 218 R C -0.511 175.791 176.300 0.004 0.000 1.030 218 R CA -0.614 55.487 56.100 0.003 0.000 0.882 218 R CB 0.811 31.114 30.300 0.007 0.000 1.250 218 R HN 0.006 nan 8.270 nan 0.000 0.465 219 T N -0.908 113.644 114.554 -0.004 0.000 2.899 219 T HA 0.453 4.813 4.350 0.016 0.000 0.284 219 T C 0.919 175.627 174.700 0.014 0.000 1.004 219 T CA -0.479 61.618 62.100 -0.006 0.000 1.043 219 T CB 1.302 70.155 68.868 -0.024 0.000 1.013 219 T HN 0.678 nan 8.240 nan 0.000 0.518 220 V N 0.141 120.069 119.914 0.024 0.000 3.133 220 V HA 0.715 4.845 4.120 0.016 0.000 0.305 220 V C 0.493 176.611 176.094 0.040 0.000 1.084 220 V CA -0.475 61.847 62.300 0.036 0.000 1.089 220 V CB 0.510 32.361 31.823 0.047 0.000 1.073 220 V HN 1.284 nan 8.190 nan 0.000 0.477 221 T N 0.156 114.736 114.554 0.042 0.000 2.948 221 T HA 0.541 4.901 4.350 0.016 0.000 0.285 221 T C 1.129 175.861 174.700 0.053 0.000 1.019 221 T CA -0.107 62.020 62.100 0.045 0.000 1.013 221 T CB 1.414 70.307 68.868 0.041 0.000 1.117 221 T HN 1.086 nan 8.240 nan 0.000 0.533 222 I N -1.672 118.932 120.570 0.056 0.000 2.614 222 I HA 0.030 4.210 4.170 0.016 0.000 0.258 222 I C 1.731 177.889 176.117 0.069 0.000 1.189 222 I CA 1.035 62.375 61.300 0.066 0.000 1.462 222 I CB -0.582 37.464 38.000 0.076 0.000 1.092 222 I HN 0.477 nan 8.210 nan 0.000 0.442 223 E N 1.825 122.063 120.200 0.063 0.000 2.107 223 E HA -0.150 4.210 4.350 0.016 0.000 0.191 223 E C 1.782 178.418 176.600 0.060 0.000 0.982 223 E CA 1.326 57.762 56.400 0.060 0.000 0.809 223 E CB -0.253 29.479 29.700 0.053 0.000 0.756 223 E HN 0.532 nan 8.360 nan 0.000 0.459 224 D N -0.106 120.327 120.400 0.055 0.000 2.117 224 D HA -0.100 4.550 4.640 0.016 0.000 0.198 224 D C 1.988 178.327 176.300 0.065 0.000 0.982 224 D CA 0.866 54.898 54.000 0.054 0.000 0.828 224 D CB -0.172 40.656 40.800 0.047 0.000 0.967 224 D HN 0.033 nan 8.370 nan 0.000 0.464 225 V N 1.162 121.117 119.914 0.068 0.000 2.358 225 V HA -0.136 3.994 4.120 0.016 0.000 0.246 225 V C 2.557 178.702 176.094 0.086 0.000 1.047 225 V CA 1.961 64.306 62.300 0.074 0.000 1.035 225 V CB -0.928 30.936 31.823 0.069 0.000 0.658 225 V HN 0.226 nan 8.190 nan 0.000 0.452 226 G N 0.155 109.004 108.800 0.082 0.000 2.418 226 G HA2 -0.266 3.704 3.960 0.016 0.000 0.217 226 G HA3 -0.266 3.704 3.960 0.016 0.000 0.217 226 G C 1.452 176.419 174.900 0.112 0.000 1.158 226 G CA 0.892 46.044 45.100 0.087 0.000 0.771 226 G HN 0.503 nan 8.290 nan 0.000 0.545 227 N N 0.732 119.501 118.700 0.115 0.000 2.120 227 N HA -0.061 4.689 4.740 0.016 0.000 0.188 227 N C 2.508 178.140 175.510 0.203 0.000 1.024 227 N CA 1.187 54.332 53.050 0.158 0.000 0.852 227 N CB -0.333 38.227 38.487 0.121 0.000 1.003 227 N HN 0.192 nan 8.380 nan 0.000 0.424 228 S N 0.595 116.389 115.700 0.156 0.000 2.383 228 S HA 0.006 4.486 4.470 0.016 0.000 0.227 228 S C 2.028 176.773 174.600 0.241 0.000 1.026 228 S CA 0.962 59.276 58.200 0.190 0.000 0.981 228 S CB -0.146 63.129 63.200 0.124 0.000 0.818 228 S HN 0.482 nan 8.310 nan 0.000 0.472 229 A N 1.496 124.421 122.820 0.175 0.000 1.902 229 A HA 0.120 4.450 4.320 0.016 0.000 0.217 229 A C 2.336 180.022 177.584 0.170 0.000 1.181 229 A CA 1.671 53.795 52.037 0.144 0.000 0.623 229 A CB -1.060 18.005 19.000 0.109 0.000 0.818 229 A HN 0.508 nan 8.150 nan 0.000 0.443 230 A N -0.872 122.080 122.820 0.220 0.000 1.883 230 A HA -0.074 4.256 4.320 0.016 0.000 0.217 230 A C 2.056 179.910 177.584 0.450 0.000 1.186 230 A CA 1.722 53.929 52.037 0.284 0.000 0.624 230 A CB -0.790 18.358 19.000 0.248 0.000 0.822 230 A HN 0.767 nan 8.150 nan 0.000 0.444 231 F N 0.677 120.794 119.950 0.278 0.000 2.095 231 F HA -0.145 4.389 4.527 0.013 0.000 0.298 231 F C 1.812 177.637 175.800 0.042 0.000 1.104 231 F CA 1.835 59.876 58.000 0.068 0.000 1.232 231 F CB -0.396 38.583 39.000 -0.036 0.000 0.987 231 F HN 0.128 nan 8.300 nan 0.000 0.475 232 L N -0.745 120.417 121.223 -0.103 0.000 2.275 232 L HA -0.209 4.141 4.340 0.016 0.000 0.215 232 L C 1.891 178.667 176.870 -0.156 0.000 1.119 232 L CA 0.614 55.319 54.840 -0.226 0.000 0.790 232 L CB -0.679 41.369 42.059 -0.018 0.000 0.919 232 L HN 0.277 nan 8.230 nan 0.000 0.443 233 C N -0.849 118.421 119.300 -0.050 0.000 2.754 233 C HA 0.146 4.616 4.460 0.016 0.000 0.276 233 C C 1.590 176.564 174.990 -0.027 0.000 1.264 233 C CA -0.461 58.538 59.018 -0.031 0.000 1.700 233 C CB -1.072 26.684 27.740 0.026 0.000 1.885 233 C HN 0.507 nan 8.230 nan 0.000 0.607 234 S N 0.135 115.809 115.700 -0.043 0.000 2.690 234 S HA 0.325 4.805 4.470 0.016 0.000 0.291 234 S C 0.281 174.823 174.600 -0.096 0.000 1.138 234 S CA -0.277 57.932 58.200 0.014 0.000 1.013 234 S CB 0.894 64.220 63.200 0.209 0.000 1.053 234 S HN 0.253 nan 8.310 nan 0.000 0.539 235 D N 0.829 121.200 120.400 -0.048 0.000 2.378 235 D HA 0.018 4.668 4.640 0.016 0.000 0.222 235 D C 1.572 177.805 176.300 -0.112 0.000 0.980 235 D CA 0.507 54.460 54.000 -0.079 0.000 0.907 235 D CB -0.351 40.425 40.800 -0.040 0.000 0.899 235 D HN 0.497 nan 8.370 nan 0.000 0.527 236 L N 0.611 121.744 121.223 -0.149 0.000 2.275 236 L HA -0.095 4.255 4.340 0.016 0.000 0.215 236 L C 1.770 178.499 176.870 -0.235 0.000 1.119 236 L CA 0.952 55.709 54.840 -0.139 0.000 0.790 236 L CB -0.331 41.662 42.059 -0.111 0.000 0.919 236 L HN 0.008 nan 8.230 nan 0.000 0.443 237 S N -1.011 114.381 115.700 -0.514 0.000 2.573 237 S HA 0.333 4.813 4.470 0.016 0.000 0.244 237 S C 1.597 176.039 174.600 -0.262 0.000 0.984 237 S CA 0.072 57.934 58.200 -0.564 0.000 1.001 237 S CB 0.544 63.137 63.200 -1.011 0.000 0.788 237 S HN 0.218 nan 8.310 nan 0.000 0.456 238 A N 1.671 124.391 122.820 -0.167 0.000 2.024 238 A HA 0.144 4.474 4.320 0.016 0.000 0.220 238 A C 2.068 179.604 177.584 -0.080 0.000 1.164 238 A CA 1.399 53.370 52.037 -0.109 0.000 0.643 238 A CB -1.219 17.734 19.000 -0.079 0.000 0.806 238 A HN 0.731 nan 8.150 nan 0.000 0.451 239 G N -1.114 107.650 108.800 -0.061 0.000 2.920 239 G HA2 0.358 4.328 3.960 0.016 0.000 0.208 239 G HA3 0.358 4.328 3.960 0.016 0.000 0.208 239 G C 0.346 175.227 174.900 -0.033 0.000 1.159 239 G CA -0.030 45.049 45.100 -0.036 0.000 0.784 239 G HN 0.428 nan 8.290 nan 0.000 0.535 240 I N 0.736 121.274 120.570 -0.053 0.000 2.389 240 I HA 0.468 4.648 4.170 0.016 0.000 0.288 240 I C -0.582 175.505 176.117 -0.050 0.000 0.999 240 I CA -0.430 60.848 61.300 -0.037 0.000 1.129 240 I CB 2.086 40.070 38.000 -0.027 0.000 1.288 240 I HN -0.070 nan 8.210 nan 0.000 0.444 241 S N 3.346 119.026 115.700 -0.033 0.000 2.533 241 S HA 0.650 5.130 4.470 0.016 0.000 0.271 241 S C 0.314 174.901 174.600 -0.021 0.000 1.143 241 S CA 0.269 58.447 58.200 -0.035 0.000 0.891 241 S CB 1.721 64.892 63.200 -0.047 0.000 1.105 241 S HN 1.077 nan 8.310 nan 0.000 0.468 242 G N 2.124 110.916 108.800 -0.013 0.000 2.153 242 G HA2 -0.204 3.766 3.960 0.016 0.000 0.252 242 G HA3 -0.204 3.766 3.960 0.016 0.000 0.252 242 G C -0.229 174.677 174.900 0.009 0.000 0.994 242 G CA 0.777 45.875 45.100 -0.002 0.000 0.698 242 G HN 0.751 nan 8.290 nan 0.000 0.521 243 E N -0.449 119.758 120.200 0.013 0.000 2.214 243 E HA 0.621 4.981 4.350 0.016 0.000 0.274 243 E C -0.005 176.602 176.600 0.011 0.000 0.977 243 E CA -0.660 55.751 56.400 0.018 0.000 0.827 243 E CB 1.643 31.358 29.700 0.025 0.000 1.130 243 E HN 0.273 nan 8.360 nan 0.000 0.394 244 V N 4.836 124.747 119.914 -0.004 0.000 2.311 244 V HA 0.256 4.386 4.120 0.016 0.000 0.275 244 V C -0.564 175.462 176.094 -0.113 0.000 1.022 244 V CA -0.828 61.431 62.300 -0.069 0.000 0.830 244 V CB 1.258 33.019 31.823 -0.103 0.000 1.012 244 V HN 0.513 nan 8.190 nan 0.000 0.452 245 V N 5.193 125.060 119.914 -0.078 0.000 2.385 245 V HA 0.263 4.393 4.120 0.016 0.000 0.269 245 V C 0.041 176.087 176.094 -0.079 0.000 1.043 245 V CA -0.615 61.676 62.300 -0.015 0.000 0.906 245 V CB 0.519 32.377 31.823 0.058 0.000 0.995 245 V HN 0.837 nan 8.190 nan 0.000 0.467 246 H N 3.120 122.214 119.070 0.040 0.000 2.800 246 H HA 0.340 4.898 4.556 0.004 0.000 0.291 246 H C 0.014 175.368 175.328 0.044 0.000 1.076 246 H CA -0.131 55.941 56.048 0.040 0.000 1.452 246 H CB 0.954 30.735 29.762 0.032 0.000 1.461 246 H HN 0.395 nan 8.280 nan 0.000 0.488 247 V N 4.323 124.310 119.914 0.122 0.000 2.294 247 V HA 0.076 4.206 4.120 0.016 0.000 0.258 247 V C -0.028 176.126 176.094 0.101 0.000 1.080 247 V CA -0.349 62.009 62.300 0.096 0.000 1.128 247 V CB 0.071 31.938 31.823 0.074 0.000 1.323 247 V HN 0.886 nan 8.190 nan 0.000 0.498 248 D N 0.579 121.052 120.400 0.122 0.000 2.582 248 D HA 0.200 4.850 4.640 0.016 0.000 0.246 248 D C 1.312 177.678 176.300 0.109 0.000 1.334 248 D CA 0.254 54.323 54.000 0.115 0.000 0.805 248 D CB 0.622 41.513 40.800 0.151 0.000 1.087 248 D HN 0.477 nan 8.370 nan 0.000 0.499 249 G N 0.238 109.089 108.800 0.084 0.000 2.168 249 G HA2 -0.102 3.867 3.960 0.016 0.000 0.257 249 G HA3 -0.102 3.867 3.960 0.016 0.000 0.257 249 G C 1.223 176.163 174.900 0.066 0.000 0.997 249 G CA 0.591 45.730 45.100 0.066 0.000 0.708 249 G HN 1.459 nan 8.290 nan 0.000 0.520 250 G N -1.654 107.189 108.800 0.071 0.000 2.157 250 G HA2 -0.200 3.770 3.960 0.016 0.000 0.248 250 G HA3 -0.200 3.770 3.960 0.016 0.000 0.248 250 G C 0.987 175.909 174.900 0.036 0.000 0.979 250 G CA 1.031 46.150 45.100 0.032 0.000 0.650 250 G HN 1.510 nan 8.290 nan 0.000 0.529 251 F N 2.769 122.695 119.950 -0.039 0.000 2.091 251 F HA -0.127 4.408 4.527 0.013 0.000 0.299 251 F C 2.696 178.456 175.800 -0.067 0.000 1.103 251 F CA 2.864 60.834 58.000 -0.050 0.000 1.228 251 F CB -0.204 38.775 39.000 -0.034 0.000 0.984 251 F HN 0.464 nan 8.300 nan 0.000 0.477 252 S N 0.335 116.057 115.700 0.036 0.000 2.481 252 S HA -0.121 4.358 4.470 0.016 0.000 0.231 252 S C 1.539 176.016 174.600 -0.205 0.000 0.996 252 S CA 0.907 59.046 58.200 -0.101 0.000 0.942 252 S CB -1.172 61.975 63.200 -0.088 0.000 0.768 252 S HN 0.517 nan 8.310 nan 0.000 0.520 253 I N -0.514 119.941 120.570 -0.192 0.000 3.793 253 I HA 0.589 4.769 4.170 0.016 0.000 0.315 253 I C 0.670 176.688 176.117 -0.164 0.000 1.275 253 I CA -0.866 60.335 61.300 -0.166 0.000 1.214 253 I CB -0.445 37.475 38.000 -0.133 0.000 1.018 253 I HN 0.308 nan 8.210 nan 0.000 0.439 254 A N 1.030 123.715 122.820 -0.224 0.000 2.322 254 A HA 0.963 5.293 4.320 0.016 0.000 0.327 254 A C -0.439 177.001 177.584 -0.240 0.000 1.134 254 A CA -0.126 51.785 52.037 -0.210 0.000 0.831 254 A CB 1.117 19.990 19.000 -0.212 0.000 1.288 254 A HN 0.486 nan 8.150 nan 0.000 0.472 255 A N 0.546 123.265 122.820 -0.169 0.000 2.488 255 A HA 0.650 4.980 4.320 0.016 0.000 0.298 255 A C -0.026 177.501 177.584 -0.095 0.000 1.044 255 A CA -0.142 51.812 52.037 -0.139 0.000 0.693 255 A CB 0.351 19.289 19.000 -0.102 0.000 1.272 255 A HN 1.652 nan 8.150 nan 0.000 0.402 256 M N 0.956 120.512 119.600 -0.072 0.000 2.732 256 M HA -0.226 4.263 4.480 0.016 0.000 0.207 256 M C 0.655 176.931 176.300 -0.039 0.000 0.513 256 M CA 0.906 56.183 55.300 -0.038 0.000 0.652 256 M CB -1.937 30.645 32.600 -0.030 0.000 2.410 256 M HN 0.943 nan 8.290 nan 0.000 0.660 257 N N 0.745 119.409 118.700 -0.060 0.000 2.364 257 N HA -0.137 4.613 4.740 0.016 0.000 0.183 257 N C 1.181 176.675 175.510 -0.028 0.000 1.022 257 N CA 1.255 54.272 53.050 -0.055 0.000 0.883 257 N CB 0.018 38.456 38.487 -0.081 0.000 0.965 257 N HN 0.577 nan 8.380 nan 0.000 0.438 258 E N 0.454 120.651 120.200 -0.005 0.000 2.149 258 E HA -0.217 4.143 4.350 0.016 0.000 0.215 258 E C 0.581 177.189 176.600 0.013 0.000 1.055 258 E CA 0.940 57.355 56.400 0.025 0.000 0.870 258 E CB 0.007 29.744 29.700 0.062 0.000 0.764 258 E HN 0.365 nan 8.360 nan 0.000 0.463 259 L N 0.000 121.226 121.223 0.004 0.000 2.949 259 L HA 0.000 4.350 4.340 0.016 0.000 0.249 259 L CA 0.000 54.841 54.840 0.001 0.000 0.813 259 L CB 0.000 42.061 42.059 0.004 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502