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 2q2v_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRXXXX DATA SEQUENCE XXXXQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.661 174.700 -0.065 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 3 L N 0.862 122.049 121.223 -0.061 0.000 2.818 3 L HA 0.430 4.772 4.340 0.003 0.000 0.243 3 L C 1.957 178.774 176.870 -0.087 0.000 1.185 3 L CA -0.265 54.524 54.840 -0.084 0.000 0.988 3 L CB -0.117 41.916 42.059 -0.043 0.000 1.292 3 L HN 0.063 nan 8.230 nan 0.000 0.519 4 K N 1.319 121.675 120.400 -0.073 0.000 2.077 4 K HA -0.205 4.117 4.320 0.003 0.000 0.213 4 K C 1.947 178.508 176.600 -0.063 0.000 1.051 4 K CA 1.866 58.120 56.287 -0.055 0.000 0.929 4 K CB -0.326 32.147 32.500 -0.045 0.000 0.715 4 K HN 0.482 nan 8.250 nan 0.000 0.451 5 G N 1.225 109.961 108.800 -0.106 0.000 2.708 5 G HA2 -0.140 3.822 3.960 0.003 0.000 0.210 5 G HA3 -0.140 3.822 3.960 0.003 0.000 0.210 5 G C 0.117 174.963 174.900 -0.091 0.000 1.141 5 G CA 0.347 45.383 45.100 -0.105 0.000 0.788 5 G HN 0.209 nan 8.290 nan 0.000 0.531 6 K N -0.181 120.167 120.400 -0.086 0.000 2.208 6 K HA 0.560 4.882 4.320 0.003 0.000 0.247 6 K C -0.802 175.793 176.600 -0.007 0.000 0.953 6 K CA -0.399 55.849 56.287 -0.065 0.000 0.837 6 K CB 1.946 34.376 32.500 -0.117 0.000 1.131 6 K HN -0.102 nan 8.250 nan 0.000 0.431 7 T N 1.213 115.771 114.554 0.007 0.000 2.770 7 T HA 0.555 4.907 4.350 0.003 0.000 0.283 7 T C -0.953 173.703 174.700 -0.074 0.000 0.988 7 T CA -0.730 61.336 62.100 -0.056 0.000 0.957 7 T CB 1.367 70.194 68.868 -0.068 0.000 0.930 7 T HN 0.600 nan 8.240 nan 0.000 0.443 8 A N 3.740 126.484 122.820 -0.125 0.000 2.288 8 A HA 0.765 5.087 4.320 0.003 0.000 0.320 8 A C -0.557 176.913 177.584 -0.190 0.000 1.217 8 A CA -0.706 51.268 52.037 -0.104 0.000 0.840 8 A CB 0.581 19.546 19.000 -0.057 0.000 1.179 8 A HN 0.886 nan 8.150 nan 0.000 0.504 9 L N 3.919 125.036 121.223 -0.177 0.000 2.287 9 L HA 0.643 4.985 4.340 0.003 0.000 0.287 9 L C -1.255 175.527 176.870 -0.147 0.000 1.022 9 L CA -0.548 54.153 54.840 -0.231 0.000 0.814 9 L CB 1.380 43.232 42.059 -0.345 0.000 1.217 9 L HN 0.422 nan 8.230 nan 0.000 0.420 10 V N 3.598 123.433 119.914 -0.131 0.000 2.350 10 V HA 0.311 4.433 4.120 0.003 0.000 0.285 10 V C 0.423 176.466 176.094 -0.085 0.000 1.014 10 V CA -0.569 61.682 62.300 -0.081 0.000 0.831 10 V CB 1.552 33.343 31.823 -0.053 0.000 1.000 10 V HN 0.854 nan 8.190 nan 0.000 0.433 11 T N 1.140 115.650 114.554 -0.075 0.000 2.913 11 T HA 0.485 4.837 4.350 0.003 0.000 0.297 11 T C 1.045 175.702 174.700 -0.072 0.000 1.029 11 T CA 0.406 62.456 62.100 -0.082 0.000 1.104 11 T CB 1.246 70.079 68.868 -0.059 0.000 0.964 11 T HN 1.916 nan 8.240 nan 0.000 0.532 12 G N 1.927 110.666 108.800 -0.102 0.000 2.371 12 G HA2 -0.231 3.731 3.960 0.003 0.000 0.299 12 G HA3 -0.231 3.731 3.960 0.003 0.000 0.299 12 G C 0.448 175.324 174.900 -0.040 0.000 1.014 12 G CA 0.262 45.306 45.100 -0.093 0.000 1.097 12 G HN 1.675 nan 8.290 nan 0.000 0.512 13 S N -1.579 114.107 115.700 -0.023 0.000 2.575 13 S HA 0.237 4.709 4.470 0.003 0.000 0.237 13 S C 1.774 176.388 174.600 0.023 0.000 0.975 13 S CA 0.856 59.056 58.200 0.001 0.000 0.960 13 S CB 0.428 63.625 63.200 -0.004 0.000 0.822 13 S HN 1.090 nan 8.310 nan 0.000 0.472 14 T N -0.384 114.186 114.554 0.028 0.000 3.113 14 T HA 0.249 4.601 4.350 0.003 0.000 0.256 14 T C 0.812 175.520 174.700 0.013 0.000 1.131 14 T CA 0.520 62.635 62.100 0.024 0.000 1.074 14 T CB -0.392 68.493 68.868 0.028 0.000 0.944 14 T HN 0.649 nan 8.240 nan 0.000 0.516 15 S N -1.483 114.225 115.700 0.015 0.000 2.672 15 S HA 0.663 5.135 4.470 0.003 0.000 0.271 15 S C 0.618 175.227 174.600 0.014 0.000 1.171 15 S CA -0.301 57.907 58.200 0.014 0.000 0.817 15 S CB 1.077 64.288 63.200 0.019 0.000 1.150 15 S HN 1.204 nan 8.310 nan 0.000 0.478 16 G N 1.269 110.076 108.800 0.011 0.000 2.614 16 G HA2 -0.298 3.664 3.960 0.003 0.000 0.303 16 G HA3 -0.298 3.664 3.960 0.003 0.000 0.303 16 G C 0.762 175.673 174.900 0.018 0.000 1.270 16 G CA 0.604 45.712 45.100 0.014 0.000 0.988 16 G HN 1.271 nan 8.290 nan 0.000 0.551 17 I N 1.563 122.150 120.570 0.029 0.000 2.179 17 I HA -0.073 4.098 4.170 0.003 0.000 0.242 17 I C 3.124 179.255 176.117 0.024 0.000 1.088 17 I CA 1.975 63.295 61.300 0.033 0.000 1.357 17 I CB -0.754 37.274 38.000 0.048 0.000 1.051 17 I HN 0.632 nan 8.210 nan 0.000 0.409 18 G N 0.883 109.693 108.800 0.018 0.000 2.418 18 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 18 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 18 G C 1.636 176.541 174.900 0.008 0.000 1.158 18 G CA 0.612 45.716 45.100 0.007 0.000 0.771 18 G HN 0.243 nan 8.290 nan 0.000 0.545 19 L N 1.700 122.930 121.223 0.012 0.000 2.017 19 L HA 0.115 4.457 4.340 0.003 0.000 0.208 19 L C 2.804 179.686 176.870 0.020 0.000 1.073 19 L CA 2.409 57.259 54.840 0.016 0.000 0.745 19 L CB -1.106 40.962 42.059 0.015 0.000 0.894 19 L HN 0.171 nan 8.230 nan 0.000 0.432 20 G N -0.236 108.575 108.800 0.018 0.000 2.446 20 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 20 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 20 G C 1.651 176.567 174.900 0.025 0.000 1.168 20 G CA 1.227 46.339 45.100 0.020 0.000 0.771 20 G HN 0.486 nan 8.290 nan 0.000 0.551 21 I N 1.443 122.027 120.570 0.024 0.000 2.127 21 I HA -0.235 3.937 4.170 0.003 0.000 0.241 21 I C 3.342 179.465 176.117 0.010 0.000 1.075 21 I CA 1.157 62.470 61.300 0.022 0.000 1.334 21 I CB -0.359 37.651 38.000 0.018 0.000 1.040 21 I HN 0.255 nan 8.210 nan 0.000 0.405 22 A N 0.093 122.917 122.820 0.005 0.000 1.908 22 A HA -0.289 4.033 4.320 0.003 0.000 0.218 22 A C 2.248 179.835 177.584 0.004 0.000 1.181 22 A CA 1.819 53.855 52.037 -0.002 0.000 0.627 22 A CB -0.701 18.300 19.000 0.001 0.000 0.818 22 A HN 0.488 nan 8.150 nan 0.000 0.445 23 Q N -0.655 119.160 119.800 0.024 0.000 2.084 23 Q HA -0.125 4.216 4.340 0.003 0.000 0.202 23 Q C 2.154 178.141 176.000 -0.022 0.000 0.978 23 Q CA 1.827 57.657 55.803 0.046 0.000 0.844 23 Q CB -0.333 28.452 28.738 0.078 0.000 0.898 23 Q HN 0.513 nan 8.270 nan 0.000 0.426 24 V N 0.445 120.352 119.914 -0.011 0.000 2.295 24 V HA -0.237 3.885 4.120 0.003 0.000 0.246 24 V C 2.039 178.096 176.094 -0.062 0.000 1.049 24 V CA 1.206 63.490 62.300 -0.027 0.000 1.024 24 V CB -0.439 31.397 31.823 0.023 0.000 0.648 24 V HN 0.302 nan 8.190 nan 0.000 0.447 25 L N 0.512 121.709 121.223 -0.042 0.000 2.046 25 L HA -0.075 4.267 4.340 0.003 0.000 0.208 25 L C 2.665 179.482 176.870 -0.088 0.000 1.077 25 L CA 2.180 56.993 54.840 -0.045 0.000 0.747 25 L CB -1.717 40.328 42.059 -0.023 0.000 0.896 25 L HN 0.313 nan 8.230 nan 0.000 0.432 26 A N -0.609 122.143 122.820 -0.113 0.000 1.908 26 A HA -0.273 4.049 4.320 0.003 0.000 0.218 26 A C 2.554 179.901 177.584 -0.395 0.000 1.181 26 A CA 1.941 53.881 52.037 -0.162 0.000 0.627 26 A CB -0.599 18.367 19.000 -0.057 0.000 0.818 26 A HN 0.387 nan 8.150 nan 0.000 0.445 27 R N -0.411 119.727 120.500 -0.604 0.000 2.120 27 R HA -0.069 4.273 4.340 0.003 0.000 0.234 27 R C 2.040 178.200 176.300 -0.233 0.000 1.123 27 R CA 1.292 56.999 56.100 -0.656 0.000 0.975 27 R CB -0.334 29.726 30.300 -0.400 0.000 0.866 27 R HN 0.442 nan 8.270 nan 0.000 0.446 28 A N -0.578 122.154 122.820 -0.146 0.000 2.206 28 A HA 0.153 4.475 4.320 0.003 0.000 0.211 28 A C 1.379 178.929 177.584 -0.057 0.000 1.158 28 A CA 1.015 53.011 52.037 -0.068 0.000 0.761 28 A CB -0.071 18.906 19.000 -0.038 0.000 0.801 28 A HN 0.599 nan 8.150 nan 0.000 0.473 29 G N -2.515 106.243 108.800 -0.069 0.000 2.184 29 G HA2 0.170 4.131 3.960 0.003 0.000 0.206 29 G HA3 0.170 4.131 3.960 0.003 0.000 0.206 29 G C 0.361 175.246 174.900 -0.024 0.000 0.995 29 G CA 0.075 45.154 45.100 -0.036 0.000 0.651 29 G HN 1.488 nan 8.290 nan 0.000 0.511 30 A N 0.419 123.219 122.820 -0.032 0.000 2.425 30 A HA 0.571 4.893 4.320 0.003 0.000 0.249 30 A C 0.656 178.239 177.584 -0.001 0.000 1.084 30 A CA -0.072 51.952 52.037 -0.021 0.000 0.781 30 A CB 0.222 19.206 19.000 -0.028 0.000 1.019 30 A HN 0.379 nan 8.150 nan 0.000 0.490 31 N N 0.716 119.432 118.700 0.026 0.000 2.453 31 N HA 0.247 4.989 4.740 0.003 0.000 0.253 31 N C -0.466 174.987 175.510 -0.094 0.000 1.252 31 N CA 0.229 53.320 53.050 0.068 0.000 0.917 31 N CB 0.587 39.222 38.487 0.246 0.000 1.117 31 N HN 0.421 nan 8.380 nan 0.000 0.442 32 I N 1.391 121.892 120.570 -0.115 0.000 2.498 32 I HA 0.237 4.409 4.170 0.003 0.000 0.290 32 I C -0.374 175.534 176.117 -0.348 0.000 1.032 32 I CA -0.758 60.426 61.300 -0.194 0.000 1.073 32 I CB 1.643 39.611 38.000 -0.053 0.000 1.251 32 I HN 0.043 nan 8.210 nan 0.000 0.426 33 V N 6.746 126.407 119.914 -0.423 0.000 2.328 33 V HA 0.399 4.521 4.120 0.003 0.000 0.278 33 V C 0.461 176.446 176.094 -0.181 0.000 1.021 33 V CA -0.530 61.563 62.300 -0.344 0.000 0.838 33 V CB 1.439 32.988 31.823 -0.457 0.000 0.999 33 V HN 0.458 nan 8.190 nan 0.000 0.447 34 L N 4.061 125.246 121.223 -0.063 0.000 2.439 34 L HA 0.591 4.933 4.340 0.003 0.000 0.259 34 L C 0.052 176.891 176.870 -0.052 0.000 1.129 34 L CA -0.204 54.641 54.840 0.008 0.000 0.803 34 L CB 1.607 43.756 42.059 0.149 0.000 1.161 34 L HN 0.783 nan 8.230 nan 0.000 0.462 35 N N -0.210 118.480 118.700 -0.016 0.000 2.710 35 N HA 0.726 5.468 4.740 0.003 0.000 0.257 35 N C -0.946 174.546 175.510 -0.031 0.000 1.327 35 N CA 0.322 53.283 53.050 -0.148 0.000 0.861 35 N CB 2.250 40.633 38.487 -0.173 0.000 1.532 35 N HN 0.857 nan 8.380 nan 0.000 0.499 36 G N -0.086 108.663 108.800 -0.084 0.000 2.340 36 G HA2 0.163 4.125 3.960 0.003 0.000 0.527 36 G HA3 0.163 4.125 3.960 0.003 0.000 0.527 36 G C -1.581 173.331 174.900 0.019 0.000 1.381 36 G CA -0.876 44.100 45.100 -0.206 0.000 1.001 36 G HN 0.339 nan 8.290 nan 0.000 0.626 37 F N 0.717 120.740 119.950 0.122 0.000 2.362 37 F HA 0.846 5.374 4.527 0.003 0.000 0.340 37 F C 1.614 177.442 175.800 0.048 0.000 1.088 37 F CA 0.499 58.552 58.000 0.088 0.000 1.096 37 F CB 0.199 39.236 39.000 0.062 0.000 1.486 37 F HN 2.010 nan 8.300 nan 0.000 0.500 38 G N 0.298 109.244 108.800 0.243 0.000 2.525 38 G HA2 -0.214 3.748 3.960 0.003 0.000 0.248 38 G HA3 -0.214 3.748 3.960 0.003 0.000 0.248 38 G C -1.202 173.723 174.900 0.041 0.000 1.238 38 G CA -0.080 45.084 45.100 0.106 0.000 0.926 38 G HN 0.792 nan 8.290 nan 0.000 0.574 39 D N 1.436 121.834 120.400 -0.003 0.000 2.392 39 D HA 0.565 5.206 4.640 0.003 0.000 0.228 39 D C -0.469 175.767 176.300 -0.108 0.000 1.074 39 D CA -1.713 52.257 54.000 -0.051 0.000 0.838 39 D CB 1.536 42.318 40.800 -0.031 0.000 1.067 39 D HN 0.110 nan 8.370 nan 0.000 0.511 40 P HA 0.042 nan 4.420 nan 0.000 0.231 40 P C 1.000 178.201 177.300 -0.166 0.000 1.168 40 P CA 0.203 63.107 63.100 -0.328 0.000 0.779 40 P CB 0.413 31.609 31.700 -0.839 0.000 0.844 41 A N 1.849 124.602 122.820 -0.113 0.000 1.851 41 A HA -0.095 4.227 4.320 0.003 0.000 0.216 41 A C 0.001 177.562 177.584 -0.038 0.000 1.195 41 A CA 1.897 53.898 52.037 -0.059 0.000 0.622 41 A CB -2.166 16.809 19.000 -0.043 0.000 0.831 41 A HN 0.199 nan 8.150 nan 0.000 0.444 42 P HA -0.080 nan 4.420 nan 0.000 0.218 42 P C 1.611 178.901 177.300 -0.016 0.000 1.148 42 P CA 1.815 64.901 63.100 -0.022 0.000 0.822 42 P CB -0.132 31.557 31.700 -0.020 0.000 0.784 43 A N -0.342 122.465 122.820 -0.022 0.000 1.855 43 A HA -0.131 4.191 4.320 0.003 0.000 0.215 43 A C 2.255 179.845 177.584 0.010 0.000 1.191 43 A CA 1.287 53.321 52.037 -0.006 0.000 0.613 43 A CB -1.596 17.397 19.000 -0.012 0.000 0.829 43 A HN 0.095 nan 8.150 nan 0.000 0.442 44 L N -0.374 120.852 121.223 0.004 0.000 2.079 44 L HA -0.102 4.240 4.340 0.003 0.000 0.210 44 L C 1.729 178.614 176.870 0.025 0.000 1.081 44 L CA 0.493 55.349 54.840 0.028 0.000 0.752 44 L CB -0.626 41.451 42.059 0.030 0.000 0.896 44 L HN 0.418 nan 8.230 nan 0.000 0.433 45 A N -0.076 122.748 122.820 0.007 0.000 2.440 45 A HA 0.176 4.497 4.320 0.003 0.000 0.251 45 A C 0.945 178.526 177.584 -0.006 0.000 1.089 45 A CA -0.121 51.914 52.037 -0.003 0.000 0.779 45 A CB 0.562 19.556 19.000 -0.011 0.000 1.022 45 A HN 0.363 nan 8.150 nan 0.000 0.492 46 E N 0.434 120.618 120.200 -0.026 0.000 3.070 46 E HA -0.198 4.154 4.350 0.003 0.000 0.285 46 E C 0.012 176.637 176.600 0.042 0.000 0.972 46 E CA 1.678 58.058 56.400 -0.034 0.000 0.915 46 E CB -1.901 27.788 29.700 -0.018 0.000 1.466 46 E HN 0.689 nan 8.360 nan 0.000 0.432 47 I N -1.758 118.853 120.570 0.068 0.000 3.971 47 I HA 0.217 4.389 4.170 0.003 0.000 0.303 47 I C 2.033 178.231 176.117 0.135 0.000 1.233 47 I CA 0.681 62.084 61.300 0.172 0.000 1.346 47 I CB -0.079 37.994 38.000 0.122 0.000 1.273 47 I HN 0.180 nan 8.210 nan 0.000 0.448 48 A N 0.869 123.720 122.820 0.051 0.000 2.121 48 A HA -0.114 4.208 4.320 0.003 0.000 0.218 48 A C 2.192 179.765 177.584 -0.019 0.000 1.154 48 A CA 1.080 53.136 52.037 0.033 0.000 0.679 48 A CB -0.501 18.511 19.000 0.020 0.000 0.795 48 A HN 0.253 nan 8.150 nan 0.000 0.458 49 R N -0.710 119.722 120.500 -0.113 0.000 2.152 49 R HA -0.095 4.247 4.340 0.003 0.000 0.232 49 R C 1.095 177.251 176.300 -0.240 0.000 1.117 49 R CA 1.222 57.197 56.100 -0.208 0.000 0.981 49 R CB -0.352 29.773 30.300 -0.291 0.000 0.870 49 R HN 0.696 nan 8.270 nan 0.000 0.451 50 H N -0.908 118.172 119.070 0.017 0.000 2.547 50 H HA 0.094 4.651 4.556 0.003 0.000 0.266 50 H C 1.437 176.776 175.328 0.019 0.000 0.988 50 H CA 0.900 56.959 56.048 0.018 0.000 1.147 50 H CB 0.443 30.216 29.762 0.019 0.000 1.365 50 H HN 0.439 nan 8.280 nan 0.000 0.589 51 G N 1.067 109.922 108.800 0.092 0.000 2.189 51 G HA2 -0.316 3.645 3.960 0.003 0.000 0.267 51 G HA3 -0.316 3.645 3.960 0.003 0.000 0.267 51 G C 0.497 175.444 174.900 0.079 0.000 0.975 51 G CA 0.493 45.633 45.100 0.067 0.000 0.644 51 G HN 0.289 nan 8.290 nan 0.000 0.537 52 V N 0.855 120.835 119.914 0.110 0.000 2.811 52 V HA 0.313 4.435 4.120 0.003 0.000 0.302 52 V C 1.168 177.330 176.094 0.112 0.000 1.063 52 V CA 0.373 62.735 62.300 0.104 0.000 1.088 52 V CB 1.554 33.440 31.823 0.105 0.000 0.982 52 V HN 0.484 nan 8.190 nan 0.000 0.485 53 K N 3.508 123.990 120.400 0.137 0.000 2.339 53 K HA 0.558 4.880 4.320 0.003 0.000 0.286 53 K C -0.455 176.324 176.600 0.299 0.000 1.050 53 K CA 0.016 56.410 56.287 0.178 0.000 0.956 53 K CB 0.517 33.106 32.500 0.147 0.000 0.990 53 K HN 0.838 nan 8.250 nan 0.000 0.475 54 A N 3.637 126.611 122.820 0.257 0.000 2.488 54 A HA 0.610 4.932 4.320 0.003 0.000 0.298 54 A C -1.578 176.164 177.584 0.262 0.000 1.044 54 A CA -0.746 51.439 52.037 0.246 0.000 0.693 54 A CB 1.810 20.891 19.000 0.135 0.000 1.272 54 A HN 0.455 nan 8.150 nan 0.000 0.402 55 V N 2.881 122.973 119.914 0.296 0.000 2.925 55 V HA 0.493 4.614 4.120 0.003 0.000 0.311 55 V C -0.771 175.441 176.094 0.196 0.000 1.104 55 V CA -0.645 61.810 62.300 0.259 0.000 0.954 55 V CB 2.134 34.165 31.823 0.347 0.000 1.022 55 V HN 1.007 nan 8.190 nan 0.000 0.427 56 H N 4.017 123.139 119.070 0.086 0.000 2.469 56 H HA 0.494 5.052 4.556 0.003 0.000 0.342 56 H C -1.679 173.700 175.328 0.084 0.000 1.115 56 H CA -0.439 55.643 56.048 0.057 0.000 1.204 56 H CB 1.626 31.407 29.762 0.032 0.000 1.492 56 H HN 0.798 nan 8.280 nan 0.000 0.499 57 H N 6.529 125.246 119.070 -0.587 0.000 2.529 57 H HA 0.229 4.786 4.556 0.002 0.000 0.348 57 H C -2.389 172.566 175.328 -0.621 0.000 1.079 57 H CA -2.152 53.644 56.048 -0.420 0.000 1.198 57 H CB 2.605 32.237 29.762 -0.216 0.000 1.521 57 H HN 0.495 nan 8.280 nan 0.000 0.514 58 P HA 0.115 nan 4.420 nan 0.000 0.256 58 P C 0.000 177.365 177.300 0.108 0.000 1.384 58 P CA -0.176 62.870 63.100 -0.090 0.000 0.879 58 P CB -0.366 31.376 31.700 0.069 0.000 1.403 59 A N 1.178 124.143 122.820 0.242 0.000 2.598 59 A HA -0.063 4.259 4.320 0.003 0.000 0.239 59 A C 0.438 178.144 177.584 0.202 0.000 1.032 59 A CA 0.421 52.619 52.037 0.269 0.000 0.760 59 A CB -0.460 18.664 19.000 0.207 0.000 0.946 59 A HN 0.112 nan 8.150 nan 0.000 0.512 60 D N 2.744 123.313 120.400 0.283 0.000 2.365 60 D HA 0.256 4.898 4.640 0.003 0.000 0.237 60 D C 0.806 177.210 176.300 0.172 0.000 1.190 60 D CA -0.183 54.024 54.000 0.346 0.000 0.867 60 D CB 0.388 41.401 40.800 0.356 0.000 1.050 60 D HN 0.449 nan 8.370 nan 0.000 0.491 61 L N 2.877 124.164 121.223 0.107 0.000 2.622 61 L HA -0.060 4.282 4.340 0.003 0.000 0.233 61 L C 2.103 179.027 176.870 0.090 0.000 1.156 61 L CA 0.359 55.244 54.840 0.076 0.000 0.866 61 L CB -0.373 41.712 42.059 0.044 0.000 0.980 61 L HN 0.351 nan 8.230 nan 0.000 0.448 62 S N -2.289 113.476 115.700 0.108 0.000 2.603 62 S HA -0.056 4.415 4.470 0.003 0.000 0.220 62 S C 0.629 175.270 174.600 0.068 0.000 0.967 62 S CA -0.130 58.128 58.200 0.096 0.000 0.920 62 S CB -0.176 63.086 63.200 0.104 0.000 0.773 62 S HN 0.324 nan 8.310 nan 0.000 0.529 63 D N 1.180 121.614 120.400 0.057 0.000 2.441 63 D HA 0.330 4.972 4.640 0.003 0.000 0.231 63 D C 1.145 177.430 176.300 -0.025 0.000 1.073 63 D CA -0.582 53.433 54.000 0.024 0.000 0.850 63 D CB 1.611 42.440 40.800 0.049 0.000 1.062 63 D HN -0.047 nan 8.370 nan 0.000 0.524 64 V N 4.116 123.966 119.914 -0.107 0.000 2.282 64 V HA -0.309 3.813 4.120 0.003 0.000 0.249 64 V C 2.579 178.598 176.094 -0.125 0.000 1.057 64 V CA 2.393 64.553 62.300 -0.234 0.000 1.032 64 V CB -0.892 30.701 31.823 -0.383 0.000 0.645 64 V HN 0.707 nan 8.190 nan 0.000 0.447 65 A N -0.852 121.929 122.820 -0.065 0.000 1.948 65 A HA -0.334 3.988 4.320 0.003 0.000 0.220 65 A C 2.194 179.781 177.584 0.005 0.000 1.177 65 A CA 2.285 54.307 52.037 -0.024 0.000 0.636 65 A CB -0.501 18.497 19.000 -0.004 0.000 0.815 65 A HN 0.681 nan 8.150 nan 0.000 0.449 66 Q N -0.713 119.102 119.800 0.026 0.000 2.123 66 Q HA -0.018 4.323 4.340 0.003 0.000 0.199 66 Q C 2.036 178.059 176.000 0.040 0.000 0.966 66 Q CA 1.266 57.111 55.803 0.071 0.000 0.845 66 Q CB -0.272 28.534 28.738 0.114 0.000 0.907 66 Q HN 0.790 nan 8.270 nan 0.000 0.439 67 I N 0.773 121.360 120.570 0.028 0.000 2.286 67 I HA -0.250 3.922 4.170 0.003 0.000 0.248 67 I C 1.893 178.076 176.117 0.110 0.000 1.115 67 I CA 1.236 62.581 61.300 0.074 0.000 1.392 67 I CB -0.356 37.686 38.000 0.071 0.000 1.065 67 I HN 0.210 nan 8.210 nan 0.000 0.418 68 E N 1.257 121.470 120.200 0.022 0.000 2.072 68 E HA -0.175 4.177 4.350 0.003 0.000 0.191 68 E C 2.411 179.023 176.600 0.020 0.000 0.985 68 E CA 1.244 57.657 56.400 0.021 0.000 0.801 68 E CB -0.159 29.525 29.700 -0.027 0.000 0.750 68 E HN 0.520 nan 8.360 nan 0.000 0.452 69 A N 1.221 124.029 122.820 -0.021 0.000 1.902 69 A HA -0.170 4.152 4.320 0.003 0.000 0.217 69 A C 2.153 179.564 177.584 -0.288 0.000 1.181 69 A CA 0.991 52.990 52.037 -0.064 0.000 0.623 69 A CB -0.545 18.477 19.000 0.037 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 L N -1.215 119.721 121.223 -0.478 0.000 1.990 70 L HA -0.144 4.198 4.340 0.003 0.000 0.213 70 L C 2.202 178.824 176.870 -0.413 0.000 1.072 70 L CA 2.188 56.612 54.840 -0.694 0.000 0.755 70 L CB -0.880 40.891 42.059 -0.481 0.000 0.889 70 L HN 0.358 nan 8.230 nan 0.000 0.432 71 F N -0.283 119.548 119.950 -0.197 0.000 2.186 71 F HA -0.084 4.444 4.527 0.002 0.000 0.299 71 F C 2.481 178.235 175.800 -0.077 0.000 1.090 71 F CA 1.230 59.160 58.000 -0.118 0.000 1.307 71 F CB -0.994 37.947 39.000 -0.098 0.000 1.019 71 F HN 0.212 nan 8.300 nan 0.000 0.489 72 A N 0.213 123.079 122.820 0.076 0.000 1.902 72 A HA -0.184 4.138 4.320 0.003 0.000 0.217 72 A C 2.210 179.810 177.584 0.027 0.000 1.181 72 A CA 1.624 53.688 52.037 0.045 0.000 0.623 72 A CB -1.124 17.893 19.000 0.028 0.000 0.818 72 A HN 0.478 nan 8.150 nan 0.000 0.443 73 L N -0.629 120.584 121.223 -0.017 0.000 2.012 73 L HA -0.157 4.184 4.340 0.003 0.000 0.210 73 L C 2.708 179.632 176.870 0.089 0.000 1.073 73 L CA 1.876 56.734 54.840 0.030 0.000 0.748 73 L CB -0.430 41.648 42.059 0.031 0.000 0.891 73 L HN 0.360 nan 8.230 nan 0.000 0.431 74 A N -0.395 122.442 122.820 0.028 0.000 1.908 74 A HA -0.291 4.031 4.320 0.003 0.000 0.218 74 A C 2.086 179.775 177.584 0.176 0.000 1.181 74 A CA 2.064 54.159 52.037 0.095 0.000 0.627 74 A CB -0.692 18.214 19.000 -0.157 0.000 0.818 74 A HN 0.596 nan 8.150 nan 0.000 0.445 75 E N -0.742 119.525 120.200 0.112 0.000 2.072 75 E HA -0.154 4.197 4.350 0.003 0.000 0.191 75 E C 2.229 178.880 176.600 0.085 0.000 0.985 75 E CA 1.333 57.796 56.400 0.104 0.000 0.801 75 E CB -0.150 29.600 29.700 0.083 0.000 0.750 75 E HN 0.598 nan 8.360 nan 0.000 0.452 76 R N 0.224 120.764 120.500 0.068 0.000 2.081 76 R HA -0.159 4.183 4.340 0.003 0.000 0.235 76 R C 1.676 177.977 176.300 0.001 0.000 1.131 76 R CA 1.772 57.891 56.100 0.033 0.000 0.960 76 R CB 0.012 30.329 30.300 0.028 0.000 0.856 76 R HN 0.042 nan 8.270 nan 0.000 0.436 77 E N -1.627 118.583 120.200 0.017 0.000 2.276 77 E HA 0.040 4.392 4.350 0.003 0.000 0.193 77 E C 0.567 176.903 176.600 -0.441 0.000 0.983 77 E CA 0.710 56.990 56.400 -0.200 0.000 0.861 77 E CB 0.390 29.962 29.700 -0.213 0.000 0.817 77 E HN 0.324 nan 8.360 nan 0.000 0.485 78 F N -1.854 118.091 119.950 -0.008 0.000 2.767 78 F HA 0.351 4.880 4.527 0.002 0.000 0.323 78 F C 1.234 177.033 175.800 -0.002 0.000 1.091 78 F CA 0.248 58.244 58.000 -0.007 0.000 1.192 78 F CB 1.376 40.368 39.000 -0.014 0.000 1.056 78 F HN 0.022 nan 8.300 nan 0.000 0.571 79 G N 0.753 109.640 108.800 0.145 0.000 2.160 79 G HA2 0.198 4.160 3.960 0.003 0.000 0.244 79 G HA3 0.198 4.160 3.960 0.003 0.000 0.244 79 G C 0.547 175.511 174.900 0.107 0.000 1.022 79 G CA 0.227 45.385 45.100 0.097 0.000 0.741 79 G HN 1.212 nan 8.290 nan 0.000 0.508 80 G N -2.955 105.924 108.800 0.130 0.000 2.515 80 G HA2 0.337 4.299 3.960 0.003 0.000 0.686 80 G HA3 0.337 4.299 3.960 0.003 0.000 0.686 80 G C -0.590 174.367 174.900 0.095 0.000 1.274 80 G CA -0.102 45.064 45.100 0.111 0.000 0.874 80 G HN 1.464 nan 8.290 nan 0.000 0.631 81 V N 1.518 121.489 119.914 0.096 0.000 2.394 81 V HA 0.427 4.549 4.120 0.003 0.000 0.282 81 V C 0.389 176.544 176.094 0.101 0.000 1.031 81 V CA -0.091 62.246 62.300 0.061 0.000 0.881 81 V CB 1.651 33.527 31.823 0.088 0.000 0.982 81 V HN 0.799 nan 8.190 nan 0.000 0.451 82 D N 3.681 124.150 120.400 0.114 0.000 2.323 82 D HA 0.222 4.864 4.640 0.003 0.000 0.218 82 D C 0.332 176.768 176.300 0.226 0.000 0.973 82 D CA 1.047 55.189 54.000 0.235 0.000 0.890 82 D CB 1.033 42.009 40.800 0.293 0.000 1.011 82 D HN 0.393 nan 8.370 nan 0.000 0.499 83 I N 1.660 122.310 120.570 0.133 0.000 2.439 83 I HA 0.198 4.370 4.170 0.003 0.000 0.285 83 I C -1.168 174.957 176.117 0.014 0.000 1.021 83 I CA -0.872 60.470 61.300 0.071 0.000 1.091 83 I CB 2.565 40.623 38.000 0.097 0.000 1.242 83 I HN -0.208 nan 8.210 nan 0.000 0.439 84 L N 8.639 129.863 121.223 0.001 0.000 2.298 84 L HA 0.594 4.936 4.340 0.003 0.000 0.284 84 L C -0.951 175.912 176.870 -0.013 0.000 1.013 84 L CA -0.366 54.481 54.840 0.012 0.000 0.824 84 L CB 1.565 43.666 42.059 0.070 0.000 1.221 84 L HN 0.310 nan 8.230 nan 0.000 0.418 85 V N 5.478 125.379 119.914 -0.021 0.000 2.328 85 V HA 0.439 4.561 4.120 0.003 0.000 0.278 85 V C -0.216 175.867 176.094 -0.019 0.000 1.021 85 V CA -0.686 61.599 62.300 -0.025 0.000 0.838 85 V CB 1.100 32.908 31.823 -0.025 0.000 0.999 85 V HN 0.719 nan 8.190 nan 0.000 0.447 86 N N 4.230 122.921 118.700 -0.016 0.000 2.469 86 N HA 0.176 4.917 4.740 0.003 0.000 0.239 86 N C 0.546 176.044 175.510 -0.020 0.000 1.053 86 N CA 0.026 53.070 53.050 -0.010 0.000 0.937 86 N CB 1.362 39.845 38.487 -0.007 0.000 1.163 86 N HN 0.790 nan 8.380 nan 0.000 0.509 87 N N 1.424 120.113 118.700 -0.019 0.000 2.419 87 N HA 0.075 4.817 4.740 0.003 0.000 0.216 87 N C 0.077 175.581 175.510 -0.009 0.000 1.118 87 N CA -0.195 52.847 53.050 -0.014 0.000 0.850 87 N CB 0.331 38.811 38.487 -0.011 0.000 1.292 87 N HN 0.417 nan 8.380 nan 0.000 0.467 88 A N -0.023 122.784 122.820 -0.022 0.000 2.565 88 A HA 0.512 4.834 4.320 0.003 0.000 0.237 88 A C 0.532 178.119 177.584 0.006 0.000 1.053 88 A CA 0.794 52.816 52.037 -0.026 0.000 0.755 88 A CB -0.489 18.470 19.000 -0.069 0.000 0.980 88 A HN 0.459 nan 8.150 nan 0.000 0.506 89 G N 0.531 109.355 108.800 0.040 0.000 2.667 89 G HA2 0.577 4.539 3.960 0.003 0.000 0.294 89 G HA3 0.577 4.539 3.960 0.003 0.000 0.294 89 G C -0.823 174.163 174.900 0.143 0.000 1.467 89 G CA -0.105 45.046 45.100 0.085 0.000 0.852 89 G HN 1.467 nan 8.290 nan 0.000 0.521 90 I N -2.094 118.588 120.570 0.187 0.000 3.145 90 I HA 0.941 5.113 4.170 0.003 0.000 0.313 90 I C -1.005 175.283 176.117 0.285 0.000 1.122 90 I CA -1.370 60.053 61.300 0.204 0.000 0.987 90 I CB 2.533 40.636 38.000 0.172 0.000 1.236 90 I HN 0.528 nan 8.210 nan 0.000 0.453 91 Q N 1.786 121.711 119.800 0.208 0.000 2.423 91 Q HA 0.534 4.876 4.340 0.003 0.000 0.278 91 Q C -1.723 174.392 176.000 0.193 0.000 1.097 91 Q CA -0.499 55.397 55.803 0.156 0.000 0.809 91 Q CB 1.666 30.378 28.738 -0.042 0.000 1.391 91 Q HN 0.772 nan 8.270 nan 0.000 0.428 92 H N 2.082 121.217 119.070 0.108 0.000 3.042 92 H HA 0.494 5.052 4.556 0.003 0.000 0.345 92 H C -1.708 173.637 175.328 0.029 0.000 1.052 92 H CA -0.336 55.716 56.048 0.007 0.000 1.311 92 H CB 1.301 30.995 29.762 -0.114 0.000 1.810 92 H HN 0.470 nan 8.280 nan 0.000 0.505 93 V N 3.974 123.649 119.914 -0.399 0.000 2.347 93 V HA 0.763 4.885 4.120 0.003 0.000 0.280 93 V C -0.067 175.923 176.094 -0.173 0.000 1.021 93 V CA -0.150 62.075 62.300 -0.124 0.000 0.847 93 V CB 0.720 32.494 31.823 -0.081 0.000 0.990 93 V HN 0.875 nan 8.190 nan 0.000 0.444 94 A N 6.452 129.322 122.820 0.082 0.000 2.599 94 A HA 0.869 5.191 4.320 0.003 0.000 0.294 94 A C -3.269 174.489 177.584 0.291 0.000 1.055 94 A CA -1.329 50.773 52.037 0.108 0.000 0.683 94 A CB 1.718 20.729 19.000 0.020 0.000 1.278 94 A HN 0.557 nan 8.150 nan 0.000 0.412 95 P HA 0.205 nan 4.420 nan 0.000 0.267 95 P C 1.478 178.930 177.300 0.254 0.000 1.200 95 P CA 0.336 63.549 63.100 0.187 0.000 0.772 95 P CB 0.503 32.273 31.700 0.117 0.000 0.855 96 V N 1.255 121.282 119.914 0.188 0.000 2.380 96 V HA -0.256 3.866 4.120 0.003 0.000 0.251 96 V C 1.593 177.776 176.094 0.148 0.000 1.063 96 V CA 2.229 64.621 62.300 0.154 0.000 1.055 96 V CB -1.378 30.464 31.823 0.033 0.000 0.657 96 V HN 0.649 nan 8.190 nan 0.000 0.455 97 E N 0.302 120.565 120.200 0.105 0.000 2.481 97 E HA -0.148 4.204 4.350 0.003 0.000 0.195 97 E C 1.635 178.292 176.600 0.095 0.000 1.047 97 E CA 0.944 57.388 56.400 0.074 0.000 0.867 97 E CB -0.122 29.603 29.700 0.043 0.000 0.858 97 E HN 0.816 nan 8.360 nan 0.000 0.513 98 Q N -0.100 119.783 119.800 0.138 0.000 2.171 98 Q HA 0.214 4.556 4.340 0.003 0.000 0.218 98 Q C -0.623 175.474 176.000 0.162 0.000 0.822 98 Q CA -0.502 55.373 55.803 0.120 0.000 0.987 98 Q CB 0.385 29.177 28.738 0.090 0.000 1.144 98 Q HN 0.117 nan 8.270 nan 0.000 0.494 99 F N 3.359 123.364 119.950 0.092 0.000 2.541 99 F HA 0.127 4.656 4.527 0.003 0.000 0.378 99 F C -1.912 173.939 175.800 0.086 0.000 1.068 99 F CA -2.043 56.038 58.000 0.135 0.000 1.199 99 F CB 0.672 39.773 39.000 0.169 0.000 1.091 99 F HN -0.057 nan 8.300 nan 0.000 0.555 100 P HA -0.005 nan 4.420 nan 0.000 0.267 100 P C 0.327 177.721 177.300 0.158 0.000 1.205 100 P CA 0.010 63.092 63.100 -0.031 0.000 0.765 100 P CB 0.684 32.231 31.700 -0.256 0.000 0.828 101 L N 2.728 124.035 121.223 0.141 0.000 2.141 101 L HA -0.162 4.180 4.340 0.003 0.000 0.209 101 L C 2.221 179.219 176.870 0.214 0.000 1.094 101 L CA 1.747 56.700 54.840 0.188 0.000 0.763 101 L CB -0.987 41.131 42.059 0.098 0.000 0.908 101 L HN 0.383 nan 8.230 nan 0.000 0.437 102 E N -0.519 119.751 120.200 0.117 0.000 2.150 102 E HA -0.139 4.213 4.350 0.003 0.000 0.193 102 E C 2.206 178.868 176.600 0.103 0.000 0.985 102 E CA 1.286 57.743 56.400 0.096 0.000 0.814 102 E CB -0.017 29.707 29.700 0.039 0.000 0.752 102 E HN 0.357 nan 8.360 nan 0.000 0.466 103 S N 0.239 115.978 115.700 0.066 0.000 2.387 103 S HA -0.103 4.369 4.470 0.003 0.000 0.226 103 S C 1.388 176.193 174.600 0.342 0.000 1.026 103 S CA 0.800 59.035 58.200 0.059 0.000 0.972 103 S CB -0.554 62.428 63.200 -0.364 0.000 0.814 103 S HN 0.531 nan 8.310 nan 0.000 0.477 104 W N 2.978 124.484 121.300 0.344 0.000 2.333 104 W HA -0.194 4.468 4.660 0.003 0.000 0.316 104 W C 1.140 177.736 176.519 0.128 0.000 1.215 104 W CA 1.788 59.275 57.345 0.237 0.000 1.278 104 W CB -0.589 28.947 29.460 0.126 0.000 1.154 104 W HN 0.255 nan 8.180 nan 0.000 0.486 105 D N 0.213 120.772 120.400 0.265 0.000 2.117 105 D HA -0.159 4.483 4.640 0.003 0.000 0.197 105 D C 2.122 178.439 176.300 0.028 0.000 0.987 105 D CA 1.726 55.810 54.000 0.140 0.000 0.829 105 D CB -0.351 40.564 40.800 0.193 0.000 0.961 105 D HN 0.236 nan 8.370 nan 0.000 0.460 106 K N 0.145 120.579 120.400 0.058 0.000 2.057 106 K HA -0.053 4.269 4.320 0.003 0.000 0.206 106 K C 2.093 178.706 176.600 0.021 0.000 1.050 106 K CA 0.537 56.854 56.287 0.051 0.000 0.935 106 K CB 0.123 32.665 32.500 0.070 0.000 0.715 106 K HN 0.115 nan 8.250 nan 0.000 0.439 107 I N 1.409 121.977 120.570 -0.004 0.000 2.202 107 I HA -0.250 3.922 4.170 0.003 0.000 0.242 107 I C 2.275 178.300 176.117 -0.154 0.000 1.091 107 I CA 1.225 62.506 61.300 -0.033 0.000 1.368 107 I CB -0.786 37.216 38.000 0.004 0.000 1.058 107 I HN 0.123 nan 8.210 nan 0.000 0.410 108 I N 1.347 121.732 120.570 -0.308 0.000 2.208 108 I HA -0.239 3.933 4.170 0.003 0.000 0.245 108 I C 2.872 178.921 176.117 -0.114 0.000 1.097 108 I CA 1.568 62.687 61.300 -0.301 0.000 1.363 108 I CB -1.625 36.122 38.000 -0.420 0.000 1.051 108 I HN 0.117 nan 8.210 nan 0.000 0.413 109 A N 0.596 123.388 122.820 -0.046 0.000 1.883 109 A HA -0.188 4.134 4.320 0.003 0.000 0.217 109 A C 2.458 180.071 177.584 0.048 0.000 1.186 109 A CA 1.550 53.607 52.037 0.033 0.000 0.624 109 A CB -0.764 18.271 19.000 0.059 0.000 0.822 109 A HN 0.414 nan 8.150 nan 0.000 0.444 110 L N -0.898 120.343 121.223 0.029 0.000 2.130 110 L HA -0.042 4.299 4.340 0.003 0.000 0.200 110 L C 2.005 178.878 176.870 0.004 0.000 1.075 110 L CA 1.238 56.101 54.840 0.039 0.000 0.768 110 L CB -0.421 41.671 42.059 0.055 0.000 0.933 110 L HN 0.491 nan 8.230 nan 0.000 0.451 111 N N -0.639 118.040 118.700 -0.035 0.000 2.409 111 N HA -0.128 4.614 4.740 0.003 0.000 0.179 111 N C 1.330 176.781 175.510 -0.098 0.000 1.032 111 N CA 0.718 53.718 53.050 -0.084 0.000 0.898 111 N CB 0.611 39.008 38.487 -0.151 0.000 0.971 111 N HN 0.215 nan 8.380 nan 0.000 0.441 112 L N -0.522 120.652 121.223 -0.081 0.000 2.738 112 L HA 0.259 4.601 4.340 0.003 0.000 0.175 112 L C 1.909 178.769 176.870 -0.017 0.000 1.125 112 L CA 1.025 55.823 54.840 -0.071 0.000 0.857 112 L CB -0.494 41.502 42.059 -0.106 0.000 1.300 112 L HN -0.234 nan 8.230 nan 0.000 0.499 113 S N 0.667 116.373 115.700 0.009 0.000 2.383 113 S HA -0.114 4.358 4.470 0.003 0.000 0.229 113 S C 2.002 176.671 174.600 0.114 0.000 1.030 113 S CA 1.217 59.454 58.200 0.062 0.000 1.002 113 S CB -0.607 62.669 63.200 0.126 0.000 0.829 113 S HN 0.608 nan 8.310 nan 0.000 0.467 114 A N 1.067 123.967 122.820 0.133 0.000 1.972 114 A HA -0.030 4.292 4.320 0.003 0.000 0.219 114 A C 2.274 179.902 177.584 0.074 0.000 1.169 114 A CA 1.303 53.429 52.037 0.149 0.000 0.635 114 A CB -0.721 18.339 19.000 0.100 0.000 0.810 114 A HN 0.365 nan 8.150 nan 0.000 0.446 115 V N -1.050 118.885 119.914 0.035 0.000 2.358 115 V HA -0.219 3.903 4.120 0.003 0.000 0.246 115 V C 2.263 178.356 176.094 -0.002 0.000 1.047 115 V CA 1.974 64.278 62.300 0.008 0.000 1.035 115 V CB -1.061 30.756 31.823 -0.010 0.000 0.658 115 V HN 0.659 nan 8.190 nan 0.000 0.452 116 F N 1.066 120.917 119.950 -0.164 0.000 2.095 116 F HA -0.205 4.323 4.527 0.003 0.000 0.298 116 F C 2.550 178.197 175.800 -0.254 0.000 1.104 116 F CA 1.961 59.818 58.000 -0.238 0.000 1.232 116 F CB -0.674 38.124 39.000 -0.336 0.000 0.987 116 F HN 0.245 nan 8.300 nan 0.000 0.475 117 H N -0.192 118.639 119.070 -0.398 0.000 2.321 117 H HA -0.014 4.544 4.556 0.004 0.000 0.300 117 H C 2.559 177.604 175.328 -0.472 0.000 1.087 117 H CA 1.317 57.050 56.048 -0.524 0.000 1.319 117 H CB -1.198 28.421 29.762 -0.238 0.000 1.379 117 H HN 0.440 nan 8.280 nan 0.000 0.501 118 G N 0.124 108.821 108.800 -0.171 0.000 2.421 118 G HA2 -0.259 3.703 3.960 0.003 0.000 0.216 118 G HA3 -0.259 3.703 3.960 0.003 0.000 0.216 118 G C 1.844 176.527 174.900 -0.362 0.000 1.171 118 G CA 1.492 46.461 45.100 -0.219 0.000 0.775 118 G HN 0.351 nan 8.290 nan 0.000 0.543 119 T N 1.072 115.479 114.554 -0.244 0.000 2.684 119 T HA -0.165 4.186 4.350 0.003 0.000 0.267 119 T C 2.415 176.941 174.700 -0.290 0.000 1.036 119 T CA 1.667 63.641 62.100 -0.210 0.000 1.148 119 T CB -0.200 68.594 68.868 -0.123 0.000 0.863 119 T HN 0.619 nan 8.240 nan 0.000 0.436 120 R N 0.954 121.202 120.500 -0.421 0.000 2.148 120 R HA 0.091 4.433 4.340 0.003 0.000 0.227 120 R C 2.125 178.207 176.300 -0.363 0.000 1.103 120 R CA 1.197 57.062 56.100 -0.390 0.000 0.983 120 R CB -0.568 29.383 30.300 -0.581 0.000 0.874 120 R HN 0.336 nan 8.270 nan 0.000 0.451 121 L N 0.295 121.202 121.223 -0.527 0.000 2.307 121 L HA 0.187 4.529 4.340 0.003 0.000 0.211 121 L C 2.563 179.142 176.870 -0.485 0.000 1.099 121 L CA 0.738 55.220 54.840 -0.596 0.000 0.816 121 L CB -0.085 41.370 42.059 -1.005 0.000 0.952 121 L HN 0.345 nan 8.230 nan 0.000 0.455 122 A N -0.475 122.081 122.820 -0.440 0.000 1.984 122 A HA -0.072 4.250 4.320 0.003 0.000 0.214 122 A C 2.067 179.604 177.584 -0.080 0.000 1.173 122 A CA 0.557 52.520 52.037 -0.124 0.000 0.673 122 A CB -0.313 18.697 19.000 0.016 0.000 0.830 122 A HN 0.241 nan 8.150 nan 0.000 0.453 123 L N 0.652 121.802 121.223 -0.122 0.000 2.046 123 L HA -0.024 4.318 4.340 0.003 0.000 0.208 123 L C -0.816 176.018 176.870 -0.059 0.000 1.077 123 L CA 2.201 56.989 54.840 -0.086 0.000 0.747 123 L CB -1.247 40.755 42.059 -0.095 0.000 0.896 123 L HN 0.146 nan 8.230 nan 0.000 0.432 124 P HA -0.122 nan 4.420 nan 0.000 0.215 124 P C 1.651 178.943 177.300 -0.014 0.000 1.157 124 P CA 1.840 64.917 63.100 -0.038 0.000 0.874 124 P CB -0.395 31.279 31.700 -0.043 0.000 0.790 125 G N -0.671 108.128 108.800 -0.003 0.000 2.421 125 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 125 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 125 G C 1.509 176.431 174.900 0.037 0.000 1.171 125 G CA 1.042 46.158 45.100 0.026 0.000 0.775 125 G HN 0.195 nan 8.290 nan 0.000 0.543 126 M N -0.131 119.487 119.600 0.029 0.000 2.149 126 M HA -0.057 4.425 4.480 0.003 0.000 0.261 126 M C 2.762 179.073 176.300 0.018 0.000 1.064 126 M CA 1.323 56.643 55.300 0.032 0.000 1.102 126 M CB -0.239 32.351 32.600 -0.018 0.000 1.369 126 M HN 0.136 nan 8.290 nan 0.000 0.408 127 R N -0.058 120.439 120.500 -0.004 0.000 2.075 127 R HA -0.035 4.307 4.340 0.003 0.000 0.232 127 R C 2.387 178.694 176.300 0.013 0.000 1.126 127 R CA 1.375 57.472 56.100 -0.006 0.000 0.963 127 R CB -0.485 29.804 30.300 -0.019 0.000 0.858 127 R HN 0.374 nan 8.270 nan 0.000 0.435 128 A N 1.162 123.992 122.820 0.017 0.000 1.933 128 A HA -0.147 4.174 4.320 0.003 0.000 0.218 128 A C 1.884 179.490 177.584 0.036 0.000 1.175 128 A CA 1.209 53.259 52.037 0.022 0.000 0.628 128 A CB -0.237 18.775 19.000 0.020 0.000 0.814 128 A HN 0.212 nan 8.150 nan 0.000 0.444 129 R N -0.900 119.633 120.500 0.056 0.000 2.317 129 R HA 0.099 4.441 4.340 0.003 0.000 0.208 129 R C 0.226 176.592 176.300 0.111 0.000 0.914 129 R CA 0.320 56.467 56.100 0.079 0.000 1.060 129 R CB -0.326 30.032 30.300 0.098 0.000 1.015 129 R HN 0.707 nan 8.270 nan 0.000 0.498 130 N N 0.069 118.822 118.700 0.089 0.000 2.707 130 N HA -0.239 4.503 4.740 0.003 0.000 0.253 130 N C -1.518 174.102 175.510 0.185 0.000 0.998 130 N CA 0.557 53.661 53.050 0.090 0.000 0.751 130 N CB -0.324 38.203 38.487 0.067 0.000 0.920 130 N HN 0.310 nan 8.380 nan 0.000 0.539 131 W N -0.274 121.013 121.300 -0.022 0.000 3.800 131 W HA 0.547 5.208 4.660 0.002 0.000 0.299 131 W C -0.745 175.758 176.519 -0.028 0.000 1.231 131 W CA 0.302 57.631 57.345 -0.027 0.000 1.232 131 W CB 1.042 30.487 29.460 -0.025 0.000 1.291 131 W HN 0.221 nan 8.180 nan 0.000 0.514 132 G N 3.965 112.344 108.800 -0.701 0.000 2.579 132 G HA2 0.678 4.640 3.960 0.003 0.000 0.292 132 G HA3 0.678 4.640 3.960 0.003 0.000 0.292 132 G C -2.111 172.291 174.900 -0.830 0.000 1.484 132 G CA -1.149 43.624 45.100 -0.545 0.000 0.813 132 G HN 0.245 nan 8.290 nan 0.000 0.515 133 R N 0.390 120.571 120.500 -0.531 0.000 2.538 133 R HA 0.490 4.831 4.340 0.003 0.000 0.292 133 R C -1.150 175.032 176.300 -0.197 0.000 1.008 133 R CA -0.682 55.189 56.100 -0.382 0.000 0.896 133 R CB 2.020 32.120 30.300 -0.333 0.000 1.187 133 R HN 0.499 nan 8.270 nan 0.000 0.440 134 I N 4.627 125.091 120.570 -0.176 0.000 2.389 134 I HA 0.468 4.639 4.170 0.003 0.000 0.288 134 I C -0.032 176.015 176.117 -0.118 0.000 0.999 134 I CA -0.539 60.692 61.300 -0.116 0.000 1.129 134 I CB 1.561 39.499 38.000 -0.104 0.000 1.288 134 I HN 0.353 nan 8.210 nan 0.000 0.444 135 I N 5.953 126.470 120.570 -0.088 0.000 2.418 135 I HA 0.334 4.506 4.170 0.003 0.000 0.287 135 I C -0.664 175.414 176.117 -0.065 0.000 1.008 135 I CA -0.534 60.714 61.300 -0.088 0.000 1.104 135 I CB 1.624 39.580 38.000 -0.073 0.000 1.264 135 I HN 0.570 nan 8.210 nan 0.000 0.438 136 N N 6.728 125.384 118.700 -0.074 0.000 2.419 136 N HA 0.398 5.140 4.740 0.003 0.000 0.277 136 N C -0.702 174.773 175.510 -0.059 0.000 1.006 136 N CA -0.760 52.252 53.050 -0.063 0.000 0.923 136 N CB 1.770 40.215 38.487 -0.072 0.000 1.140 136 N HN 0.375 nan 8.380 nan 0.000 0.488 137 I N 2.862 123.406 120.570 -0.045 0.000 2.278 137 I HA 0.143 4.315 4.170 0.003 0.000 0.296 137 I C 1.060 177.142 176.117 -0.058 0.000 1.121 137 I CA 0.109 61.387 61.300 -0.035 0.000 1.267 137 I CB -0.573 37.420 38.000 -0.011 0.000 1.447 137 I HN 0.636 nan 8.210 nan 0.000 0.509 138 A N 5.145 127.918 122.820 -0.078 0.000 3.819 138 A HA 0.684 5.006 4.320 0.003 0.000 0.178 138 A C 0.629 178.147 177.584 -0.110 0.000 1.817 138 A CA 0.335 52.301 52.037 -0.117 0.000 1.119 138 A CB 0.318 19.238 19.000 -0.132 0.000 1.166 138 A HN 0.615 nan 8.150 nan 0.000 0.392 139 S N -3.902 111.715 115.700 -0.137 0.000 2.710 139 S HA 0.223 4.694 4.470 0.003 0.000 0.274 139 S C 0.552 174.980 174.600 -0.287 0.000 1.029 139 S CA 0.208 58.313 58.200 -0.159 0.000 0.864 139 S CB 0.235 63.423 63.200 -0.019 0.000 1.103 139 S HN 1.785 nan 8.310 nan 0.000 0.460 140 V N 1.066 120.664 119.914 -0.527 0.000 2.546 140 V HA -0.092 4.030 4.120 0.003 0.000 0.254 140 V C 1.862 177.599 176.094 -0.596 0.000 1.076 140 V CA 2.104 63.950 62.300 -0.756 0.000 1.087 140 V CB -1.280 29.607 31.823 -1.561 0.000 0.674 140 V HN 0.886 nan 8.190 nan 0.000 0.470 141 H N 1.033 119.926 119.070 -0.294 0.000 2.556 141 H HA 0.221 4.778 4.556 0.003 0.000 0.268 141 H C 2.231 177.553 175.328 -0.009 0.000 0.996 141 H CA 0.889 56.906 56.048 -0.051 0.000 1.157 141 H CB -0.008 29.849 29.762 0.159 0.000 1.355 141 H HN 0.608 nan 8.280 nan 0.000 0.597 142 G N -0.212 108.505 108.800 -0.139 0.000 2.813 142 G HA2 0.030 3.992 3.960 0.003 0.000 0.209 142 G HA3 0.030 3.992 3.960 0.003 0.000 0.209 142 G C 1.414 175.768 174.900 -0.910 0.000 1.150 142 G CA 0.048 44.910 45.100 -0.397 0.000 0.785 142 G HN 0.297 nan 8.290 nan 0.000 0.535 143 L N -0.612 120.301 121.223 -0.518 0.000 2.766 143 L HA 0.310 4.652 4.340 0.003 0.000 0.241 143 L C 0.342 177.201 176.870 -0.018 0.000 1.080 143 L CA -0.038 54.599 54.840 -0.339 0.000 0.909 143 L CB 0.885 42.826 42.059 -0.197 0.000 1.277 143 L HN 0.103 nan 8.230 nan 0.000 0.510 144 V N -3.723 116.264 119.914 0.122 0.000 3.181 144 V HA 0.920 5.042 4.120 0.003 0.000 0.308 144 V C -0.160 176.161 176.094 0.378 0.000 1.214 144 V CA -0.567 61.883 62.300 0.250 0.000 1.053 144 V CB 1.159 33.096 31.823 0.189 0.000 1.069 144 V HN -0.028 nan 8.190 nan 0.000 0.441 145 G N 0.099 109.080 108.800 0.302 0.000 2.462 145 G HA2 0.679 4.641 3.960 0.003 0.000 0.319 145 G HA3 0.679 4.641 3.960 0.003 0.000 0.319 145 G C -0.653 174.465 174.900 0.363 0.000 1.171 145 G CA -0.527 44.746 45.100 0.288 0.000 0.920 145 G HN 1.018 nan 8.290 nan 0.000 0.499 146 S N -1.098 114.764 115.700 0.270 0.000 2.569 146 S HA 0.636 5.108 4.470 0.003 0.000 0.280 146 S C 0.235 174.911 174.600 0.126 0.000 1.111 146 S CA -0.624 57.722 58.200 0.243 0.000 0.887 146 S CB 1.731 65.136 63.200 0.342 0.000 1.095 146 S HN 1.063 nan 8.310 nan 0.000 0.476 147 T N -0.530 114.099 114.554 0.125 0.000 2.903 147 T HA 0.460 4.812 4.350 0.003 0.000 0.314 147 T C 1.387 176.151 174.700 0.107 0.000 1.078 147 T CA 0.408 62.569 62.100 0.102 0.000 1.114 147 T CB 0.221 69.144 68.868 0.091 0.000 0.987 147 T HN 1.606 nan 8.240 nan 0.000 0.548 148 G N 1.857 110.732 108.800 0.125 0.000 2.212 148 G HA2 -0.287 3.675 3.960 0.003 0.000 0.266 148 G HA3 -0.287 3.675 3.960 0.003 0.000 0.266 148 G C 0.361 175.401 174.900 0.234 0.000 0.978 148 G CA 0.449 45.650 45.100 0.169 0.000 0.632 148 G HN 0.829 nan 8.290 nan 0.000 0.537 149 K N 0.322 120.813 120.400 0.151 0.000 2.861 149 K HA 0.644 4.966 4.320 0.003 0.000 0.210 149 K C 2.042 178.694 176.600 0.087 0.000 1.112 149 K CA 0.302 56.667 56.287 0.131 0.000 1.076 149 K CB 0.465 32.916 32.500 -0.082 0.000 0.853 149 K HN 0.352 nan 8.250 nan 0.000 0.463 150 A N 1.268 124.097 122.820 0.014 0.000 1.873 150 A HA -0.255 4.067 4.320 0.003 0.000 0.218 150 A C 2.301 179.830 177.584 -0.092 0.000 1.193 150 A CA 2.420 54.406 52.037 -0.085 0.000 0.629 150 A CB -0.543 18.355 19.000 -0.170 0.000 0.826 150 A HN 0.438 nan 8.150 nan 0.000 0.447 151 A N -2.184 120.429 122.820 -0.345 0.000 1.898 151 A HA -0.052 4.270 4.320 0.003 0.000 0.216 151 A C 2.175 179.623 177.584 -0.227 0.000 1.181 151 A CA 1.612 53.376 52.037 -0.456 0.000 0.620 151 A CB -0.783 17.962 19.000 -0.425 0.000 0.819 151 A HN 0.718 nan 8.150 nan 0.000 0.442 152 Y N 0.514 120.747 120.300 -0.111 0.000 2.145 152 Y HA -0.186 4.365 4.550 0.003 0.000 0.286 152 Y C 2.398 178.264 175.900 -0.057 0.000 1.145 152 Y CA 2.082 60.146 58.100 -0.060 0.000 1.148 152 Y CB -0.183 38.272 38.460 -0.009 0.000 0.981 152 Y HN 0.077 nan 8.280 nan 0.000 0.507 153 V N 0.282 120.266 119.914 0.117 0.000 2.343 153 V HA -0.335 3.787 4.120 0.003 0.000 0.247 153 V C 2.622 178.731 176.094 0.024 0.000 1.051 153 V CA 1.735 64.100 62.300 0.109 0.000 1.036 153 V CB -1.566 30.302 31.823 0.076 0.000 0.654 153 V HN 0.567 nan 8.190 nan 0.000 0.451 154 A N 0.135 122.915 122.820 -0.067 0.000 1.877 154 A HA -0.152 4.170 4.320 0.003 0.000 0.216 154 A C 2.450 179.975 177.584 -0.099 0.000 1.186 154 A CA 2.284 54.272 52.037 -0.080 0.000 0.620 154 A CB -0.906 18.068 19.000 -0.044 0.000 0.822 154 A HN 0.573 nan 8.150 nan 0.000 0.443 155 A N -0.446 122.251 122.820 -0.206 0.000 1.877 155 A HA -0.158 4.164 4.320 0.003 0.000 0.216 155 A C 2.101 179.582 177.584 -0.171 0.000 1.186 155 A CA 1.852 53.761 52.037 -0.214 0.000 0.620 155 A CB -0.367 18.467 19.000 -0.276 0.000 0.822 155 A HN 0.371 nan 8.150 nan 0.000 0.443 156 K N -0.799 119.476 120.400 -0.209 0.000 2.097 156 K HA -0.124 4.197 4.320 0.003 0.000 0.205 156 K C 1.832 178.381 176.600 -0.085 0.000 1.050 156 K CA 1.671 57.840 56.287 -0.197 0.000 0.938 156 K CB -0.601 31.730 32.500 -0.282 0.000 0.718 156 K HN 0.691 nan 8.250 nan 0.000 0.442 157 H N 0.029 119.033 119.070 -0.110 0.000 2.353 157 H HA -0.063 4.495 4.556 0.003 0.000 0.300 157 H C 2.139 177.422 175.328 -0.074 0.000 1.090 157 H CA 1.850 57.856 56.048 -0.070 0.000 1.327 157 H CB -0.547 29.191 29.762 -0.040 0.000 1.383 157 H HN 0.368 nan 8.280 nan 0.000 0.508 158 G N -0.122 108.701 108.800 0.039 0.000 2.469 158 G HA2 -0.263 3.699 3.960 0.003 0.000 0.219 158 G HA3 -0.263 3.699 3.960 0.003 0.000 0.219 158 G C 1.845 176.713 174.900 -0.052 0.000 1.150 158 G CA 1.380 46.466 45.100 -0.022 0.000 0.763 158 G HN 0.318 nan 8.290 nan 0.000 0.561 159 V N 0.385 120.255 119.914 -0.074 0.000 2.343 159 V HA -0.166 3.956 4.120 0.003 0.000 0.247 159 V C 3.038 179.082 176.094 -0.083 0.000 1.051 159 V CA 1.468 63.719 62.300 -0.082 0.000 1.036 159 V CB -0.367 31.395 31.823 -0.102 0.000 0.654 159 V HN 0.256 nan 8.190 nan 0.000 0.451 160 V N 0.948 120.803 119.914 -0.098 0.000 2.332 160 V HA -0.215 3.907 4.120 0.003 0.000 0.248 160 V C 2.590 178.639 176.094 -0.075 0.000 1.055 160 V CA 2.269 64.507 62.300 -0.104 0.000 1.038 160 V CB -1.373 30.359 31.823 -0.153 0.000 0.651 160 V HN 0.619 nan 8.190 nan 0.000 0.450 161 G N -0.344 108.421 108.800 -0.057 0.000 2.404 161 G HA2 -0.233 3.728 3.960 0.003 0.000 0.215 161 G HA3 -0.233 3.728 3.960 0.003 0.000 0.215 161 G C 1.568 176.438 174.900 -0.050 0.000 1.174 161 G CA 1.043 46.117 45.100 -0.043 0.000 0.780 161 G HN 0.434 nan 8.290 nan 0.000 0.537 162 L N 1.154 122.345 121.223 -0.054 0.000 2.012 162 L HA -0.050 4.292 4.340 0.003 0.000 0.210 162 L C 2.914 179.753 176.870 -0.050 0.000 1.073 162 L CA 2.685 57.495 54.840 -0.051 0.000 0.748 162 L CB -1.102 40.931 42.059 -0.044 0.000 0.891 162 L HN 0.209 nan 8.230 nan 0.000 0.431 163 T N -0.041 114.476 114.554 -0.061 0.000 2.653 163 T HA -0.274 4.078 4.350 0.003 0.000 0.268 163 T C 1.815 176.472 174.700 -0.072 0.000 1.035 163 T CA 2.154 64.209 62.100 -0.074 0.000 1.154 163 T CB -0.265 68.550 68.868 -0.089 0.000 0.862 163 T HN 0.430 nan 8.240 nan 0.000 0.441 164 K N 0.497 120.859 120.400 -0.062 0.000 2.026 164 K HA -0.044 4.278 4.320 0.003 0.000 0.208 164 K C 2.379 178.950 176.600 -0.049 0.000 1.048 164 K CA 1.080 57.335 56.287 -0.053 0.000 0.929 164 K CB -0.590 31.884 32.500 -0.042 0.000 0.713 164 K HN 0.163 nan 8.250 nan 0.000 0.439 165 V N 1.410 121.297 119.914 -0.045 0.000 2.255 165 V HA -0.247 3.875 4.120 0.003 0.000 0.247 165 V C 2.342 178.411 176.094 -0.042 0.000 1.051 165 V CA 1.707 63.983 62.300 -0.041 0.000 1.018 165 V CB -0.455 31.344 31.823 -0.040 0.000 0.641 165 V HN 0.101 nan 8.190 nan 0.000 0.445 166 V N 0.880 120.766 119.914 -0.046 0.000 2.358 166 V HA -0.155 3.967 4.120 0.003 0.000 0.246 166 V C 2.648 178.701 176.094 -0.067 0.000 1.047 166 V CA 2.062 64.331 62.300 -0.052 0.000 1.035 166 V CB -1.466 30.325 31.823 -0.054 0.000 0.658 166 V HN 0.617 nan 8.190 nan 0.000 0.452 167 G N -0.155 108.600 108.800 -0.075 0.000 2.422 167 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 167 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 167 G C 1.583 176.442 174.900 -0.067 0.000 1.146 167 G CA 0.913 45.963 45.100 -0.084 0.000 0.769 167 G HN 0.470 nan 8.290 nan 0.000 0.547 168 L N -0.115 121.076 121.223 -0.053 0.000 2.044 168 L HA 0.009 4.351 4.340 0.003 0.000 0.205 168 L C 2.867 179.712 176.870 -0.041 0.000 1.075 168 L CA 1.098 55.913 54.840 -0.042 0.000 0.747 168 L CB -0.426 41.612 42.059 -0.034 0.000 0.903 168 L HN 0.243 nan 8.230 nan 0.000 0.435 169 E N -0.308 119.867 120.200 -0.042 0.000 2.153 169 E HA -0.190 4.162 4.350 0.003 0.000 0.194 169 E C 1.832 178.406 176.600 -0.044 0.000 0.988 169 E CA 1.789 58.167 56.400 -0.038 0.000 0.811 169 E CB -0.077 29.602 29.700 -0.034 0.000 0.746 169 E HN 0.567 nan 8.360 nan 0.000 0.466 170 T N -2.220 112.299 114.554 -0.058 0.000 3.107 170 T HA 0.355 4.707 4.350 0.003 0.000 0.249 170 T C 1.759 176.418 174.700 -0.069 0.000 1.096 170 T CA 0.347 62.405 62.100 -0.069 0.000 1.012 170 T CB 0.482 69.293 68.868 -0.093 0.000 0.977 170 T HN 0.099 nan 8.240 nan 0.000 0.527 171 A N 2.528 125.313 122.820 -0.058 0.000 1.978 171 A HA -0.052 4.270 4.320 0.003 0.000 0.220 171 A C 2.514 180.070 177.584 -0.046 0.000 1.170 171 A CA 1.872 53.877 52.037 -0.054 0.000 0.636 171 A CB -1.250 17.725 19.000 -0.042 0.000 0.810 171 A HN 0.696 nan 8.150 nan 0.000 0.448 172 T N -1.971 112.560 114.554 -0.039 0.000 3.169 172 T HA 0.272 4.624 4.350 0.003 0.000 0.250 172 T C 0.747 175.428 174.700 -0.032 0.000 1.111 172 T CA 0.542 62.624 62.100 -0.030 0.000 1.010 172 T CB -0.589 68.266 68.868 -0.022 0.000 0.984 172 T HN 0.581 nan 8.240 nan 0.000 0.537 173 S N 0.800 116.472 115.700 -0.046 0.000 2.786 173 S HA 0.485 4.957 4.470 0.003 0.000 0.307 173 S C 0.361 174.920 174.600 -0.069 0.000 1.121 173 S CA -1.014 57.158 58.200 -0.048 0.000 0.975 173 S CB 0.911 64.079 63.200 -0.055 0.000 1.220 173 S HN 0.091 nan 8.310 nan 0.000 0.550 174 N N 0.152 118.810 118.700 -0.070 0.000 2.322 174 N HA 0.215 4.956 4.740 0.003 0.000 0.216 174 N C -0.734 174.602 175.510 -0.289 0.000 1.144 174 N CA 0.086 53.064 53.050 -0.120 0.000 0.830 174 N CB 0.074 38.557 38.487 -0.006 0.000 1.034 174 N HN 0.371 nan 8.380 nan 0.000 0.484 175 V N 0.963 120.734 119.914 -0.238 0.000 2.394 175 V HA 0.362 4.484 4.120 0.003 0.000 0.282 175 V C 0.609 176.546 176.094 -0.263 0.000 1.031 175 V CA -0.733 61.385 62.300 -0.303 0.000 0.881 175 V CB 1.388 33.092 31.823 -0.197 0.000 0.982 175 V HN 0.197 nan 8.190 nan 0.000 0.451 176 T N 1.121 115.484 114.554 -0.318 0.000 2.940 176 T HA 0.662 5.013 4.350 0.003 0.000 0.288 176 T C -0.596 173.970 174.700 -0.222 0.000 1.033 176 T CA -0.746 61.207 62.100 -0.246 0.000 1.033 176 T CB 1.766 70.479 68.868 -0.258 0.000 1.079 176 T HN 0.771 nan 8.240 nan 0.000 0.496 177 C N 3.042 122.232 119.300 -0.184 0.000 2.535 177 C HA 0.821 5.283 4.460 0.003 0.000 0.319 177 C C -1.315 173.569 174.990 -0.176 0.000 1.171 177 C CA -0.388 58.532 59.018 -0.164 0.000 1.394 177 C CB 0.133 27.797 27.740 -0.127 0.000 1.990 177 C HN 1.010 nan 8.230 nan 0.000 0.466 178 N N 2.299 120.886 118.700 -0.189 0.000 2.732 178 N HA 0.768 5.510 4.740 0.003 0.000 0.259 178 N C -1.298 174.102 175.510 -0.184 0.000 1.402 178 N CA -0.353 52.560 53.050 -0.228 0.000 0.829 178 N CB 2.160 40.437 38.487 -0.350 0.000 1.495 178 N HN 0.930 nan 8.380 nan 0.000 0.511 179 A N 0.596 123.308 122.820 -0.180 0.000 2.374 179 A HA 0.806 5.128 4.320 0.003 0.000 0.317 179 A C -0.742 176.787 177.584 -0.091 0.000 1.094 179 A CA -0.525 51.440 52.037 -0.120 0.000 0.765 179 A CB 0.814 19.754 19.000 -0.101 0.000 1.268 179 A HN 0.566 nan 8.150 nan 0.000 0.438 180 I N 0.545 121.086 120.570 -0.049 0.000 2.441 180 I HA 0.316 4.487 4.170 0.003 0.000 0.295 180 I C -0.803 175.305 176.117 -0.015 0.000 0.994 180 I CA -0.376 60.929 61.300 0.008 0.000 1.144 180 I CB 1.896 39.916 38.000 0.033 0.000 1.314 180 I HN 0.555 nan 8.210 nan 0.000 0.445 181 C N 7.193 126.486 119.300 -0.010 0.000 2.357 181 C HA 0.384 4.846 4.460 0.003 0.000 0.300 181 C C -2.330 172.601 174.990 -0.098 0.000 1.074 181 C CA -1.539 57.430 59.018 -0.081 0.000 1.566 181 C CB -0.318 27.354 27.740 -0.112 0.000 1.791 181 C HN 0.416 nan 8.230 nan 0.000 0.415 182 P HA 0.293 nan 4.420 nan 0.000 0.275 182 P C 0.516 177.692 177.300 -0.207 0.000 1.228 182 P CA 0.565 63.626 63.100 -0.066 0.000 0.786 182 P CB 0.778 32.485 31.700 0.011 0.000 0.927 183 G N 0.747 109.458 108.800 -0.148 0.000 2.504 183 G HA2 0.184 4.145 3.960 0.003 0.000 0.257 183 G HA3 0.184 4.145 3.960 0.003 0.000 0.257 183 G C -1.028 173.898 174.900 0.043 0.000 1.451 183 G CA -0.887 44.080 45.100 -0.222 0.000 1.059 183 G HN 0.424 nan 8.290 nan 0.000 0.550 184 W N -0.555 120.941 121.300 0.326 0.000 2.264 184 W HA 0.413 5.074 4.660 0.003 0.000 0.331 184 W C -0.225 176.551 176.519 0.427 0.000 1.364 184 W CA -0.537 57.040 57.345 0.387 0.000 1.253 184 W CB 0.512 30.237 29.460 0.443 0.000 1.215 184 W HN 0.041 nan 8.180 nan 0.000 0.561 185 V N 5.393 125.658 119.914 0.586 0.000 2.588 185 V HA 0.199 4.321 4.120 0.003 0.000 0.304 185 V C -0.432 175.712 176.094 0.083 0.000 1.042 185 V CA -1.232 61.271 62.300 0.338 0.000 0.877 185 V CB 1.607 33.545 31.823 0.191 0.000 0.996 185 V HN 0.256 nan 8.190 nan 0.000 0.425 186 L N 6.116 127.129 121.223 -0.350 0.000 2.454 186 L HA 0.512 4.853 4.340 0.003 0.000 0.284 186 L C 0.541 177.269 176.870 -0.237 0.000 1.139 186 L CA 0.988 55.462 54.840 -0.609 0.000 0.911 186 L CB -0.085 41.305 42.059 -1.115 0.000 1.262 186 L HN 1.032 nan 8.230 nan 0.000 0.453 187 T N 1.518 116.006 114.554 -0.110 0.000 2.864 187 T HA 0.558 4.909 4.350 0.003 0.000 0.289 187 T C -2.049 172.636 174.700 -0.024 0.000 1.082 187 T CA -1.654 60.420 62.100 -0.043 0.000 1.009 187 T CB 1.367 70.244 68.868 0.015 0.000 1.234 187 T HN 0.146 nan 8.240 nan 0.000 0.526 188 P HA -0.100 nan 4.420 nan 0.000 0.218 188 P C 1.738 179.056 177.300 0.030 0.000 1.152 188 P CA 0.778 63.885 63.100 0.011 0.000 0.857 188 P CB -0.053 31.662 31.700 0.025 0.000 0.787 189 L N -1.189 120.067 121.223 0.055 0.000 2.043 189 L HA -0.188 4.154 4.340 0.003 0.000 0.212 189 L C 2.071 178.994 176.870 0.088 0.000 1.075 189 L CA 1.672 56.559 54.840 0.078 0.000 0.752 189 L CB -0.429 41.694 42.059 0.107 0.000 0.891 189 L HN -0.135 nan 8.230 nan 0.000 0.432 190 V N -1.322 118.650 119.914 0.096 0.000 2.500 190 V HA -0.171 3.950 4.120 0.003 0.000 0.243 190 V C 2.227 178.319 176.094 -0.003 0.000 1.039 190 V CA 1.279 63.639 62.300 0.100 0.000 1.053 190 V CB -0.077 31.849 31.823 0.171 0.000 0.695 190 V HN 0.447 nan 8.190 nan 0.000 0.463 191 Q N 0.930 120.714 119.800 -0.026 0.000 2.181 191 Q HA -0.222 4.120 4.340 0.003 0.000 0.205 191 Q C 2.174 178.159 176.000 -0.026 0.000 0.980 191 Q CA 1.752 57.530 55.803 -0.042 0.000 0.862 191 Q CB -0.408 28.301 28.738 -0.048 0.000 0.905 191 Q HN 0.469 nan 8.270 nan 0.000 0.429 192 K N -0.083 120.312 120.400 -0.009 0.000 2.057 192 K HA -0.173 4.149 4.320 0.003 0.000 0.207 192 K C 1.924 178.514 176.600 -0.017 0.000 1.049 192 K CA 1.709 57.991 56.287 -0.007 0.000 0.931 192 K CB 0.006 32.509 32.500 0.005 0.000 0.714 192 K HN 0.436 nan 8.250 nan 0.000 0.440 193 Q N 0.202 119.995 119.800 -0.012 0.000 2.079 193 Q HA -0.074 4.268 4.340 0.003 0.000 0.200 193 Q C 2.256 178.226 176.000 -0.050 0.000 0.974 193 Q CA 1.350 57.142 55.803 -0.019 0.000 0.840 193 Q CB -0.086 28.662 28.738 0.017 0.000 0.898 193 Q HN 0.325 nan 8.270 nan 0.000 0.430 194 I N 1.182 121.708 120.570 -0.073 0.000 2.163 194 I HA -0.306 3.865 4.170 0.003 0.000 0.243 194 I C 1.612 177.704 176.117 -0.042 0.000 1.085 194 I CA 1.124 62.381 61.300 -0.071 0.000 1.347 194 I CB -0.339 37.624 38.000 -0.062 0.000 1.044 194 I HN 0.161 nan 8.210 nan 0.000 0.408 195 D N 0.903 121.284 120.400 -0.032 0.000 2.123 195 D HA -0.185 4.456 4.640 0.003 0.000 0.196 195 D C 1.798 178.086 176.300 -0.021 0.000 0.992 195 D CA 1.355 55.341 54.000 -0.022 0.000 0.833 195 D CB -0.400 40.389 40.800 -0.018 0.000 0.954 195 D HN 0.297 nan 8.370 nan 0.000 0.455 196 D N 0.038 120.424 120.400 -0.024 0.000 2.144 196 D HA -0.066 4.576 4.640 0.003 0.000 0.200 196 D C 1.337 177.626 176.300 -0.019 0.000 0.978 196 D CA 0.474 54.460 54.000 -0.022 0.000 0.833 196 D CB 0.034 40.817 40.800 -0.028 0.000 0.961 196 D HN 0.132 nan 8.370 nan 0.000 0.470 207 A N 1.218 124.045 122.820 0.011 0.000 2.015 207 A HA -0.176 4.146 4.320 0.003 0.000 0.219 207 A C 2.008 179.565 177.584 -0.046 0.000 1.163 207 A CA 1.867 53.893 52.037 -0.020 0.000 0.646 207 A CB -0.276 18.710 19.000 -0.023 0.000 0.806 207 A HN 0.353 nan 8.150 nan 0.000 0.448 208 Q N -1.069 118.724 119.800 -0.011 0.000 2.049 208 Q HA -0.249 4.093 4.340 0.003 0.000 0.198 208 Q C 2.004 177.970 176.000 -0.058 0.000 0.971 208 Q CA 1.859 57.656 55.803 -0.011 0.000 0.833 208 Q CB -0.337 28.450 28.738 0.081 0.000 0.896 208 Q HN 0.825 nan 8.270 nan 0.000 0.434 209 H N 0.558 119.575 119.070 -0.087 0.000 2.353 209 H HA -0.115 4.443 4.556 0.003 0.000 0.300 209 H C 1.322 176.585 175.328 -0.109 0.000 1.090 209 H CA 2.183 58.171 56.048 -0.101 0.000 1.327 209 H CB -0.048 29.676 29.762 -0.063 0.000 1.383 209 H HN 0.382 nan 8.280 nan 0.000 0.508 210 D N 0.144 120.441 120.400 -0.173 0.000 2.117 210 D HA -0.150 4.491 4.640 0.003 0.000 0.197 210 D C 2.414 178.584 176.300 -0.216 0.000 0.987 210 D CA 1.083 54.960 54.000 -0.205 0.000 0.829 210 D CB -0.547 40.202 40.800 -0.085 0.000 0.961 210 D HN 0.398 nan 8.370 nan 0.000 0.460 211 L N 0.135 121.221 121.223 -0.227 0.000 1.989 211 L HA -0.204 4.138 4.340 0.003 0.000 0.211 211 L C 2.091 178.753 176.870 -0.346 0.000 1.071 211 L CA 1.262 55.910 54.840 -0.320 0.000 0.749 211 L CB -0.273 41.493 42.059 -0.488 0.000 0.890 211 L HN -0.018 nan 8.230 nan 0.000 0.431 212 L N 0.092 121.063 121.223 -0.420 0.000 1.989 212 L HA -0.192 4.150 4.340 0.003 0.000 0.211 212 L C 2.801 179.556 176.870 -0.191 0.000 1.071 212 L CA 2.150 56.811 54.840 -0.297 0.000 0.749 212 L CB -1.765 40.065 42.059 -0.382 0.000 0.890 212 L HN 0.424 nan 8.230 nan 0.000 0.431 213 A N -1.063 121.565 122.820 -0.320 0.000 1.940 213 A HA -0.235 4.087 4.320 0.003 0.000 0.219 213 A C 2.207 179.670 177.584 -0.203 0.000 1.176 213 A CA 1.733 53.586 52.037 -0.305 0.000 0.631 213 A CB -0.514 18.203 19.000 -0.472 0.000 0.814 213 A HN 0.521 nan 8.150 nan 0.000 0.446 214 E N -0.909 119.189 120.200 -0.171 0.000 2.153 214 E HA -0.131 4.221 4.350 0.003 0.000 0.194 214 E C 1.506 177.965 176.600 -0.236 0.000 0.988 214 E CA 1.193 57.507 56.400 -0.144 0.000 0.811 214 E CB 0.096 29.750 29.700 -0.077 0.000 0.746 214 E HN 0.360 nan 8.360 nan 0.000 0.466 215 K N -0.721 119.485 120.400 -0.322 0.000 2.511 215 K HA 0.135 4.457 4.320 0.003 0.000 0.209 215 K C 0.116 176.245 176.600 -0.786 0.000 1.301 215 K CA 0.131 55.913 56.287 -0.842 0.000 0.967 215 K CB 1.091 32.691 32.500 -1.499 0.000 1.109 215 K HN -0.048 nan 8.250 nan 0.000 0.561 216 Q N 1.568 121.193 119.800 -0.292 0.000 2.558 216 Q HA 0.224 4.566 4.340 0.003 0.000 0.252 216 Q C -2.279 173.692 176.000 -0.049 0.000 1.015 216 Q CA -1.883 53.884 55.803 -0.059 0.000 0.720 216 Q CB 1.622 30.480 28.738 0.200 0.000 1.215 216 Q HN -0.188 nan 8.270 nan 0.000 0.500 217 P HA -0.229 nan 4.420 nan 0.000 0.218 217 P C 1.016 178.305 177.300 -0.018 0.000 1.146 217 P CA 1.546 64.620 63.100 -0.044 0.000 0.813 217 P CB 0.243 31.924 31.700 -0.032 0.000 0.778 218 S N -0.628 115.074 115.700 0.004 0.000 2.447 218 S HA -0.093 4.378 4.470 0.003 0.000 0.233 218 S C 1.253 175.853 174.600 0.001 0.000 1.006 218 S CA 0.591 58.798 58.200 0.012 0.000 0.957 218 S CB -1.282 61.939 63.200 0.034 0.000 0.773 218 S HN 0.129 nan 8.310 nan 0.000 0.507 219 L N -0.831 120.376 121.223 -0.026 0.000 4.232 219 L HA -0.206 4.135 4.340 0.003 0.000 0.415 219 L C 0.220 177.041 176.870 -0.082 0.000 1.168 219 L CA 0.300 55.108 54.840 -0.053 0.000 0.966 219 L CB -2.700 39.371 42.059 0.019 0.000 2.052 219 L HN 0.633 nan 8.230 nan 0.000 0.887 220 A N -0.661 122.115 122.820 -0.073 0.000 2.414 220 A HA 0.797 5.118 4.320 0.003 0.000 0.306 220 A C -0.458 177.108 177.584 -0.031 0.000 1.054 220 A CA -0.439 51.572 52.037 -0.043 0.000 0.724 220 A CB 0.887 19.919 19.000 0.052 0.000 1.267 220 A HN 0.067 nan 8.150 nan 0.000 0.418 221 F N 1.113 121.144 119.950 0.134 0.000 2.459 221 F HA 0.335 4.863 4.527 0.003 0.000 0.346 221 F C 0.882 176.775 175.800 0.156 0.000 1.128 221 F CA 0.181 58.279 58.000 0.164 0.000 1.268 221 F CB 1.039 40.112 39.000 0.121 0.000 1.161 221 F HN 0.302 nan 8.300 nan 0.000 0.583 222 V N 1.534 121.684 119.914 0.392 0.000 2.732 222 V HA 0.247 4.369 4.120 0.003 0.000 0.297 222 V C 0.254 176.479 176.094 0.219 0.000 1.060 222 V CA -0.539 61.926 62.300 0.274 0.000 1.038 222 V CB 1.502 33.463 31.823 0.229 0.000 1.003 222 V HN 0.862 nan 8.190 nan 0.000 0.481 223 T N 1.901 116.537 114.554 0.137 0.000 2.895 223 T HA 0.426 4.777 4.350 0.003 0.000 0.283 223 T C -1.989 172.711 174.700 0.001 0.000 1.014 223 T CA -2.090 60.011 62.100 0.002 0.000 1.037 223 T CB 1.923 70.672 68.868 -0.197 0.000 1.006 223 T HN 0.385 nan 8.240 nan 0.000 0.468 224 P HA -0.119 nan 4.420 nan 0.000 0.216 224 P C 1.092 178.400 177.300 0.013 0.000 1.153 224 P CA 1.167 64.276 63.100 0.015 0.000 0.858 224 P CB 0.089 31.792 31.700 0.005 0.000 0.789 225 E N -1.422 118.752 120.200 -0.043 0.000 2.085 225 E HA -0.214 4.138 4.350 0.003 0.000 0.194 225 E C 1.958 178.610 176.600 0.087 0.000 0.994 225 E CA 1.390 57.782 56.400 -0.015 0.000 0.801 225 E CB -1.313 28.342 29.700 -0.075 0.000 0.743 225 E HN 0.536 nan 8.360 nan 0.000 0.453 226 H N 0.063 119.168 119.070 0.059 0.000 2.387 226 H HA -0.015 4.543 4.556 0.003 0.000 0.299 226 H C 2.039 177.406 175.328 0.064 0.000 1.090 226 H CA 0.869 56.953 56.048 0.060 0.000 1.332 226 H CB -0.071 29.727 29.762 0.060 0.000 1.386 226 H HN 0.049 nan 8.280 nan 0.000 0.516 227 L N -0.041 121.289 121.223 0.178 0.000 2.046 227 L HA -0.121 4.220 4.340 0.003 0.000 0.208 227 L C 2.883 179.818 176.870 0.107 0.000 1.077 227 L CA 1.020 55.935 54.840 0.126 0.000 0.747 227 L CB -0.652 41.465 42.059 0.096 0.000 0.896 227 L HN 0.386 nan 8.230 nan 0.000 0.432 228 G N -0.430 108.426 108.800 0.093 0.000 2.440 228 G HA2 -0.227 3.735 3.960 0.003 0.000 0.218 228 G HA3 -0.227 3.735 3.960 0.003 0.000 0.218 228 G C 1.446 176.404 174.900 0.098 0.000 1.154 228 G CA 0.405 45.551 45.100 0.078 0.000 0.767 228 G HN 0.311 nan 8.290 nan 0.000 0.552 229 E N 0.192 120.467 120.200 0.125 0.000 2.110 229 E HA -0.053 4.299 4.350 0.003 0.000 0.193 229 E C 2.463 179.166 176.600 0.171 0.000 0.988 229 E CA 0.290 56.772 56.400 0.138 0.000 0.804 229 E CB -0.291 29.494 29.700 0.141 0.000 0.745 229 E HN 0.425 nan 8.360 nan 0.000 0.458 230 L N 0.737 122.058 121.223 0.164 0.000 2.056 230 L HA -0.146 4.196 4.340 0.003 0.000 0.207 230 L C 2.382 179.383 176.870 0.218 0.000 1.078 230 L CA 0.831 55.797 54.840 0.209 0.000 0.749 230 L CB -0.114 42.053 42.059 0.180 0.000 0.901 230 L HN -0.008 nan 8.230 nan 0.000 0.433 231 V N 0.007 120.003 119.914 0.136 0.000 2.295 231 V HA -0.316 3.806 4.120 0.003 0.000 0.246 231 V C 2.436 178.586 176.094 0.094 0.000 1.049 231 V CA 1.712 64.064 62.300 0.086 0.000 1.024 231 V CB -0.502 31.352 31.823 0.051 0.000 0.648 231 V HN 0.405 nan 8.190 nan 0.000 0.447 232 L N -0.078 121.210 121.223 0.108 0.000 2.013 232 L HA -0.217 4.125 4.340 0.003 0.000 0.212 232 L C 2.205 179.146 176.870 0.119 0.000 1.073 232 L CA 2.242 57.141 54.840 0.099 0.000 0.753 232 L CB -0.922 41.193 42.059 0.093 0.000 0.890 232 L HN 0.370 nan 8.230 nan 0.000 0.432 233 F N -0.300 119.688 119.950 0.063 0.000 2.095 233 F HA -0.265 4.264 4.527 0.003 0.000 0.298 233 F C 2.098 177.932 175.800 0.056 0.000 1.104 233 F CA 1.977 60.023 58.000 0.078 0.000 1.232 233 F CB -0.346 38.724 39.000 0.117 0.000 0.987 233 F HN 0.072 nan 8.300 nan 0.000 0.475 234 L N -0.586 120.683 121.223 0.076 0.000 2.187 234 L HA -0.285 4.056 4.340 0.003 0.000 0.213 234 L C 2.351 179.125 176.870 -0.161 0.000 1.100 234 L CA 1.016 55.792 54.840 -0.106 0.000 0.765 234 L CB -0.935 41.080 42.059 -0.074 0.000 0.904 234 L HN 0.315 nan 8.230 nan 0.000 0.437 235 C N -0.670 118.591 119.300 -0.066 0.000 2.500 235 C HA 0.015 4.477 4.460 0.003 0.000 0.273 235 C C 1.920 176.953 174.990 0.072 0.000 1.428 235 C CA -0.057 58.984 59.018 0.039 0.000 1.766 235 C CB -1.225 26.591 27.740 0.125 0.000 1.817 235 C HN 0.572 nan 8.230 nan 0.000 0.543 236 S N 0.519 116.158 115.700 -0.102 0.000 2.645 236 S HA 0.173 4.645 4.470 0.003 0.000 0.266 236 S C 1.045 175.585 174.600 -0.101 0.000 1.258 236 S CA -0.135 58.003 58.200 -0.103 0.000 0.990 236 S CB 0.648 63.726 63.200 -0.204 0.000 0.967 236 S HN 0.326 nan 8.310 nan 0.000 0.556 237 E N 0.877 121.051 120.200 -0.043 0.000 2.160 237 E HA -0.152 4.200 4.350 0.003 0.000 0.195 237 E C 2.100 178.646 176.600 -0.090 0.000 0.991 237 E CA 1.475 57.863 56.400 -0.021 0.000 0.810 237 E CB -0.765 28.937 29.700 0.003 0.000 0.742 237 E HN 0.808 nan 8.360 nan 0.000 0.466 238 A N -0.032 122.678 122.820 -0.185 0.000 2.121 238 A HA -0.016 4.306 4.320 0.003 0.000 0.218 238 A C 2.165 179.583 177.584 -0.277 0.000 1.154 238 A CA 1.341 53.262 52.037 -0.194 0.000 0.679 238 A CB -0.410 18.491 19.000 -0.165 0.000 0.795 238 A HN 0.275 nan 8.150 nan 0.000 0.458 239 G N -0.290 108.264 108.800 -0.411 0.000 2.985 239 G HA2 0.105 4.067 3.960 0.003 0.000 0.209 239 G HA3 0.105 4.067 3.960 0.003 0.000 0.209 239 G C 1.530 176.331 174.900 -0.165 0.000 1.165 239 G CA 0.939 45.861 45.100 -0.297 0.000 0.776 239 G HN 0.696 nan 8.290 nan 0.000 0.541 240 S N -0.029 115.602 115.700 -0.115 0.000 2.423 240 S HA -0.055 4.417 4.470 0.003 0.000 0.231 240 S C 1.656 176.211 174.600 -0.076 0.000 1.014 240 S CA 0.772 58.917 58.200 -0.092 0.000 0.965 240 S CB 0.032 63.208 63.200 -0.041 0.000 0.785 240 S HN 0.256 nan 8.310 nan 0.000 0.495 241 Q N 0.940 120.716 119.800 -0.040 0.000 2.172 241 Q HA 0.397 4.739 4.340 0.003 0.000 0.217 241 Q C -0.625 175.369 176.000 -0.011 0.000 0.832 241 Q CA -0.052 55.738 55.803 -0.021 0.000 1.010 241 Q CB 0.862 29.606 28.738 0.010 0.000 1.133 241 Q HN 0.419 nan 8.270 nan 0.000 0.489 242 V N 2.036 121.920 119.914 -0.051 0.000 2.408 242 V HA 0.353 4.475 4.120 0.003 0.000 0.267 242 V C 0.182 176.178 176.094 -0.163 0.000 1.047 242 V CA -0.147 62.095 62.300 -0.097 0.000 0.937 242 V CB 0.618 32.305 31.823 -0.226 0.000 0.999 242 V HN 0.125 nan 8.190 nan 0.000 0.472 243 R N 3.370 123.795 120.500 -0.126 0.000 2.512 243 R HA 0.524 4.866 4.340 0.003 0.000 0.291 243 R C 0.667 176.904 176.300 -0.105 0.000 1.097 243 R CA -0.223 55.803 56.100 -0.123 0.000 0.940 243 R CB 1.830 32.078 30.300 -0.087 0.000 1.198 243 R HN 0.957 nan 8.270 nan 0.000 0.429 244 G N 1.380 110.103 108.800 -0.128 0.000 2.176 244 G HA2 -0.286 3.675 3.960 0.003 0.000 0.252 244 G HA3 -0.286 3.675 3.960 0.003 0.000 0.252 244 G C 0.054 174.898 174.900 -0.094 0.000 1.024 244 G CA 0.312 45.351 45.100 -0.101 0.000 0.755 244 G HN 0.777 nan 8.290 nan 0.000 0.507 245 A N -0.613 122.117 122.820 -0.149 0.000 2.279 245 A HA 0.989 5.311 4.320 0.003 0.000 0.303 245 A C 0.500 177.999 177.584 -0.141 0.000 1.108 245 A CA 0.414 52.378 52.037 -0.122 0.000 0.830 245 A CB 1.473 20.340 19.000 -0.222 0.000 1.106 245 A HN 2.090 nan 8.150 nan 0.000 0.493 246 A N 1.096 123.925 122.820 0.015 0.000 2.466 246 A HA 0.555 4.877 4.320 0.003 0.000 0.291 246 A C -1.524 176.203 177.584 0.238 0.000 1.234 246 A CA -0.290 51.762 52.037 0.026 0.000 0.752 246 A CB 0.160 19.146 19.000 -0.024 0.000 1.153 246 A HN 0.659 nan 8.150 nan 0.000 0.458 247 W N 3.298 124.567 121.300 -0.052 0.000 2.361 247 W HA 0.390 5.052 4.660 0.003 0.000 0.309 247 W C -0.003 176.479 176.519 -0.062 0.000 1.122 247 W CA -1.217 56.098 57.345 -0.049 0.000 1.208 247 W CB 1.033 30.475 29.460 -0.031 0.000 1.246 247 W HN 0.741 nan 8.180 nan 0.000 0.490 248 N N 1.837 120.602 118.700 0.109 0.000 2.456 248 N HA 0.451 5.193 4.740 0.003 0.000 0.288 248 N C -1.342 174.173 175.510 0.009 0.000 1.059 248 N CA -0.520 52.539 53.050 0.015 0.000 0.946 248 N CB 1.981 40.443 38.487 -0.041 0.000 1.150 248 N HN 0.091 nan 8.380 nan 0.000 0.479 249 V N 1.991 121.913 119.914 0.013 0.000 2.340 249 V HA 0.225 4.346 4.120 0.003 0.000 0.277 249 V C -0.603 175.513 176.094 0.036 0.000 1.017 249 V CA -0.581 61.737 62.300 0.030 0.000 0.820 249 V CB 0.710 32.571 31.823 0.063 0.000 1.028 249 V HN 0.932 nan 8.190 nan 0.000 0.436 250 D N 2.103 122.531 120.400 0.048 0.000 2.567 250 D HA 0.172 4.814 4.640 0.003 0.000 0.268 250 D C 1.237 177.631 176.300 0.155 0.000 1.448 250 D CA 0.408 54.458 54.000 0.084 0.000 0.811 250 D CB 0.263 41.077 40.800 0.022 0.000 1.192 250 D HN 0.762 nan 8.370 nan 0.000 0.488 251 G N 0.257 109.124 108.800 0.112 0.000 2.180 251 G HA2 -0.033 3.929 3.960 0.003 0.000 0.263 251 G HA3 -0.033 3.929 3.960 0.003 0.000 0.263 251 G C 1.253 176.202 174.900 0.083 0.000 0.989 251 G CA 0.856 46.016 45.100 0.100 0.000 0.692 251 G HN 1.538 nan 8.290 nan 0.000 0.526 252 G N -2.257 106.597 108.800 0.089 0.000 2.179 252 G HA2 -0.271 3.691 3.960 0.003 0.000 0.220 252 G HA3 -0.271 3.691 3.960 0.003 0.000 0.220 252 G C 1.162 176.132 174.900 0.116 0.000 0.990 252 G CA 0.854 45.995 45.100 0.069 0.000 0.646 252 G HN 1.072 nan 8.290 nan 0.000 0.517 253 W N 0.994 122.259 121.300 -0.059 0.000 2.318 253 W HA -0.026 4.636 4.660 0.003 0.000 0.313 253 W C 1.942 178.416 176.519 -0.076 0.000 1.221 253 W CA 2.046 59.341 57.345 -0.084 0.000 1.266 253 W CB -0.565 28.804 29.460 -0.152 0.000 1.150 253 W HN 0.310 nan 8.180 nan 0.000 0.496 254 L N 0.510 121.894 121.223 0.267 0.000 2.558 254 L HA 0.038 4.380 4.340 0.003 0.000 0.225 254 L C 2.501 179.420 176.870 0.082 0.000 1.128 254 L CA 0.601 55.532 54.840 0.151 0.000 0.868 254 L CB -1.008 41.075 42.059 0.040 0.000 1.006 254 L HN -0.112 nan 8.230 nan 0.000 0.454 255 A N 0.084 122.943 122.820 0.065 0.000 2.119 255 A HA -0.058 4.263 4.320 0.003 0.000 0.216 255 A C 1.140 178.738 177.584 0.024 0.000 1.152 255 A CA 0.459 52.514 52.037 0.029 0.000 0.708 255 A CB -0.189 18.820 19.000 0.014 0.000 0.805 255 A HN 0.551 nan 8.150 nan 0.000 0.460 256 Q N 0.000 119.818 119.800 0.031 0.000 2.315 256 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 256 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 256 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481