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 2izw_1_C DATA FIRST_RESID 28 DATA SEQUENCE GQQPTRQVTP VSAPAAMGTQ ITYRGPQVVT QYGDITPAKN SGSLVRVTSS DATA SEQUENCE ATAGTEVSGT VLFNVRNATE LPWLSGQGSR YSKYRVRYAH FTWEPIVGSN DATA SEQUENCE TNGEVAMAML YDVADVTSIT IERLMQTRGG TWGPIWSPTR KRLSYDPEHA DATA SEQUENCE SLPWYLSGVS SGAAAGNIQT PFQIAWAAQS SLVSTTLGRI MAEYLVELTD DATA SEQUENCE PVDVTINQ 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 28 G C 0.000 174.901 174.900 0.001 0.000 0.946 28 G CA 0.000 45.101 45.100 0.001 0.000 0.502 29 Q N 0.498 120.299 119.800 0.001 0.000 2.199 29 Q HA 0.640 4.980 4.340 -0.000 0.000 0.205 29 Q C -0.122 175.879 176.000 0.002 0.000 1.001 29 Q CA -0.725 55.078 55.803 0.002 0.000 1.019 29 Q CB 0.670 29.409 28.738 0.002 0.000 1.132 29 Q HN 0.420 nan 8.270 nan 0.000 0.530 30 Q N 0.796 120.597 119.800 0.002 0.000 2.237 30 Q HA 0.416 4.756 4.340 -0.000 0.000 0.219 30 Q C -1.984 174.018 176.000 0.003 0.000 0.999 30 Q CA -1.576 54.228 55.803 0.002 0.000 0.959 30 Q CB -0.906 27.833 28.738 0.002 0.000 1.173 30 Q HN 0.493 nan 8.270 nan 0.000 0.527 31 P HA 0.138 nan 4.420 nan 0.000 0.272 31 P C -0.165 177.137 177.300 0.004 0.000 1.230 31 P CA -0.093 63.010 63.100 0.004 0.000 0.788 31 P CB 0.735 32.438 31.700 0.004 0.000 0.949 32 T N -0.473 114.083 114.554 0.005 0.000 3.037 32 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 32 T C 0.949 175.652 174.700 0.006 0.000 1.073 32 T CA 0.412 62.515 62.100 0.005 0.000 1.091 32 T CB 0.052 68.923 68.868 0.005 0.000 0.935 32 T HN 0.610 nan 8.240 nan 0.000 0.488 33 R N 0.139 120.643 120.500 0.006 0.000 2.810 33 R HA 0.646 4.986 4.340 -0.000 0.000 0.266 33 R C -1.588 174.716 176.300 0.008 0.000 1.061 33 R CA -1.071 55.033 56.100 0.007 0.000 0.943 33 R CB 1.271 31.576 30.300 0.008 0.000 1.237 33 R HN -0.022 nan 8.270 nan 0.000 0.459 34 Q N 1.567 121.372 119.800 0.009 0.000 2.294 34 Q HA 0.370 4.710 4.340 -0.000 0.000 0.264 34 Q C -1.688 174.319 176.000 0.011 0.000 0.992 34 Q CA -0.771 55.037 55.803 0.009 0.000 0.747 34 Q CB 2.405 31.149 28.738 0.009 0.000 1.262 34 Q HN 0.491 nan 8.270 nan 0.000 0.452 35 V N 3.241 123.161 119.914 0.011 0.000 2.509 35 V HA 0.498 4.618 4.120 -0.000 0.000 0.284 35 V C -0.175 175.927 176.094 0.013 0.000 1.047 35 V CA -0.063 62.245 62.300 0.012 0.000 0.952 35 V CB 1.784 33.614 31.823 0.011 0.000 0.988 35 V HN 0.815 nan 8.190 nan 0.000 0.469 36 T N 6.023 120.587 114.554 0.017 0.000 2.890 36 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 36 T C -2.547 172.166 174.700 0.021 0.000 0.993 36 T CA -0.814 61.297 62.100 0.018 0.000 0.979 36 T CB 1.603 70.483 68.868 0.020 0.000 0.967 36 T HN 0.477 nan 8.240 nan 0.000 0.441 37 P HA 0.436 nan 4.420 nan 0.000 0.271 37 P C -1.057 176.261 177.300 0.030 0.000 1.220 37 P CA -0.397 62.716 63.100 0.023 0.000 0.768 37 P CB 0.602 32.313 31.700 0.019 0.000 0.848 38 V N 1.778 121.713 119.914 0.035 0.000 2.864 38 V HA 0.778 4.898 4.120 -0.000 0.000 0.314 38 V C -0.078 176.046 176.094 0.050 0.000 1.073 38 V CA -0.474 61.855 62.300 0.048 0.000 0.956 38 V CB 2.045 33.902 31.823 0.057 0.000 1.023 38 V HN 0.668 nan 8.190 nan 0.000 0.435 39 S N 1.644 117.383 115.700 0.066 0.000 2.565 39 S HA 0.876 5.346 4.470 -0.000 0.000 0.269 39 S C -1.374 173.281 174.600 0.092 0.000 1.153 39 S CA 0.132 58.367 58.200 0.059 0.000 0.835 39 S CB 1.938 65.164 63.200 0.043 0.000 1.122 39 S HN 1.675 nan 8.310 nan 0.000 0.462 40 A N 3.534 126.390 122.820 0.059 0.000 2.374 40 A HA 0.872 5.192 4.320 -0.000 0.000 0.305 40 A C -2.631 174.944 177.584 -0.016 0.000 1.053 40 A CA -1.281 50.790 52.037 0.057 0.000 0.726 40 A CB 0.903 19.877 19.000 -0.044 0.000 1.229 40 A HN 0.723 nan 8.150 nan 0.000 0.431 41 P HA 0.482 nan 4.420 nan 0.000 0.279 41 P C 0.853 178.108 177.300 -0.074 0.000 1.276 41 P CA 0.110 63.208 63.100 -0.003 0.000 0.801 41 P CB 1.287 33.020 31.700 0.055 0.000 1.127 42 A N 0.414 123.201 122.820 -0.054 0.000 1.933 42 A HA 0.293 4.613 4.320 -0.000 0.000 0.218 42 A C 1.117 178.662 177.584 -0.066 0.000 1.175 42 A CA 1.645 53.636 52.037 -0.076 0.000 0.628 42 A CB -0.831 18.144 19.000 -0.042 0.000 0.814 42 A HN 0.885 nan 8.150 nan 0.000 0.444 43 A N -1.693 121.126 122.820 -0.001 0.000 2.555 43 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 43 A C -0.741 176.910 177.584 0.112 0.000 1.060 43 A CA -0.436 51.637 52.037 0.062 0.000 0.710 43 A CB 0.698 19.723 19.000 0.042 0.000 1.282 43 A HN 0.193 nan 8.150 nan 0.000 0.399 44 M N 1.167 120.883 119.600 0.195 0.000 2.578 44 M HA 0.738 5.218 4.480 -0.000 0.000 0.321 44 M C 0.593 176.945 176.300 0.087 0.000 1.182 44 M CA 0.116 55.511 55.300 0.158 0.000 0.965 44 M CB 2.475 35.212 32.600 0.229 0.000 1.694 44 M HN 1.213 nan 8.290 nan 0.000 0.461 45 G N 0.193 109.012 108.800 0.031 0.000 2.500 45 G HA2 0.618 4.578 3.960 -0.000 0.000 0.299 45 G HA3 0.618 4.578 3.960 -0.000 0.000 0.299 45 G C -1.754 173.124 174.900 -0.036 0.000 1.242 45 G CA -0.437 44.651 45.100 -0.021 0.000 0.859 45 G HN 0.574 nan 8.290 nan 0.000 0.481 46 T N 0.627 115.149 114.554 -0.053 0.000 3.291 46 T HA 0.452 4.802 4.350 -0.000 0.000 0.344 46 T C -1.045 173.627 174.700 -0.045 0.000 1.293 46 T CA -0.541 61.530 62.100 -0.048 0.000 1.108 46 T CB 1.908 70.739 68.868 -0.062 0.000 1.231 46 T HN 0.539 nan 8.240 nan 0.000 0.474 47 Q N 2.017 121.798 119.800 -0.031 0.000 2.230 47 Q HA 0.701 5.041 4.340 -0.000 0.000 0.253 47 Q C -0.713 175.273 176.000 -0.023 0.000 0.919 47 Q CA -0.670 55.117 55.803 -0.026 0.000 0.908 47 Q CB 1.994 30.721 28.738 -0.018 0.000 1.245 47 Q HN 0.540 nan 8.270 nan 0.000 0.437 48 I N 1.606 122.165 120.570 -0.018 0.000 2.500 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 48 I C -0.781 175.343 176.117 0.012 0.000 1.063 48 I CA -0.518 60.778 61.300 -0.006 0.000 1.062 48 I CB 2.313 40.308 38.000 -0.007 0.000 1.223 48 I HN 0.467 nan 8.210 nan 0.000 0.435 49 T N 4.737 119.301 114.554 0.017 0.000 2.795 49 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 49 T C -0.669 174.072 174.700 0.068 0.000 0.980 49 T CA -0.320 61.801 62.100 0.035 0.000 1.012 49 T CB 0.842 69.715 68.868 0.009 0.000 0.936 49 T HN 0.265 nan 8.240 nan 0.000 0.457 50 Y N 3.121 123.388 120.300 -0.056 0.000 2.359 50 Y HA 0.251 4.801 4.550 -0.000 0.000 0.334 50 Y C 1.308 177.163 175.900 -0.076 0.000 1.058 50 Y CA -0.676 57.379 58.100 -0.075 0.000 1.244 50 Y CB 0.479 38.894 38.460 -0.077 0.000 1.187 50 Y HN 0.595 nan 8.280 nan 0.000 0.510 51 R N 3.358 123.566 120.500 -0.487 0.000 2.237 51 R HA 0.304 4.644 4.340 -0.000 0.000 0.195 51 R C 0.119 176.050 176.300 -0.616 0.000 0.956 51 R CA 0.561 56.406 56.100 -0.425 0.000 1.029 51 R CB 0.291 30.422 30.300 -0.280 0.000 0.972 51 R HN 0.968 nan 8.270 nan 0.000 0.493 52 G N 1.910 109.974 108.800 -1.228 0.000 2.465 52 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.681 52 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.681 52 G C -3.005 171.476 174.900 -0.698 0.000 1.340 52 G CA -1.171 43.372 45.100 -0.927 0.000 0.884 52 G HN -0.116 nan 8.290 nan 0.000 0.650 53 P HA 0.349 nan 4.420 nan 0.000 0.274 53 P C -1.003 176.131 177.300 -0.276 0.000 1.231 53 P CA -0.044 62.717 63.100 -0.565 0.000 0.790 53 P CB 1.138 32.290 31.700 -0.914 0.000 0.951 54 Q N 0.998 120.677 119.800 -0.202 0.000 2.341 54 Q HA 0.493 4.833 4.340 -0.000 0.000 0.268 54 Q C -0.823 175.218 176.000 0.069 0.000 1.013 54 Q CA -0.732 55.039 55.803 -0.054 0.000 0.798 54 Q CB 2.157 30.858 28.738 -0.062 0.000 1.253 54 Q HN 0.228 nan 8.270 nan 0.000 0.457 55 V N 2.408 122.388 119.914 0.110 0.000 2.709 55 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 55 V C -0.475 175.683 176.094 0.107 0.000 1.062 55 V CA -0.759 61.634 62.300 0.155 0.000 0.901 55 V CB 2.452 34.410 31.823 0.225 0.000 1.003 55 V HN 0.474 nan 8.190 nan 0.000 0.425 56 V N 2.407 122.380 119.914 0.099 0.000 2.851 56 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 56 V C -0.118 176.027 176.094 0.085 0.000 1.129 56 V CA -0.486 61.865 62.300 0.085 0.000 0.932 56 V CB 2.523 34.393 31.823 0.079 0.000 1.024 56 V HN 0.885 nan 8.190 nan 0.000 0.426 57 T N 4.777 119.379 114.554 0.081 0.000 2.889 57 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 57 T C -0.382 174.366 174.700 0.080 0.000 0.995 57 T CA -0.327 61.818 62.100 0.076 0.000 1.092 57 T CB 1.074 69.979 68.868 0.063 0.000 0.954 57 T HN 0.732 nan 8.240 nan 0.000 0.506 58 Q N 0.502 120.355 119.800 0.089 0.000 2.683 58 Q HA 0.410 4.750 4.340 -0.000 0.000 0.302 58 Q C -1.111 174.969 176.000 0.133 0.000 1.042 58 Q CA -1.075 54.817 55.803 0.149 0.000 0.773 58 Q CB 1.329 30.172 28.738 0.174 0.000 1.508 58 Q HN 0.538 nan 8.270 nan 0.000 0.459 59 Y N 0.522 120.851 120.300 0.048 0.000 2.511 59 Y HA 0.284 4.834 4.550 -0.000 0.000 0.347 59 Y C 1.302 177.230 175.900 0.047 0.000 1.257 59 Y CA 2.126 60.252 58.100 0.043 0.000 1.469 59 Y CB 0.033 38.516 38.460 0.038 0.000 1.353 59 Y HN 0.861 nan 8.280 nan 0.000 0.617 60 G N 1.816 110.709 108.800 0.154 0.000 2.568 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.222 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.222 60 G C 0.189 175.117 174.900 0.047 0.000 1.321 60 G CA 0.063 45.221 45.100 0.097 0.000 0.893 60 G HN 0.606 nan 8.290 nan 0.000 0.569 61 D N -0.069 120.346 120.400 0.025 0.000 2.398 61 D HA 0.149 4.789 4.640 -0.000 0.000 0.210 61 D C 1.264 177.590 176.300 0.043 0.000 1.094 61 D CA -0.171 53.840 54.000 0.017 0.000 0.839 61 D CB 0.020 40.799 40.800 -0.035 0.000 0.963 61 D HN 0.330 nan 8.370 nan 0.000 0.506 62 I N 1.549 122.159 120.570 0.067 0.000 2.710 62 I HA 0.006 4.176 4.170 -0.000 0.000 0.286 62 I C 0.932 177.096 176.117 0.078 0.000 1.181 62 I CA 0.773 62.136 61.300 0.105 0.000 1.430 62 I CB 0.222 38.325 38.000 0.171 0.000 1.367 62 I HN -0.132 nan 8.210 nan 0.000 0.577 63 T N 6.776 121.350 114.554 0.032 0.000 3.348 63 T HA 0.462 4.812 4.350 -0.000 0.000 0.328 63 T C -2.901 171.797 174.700 -0.003 0.000 0.913 63 T CA -1.422 60.680 62.100 0.003 0.000 1.043 63 T CB 1.498 70.336 68.868 -0.050 0.000 1.021 63 T HN 0.201 nan 8.240 nan 0.000 0.461 64 P HA 0.501 nan 4.420 nan 0.000 0.276 64 P C -0.991 176.374 177.300 0.110 0.000 1.253 64 P CA -0.263 62.892 63.100 0.091 0.000 0.766 64 P CB 0.814 32.576 31.700 0.104 0.000 0.845 65 A N 3.813 126.719 122.820 0.143 0.000 2.303 65 A HA 0.585 4.905 4.320 -0.000 0.000 0.320 65 A C -0.317 177.412 177.584 0.243 0.000 1.192 65 A CA -0.569 51.633 52.037 0.274 0.000 0.821 65 A CB 0.614 19.793 19.000 0.299 0.000 1.188 65 A HN 0.436 nan 8.150 nan 0.000 0.492 66 K N 2.604 123.090 120.400 0.143 0.000 2.378 66 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 66 K C -1.013 175.390 176.600 -0.327 0.000 0.931 66 K CA -0.510 55.729 56.287 -0.080 0.000 0.794 66 K CB 1.294 33.763 32.500 -0.051 0.000 1.181 66 K HN 0.964 nan 8.250 nan 0.000 0.425 67 N N 0.917 119.251 118.700 -0.610 0.000 3.179 67 N HA 0.258 4.998 4.740 -0.000 0.000 0.250 67 N C -2.089 172.938 175.510 -0.805 0.000 1.507 67 N CA -0.503 52.110 53.050 -0.728 0.000 0.883 67 N CB 1.873 39.858 38.487 -0.836 0.000 1.435 67 N HN 0.661 nan 8.380 nan 0.000 0.532 68 S N -0.428 115.053 115.700 -0.364 0.000 2.588 68 S HA 0.915 5.385 4.470 -0.000 0.000 0.269 68 S C -0.453 174.172 174.600 0.043 0.000 1.157 68 S CA 0.067 58.183 58.200 -0.140 0.000 0.824 68 S CB 1.875 65.036 63.200 -0.065 0.000 1.126 68 S HN 1.046 nan 8.310 nan 0.000 0.464 69 G N 0.436 109.292 108.800 0.093 0.000 2.323 69 G HA2 0.475 4.434 3.960 -0.000 0.000 0.291 69 G HA3 0.475 4.434 3.960 -0.000 0.000 0.291 69 G C -1.177 173.772 174.900 0.082 0.000 1.278 69 G CA -0.046 45.080 45.100 0.043 0.000 0.860 69 G HN 1.352 nan 8.290 nan 0.000 0.504 70 S N -0.740 114.981 115.700 0.036 0.000 2.537 70 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 70 S C 1.060 175.706 174.600 0.076 0.000 1.272 70 S CA -0.628 57.596 58.200 0.041 0.000 1.050 70 S CB 0.900 64.094 63.200 -0.010 0.000 0.961 70 S HN 0.556 nan 8.310 nan 0.000 0.496 71 L N 4.226 125.507 121.223 0.096 0.000 2.262 71 L HA 0.413 4.753 4.340 -0.000 0.000 0.197 71 L C -0.402 176.482 176.870 0.023 0.000 1.073 71 L CA 0.552 55.452 54.840 0.100 0.000 0.800 71 L CB 0.449 42.612 42.059 0.173 0.000 0.987 71 L HN 0.470 nan 8.230 nan 0.000 0.470 72 V N -0.261 119.635 119.914 -0.029 0.000 2.925 72 V HA 0.348 4.468 4.120 -0.000 0.000 0.311 72 V C -0.408 175.620 176.094 -0.111 0.000 1.104 72 V CA -0.766 61.474 62.300 -0.100 0.000 0.954 72 V CB 2.269 33.924 31.823 -0.279 0.000 1.022 72 V HN 0.205 nan 8.190 nan 0.000 0.427 73 R N 2.521 122.968 120.500 -0.088 0.000 2.278 73 R HA 0.586 4.926 4.340 -0.000 0.000 0.322 73 R C -1.429 174.827 176.300 -0.074 0.000 1.058 73 R CA -0.294 55.771 56.100 -0.058 0.000 0.991 73 R CB 1.159 31.446 30.300 -0.022 0.000 1.140 73 R HN 0.547 nan 8.270 nan 0.000 0.518 74 V N 4.401 124.266 119.914 -0.082 0.000 2.427 74 V HA 0.135 4.255 4.120 -0.000 0.000 0.268 74 V C 0.404 176.544 176.094 0.077 0.000 1.046 74 V CA 0.153 62.395 62.300 -0.098 0.000 0.970 74 V CB 1.227 32.959 31.823 -0.153 0.000 1.001 74 V HN 0.747 nan 8.190 nan 0.000 0.476 75 T N 4.023 118.636 114.554 0.099 0.000 2.829 75 T HA 0.388 4.738 4.350 -0.000 0.000 0.280 75 T C 0.155 174.937 174.700 0.136 0.000 0.999 75 T CA -0.309 61.860 62.100 0.114 0.000 0.983 75 T CB 1.526 70.447 68.868 0.088 0.000 0.968 75 T HN 0.728 nan 8.240 nan 0.000 0.446 76 S N 3.256 119.028 115.700 0.119 0.000 2.549 76 S HA 0.171 4.641 4.470 -0.000 0.000 0.278 76 S C 0.526 175.181 174.600 0.091 0.000 1.344 76 S CA -0.050 58.214 58.200 0.106 0.000 1.025 76 S CB 0.136 63.391 63.200 0.092 0.000 0.851 76 S HN 0.880 nan 8.310 nan 0.000 0.530 77 S N 1.701 117.448 115.700 0.078 0.000 2.601 77 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 77 S C 1.215 175.844 174.600 0.049 0.000 1.305 77 S CA -0.219 58.018 58.200 0.060 0.000 1.022 77 S CB 0.820 64.048 63.200 0.047 0.000 0.940 77 S HN 0.942 nan 8.310 nan 0.000 0.525 78 A N 3.318 126.162 122.820 0.041 0.000 2.015 78 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 78 A C 1.079 178.680 177.584 0.029 0.000 1.163 78 A CA 1.144 53.201 52.037 0.033 0.000 0.646 78 A CB -0.687 18.330 19.000 0.028 0.000 0.806 78 A HN 0.739 nan 8.150 nan 0.000 0.448 79 T N 1.475 116.045 114.554 0.027 0.000 2.738 79 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 79 T C 0.215 174.931 174.700 0.026 0.000 0.962 79 T CA 0.072 62.185 62.100 0.022 0.000 0.972 79 T CB 1.110 69.988 68.868 0.017 0.000 0.928 79 T HN 0.538 nan 8.240 nan 0.000 0.474 80 A N 2.533 125.369 122.820 0.027 0.000 2.565 80 A HA 0.470 4.790 4.320 -0.000 0.000 0.237 80 A C 1.691 179.292 177.584 0.028 0.000 1.053 80 A CA 0.480 52.535 52.037 0.030 0.000 0.755 80 A CB -0.790 18.227 19.000 0.028 0.000 0.980 80 A HN 1.647 nan 8.150 nan 0.000 0.506 81 G N 1.922 110.741 108.800 0.033 0.000 2.245 81 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 81 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 81 G C 0.544 175.458 174.900 0.023 0.000 0.985 81 G CA 0.789 45.907 45.100 0.029 0.000 0.625 81 G HN 1.290 nan 8.290 nan 0.000 0.536 82 T N 1.390 115.958 114.554 0.023 0.000 2.913 82 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 82 T C 0.321 175.033 174.700 0.020 0.000 1.029 82 T CA -0.081 62.028 62.100 0.016 0.000 1.104 82 T CB 1.673 70.550 68.868 0.014 0.000 0.964 82 T HN 0.370 nan 8.240 nan 0.000 0.532 83 E N 1.205 121.409 120.200 0.006 0.000 2.338 83 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 83 E C -0.708 175.893 176.600 0.002 0.000 1.029 83 E CA -0.415 55.987 56.400 0.003 0.000 0.872 83 E CB 0.829 30.515 29.700 -0.022 0.000 1.015 83 E HN 0.262 nan 8.360 nan 0.000 0.417 84 V N 2.505 122.437 119.914 0.030 0.000 2.715 84 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 84 V C 0.035 176.065 176.094 -0.106 0.000 1.054 84 V CA -0.450 61.872 62.300 0.036 0.000 0.928 84 V CB 1.674 33.606 31.823 0.181 0.000 1.007 84 V HN 0.857 nan 8.190 nan 0.000 0.437 85 S N 1.696 117.168 115.700 -0.381 0.000 2.752 85 S HA 1.025 5.495 4.470 -0.000 0.000 0.284 85 S C -0.414 173.418 174.600 -1.280 0.000 1.189 85 S CA -0.109 57.496 58.200 -0.992 0.000 0.835 85 S CB 1.928 64.792 63.200 -0.560 0.000 1.192 85 S HN 2.003 nan 8.310 nan 0.000 0.506 86 G N -0.371 107.539 108.800 -1.482 0.000 2.321 86 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 86 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 86 G C -0.880 173.607 174.900 -0.688 0.000 1.385 86 G CA 0.129 44.728 45.100 -0.835 0.000 0.856 86 G HN 1.877 nan 8.290 nan 0.000 0.584 87 T N -2.843 111.606 114.554 -0.175 0.000 2.900 87 T HA 0.769 5.119 4.350 -0.000 0.000 0.303 87 T C -1.175 173.567 174.700 0.070 0.000 1.142 87 T CA -0.698 61.382 62.100 -0.034 0.000 1.007 87 T CB 1.955 70.776 68.868 -0.077 0.000 1.156 87 T HN 1.330 nan 8.240 nan 0.000 0.490 88 V N 2.929 122.878 119.914 0.058 0.000 2.588 88 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 88 V C -0.455 175.587 176.094 -0.088 0.000 1.042 88 V CA -1.107 61.196 62.300 0.005 0.000 0.877 88 V CB 1.741 33.576 31.823 0.021 0.000 0.996 88 V HN 0.839 nan 8.190 nan 0.000 0.425 89 L N 3.956 125.107 121.223 -0.120 0.000 2.331 89 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 89 L C -0.323 176.370 176.870 -0.295 0.000 1.106 89 L CA 0.204 54.932 54.840 -0.187 0.000 0.824 89 L CB 0.668 42.639 42.059 -0.146 0.000 1.142 89 L HN 0.621 nan 8.230 nan 0.000 0.443 90 F N 5.000 124.599 119.950 -0.585 0.000 2.404 90 F HA 0.320 4.847 4.527 -0.000 0.000 0.359 90 F C 0.430 175.951 175.800 -0.465 0.000 1.134 90 F CA 0.021 57.610 58.000 -0.686 0.000 1.160 90 F CB 0.131 38.290 39.000 -1.402 0.000 1.186 90 F HN 0.482 nan 8.300 nan 0.000 0.526 91 N N 2.869 121.135 118.700 -0.723 0.000 2.284 91 N HA 0.253 4.993 4.740 -0.000 0.000 0.289 91 N C 0.408 175.538 175.510 -0.634 0.000 1.179 91 N CA -0.330 52.428 53.050 -0.487 0.000 0.774 91 N CB 2.450 40.755 38.487 -0.304 0.000 1.548 91 N HN 0.357 nan 8.380 nan 0.000 0.473 92 V N -0.499 119.027 119.914 -0.647 0.000 3.461 92 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 92 V C 0.703 176.576 176.094 -0.367 0.000 1.186 92 V CA 0.882 62.819 62.300 -0.606 0.000 1.154 92 V CB -0.433 30.931 31.823 -0.765 0.000 0.802 92 V HN 0.479 nan 8.190 nan 0.000 0.474 93 R N 1.749 122.075 120.500 -0.291 0.000 2.772 93 R HA 0.343 4.683 4.340 -0.000 0.000 0.358 93 R C -0.142 176.055 176.300 -0.171 0.000 1.143 93 R CA -0.071 55.916 56.100 -0.188 0.000 1.153 93 R CB 0.018 30.249 30.300 -0.115 0.000 1.329 93 R HN 0.334 nan 8.270 nan 0.000 0.615 94 N N 1.148 119.717 118.700 -0.218 0.000 2.976 94 N HA 0.156 4.896 4.740 -0.000 0.000 0.255 94 N C 0.616 176.036 175.510 -0.150 0.000 1.312 94 N CA -0.161 52.778 53.050 -0.184 0.000 0.897 94 N CB 1.223 39.563 38.487 -0.245 0.000 1.184 94 N HN 0.316 nan 8.380 nan 0.000 0.497 95 A N 1.283 124.036 122.820 -0.112 0.000 2.186 95 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 95 A C 1.788 179.335 177.584 -0.061 0.000 1.159 95 A CA 1.645 53.631 52.037 -0.084 0.000 0.680 95 A CB -0.362 18.598 19.000 -0.066 0.000 0.787 95 A HN 0.556 nan 8.150 nan 0.000 0.467 96 T N -0.347 114.170 114.554 -0.062 0.000 2.735 96 T HA -0.046 4.304 4.350 -0.000 0.000 0.256 96 T C 1.689 176.368 174.700 -0.035 0.000 1.042 96 T CA 1.751 63.827 62.100 -0.040 0.000 1.147 96 T CB -0.148 68.700 68.868 -0.033 0.000 0.865 96 T HN 0.610 nan 8.240 nan 0.000 0.421 97 E N 0.320 120.488 120.200 -0.053 0.000 2.340 97 E HA 0.279 4.629 4.350 -0.000 0.000 0.198 97 E C 0.400 176.973 176.600 -0.045 0.000 0.961 97 E CA 0.227 56.605 56.400 -0.038 0.000 0.905 97 E CB 0.282 29.962 29.700 -0.033 0.000 0.884 97 E HN 0.320 nan 8.360 nan 0.000 0.491 98 L N 1.245 122.403 121.223 -0.108 0.000 2.825 98 L HA 0.323 4.663 4.340 -0.000 0.000 0.236 98 L C -2.060 174.767 176.870 -0.071 0.000 1.301 98 L CA -1.278 53.492 54.840 -0.116 0.000 0.977 98 L CB 0.940 42.788 42.059 -0.352 0.000 1.300 98 L HN -0.041 nan 8.230 nan 0.000 0.486 99 P HA -0.211 nan 4.420 nan 0.000 0.215 99 P C 1.382 178.701 177.300 0.031 0.000 1.157 99 P CA 1.231 64.333 63.100 0.004 0.000 0.868 99 P CB 0.164 31.884 31.700 0.033 0.000 0.788 100 W N 0.428 121.718 121.300 -0.016 0.000 2.354 100 W HA -0.171 4.489 4.660 -0.000 0.000 0.315 100 W C 1.991 178.516 176.519 0.011 0.000 1.206 100 W CA 1.068 58.424 57.345 0.019 0.000 1.290 100 W CB -1.216 28.285 29.460 0.069 0.000 1.152 100 W HN -0.202 nan 8.180 nan 0.000 0.489 101 L N 1.033 122.250 121.223 -0.009 0.000 2.129 101 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 101 L C 2.435 179.074 176.870 -0.385 0.000 1.087 101 L CA 2.514 57.186 54.840 -0.280 0.000 0.757 101 L CB -1.258 40.697 42.059 -0.172 0.000 0.896 101 L HN -0.043 nan 8.230 nan 0.000 0.434 102 S N -0.459 115.073 115.700 -0.280 0.000 2.370 102 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 102 S C 1.964 176.418 174.600 -0.243 0.000 1.033 102 S CA 1.098 59.157 58.200 -0.235 0.000 1.011 102 S CB -1.000 62.102 63.200 -0.163 0.000 0.852 102 S HN 0.687 nan 8.310 nan 0.000 0.457 103 G N 0.864 109.484 108.800 -0.300 0.000 2.469 103 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 103 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 103 G C 1.459 176.199 174.900 -0.267 0.000 1.150 103 G CA 1.062 45.998 45.100 -0.273 0.000 0.763 103 G HN 0.361 nan 8.290 nan 0.000 0.561 104 Q N 0.228 119.789 119.800 -0.398 0.000 2.020 104 Q HA 0.106 4.446 4.340 -0.000 0.000 0.198 104 Q C 2.810 178.778 176.000 -0.053 0.000 0.974 104 Q CA 1.479 57.141 55.803 -0.236 0.000 0.829 104 Q CB -1.114 27.377 28.738 -0.412 0.000 0.894 104 Q HN 0.347 nan 8.270 nan 0.000 0.433 105 G N 0.034 108.738 108.800 -0.160 0.000 2.505 105 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 105 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 105 G C 1.534 176.414 174.900 -0.032 0.000 1.145 105 G CA 1.658 46.693 45.100 -0.108 0.000 0.761 105 G HN 0.523 nan 8.290 nan 0.000 0.571 106 S N 0.488 116.145 115.700 -0.072 0.000 2.440 106 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 106 S C 2.076 176.636 174.600 -0.068 0.000 1.010 106 S CA 1.086 59.248 58.200 -0.064 0.000 0.972 106 S CB -0.149 63.002 63.200 -0.080 0.000 0.774 106 S HN 0.398 nan 8.310 nan 0.000 0.501 107 R N -0.415 120.039 120.500 -0.077 0.000 2.312 107 R HA 0.344 4.684 4.340 -0.000 0.000 0.205 107 R C -0.499 175.541 176.300 -0.433 0.000 0.904 107 R CA 0.138 56.097 56.100 -0.235 0.000 1.052 107 R CB -0.262 29.861 30.300 -0.295 0.000 1.014 107 R HN 0.500 nan 8.270 nan 0.000 0.503 108 Y N -0.783 119.501 120.300 -0.026 0.000 2.549 108 Y HA 0.245 4.795 4.550 -0.000 0.000 0.339 108 Y C 1.423 177.344 175.900 0.034 0.000 1.053 108 Y CA -0.583 57.522 58.100 0.008 0.000 1.105 108 Y CB 2.016 40.496 38.460 0.033 0.000 1.258 108 Y HN -0.241 nan 8.280 nan 0.000 0.478 109 S N 0.051 115.874 115.700 0.204 0.000 2.427 109 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 109 S C 0.097 174.826 174.600 0.215 0.000 1.047 109 S CA 0.426 58.714 58.200 0.148 0.000 0.953 109 S CB 0.181 63.427 63.200 0.076 0.000 0.824 109 S HN 0.466 nan 8.310 nan 0.000 0.502 110 K N -0.099 120.453 120.400 0.253 0.000 2.378 110 K HA 0.642 4.962 4.320 -0.000 0.000 0.244 110 K C -1.327 175.592 176.600 0.532 0.000 1.039 110 K CA -0.880 55.606 56.287 0.333 0.000 0.863 110 K CB 2.181 34.791 32.500 0.183 0.000 1.326 110 K HN 0.323 nan 8.250 nan 0.000 0.460 111 Y N -1.881 118.716 120.300 0.494 0.000 2.852 111 Y HA 0.529 5.079 4.550 -0.000 0.000 0.350 111 Y C -1.991 174.179 175.900 0.449 0.000 1.272 111 Y CA -1.428 56.971 58.100 0.498 0.000 1.086 111 Y CB 1.089 39.696 38.460 0.244 0.000 1.408 111 Y HN 0.686 nan 8.280 nan 0.000 0.447 112 R N 0.352 121.030 120.500 0.295 0.000 2.687 112 R HA 0.713 5.053 4.340 -0.000 0.000 0.265 112 R C -2.505 173.916 176.300 0.201 0.000 1.048 112 R CA -1.103 54.997 56.100 -0.000 0.000 0.884 112 R CB 1.651 31.674 30.300 -0.460 0.000 1.258 112 R HN 0.576 nan 8.270 nan 0.000 0.469 113 V N 3.429 123.466 119.914 0.206 0.000 2.383 113 V HA 0.284 4.404 4.120 -0.000 0.000 0.275 113 V C 1.140 177.367 176.094 0.222 0.000 1.036 113 V CA -0.706 61.735 62.300 0.235 0.000 0.889 113 V CB 1.208 33.122 31.823 0.151 0.000 0.985 113 V HN 0.725 nan 8.190 nan 0.000 0.459 114 R N 3.195 123.772 120.500 0.128 0.000 2.057 114 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 114 R C 0.073 176.495 176.300 0.202 0.000 1.136 114 R CA 1.332 57.512 56.100 0.133 0.000 0.952 114 R CB 0.092 30.475 30.300 0.138 0.000 0.848 114 R HN 0.826 nan 8.270 nan 0.000 0.430 115 Y N -3.606 116.728 120.300 0.057 0.000 2.604 115 Y HA 0.643 5.193 4.550 -0.000 0.000 0.331 115 Y C -1.860 173.915 175.900 -0.208 0.000 1.158 115 Y CA -1.764 56.288 58.100 -0.080 0.000 1.056 115 Y CB 1.035 39.402 38.460 -0.154 0.000 1.330 115 Y HN 0.054 nan 8.280 nan 0.000 0.457 116 A N 2.203 124.851 122.820 -0.287 0.000 2.491 116 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 116 A C -2.240 174.954 177.584 -0.650 0.000 1.047 116 A CA -0.597 51.140 52.037 -0.500 0.000 0.735 116 A CB 0.591 19.299 19.000 -0.487 0.000 1.281 116 A HN 0.979 nan 8.150 nan 0.000 0.398 117 H N 0.696 119.502 119.070 -0.439 0.000 2.589 117 H HA 0.667 5.223 4.556 -0.000 0.000 0.351 117 H C -1.333 173.627 175.328 -0.614 0.000 1.074 117 H CA -0.449 55.374 56.048 -0.374 0.000 1.203 117 H CB 1.774 31.481 29.762 -0.091 0.000 1.558 117 H HN 0.553 nan 8.280 nan 0.000 0.522 118 F N 0.756 120.850 119.950 0.241 0.000 2.522 118 F HA 0.599 5.126 4.527 -0.000 0.000 0.324 118 F C 0.517 176.412 175.800 0.157 0.000 1.077 118 F CA -0.759 57.359 58.000 0.197 0.000 0.944 118 F CB 2.435 41.548 39.000 0.189 0.000 1.175 118 F HN 0.406 nan 8.300 nan 0.000 0.468 119 T N 1.661 116.404 114.554 0.316 0.000 2.894 119 T HA 0.244 4.594 4.350 -0.000 0.000 0.309 119 T C -2.028 172.824 174.700 0.254 0.000 1.208 119 T CA -0.611 61.624 62.100 0.225 0.000 1.016 119 T CB 1.146 70.088 68.868 0.123 0.000 1.192 119 T HN 0.691 nan 8.240 nan 0.000 0.491 120 W N 3.811 125.128 121.300 0.028 0.000 2.351 120 W HA 0.553 5.213 4.660 -0.000 0.000 0.311 120 W C -1.001 175.510 176.519 -0.013 0.000 1.168 120 W CA -0.546 56.799 57.345 -0.001 0.000 1.200 120 W CB 1.093 30.547 29.460 -0.011 0.000 1.221 120 W HN 0.581 nan 8.180 nan 0.000 0.519 121 E N 6.471 126.095 120.200 -0.961 0.000 2.220 121 E HA 0.316 4.666 4.350 -0.000 0.000 0.256 121 E C -2.419 173.485 176.600 -1.161 0.000 0.881 121 E CA -2.124 53.778 56.400 -0.830 0.000 0.766 121 E CB 1.984 31.428 29.700 -0.426 0.000 1.187 121 E HN 0.153 nan 8.360 nan 0.000 0.419 122 P HA 0.286 nan 4.420 nan 0.000 0.275 122 P C 0.454 177.628 177.300 -0.210 0.000 1.227 122 P CA -0.033 62.827 63.100 -0.400 0.000 0.781 122 P CB 0.874 32.536 31.700 -0.063 0.000 0.906 123 I N 1.126 121.633 120.570 -0.106 0.000 4.154 123 I HA 0.097 4.267 4.170 -0.000 0.000 0.334 123 I C -0.098 176.037 176.117 0.030 0.000 1.371 123 I CA 0.044 61.316 61.300 -0.046 0.000 1.110 123 I CB 0.586 38.559 38.000 -0.045 0.000 1.085 123 I HN 0.057 nan 8.210 nan 0.000 0.398 124 V N 0.577 120.543 119.914 0.088 0.000 2.732 124 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 124 V C 0.805 176.988 176.094 0.149 0.000 1.053 124 V CA -0.854 61.524 62.300 0.129 0.000 0.957 124 V CB 1.471 33.407 31.823 0.188 0.000 1.018 124 V HN 0.231 nan 8.190 nan 0.000 0.452 125 G N 0.728 109.588 108.800 0.099 0.000 2.606 125 G HA2 0.327 4.287 3.960 -0.000 0.000 0.252 125 G HA3 0.327 4.287 3.960 -0.000 0.000 0.252 125 G C 1.038 175.957 174.900 0.031 0.000 1.206 125 G CA 0.332 45.465 45.100 0.055 0.000 0.861 125 G HN 1.038 nan 8.290 nan 0.000 0.561 126 S N 0.057 115.665 115.700 -0.153 0.000 2.547 126 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 126 S C 1.841 176.021 174.600 -0.701 0.000 0.980 126 S CA 1.094 58.840 58.200 -0.757 0.000 0.941 126 S CB -0.241 62.263 63.200 -1.160 0.000 0.763 126 S HN 0.641 nan 8.310 nan 0.000 0.532 127 N N 2.151 120.668 118.700 -0.305 0.000 2.244 127 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 127 N C 0.724 176.168 175.510 -0.110 0.000 1.016 127 N CA 1.294 54.230 53.050 -0.190 0.000 0.866 127 N CB -1.016 37.410 38.487 -0.103 0.000 0.980 127 N HN 0.423 nan 8.380 nan 0.000 0.430 128 T N 0.446 114.978 114.554 -0.037 0.000 2.932 128 T HA 0.033 4.383 4.350 -0.000 0.000 0.312 128 T C -0.350 174.428 174.700 0.130 0.000 1.071 128 T CA -0.177 61.964 62.100 0.069 0.000 1.128 128 T CB -0.036 68.917 68.868 0.142 0.000 0.984 128 T HN 0.227 nan 8.240 nan 0.000 0.549 129 N N 2.040 120.815 118.700 0.124 0.000 2.405 129 N HA 0.653 5.393 4.740 -0.000 0.000 0.299 129 N C 0.047 175.643 175.510 0.144 0.000 1.075 129 N CA -0.341 52.791 53.050 0.137 0.000 0.884 129 N CB 1.819 40.357 38.487 0.086 0.000 1.194 129 N HN 1.008 nan 8.380 nan 0.000 0.491 130 G N 0.522 109.410 108.800 0.147 0.000 2.359 130 G HA2 0.146 4.106 3.960 -0.000 0.000 0.314 130 G HA3 0.146 4.106 3.960 -0.000 0.000 0.314 130 G C -1.830 173.127 174.900 0.095 0.000 1.364 130 G CA -0.768 44.397 45.100 0.108 0.000 0.978 130 G HN 0.701 nan 8.290 nan 0.000 0.615 131 E N -2.206 118.015 120.200 0.036 0.000 2.445 131 E HA 0.759 5.109 4.350 -0.000 0.000 0.279 131 E C -1.767 174.778 176.600 -0.091 0.000 1.018 131 E CA -1.023 55.370 56.400 -0.011 0.000 0.816 131 E CB 2.396 32.101 29.700 0.009 0.000 1.356 131 E HN 1.697 nan 8.360 nan 0.000 0.462 132 V N -0.195 119.618 119.914 -0.169 0.000 3.078 132 V HA 0.951 5.071 4.120 -0.000 0.000 0.311 132 V C -1.728 174.296 176.094 -0.116 0.000 1.138 132 V CA 0.099 62.227 62.300 -0.287 0.000 1.007 132 V CB 1.710 33.024 31.823 -0.849 0.000 1.045 132 V HN 1.195 nan 8.190 nan 0.000 0.432 133 A N 6.007 128.802 122.820 -0.043 0.000 2.604 133 A HA 0.968 5.288 4.320 -0.000 0.000 0.295 133 A C -1.037 176.626 177.584 0.132 0.000 1.067 133 A CA -0.315 51.786 52.037 0.107 0.000 0.683 133 A CB 1.957 21.052 19.000 0.159 0.000 1.281 133 A HN 1.803 nan 8.150 nan 0.000 0.407 134 M N 0.075 119.774 119.600 0.166 0.000 2.578 134 M HA 0.925 5.405 4.480 -0.000 0.000 0.276 134 M C -0.525 175.869 176.300 0.156 0.000 1.245 134 M CA -0.472 54.934 55.300 0.176 0.000 0.871 134 M CB 2.026 34.740 32.600 0.190 0.000 1.722 134 M HN 1.926 nan 8.290 nan 0.000 0.473 135 A N 1.577 124.472 122.820 0.126 0.000 2.515 135 A HA 0.925 5.245 4.320 -0.000 0.000 0.299 135 A C -1.760 175.865 177.584 0.068 0.000 1.179 135 A CA -0.954 51.151 52.037 0.113 0.000 0.656 135 A CB 2.034 21.109 19.000 0.124 0.000 1.306 135 A HN 0.905 nan 8.150 nan 0.000 0.459 136 M N 1.092 120.733 119.600 0.068 0.000 2.364 136 M HA 0.530 5.010 4.480 -0.000 0.000 0.334 136 M C -1.358 174.895 176.300 -0.079 0.000 1.107 136 M CA -0.249 55.027 55.300 -0.041 0.000 0.988 136 M CB 1.328 33.867 32.600 -0.101 0.000 1.673 136 M HN 0.579 nan 8.290 nan 0.000 0.441 137 L N 2.373 123.467 121.223 -0.215 0.000 2.319 137 L HA 0.448 4.788 4.340 -0.000 0.000 0.267 137 L C -1.098 175.557 176.870 -0.359 0.000 1.011 137 L CA -0.660 54.115 54.840 -0.107 0.000 0.818 137 L CB 1.706 43.759 42.059 -0.011 0.000 1.316 137 L HN 0.682 nan 8.230 nan 0.000 0.432 138 Y N -0.734 119.648 120.300 0.136 0.000 2.715 138 Y HA 0.319 4.869 4.550 -0.000 0.000 0.255 138 Y C -0.446 175.527 175.900 0.121 0.000 1.139 138 Y CA -0.779 57.417 58.100 0.161 0.000 1.151 138 Y CB 0.555 39.118 38.460 0.172 0.000 1.201 138 Y HN 0.357 nan 8.280 nan 0.000 0.556 139 D N -0.111 120.390 120.400 0.169 0.000 2.616 139 D HA 0.080 4.720 4.640 -0.000 0.000 0.238 139 D C 0.579 176.918 176.300 0.065 0.000 1.354 139 D CA -0.211 53.862 54.000 0.122 0.000 0.970 139 D CB 2.095 42.961 40.800 0.111 0.000 1.369 139 D HN 0.012 nan 8.370 nan 0.000 0.585 140 V N 4.104 124.050 119.914 0.053 0.000 2.660 140 V HA -0.232 3.888 4.120 -0.000 0.000 0.257 140 V C 1.865 177.967 176.094 0.013 0.000 1.088 140 V CA 2.913 65.225 62.300 0.020 0.000 1.106 140 V CB -0.392 31.444 31.823 0.022 0.000 0.686 140 V HN 0.654 nan 8.190 nan 0.000 0.481 141 A N -0.862 121.973 122.820 0.025 0.000 1.929 141 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 141 A C 1.202 178.791 177.584 0.008 0.000 1.176 141 A CA 1.064 53.110 52.037 0.016 0.000 0.628 141 A CB -0.368 18.646 19.000 0.024 0.000 0.816 141 A HN 0.605 nan 8.150 nan 0.000 0.444 142 D N 0.960 121.369 120.400 0.016 0.000 2.398 142 D HA 0.236 4.876 4.640 -0.000 0.000 0.250 142 D C 0.498 176.789 176.300 -0.016 0.000 1.287 142 D CA 0.653 54.657 54.000 0.006 0.000 0.992 142 D CB 0.717 41.532 40.800 0.025 0.000 1.071 142 D HN 0.357 nan 8.370 nan 0.000 0.514 143 V N 0.032 119.928 119.914 -0.029 0.000 3.172 143 V HA 0.293 4.413 4.120 -0.000 0.000 0.343 143 V C 0.236 176.291 176.094 -0.066 0.000 1.429 143 V CA -0.394 61.875 62.300 -0.052 0.000 1.149 143 V CB 0.854 32.650 31.823 -0.046 0.000 1.106 143 V HN 0.225 nan 8.190 nan 0.000 0.526 144 T N -0.345 114.175 114.554 -0.056 0.000 2.906 144 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 144 T C 0.465 175.129 174.700 -0.061 0.000 1.075 144 T CA 0.731 62.795 62.100 -0.060 0.000 1.005 144 T CB 1.796 70.640 68.868 -0.041 0.000 1.136 144 T HN 0.913 nan 8.240 nan 0.000 0.498 145 S N 0.866 116.526 115.700 -0.066 0.000 3.482 145 S HA -0.117 4.353 4.470 -0.000 0.000 0.294 145 S C 0.210 174.765 174.600 -0.075 0.000 1.244 145 S CA 0.020 58.184 58.200 -0.061 0.000 0.911 145 S CB -1.548 61.627 63.200 -0.042 0.000 1.070 145 S HN 0.666 nan 8.310 nan 0.000 0.614 146 I N 3.048 123.553 120.570 -0.109 0.000 2.533 146 I HA 0.374 4.544 4.170 -0.000 0.000 0.284 146 I C 1.146 177.186 176.117 -0.128 0.000 1.109 146 I CA 0.879 62.100 61.300 -0.132 0.000 1.412 146 I CB -0.060 37.809 38.000 -0.217 0.000 1.396 146 I HN 0.533 nan 8.210 nan 0.000 0.543 147 T N 3.233 117.729 114.554 -0.096 0.000 2.843 147 T HA 0.567 4.917 4.350 -0.000 0.000 0.302 147 T C 1.091 175.754 174.700 -0.062 0.000 1.232 147 T CA -0.745 61.306 62.100 -0.080 0.000 1.009 147 T CB 1.362 70.191 68.868 -0.065 0.000 1.254 147 T HN 0.309 nan 8.240 nan 0.000 0.504 148 I N 0.898 121.435 120.570 -0.055 0.000 2.076 148 I HA -0.161 4.009 4.170 -0.000 0.000 0.237 148 I C 2.755 178.827 176.117 -0.075 0.000 1.059 148 I CA 1.703 62.974 61.300 -0.049 0.000 1.317 148 I CB -0.393 37.576 38.000 -0.052 0.000 1.037 148 I HN 0.831 nan 8.210 nan 0.000 0.398 149 E N 0.353 120.500 120.200 -0.088 0.000 2.233 149 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 149 E C 2.277 178.826 176.600 -0.085 0.000 1.004 149 E CA 1.153 57.489 56.400 -0.107 0.000 0.819 149 E CB -0.065 29.581 29.700 -0.089 0.000 0.738 149 E HN 0.439 nan 8.360 nan 0.000 0.478 150 R N -0.196 120.269 120.500 -0.058 0.000 2.161 150 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 150 R C 2.275 178.567 176.300 -0.014 0.000 1.055 150 R CA 0.399 56.477 56.100 -0.037 0.000 0.996 150 R CB 0.064 30.343 30.300 -0.035 0.000 0.901 150 R HN 0.164 nan 8.270 nan 0.000 0.456 151 L N 0.266 121.485 121.223 -0.006 0.000 2.240 151 L HA -0.026 4.313 4.340 -0.000 0.000 0.211 151 L C 2.228 179.147 176.870 0.082 0.000 1.106 151 L CA 0.934 55.800 54.840 0.042 0.000 0.793 151 L CB -0.202 41.892 42.059 0.057 0.000 0.927 151 L HN 0.228 nan 8.230 nan 0.000 0.446 152 M N -0.308 119.299 119.600 0.012 0.000 2.358 152 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 152 M C 1.308 177.616 176.300 0.013 0.000 1.064 152 M CA 1.455 56.728 55.300 -0.044 0.000 1.093 152 M CB -0.220 32.153 32.600 -0.378 0.000 1.401 152 M HN 0.380 nan 8.290 nan 0.000 0.440 153 Q N -0.845 118.962 119.800 0.011 0.000 2.189 153 Q HA 0.246 4.586 4.340 -0.000 0.000 0.221 153 Q C -0.321 175.715 176.000 0.060 0.000 0.848 153 Q CA -0.132 55.689 55.803 0.029 0.000 1.007 153 Q CB 0.229 28.965 28.738 -0.004 0.000 1.116 153 Q HN 0.057 nan 8.270 nan 0.000 0.481 154 T N 1.108 115.716 114.554 0.090 0.000 2.888 154 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 154 T C -0.508 174.275 174.700 0.139 0.000 1.017 154 T CA -0.766 61.397 62.100 0.105 0.000 1.022 154 T CB 1.783 70.709 68.868 0.098 0.000 1.013 154 T HN 0.205 nan 8.240 nan 0.000 0.465 155 R N 1.102 121.692 120.500 0.150 0.000 2.537 155 R HA 0.248 4.588 4.340 -0.000 0.000 0.281 155 R C 1.191 177.592 176.300 0.169 0.000 0.988 155 R CA 1.606 57.803 56.100 0.161 0.000 1.077 155 R CB -0.426 29.984 30.300 0.183 0.000 0.932 155 R HN 1.065 nan 8.270 nan 0.000 0.409 156 G N 2.486 111.370 108.800 0.140 0.000 2.194 156 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 156 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 156 G C 0.454 175.424 174.900 0.116 0.000 0.987 156 G CA -0.117 45.054 45.100 0.119 0.000 0.635 156 G HN 1.004 nan 8.290 nan 0.000 0.520 157 G N 0.636 109.543 108.800 0.179 0.000 2.093 157 G HA2 0.451 4.411 3.960 -0.000 0.000 0.250 157 G HA3 0.451 4.411 3.960 -0.000 0.000 0.250 157 G C 0.216 175.168 174.900 0.086 0.000 1.056 157 G CA 1.428 46.702 45.100 0.291 0.000 0.916 157 G HN 1.008 nan 8.290 nan 0.000 0.421 158 T N 1.985 116.578 114.554 0.066 0.000 2.906 158 T HA 0.736 5.086 4.350 -0.000 0.000 0.295 158 T C -0.656 174.027 174.700 -0.028 0.000 1.061 158 T CA -0.398 61.520 62.100 -0.303 0.000 1.000 158 T CB 1.792 70.578 68.868 -0.137 0.000 1.103 158 T HN 1.024 nan 8.240 nan 0.000 0.486 159 W N -0.494 120.795 121.300 -0.020 0.000 2.799 159 W HA 0.771 5.431 4.660 -0.000 0.000 0.416 159 W C -0.581 175.893 176.519 -0.075 0.000 1.108 159 W CA -0.835 56.472 57.345 -0.062 0.000 1.169 159 W CB 0.366 29.796 29.460 -0.051 0.000 1.471 159 W HN 1.141 nan 8.180 nan 0.000 0.586 160 G N -0.019 108.933 108.800 0.253 0.000 2.339 160 G HA2 0.422 4.382 3.960 -0.000 0.000 0.302 160 G HA3 0.422 4.382 3.960 -0.000 0.000 0.302 160 G C -3.241 171.650 174.900 -0.015 0.000 1.425 160 G CA -0.827 44.337 45.100 0.107 0.000 0.899 160 G HN 0.461 nan 8.290 nan 0.000 0.619 161 P HA 0.125 nan 4.420 nan 0.000 0.265 161 P C 1.058 178.241 177.300 -0.195 0.000 1.193 161 P CA -0.188 62.831 63.100 -0.134 0.000 0.765 161 P CB 1.217 32.776 31.700 -0.234 0.000 0.823 162 I N 4.564 125.137 120.570 0.005 0.000 2.194 162 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 162 I C 1.914 178.230 176.117 0.331 0.000 1.093 162 I CA 1.358 62.744 61.300 0.143 0.000 1.355 162 I CB -0.832 37.284 38.000 0.194 0.000 1.046 162 I HN 0.533 nan 8.210 nan 0.000 0.413 163 W N -0.239 121.200 121.300 0.231 0.000 2.825 163 W HA 0.167 4.827 4.660 -0.000 0.000 0.243 163 W C 0.789 177.406 176.519 0.164 0.000 1.293 163 W CA 0.357 57.812 57.345 0.183 0.000 1.403 163 W CB -1.306 28.221 29.460 0.112 0.000 1.134 163 W HN 0.245 nan 8.180 nan 0.000 0.666 164 S N 1.732 117.183 115.700 -0.414 0.000 2.482 164 S HA 0.525 4.995 4.470 -0.000 0.000 0.303 164 S C -2.436 172.123 174.600 -0.069 0.000 1.091 164 S CA -1.588 56.370 58.200 -0.403 0.000 1.057 164 S CB 1.514 64.138 63.200 -0.961 0.000 1.031 164 S HN -0.336 nan 8.310 nan 0.000 0.485 165 P HA 0.067 nan 4.420 nan 0.000 0.267 165 P C -0.584 176.744 177.300 0.046 0.000 1.200 165 P CA 0.043 63.138 63.100 -0.009 0.000 0.772 165 P CB 0.325 31.993 31.700 -0.052 0.000 0.855 166 T N 2.550 117.180 114.554 0.128 0.000 2.814 166 T HA 0.099 4.449 4.350 -0.000 0.000 0.297 166 T C 1.396 176.086 174.700 -0.017 0.000 0.956 166 T CA -0.076 62.063 62.100 0.065 0.000 1.123 166 T CB -0.046 68.899 68.868 0.128 0.000 0.902 166 T HN 0.255 nan 8.240 nan 0.000 0.528 167 R N 2.886 123.343 120.500 -0.073 0.000 2.064 167 R HA 0.068 4.408 4.340 -0.000 0.000 0.228 167 R C 0.937 177.181 176.300 -0.094 0.000 1.144 167 R CA 0.981 57.031 56.100 -0.083 0.000 0.932 167 R CB -0.079 30.161 30.300 -0.099 0.000 0.833 167 R HN 0.484 nan 8.270 nan 0.000 0.429 168 K N 2.253 122.571 120.400 -0.137 0.000 2.322 168 K HA 0.035 4.355 4.320 -0.000 0.000 0.283 168 K C -0.259 176.283 176.600 -0.097 0.000 1.042 168 K CA -0.261 55.944 56.287 -0.137 0.000 0.958 168 K CB 0.685 33.065 32.500 -0.200 0.000 0.984 168 K HN 0.102 nan 8.250 nan 0.000 0.473 169 R N 2.753 123.212 120.500 -0.070 0.000 2.553 169 R HA 0.380 4.720 4.340 -0.000 0.000 0.263 169 R C -0.771 175.549 176.300 0.034 0.000 1.066 169 R CA -0.979 55.117 56.100 -0.007 0.000 1.135 169 R CB 0.401 30.684 30.300 -0.029 0.000 1.148 169 R HN 0.390 nan 8.270 nan 0.000 0.558 170 L N 0.885 122.194 121.223 0.143 0.000 2.265 170 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 170 L C -1.230 175.807 176.870 0.279 0.000 1.033 170 L CA 0.167 55.132 54.840 0.207 0.000 0.814 170 L CB 1.609 43.844 42.059 0.293 0.000 1.203 170 L HN 0.736 nan 8.230 nan 0.000 0.423 171 S N 3.820 119.643 115.700 0.205 0.000 2.536 171 S HA 0.442 4.912 4.470 -0.000 0.000 0.298 171 S C -1.094 173.588 174.600 0.137 0.000 1.083 171 S CA -0.413 57.939 58.200 0.254 0.000 0.995 171 S CB 1.195 64.562 63.200 0.279 0.000 1.058 171 S HN 0.518 nan 8.310 nan 0.000 0.488 172 Y N 3.297 123.525 120.300 -0.119 0.000 2.379 172 Y HA 0.260 4.810 4.550 -0.000 0.000 0.337 172 Y C -0.131 175.685 175.900 -0.140 0.000 1.238 172 Y CA -1.042 56.859 58.100 -0.331 0.000 1.405 172 Y CB 0.528 38.639 38.460 -0.582 0.000 1.310 172 Y HN 0.664 nan 8.280 nan 0.000 0.569 173 D N 7.030 127.025 120.400 -0.674 0.000 2.458 173 D HA 0.173 4.813 4.640 -0.000 0.000 0.258 173 D C -2.492 173.216 176.300 -0.987 0.000 1.134 173 D CA -1.893 51.727 54.000 -0.633 0.000 0.915 173 D CB 1.399 42.026 40.800 -0.289 0.000 1.028 173 D HN 0.400 nan 8.370 nan 0.000 0.508 174 P HA -0.144 nan 4.420 nan 0.000 0.230 174 P C 1.109 178.231 177.300 -0.297 0.000 1.158 174 P CA 0.788 63.502 63.100 -0.643 0.000 0.769 174 P CB 0.367 31.867 31.700 -0.333 0.000 0.807 175 E N 0.186 120.168 120.200 -0.363 0.000 2.347 175 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 175 E C 0.728 177.240 176.600 -0.147 0.000 1.008 175 E CA 1.022 57.255 56.400 -0.278 0.000 0.852 175 E CB -1.172 28.295 29.700 -0.388 0.000 0.783 175 E HN 0.524 nan 8.360 nan 0.000 0.505 176 H N 0.267 119.265 119.070 -0.119 0.000 2.672 176 H HA 0.472 5.028 4.556 -0.000 0.000 0.277 176 H C 0.457 175.780 175.328 -0.009 0.000 1.074 176 H CA -0.321 55.676 56.048 -0.086 0.000 1.173 176 H CB 0.871 30.546 29.762 -0.146 0.000 1.558 176 H HN 0.189 nan 8.280 nan 0.000 0.539 177 A N 0.815 123.727 122.820 0.153 0.000 2.555 177 A HA -0.003 4.317 4.320 -0.000 0.000 0.233 177 A C 1.196 178.905 177.584 0.208 0.000 1.060 177 A CA 0.263 52.476 52.037 0.294 0.000 0.759 177 A CB 0.294 19.497 19.000 0.338 0.000 0.995 177 A HN 0.430 nan 8.150 nan 0.000 0.506 178 S N 0.415 116.273 115.700 0.262 0.000 2.470 178 S HA 0.165 4.635 4.470 -0.000 0.000 0.225 178 S C 0.067 174.649 174.600 -0.029 0.000 1.006 178 S CA 0.484 58.754 58.200 0.117 0.000 0.934 178 S CB -0.214 63.082 63.200 0.160 0.000 0.778 178 S HN 0.475 nan 8.310 nan 0.000 0.517 179 L N 2.001 123.124 121.223 -0.167 0.000 2.410 179 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 179 L C -1.778 174.928 176.870 -0.274 0.000 0.983 179 L CA -1.880 52.715 54.840 -0.409 0.000 0.822 179 L CB 1.815 43.256 42.059 -1.030 0.000 1.285 179 L HN -0.197 nan 8.230 nan 0.000 0.409 180 P HA -0.119 nan 4.420 nan 0.000 0.217 180 P C -0.646 176.350 177.300 -0.507 0.000 1.150 180 P CA 1.164 64.139 63.100 -0.208 0.000 0.832 180 P CB 0.228 31.926 31.700 -0.004 0.000 0.787 181 W N -1.086 120.147 121.300 -0.112 0.000 2.830 181 W HA 0.382 5.042 4.660 -0.000 0.000 0.335 181 W C -0.482 175.901 176.519 -0.228 0.000 1.043 181 W CA -0.697 56.595 57.345 -0.088 0.000 1.239 181 W CB 0.734 30.175 29.460 -0.033 0.000 1.378 181 W HN -0.209 nan 8.180 nan 0.000 0.456 182 Y N 2.200 122.410 120.300 -0.150 0.000 2.326 182 Y HA 0.523 5.073 4.550 -0.000 0.000 0.324 182 Y C 0.743 176.568 175.900 -0.126 0.000 1.291 182 Y CA -0.669 57.276 58.100 -0.258 0.000 1.348 182 Y CB 0.706 38.814 38.460 -0.588 0.000 1.294 182 Y HN 0.035 nan 8.280 nan 0.000 0.525 183 L N 1.100 122.438 121.223 0.192 0.000 2.325 183 L HA 0.313 4.653 4.340 -0.000 0.000 0.279 183 L C 0.234 177.331 176.870 0.378 0.000 1.054 183 L CA -0.679 54.311 54.840 0.251 0.000 0.804 183 L CB 1.500 43.654 42.059 0.158 0.000 1.200 183 L HN 0.539 nan 8.230 nan 0.000 0.436 184 S N 1.837 117.737 115.700 0.333 0.000 3.363 184 S HA 0.567 5.037 4.470 -0.000 0.000 0.267 184 S C -0.007 174.669 174.600 0.127 0.000 1.288 184 S CA -0.432 57.907 58.200 0.233 0.000 0.948 184 S CB -0.452 62.859 63.200 0.186 0.000 1.397 184 S HN 0.821 nan 8.310 nan 0.000 0.493 185 G N 0.933 109.801 108.800 0.113 0.000 2.766 185 G HA2 0.558 4.518 3.960 -0.000 0.000 0.288 185 G HA3 0.558 4.518 3.960 -0.000 0.000 0.288 185 G C -0.143 174.782 174.900 0.041 0.000 1.408 185 G CA -0.313 44.826 45.100 0.066 0.000 0.852 185 G HN 1.007 nan 8.290 nan 0.000 0.487 186 V N -2.641 117.287 119.914 0.023 0.000 3.199 186 V HA 0.361 4.481 4.120 -0.000 0.000 0.331 186 V C 0.646 176.746 176.094 0.010 0.000 1.446 186 V CA -0.270 62.035 62.300 0.008 0.000 1.120 186 V CB -0.116 31.702 31.823 -0.007 0.000 1.051 186 V HN 0.455 nan 8.190 nan 0.000 0.495 187 S N 2.428 118.141 115.700 0.020 0.000 2.558 187 S HA 0.127 4.597 4.470 -0.000 0.000 0.287 187 S C 1.601 176.211 174.600 0.016 0.000 1.321 187 S CA 0.710 58.921 58.200 0.018 0.000 1.048 187 S CB 1.292 64.507 63.200 0.025 0.000 0.844 187 S HN 0.913 nan 8.310 nan 0.000 0.512 188 S N 2.617 118.323 115.700 0.011 0.000 2.406 188 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 188 S C 1.325 175.932 174.600 0.012 0.000 1.020 188 S CA 0.193 58.398 58.200 0.008 0.000 0.965 188 S CB -0.862 62.340 63.200 0.004 0.000 0.798 188 S HN 0.899 nan 8.310 nan 0.000 0.488 189 G N 0.741 109.550 108.800 0.015 0.000 2.945 189 G HA2 0.350 4.310 3.960 -0.000 0.000 0.248 189 G HA3 0.350 4.310 3.960 -0.000 0.000 0.248 189 G C 1.001 175.914 174.900 0.021 0.000 1.250 189 G CA -0.018 45.092 45.100 0.018 0.000 0.886 189 G HN 0.586 nan 8.290 nan 0.000 0.609 190 A N 0.147 122.981 122.820 0.023 0.000 1.935 190 A HA 0.387 4.707 4.320 -0.000 0.000 0.214 190 A C 2.679 180.286 177.584 0.039 0.000 1.178 190 A CA 1.962 54.015 52.037 0.027 0.000 0.640 190 A CB -0.604 18.410 19.000 0.024 0.000 0.825 190 A HN 1.288 nan 8.150 nan 0.000 0.447 191 A N 0.206 123.049 122.820 0.038 0.000 1.855 191 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 191 A C 2.504 180.120 177.584 0.053 0.000 1.191 191 A CA 1.908 53.972 52.037 0.045 0.000 0.613 191 A CB -1.158 17.864 19.000 0.035 0.000 0.829 191 A HN 1.046 nan 8.150 nan 0.000 0.442 192 A N -0.383 122.464 122.820 0.045 0.000 1.948 192 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 192 A C 2.389 180.012 177.584 0.065 0.000 1.177 192 A CA 2.187 54.254 52.037 0.050 0.000 0.636 192 A CB -1.443 17.579 19.000 0.038 0.000 0.815 192 A HN 0.789 nan 8.150 nan 0.000 0.449 193 G N -0.417 108.416 108.800 0.055 0.000 2.418 193 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 193 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 193 G C 1.375 176.328 174.900 0.089 0.000 1.158 193 G CA 0.939 46.073 45.100 0.056 0.000 0.771 193 G HN 0.547 nan 8.290 nan 0.000 0.545 194 N N 0.279 119.041 118.700 0.102 0.000 2.459 194 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 194 N C 1.942 177.588 175.510 0.227 0.000 1.046 194 N CA 0.326 53.468 53.050 0.154 0.000 0.904 194 N CB 0.138 38.706 38.487 0.134 0.000 0.964 194 N HN 0.332 nan 8.380 nan 0.000 0.444 195 I N 0.543 121.215 120.570 0.169 0.000 3.226 195 I HA -0.090 4.080 4.170 -0.000 0.000 0.277 195 I C 1.193 177.465 176.117 0.257 0.000 1.243 195 I CA 0.639 62.032 61.300 0.154 0.000 1.459 195 I CB 0.208 38.255 38.000 0.078 0.000 1.093 195 I HN 0.064 nan 8.210 nan 0.000 0.453 196 Q N -0.726 119.225 119.800 0.251 0.000 2.280 196 Q HA 0.174 4.514 4.340 -0.000 0.000 0.228 196 Q C -0.090 176.062 176.000 0.254 0.000 0.857 196 Q CA 0.278 56.242 55.803 0.269 0.000 0.939 196 Q CB 1.109 29.950 28.738 0.173 0.000 1.114 196 Q HN 0.177 nan 8.270 nan 0.000 0.514 197 T N 2.483 117.136 114.554 0.166 0.000 2.847 197 T HA 0.195 4.545 4.350 -0.000 0.000 0.291 197 T C -2.199 172.382 174.700 -0.198 0.000 0.998 197 T CA -1.379 60.704 62.100 -0.029 0.000 0.967 197 T CB 1.955 70.791 68.868 -0.053 0.000 0.954 197 T HN -0.076 nan 8.240 nan 0.000 0.441 198 P HA 0.095 nan 4.420 nan 0.000 0.229 198 P C -0.045 177.257 177.300 0.004 0.000 1.160 198 P CA 0.621 63.301 63.100 -0.699 0.000 0.777 198 P CB -0.009 31.136 31.700 -0.924 0.000 0.814 199 F N -2.977 116.840 119.950 -0.221 0.000 2.952 199 F HA 0.607 5.134 4.527 -0.000 0.000 0.329 199 F C -2.140 173.541 175.800 -0.197 0.000 1.137 199 F CA -1.309 56.532 58.000 -0.264 0.000 0.889 199 F CB 0.174 38.916 39.000 -0.430 0.000 1.335 199 F HN -0.374 nan 8.300 nan 0.000 0.449 200 Q N 1.482 121.249 119.800 -0.055 0.000 2.451 200 Q HA 0.702 5.042 4.340 -0.000 0.000 0.281 200 Q C -1.479 174.527 176.000 0.009 0.000 1.099 200 Q CA -0.829 54.916 55.803 -0.096 0.000 0.806 200 Q CB 2.778 31.465 28.738 -0.085 0.000 1.419 200 Q HN 0.614 nan 8.270 nan 0.000 0.427 201 I N 1.632 122.173 120.570 -0.048 0.000 2.328 201 I HA 0.603 4.773 4.170 -0.000 0.000 0.287 201 I C -0.280 175.868 176.117 0.052 0.000 1.012 201 I CA -0.640 60.626 61.300 -0.056 0.000 1.195 201 I CB 0.298 38.167 38.000 -0.219 0.000 1.350 201 I HN 0.695 nan 8.210 nan 0.000 0.464 202 A N 8.604 131.446 122.820 0.036 0.000 2.293 202 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 202 A C -0.735 176.915 177.584 0.111 0.000 1.119 202 A CA -0.408 51.623 52.037 -0.011 0.000 0.823 202 A CB 1.076 20.049 19.000 -0.044 0.000 1.097 202 A HN 0.826 nan 8.150 nan 0.000 0.491 203 W N -1.226 120.059 121.300 -0.026 0.000 3.248 203 W HA 0.684 5.344 4.660 -0.000 0.000 0.311 203 W C -1.117 175.379 176.519 -0.039 0.000 1.258 203 W CA -0.523 56.804 57.345 -0.030 0.000 1.191 203 W CB 1.034 30.479 29.460 -0.025 0.000 1.389 203 W HN 1.351 nan 8.180 nan 0.000 0.561 204 A N 1.370 124.317 122.820 0.212 0.000 2.574 204 A HA 0.963 5.283 4.320 -0.000 0.000 0.297 204 A C -1.601 176.080 177.584 0.162 0.000 1.062 204 A CA -0.167 51.901 52.037 0.053 0.000 0.686 204 A CB 1.353 20.303 19.000 -0.083 0.000 1.285 204 A HN 1.861 nan 8.150 nan 0.000 0.403 205 A N 0.822 123.733 122.820 0.152 0.000 2.609 205 A HA 0.900 5.220 4.320 -0.000 0.000 0.291 205 A C -1.178 176.441 177.584 0.059 0.000 1.096 205 A CA -0.266 51.808 52.037 0.062 0.000 0.684 205 A CB 1.740 20.751 19.000 0.018 0.000 1.282 205 A HN 2.140 nan 8.150 nan 0.000 0.412 206 Q N -0.319 119.501 119.800 0.033 0.000 2.418 206 Q HA 0.843 5.183 4.340 -0.000 0.000 0.282 206 Q C -0.838 175.195 176.000 0.055 0.000 1.044 206 Q CA -0.202 55.627 55.803 0.043 0.000 0.813 206 Q CB 1.748 30.501 28.738 0.025 0.000 1.428 206 Q HN 1.566 nan 8.270 nan 0.000 0.402 207 S N -0.130 115.609 115.700 0.064 0.000 2.552 207 S HA 0.451 4.921 4.470 -0.000 0.000 0.272 207 S C -0.044 174.595 174.600 0.065 0.000 1.150 207 S CA -0.021 58.225 58.200 0.077 0.000 0.849 207 S CB 1.100 64.359 63.200 0.100 0.000 1.113 207 S HN 1.126 nan 8.310 nan 0.000 0.458 208 S N 2.721 118.461 115.700 0.065 0.000 2.447 208 S HA 0.137 4.607 4.470 -0.000 0.000 0.233 208 S C 0.905 175.535 174.600 0.051 0.000 1.006 208 S CA 0.242 58.473 58.200 0.052 0.000 0.957 208 S CB -0.742 62.487 63.200 0.049 0.000 0.773 208 S HN 0.608 nan 8.310 nan 0.000 0.507 209 L N 2.021 123.281 121.223 0.062 0.000 2.452 209 L HA 0.321 4.661 4.340 -0.000 0.000 0.267 209 L C -0.329 176.574 176.870 0.055 0.000 1.188 209 L CA -0.582 54.294 54.840 0.059 0.000 0.821 209 L CB 0.618 42.720 42.059 0.071 0.000 1.102 209 L HN 0.071 nan 8.230 nan 0.000 0.470 210 V N 1.273 121.216 119.914 0.048 0.000 2.347 210 V HA 0.139 4.259 4.120 -0.000 0.000 0.280 210 V C 0.450 176.571 176.094 0.046 0.000 1.021 210 V CA -0.418 61.908 62.300 0.044 0.000 0.847 210 V CB 1.195 33.039 31.823 0.035 0.000 0.990 210 V HN 0.969 nan 8.190 nan 0.000 0.444 211 S N 3.035 118.766 115.700 0.052 0.000 3.559 211 S HA -0.156 4.314 4.470 -0.000 0.000 0.369 211 S C 0.448 175.080 174.600 0.055 0.000 0.987 211 S CA 1.130 59.362 58.200 0.053 0.000 1.187 211 S CB -0.994 62.232 63.200 0.043 0.000 0.914 211 S HN 0.949 nan 8.310 nan 0.000 0.480 212 T N 1.819 116.412 114.554 0.064 0.000 2.855 212 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 212 T C 0.349 175.097 174.700 0.079 0.000 1.007 212 T CA -0.596 61.543 62.100 0.064 0.000 1.009 212 T CB 1.593 70.501 68.868 0.066 0.000 0.983 212 T HN 0.163 nan 8.240 nan 0.000 0.455 213 T N 3.879 118.473 114.554 0.068 0.000 2.738 213 T HA 0.184 4.534 4.350 -0.000 0.000 0.293 213 T C 1.592 176.351 174.700 0.099 0.000 0.913 213 T CA -0.258 61.887 62.100 0.074 0.000 1.103 213 T CB 0.026 68.919 68.868 0.042 0.000 0.880 213 T HN 0.403 nan 8.240 nan 0.000 0.526 214 L N 2.335 123.657 121.223 0.165 0.000 2.131 214 L HA 0.306 4.646 4.340 -0.000 0.000 0.206 214 L C 1.528 178.542 176.870 0.241 0.000 1.087 214 L CA 0.419 55.413 54.840 0.257 0.000 0.767 214 L CB -0.338 41.933 42.059 0.355 0.000 0.917 214 L HN 0.816 nan 8.230 nan 0.000 0.441 215 G N -0.821 108.077 108.800 0.163 0.000 2.321 215 G HA2 0.416 4.376 3.960 -0.000 0.000 0.296 215 G HA3 0.416 4.376 3.960 -0.000 0.000 0.296 215 G C -1.561 173.163 174.900 -0.293 0.000 1.287 215 G CA -0.848 44.037 45.100 -0.358 0.000 0.846 215 G HN -0.093 nan 8.290 nan 0.000 0.508 216 R N -1.154 119.035 120.500 -0.519 0.000 2.854 216 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 216 R C -0.833 175.387 176.300 -0.134 0.000 0.994 216 R CA -0.862 55.114 56.100 -0.208 0.000 0.945 216 R CB 2.444 32.651 30.300 -0.156 0.000 1.194 216 R HN 0.389 nan 8.270 nan 0.000 0.476 217 I N 3.164 123.749 120.570 0.025 0.000 2.330 217 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 217 I C -0.204 175.990 176.117 0.129 0.000 1.001 217 I CA -0.590 60.793 61.300 0.137 0.000 1.193 217 I CB 1.291 39.360 38.000 0.115 0.000 1.345 217 I HN 0.290 nan 8.210 nan 0.000 0.461 218 M N 4.971 124.657 119.600 0.143 0.000 2.359 218 M HA 0.679 5.159 4.480 -0.000 0.000 0.322 218 M C -0.135 176.316 176.300 0.251 0.000 1.166 218 M CA -0.621 54.767 55.300 0.147 0.000 1.067 218 M CB 1.491 34.133 32.600 0.070 0.000 1.523 218 M HN 0.604 nan 8.290 nan 0.000 0.467 219 A N 1.578 124.542 122.820 0.240 0.000 2.427 219 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 219 A C -1.081 176.609 177.584 0.177 0.000 1.036 219 A CA -0.612 51.565 52.037 0.234 0.000 0.701 219 A CB 1.443 20.743 19.000 0.500 0.000 1.250 219 A HN 0.806 nan 8.150 nan 0.000 0.412 220 E N 1.379 121.611 120.200 0.054 0.000 2.187 220 E HA 0.744 5.094 4.350 -0.000 0.000 0.268 220 E C -1.336 175.235 176.600 -0.047 0.000 0.896 220 E CA -0.463 55.918 56.400 -0.032 0.000 0.766 220 E CB 1.130 30.876 29.700 0.077 0.000 1.142 220 E HN 0.782 nan 8.360 nan 0.000 0.408 221 Y N 1.998 122.208 120.300 -0.149 0.000 2.670 221 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 221 Y C -1.992 173.553 175.900 -0.592 0.000 1.185 221 Y CA -1.497 56.321 58.100 -0.470 0.000 1.053 221 Y CB 1.140 39.517 38.460 -0.138 0.000 1.298 221 Y HN 0.407 nan 8.280 nan 0.000 0.459 222 L N 3.639 124.479 121.223 -0.638 0.000 2.516 222 L HA 0.772 5.111 4.340 -0.000 0.000 0.267 222 L C -1.503 175.335 176.870 -0.052 0.000 0.957 222 L CA -0.687 53.935 54.840 -0.363 0.000 0.860 222 L CB 1.451 43.160 42.059 -0.583 0.000 1.265 222 L HN 1.004 nan 8.230 nan 0.000 0.403 223 V N 2.387 122.389 119.914 0.146 0.000 3.001 223 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 223 V C -0.717 175.479 176.094 0.170 0.000 1.099 223 V CA -0.593 61.825 62.300 0.197 0.000 0.989 223 V CB 2.431 34.410 31.823 0.259 0.000 1.040 223 V HN 0.866 nan 8.190 nan 0.000 0.434 224 E N 3.981 124.308 120.200 0.212 0.000 2.114 224 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 224 E C -1.188 175.579 176.600 0.278 0.000 0.896 224 E CA -0.741 55.789 56.400 0.216 0.000 0.750 224 E CB 1.685 31.548 29.700 0.271 0.000 1.121 224 E HN 0.535 nan 8.360 nan 0.000 0.413 225 L N 1.895 123.127 121.223 0.014 0.000 2.399 225 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 225 L C 0.557 177.328 176.870 -0.165 0.000 1.089 225 L CA -0.018 54.720 54.840 -0.171 0.000 0.802 225 L CB 1.079 42.602 42.059 -0.894 0.000 1.180 225 L HN 0.534 nan 8.230 nan 0.000 0.454 226 T N -0.292 114.270 114.554 0.013 0.000 2.802 226 T HA 0.364 4.714 4.350 -0.000 0.000 0.311 226 T C -1.835 173.007 174.700 0.236 0.000 1.405 226 T CA -0.480 61.656 62.100 0.061 0.000 1.016 226 T CB 0.861 69.586 68.868 -0.239 0.000 1.352 226 T HN 0.696 nan 8.240 nan 0.000 0.498 227 D N 1.974 122.464 120.400 0.150 0.000 3.908 227 D HA -0.084 4.556 4.640 -0.000 0.000 0.237 227 D C -2.668 173.685 176.300 0.088 0.000 1.091 227 D CA 0.155 54.204 54.000 0.082 0.000 1.147 227 D CB -0.413 40.393 40.800 0.010 0.000 0.857 227 D HN 0.361 nan 8.370 nan 0.000 0.410 228 P HA 0.239 nan 4.420 nan 0.000 0.270 228 P C -0.280 176.901 177.300 -0.197 0.000 1.223 228 P CA -0.376 62.532 63.100 -0.321 0.000 0.785 228 P CB 0.972 32.507 31.700 -0.276 0.000 0.923 229 V N 0.970 120.740 119.914 -0.239 0.000 3.023 229 V HA 0.216 4.336 4.120 -0.000 0.000 0.294 229 V C -1.450 174.560 176.094 -0.139 0.000 1.324 229 V CA -0.845 61.373 62.300 -0.137 0.000 0.979 229 V CB 2.073 33.846 31.823 -0.083 0.000 1.093 229 V HN 0.522 nan 8.190 nan 0.000 0.434 230 D N 3.837 124.179 120.400 -0.098 0.000 2.458 230 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 230 D C 1.181 177.436 176.300 -0.076 0.000 1.146 230 D CA 0.938 54.887 54.000 -0.086 0.000 0.877 230 D CB 2.057 42.819 40.800 -0.062 0.000 1.176 230 D HN 0.613 nan 8.370 nan 0.000 0.461 231 V N 4.380 124.247 119.914 -0.079 0.000 2.317 231 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 231 V C 2.051 178.116 176.094 -0.049 0.000 1.065 231 V CA 2.766 65.026 62.300 -0.067 0.000 1.049 231 V CB -0.478 31.305 31.823 -0.066 0.000 0.651 231 V HN 0.782 nan 8.190 nan 0.000 0.450 232 T N 0.750 115.278 114.554 -0.043 0.000 2.699 232 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 232 T C 1.721 176.404 174.700 -0.029 0.000 1.036 232 T CA 2.323 64.403 62.100 -0.033 0.000 1.147 232 T CB -0.372 68.478 68.868 -0.030 0.000 0.862 232 T HN 0.565 nan 8.240 nan 0.000 0.446 233 I N 1.308 121.859 120.570 -0.032 0.000 2.353 233 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 233 I C 2.493 178.597 176.117 -0.022 0.000 1.119 233 I CA 0.776 62.060 61.300 -0.026 0.000 1.417 233 I CB -0.429 37.554 38.000 -0.028 0.000 1.078 233 I HN 0.164 nan 8.210 nan 0.000 0.421 234 N N 1.168 119.852 118.700 -0.027 0.000 2.430 234 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 234 N C 0.844 176.348 175.510 -0.009 0.000 1.032 234 N CA 0.855 53.894 53.050 -0.017 0.000 0.893 234 N CB 0.002 38.474 38.487 -0.025 0.000 0.957 234 N HN 0.416 nan 8.380 nan 0.000 0.442 235 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 235 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 235 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 235 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 235 Q HN 0.000 nan 8.270 nan 0.000 0.481