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 1r2c_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.096 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 L N 1.025 122.177 121.223 -0.118 0.000 2.362 2 L HA 0.651 4.999 4.340 0.013 0.000 0.271 2 L C -0.096 176.650 176.870 -0.207 0.000 1.002 2 L CA -0.455 54.282 54.840 -0.172 0.000 0.818 2 L CB 1.624 43.582 42.059 -0.169 0.000 1.298 2 L HN 0.375 nan 8.230 nan 0.000 0.420 3 L N 1.129 122.167 121.223 -0.308 0.000 2.473 3 L HA 0.099 4.447 4.340 0.013 0.000 0.268 3 L C 1.617 178.235 176.870 -0.421 0.000 1.215 3 L CA 0.326 54.892 54.840 -0.457 0.000 0.823 3 L CB 0.803 42.360 42.059 -0.838 0.000 1.099 3 L HN 0.942 nan 8.230 nan 0.000 0.483 4 S N 1.474 116.966 115.700 -0.346 0.000 2.383 4 S HA -0.233 4.244 4.470 0.013 0.000 0.229 4 S C 1.170 175.722 174.600 -0.079 0.000 1.030 4 S CA 1.469 59.580 58.200 -0.148 0.000 1.002 4 S CB -0.539 62.648 63.200 -0.022 0.000 0.829 4 S HN 0.634 nan 8.310 nan 0.000 0.467 5 F N 0.834 120.804 119.950 0.033 0.000 2.641 5 F HA 0.589 5.123 4.527 0.012 0.000 0.302 5 F C 1.586 177.480 175.800 0.157 0.000 1.098 5 F CA -0.847 57.201 58.000 0.080 0.000 1.318 5 F CB -0.401 38.665 39.000 0.110 0.000 1.035 5 F HN 0.233 nan 8.300 nan 0.000 0.551 6 E N 0.584 120.727 120.200 -0.094 0.000 2.190 6 E HA -0.099 4.259 4.350 0.013 0.000 0.191 6 E C 2.220 178.846 176.600 0.043 0.000 0.978 6 E CA 0.005 56.417 56.400 0.020 0.000 0.839 6 E CB 0.015 29.577 29.700 -0.230 0.000 0.787 6 E HN 0.138 nan 8.360 nan 0.000 0.473 7 R N 1.965 122.443 120.500 -0.037 0.000 2.143 7 R HA -0.236 4.112 4.340 0.013 0.000 0.239 7 R C 2.195 178.461 176.300 -0.056 0.000 1.126 7 R CA 2.505 58.566 56.100 -0.065 0.000 0.927 7 R CB -0.615 29.651 30.300 -0.057 0.000 0.860 7 R HN 0.321 nan 8.270 nan 0.000 0.433 8 K N -1.336 119.015 120.400 -0.082 0.000 2.281 8 K HA -0.167 4.160 4.320 0.013 0.000 0.203 8 K C 1.863 178.343 176.600 -0.201 0.000 1.046 8 K CA 1.799 57.980 56.287 -0.178 0.000 0.938 8 K CB -0.425 31.897 32.500 -0.296 0.000 0.737 8 K HN 0.269 nan 8.250 nan 0.000 0.458 9 Y N 1.135 121.442 120.300 0.011 0.000 2.517 9 Y HA 0.156 4.713 4.550 0.013 0.000 0.281 9 Y C 0.965 176.883 175.900 0.030 0.000 1.125 9 Y CA -0.056 58.064 58.100 0.033 0.000 1.283 9 Y CB 0.191 38.685 38.460 0.056 0.000 1.042 9 Y HN -0.137 nan 8.280 nan 0.000 0.547 10 R N 1.655 122.191 120.500 0.060 0.000 4.886 10 R HA 0.100 4.448 4.340 0.013 0.000 0.181 10 R C -0.272 176.123 176.300 0.158 0.000 1.989 10 R CA -0.180 55.869 56.100 -0.084 0.000 1.623 10 R CB -0.690 29.314 30.300 -0.492 0.000 1.383 10 R HN 0.096 nan 8.270 nan 0.000 0.847 11 V N -1.733 118.331 119.914 0.249 0.000 3.109 11 V HA 0.474 4.602 4.120 0.013 0.000 0.317 11 V C 0.506 176.768 176.094 0.279 0.000 1.074 11 V CA -1.191 61.238 62.300 0.215 0.000 1.033 11 V CB 1.445 33.350 31.823 0.136 0.000 1.111 11 V HN 0.436 nan 8.190 nan 0.000 0.458 12 R N 1.312 121.935 120.500 0.206 0.000 2.577 12 R HA 0.774 5.122 4.340 0.013 0.000 0.269 12 R C 0.348 176.721 176.300 0.121 0.000 1.084 12 R CA 0.200 56.410 56.100 0.182 0.000 1.163 12 R CB 0.393 30.784 30.300 0.152 0.000 1.100 12 R HN 2.184 nan 8.270 nan 0.000 0.547 13 G N -1.323 107.536 108.800 0.098 0.000 2.662 13 G HA2 0.290 4.258 3.960 0.013 0.000 0.686 13 G HA3 0.290 4.258 3.960 0.013 0.000 0.686 13 G C 0.436 175.355 174.900 0.032 0.000 1.271 13 G CA -0.158 44.983 45.100 0.068 0.000 0.816 13 G HN 1.596 nan 8.290 nan 0.000 0.608 14 G N -1.833 106.988 108.800 0.036 0.000 2.179 14 G HA2 0.204 4.172 3.960 0.013 0.000 0.220 14 G HA3 0.204 4.172 3.960 0.013 0.000 0.220 14 G C 1.176 176.079 174.900 0.005 0.000 0.990 14 G CA 1.292 46.397 45.100 0.009 0.000 0.646 14 G HN 2.832 nan 8.290 nan 0.000 0.517 15 T N -1.081 113.506 114.554 0.054 0.000 2.802 15 T HA 0.590 4.948 4.350 0.013 0.000 0.305 15 T C 1.320 176.081 174.700 0.101 0.000 1.053 15 T CA 0.433 62.599 62.100 0.109 0.000 1.058 15 T CB 1.454 70.405 68.868 0.139 0.000 0.988 15 T HN 0.217 nan 8.240 nan 0.000 0.539 16 L N 0.610 121.930 121.223 0.162 0.000 2.500 16 L HA 0.555 4.902 4.340 0.013 0.000 0.219 16 L C 0.663 177.598 176.870 0.108 0.000 1.057 16 L CA 0.611 55.551 54.840 0.167 0.000 0.854 16 L CB -0.191 42.044 42.059 0.293 0.000 1.078 16 L HN 0.874 nan 8.230 nan 0.000 0.480 17 I N -3.947 116.647 120.570 0.042 0.000 2.918 17 I HA 0.606 4.784 4.170 0.013 0.000 0.301 17 I C 0.617 176.672 176.117 -0.104 0.000 1.312 17 I CA -0.022 61.201 61.300 -0.129 0.000 1.007 17 I CB 1.904 39.667 38.000 -0.394 0.000 1.281 17 I HN 0.123 nan 8.210 nan 0.000 0.440 18 G N 3.200 111.939 108.800 -0.102 0.000 2.299 18 G HA2 -0.013 3.955 3.960 0.013 0.000 0.237 18 G HA3 -0.013 3.955 3.960 0.013 0.000 0.237 18 G C 1.270 176.135 174.900 -0.059 0.000 1.027 18 G CA 0.453 45.524 45.100 -0.049 0.000 0.619 18 G HN 2.473 nan 8.290 nan 0.000 0.513 19 G N 0.680 109.478 108.800 -0.004 0.000 2.582 19 G HA2 -0.275 3.693 3.960 0.013 0.000 0.288 19 G HA3 -0.275 3.693 3.960 0.013 0.000 0.288 19 G C 0.561 175.468 174.900 0.012 0.000 1.247 19 G CA 1.195 46.300 45.100 0.008 0.000 0.972 19 G HN 1.065 nan 8.290 nan 0.000 0.557 20 D N -0.153 120.251 120.400 0.006 0.000 2.228 20 D HA -0.044 4.604 4.640 0.013 0.000 0.203 20 D C 2.421 178.713 176.300 -0.014 0.000 0.988 20 D CA 1.267 55.282 54.000 0.026 0.000 0.864 20 D CB -0.099 40.711 40.800 0.017 0.000 0.928 20 D HN 0.405 nan 8.370 nan 0.000 0.469 21 L N -0.395 120.735 121.223 -0.155 0.000 1.991 21 L HA -0.223 4.125 4.340 0.013 0.000 0.221 21 L C 1.167 177.811 176.870 -0.377 0.000 1.079 21 L CA 1.860 56.458 54.840 -0.404 0.000 0.778 21 L CB -0.440 41.168 42.059 -0.752 0.000 0.893 21 L HN 0.058 nan 8.230 nan 0.000 0.437 22 F N -1.719 118.296 119.950 0.110 0.000 2.654 22 F HA 0.268 4.806 4.527 0.019 0.000 0.303 22 F C 0.484 176.137 175.800 -0.244 0.000 1.099 22 F CA -1.101 56.899 58.000 0.001 0.000 1.270 22 F CB -0.488 38.423 39.000 -0.149 0.000 1.024 22 F HN 0.026 nan 8.300 nan 0.000 0.548 23 D N 2.165 122.644 120.400 0.133 0.000 2.508 23 D HA 0.284 4.932 4.640 0.013 0.000 0.224 23 D C -0.470 175.959 176.300 0.215 0.000 1.171 23 D CA 0.295 54.371 54.000 0.127 0.000 1.006 23 D CB -0.433 40.485 40.800 0.196 0.000 1.073 23 D HN 0.165 nan 8.370 nan 0.000 0.513 24 F N -0.035 119.824 119.950 -0.152 0.000 2.858 24 F HA 0.577 5.110 4.527 0.009 0.000 0.319 24 F C -1.507 174.190 175.800 -0.172 0.000 1.166 24 F CA -1.516 56.487 58.000 0.004 0.000 0.899 24 F CB 0.848 39.913 39.000 0.108 0.000 1.332 24 F HN -0.085 nan 8.300 nan 0.000 0.461 25 W N 0.753 122.254 121.300 0.336 0.000 2.655 25 W HA 0.753 5.418 4.660 0.008 0.000 0.358 25 W C -1.325 175.388 176.519 0.322 0.000 1.100 25 W CA -1.230 56.241 57.345 0.209 0.000 1.195 25 W CB 2.110 31.699 29.460 0.216 0.000 1.403 25 W HN 0.375 nan 8.180 nan 0.000 0.589 26 V N 2.040 122.231 119.914 0.462 0.000 2.501 26 V HA 0.462 4.590 4.120 0.013 0.000 0.277 26 V C 0.570 176.879 176.094 0.359 0.000 1.004 26 V CA 0.345 62.865 62.300 0.366 0.000 0.862 26 V CB 0.673 32.665 31.823 0.282 0.000 1.035 26 V HN 0.969 nan 8.190 nan 0.000 0.448 27 G N 7.406 116.372 108.800 0.277 0.000 2.527 27 G HA2 -0.173 3.795 3.960 0.013 0.000 0.268 27 G HA3 -0.173 3.795 3.960 0.013 0.000 0.268 27 G C -1.260 173.741 174.900 0.168 0.000 1.175 27 G CA 0.325 45.546 45.100 0.202 0.000 0.962 27 G HN 0.553 nan 8.290 nan 0.000 0.560 28 P HA 0.177 nan 4.420 nan 0.000 0.245 28 P C 0.013 177.361 177.300 0.080 0.000 1.203 28 P CA 0.497 63.569 63.100 -0.046 0.000 0.792 28 P CB 0.130 31.694 31.700 -0.225 0.000 0.997 29 Y N 0.693 121.157 120.300 0.272 0.000 2.436 29 Y HA 0.213 4.771 4.550 0.012 0.000 0.336 29 Y C 0.946 176.957 175.900 0.184 0.000 1.049 29 Y CA -0.736 57.490 58.100 0.211 0.000 1.294 29 Y CB -0.290 38.229 38.460 0.098 0.000 1.179 29 Y HN -0.130 nan 8.280 nan 0.000 0.520 30 F N 3.873 123.842 119.950 0.033 0.000 2.412 30 F HA 0.339 4.872 4.527 0.010 0.000 0.348 30 F C 0.255 175.816 175.800 -0.398 0.000 1.102 30 F CA -0.576 57.088 58.000 -0.560 0.000 1.196 30 F CB 0.594 39.245 39.000 -0.582 0.000 1.144 30 F HN 0.340 nan 8.300 nan 0.000 0.541 31 V N 4.653 123.618 119.914 -1.581 0.000 2.403 31 V HA 0.371 4.499 4.120 0.013 0.000 0.228 31 V C 1.284 176.619 176.094 -1.265 0.000 1.082 31 V CA 0.740 62.312 62.300 -1.214 0.000 1.073 31 V CB -1.455 29.592 31.823 -1.292 0.000 0.696 31 V HN 1.287 nan 8.190 nan 0.000 0.485 32 G N -0.701 107.280 108.800 -1.365 0.000 2.819 32 G HA2 -0.287 3.681 3.960 0.013 0.000 0.682 32 G HA3 -0.287 3.681 3.960 0.013 0.000 0.682 32 G C 0.013 174.715 174.900 -0.331 0.000 1.481 32 G CA 0.257 45.013 45.100 -0.575 0.000 0.904 32 G HN 0.546 nan 8.290 nan 0.000 0.563 33 F N 0.693 120.489 119.950 -0.255 0.000 2.126 33 F HA 0.052 4.587 4.527 0.013 0.000 0.299 33 F C 2.393 177.833 175.800 -0.600 0.000 1.096 33 F CA 2.642 60.319 58.000 -0.539 0.000 1.255 33 F CB -0.245 38.481 39.000 -0.458 0.000 0.997 33 F HN 0.343 nan 8.300 nan 0.000 0.479 34 F N 0.700 120.577 119.950 -0.122 0.000 2.293 34 F HA 0.068 4.602 4.527 0.012 0.000 0.300 34 F C 2.629 178.293 175.800 -0.226 0.000 1.086 34 F CA 1.048 58.957 58.000 -0.153 0.000 1.375 34 F CB -1.417 37.613 39.000 0.050 0.000 1.045 34 F HN 0.065 nan 8.300 nan 0.000 0.516 35 G N -0.193 108.502 108.800 -0.174 0.000 2.402 35 G HA2 -0.154 3.814 3.960 0.013 0.000 0.216 35 G HA3 -0.154 3.814 3.960 0.013 0.000 0.216 35 G C 1.863 176.602 174.900 -0.268 0.000 1.162 35 G CA 1.019 45.990 45.100 -0.214 0.000 0.777 35 G HN 0.225 nan 8.290 nan 0.000 0.539 36 V N 1.980 121.596 119.914 -0.497 0.000 2.237 36 V HA -0.226 3.902 4.120 0.013 0.000 0.245 36 V C 3.314 179.142 176.094 -0.444 0.000 1.046 36 V CA 2.558 64.519 62.300 -0.565 0.000 1.007 36 V CB -0.751 30.493 31.823 -0.965 0.000 0.638 36 V HN 0.614 nan 8.190 nan 0.000 0.445 37 S N 0.920 116.263 115.700 -0.595 0.000 2.400 37 S HA -0.200 4.278 4.470 0.013 0.000 0.232 37 S C 2.039 176.703 174.600 0.108 0.000 1.025 37 S CA 1.485 59.498 58.200 -0.312 0.000 0.993 37 S CB -0.622 62.403 63.200 -0.291 0.000 0.808 37 S HN 0.604 nan 8.310 nan 0.000 0.478 38 A N 2.667 125.559 122.820 0.120 0.000 1.858 38 A HA 0.038 4.366 4.320 0.013 0.000 0.216 38 A C 2.256 179.935 177.584 0.158 0.000 1.190 38 A CA 1.551 53.738 52.037 0.250 0.000 0.617 38 A CB -0.802 18.387 19.000 0.315 0.000 0.827 38 A HN 0.489 nan 8.150 nan 0.000 0.443 39 I N -1.086 119.516 120.570 0.053 0.000 2.151 39 I HA -0.247 3.931 4.170 0.013 0.000 0.243 39 I C 2.359 178.499 176.117 0.038 0.000 1.080 39 I CA 1.607 62.916 61.300 0.015 0.000 1.339 39 I CB -1.589 36.373 38.000 -0.063 0.000 1.039 39 I HN 0.466 nan 8.210 nan 0.000 0.409 40 F N 1.844 121.685 119.950 -0.181 0.000 2.043 40 F HA -0.311 4.224 4.527 0.014 0.000 0.297 40 F C 2.407 178.105 175.800 -0.170 0.000 1.118 40 F CA 1.829 59.677 58.000 -0.255 0.000 1.202 40 F CB -0.851 37.857 39.000 -0.488 0.000 0.965 40 F HN -0.066 nan 8.300 nan 0.000 0.482 41 F N 0.534 120.417 119.950 -0.111 0.000 2.171 41 F HA -0.160 4.374 4.527 0.012 0.000 0.300 41 F C 2.357 178.003 175.800 -0.257 0.000 1.090 41 F CA 1.473 59.320 58.000 -0.254 0.000 1.293 41 F CB -0.944 37.987 39.000 -0.114 0.000 1.013 41 F HN 0.005 nan 8.300 nan 0.000 0.486 42 I N -1.535 119.042 120.570 0.011 0.000 2.252 42 I HA -0.310 3.868 4.170 0.013 0.000 0.245 42 I C 2.360 178.418 176.117 -0.097 0.000 1.102 42 I CA 1.106 62.362 61.300 -0.074 0.000 1.385 42 I CB -0.549 37.422 38.000 -0.048 0.000 1.064 42 I HN 0.038 nan 8.210 nan 0.000 0.414 43 F N 1.519 121.346 119.950 -0.205 0.000 2.010 43 F HA -0.276 4.259 4.527 0.014 0.000 0.296 43 F C 2.353 178.002 175.800 -0.252 0.000 1.146 43 F CA 1.730 59.602 58.000 -0.213 0.000 1.181 43 F CB -0.447 38.420 39.000 -0.220 0.000 0.965 43 F HN -0.146 nan 8.300 nan 0.000 0.480 44 L N 0.545 121.600 121.223 -0.281 0.000 2.034 44 L HA -0.267 4.080 4.340 0.013 0.000 0.217 44 L C 2.669 179.350 176.870 -0.314 0.000 1.077 44 L CA 2.297 56.921 54.840 -0.360 0.000 0.769 44 L CB -2.292 39.485 42.059 -0.470 0.000 0.890 44 L HN 0.467 nan 8.230 nan 0.000 0.435 45 G N -1.170 107.466 108.800 -0.273 0.000 2.433 45 G HA2 -0.196 3.772 3.960 0.013 0.000 0.216 45 G HA3 -0.196 3.772 3.960 0.013 0.000 0.216 45 G C 1.726 176.457 174.900 -0.281 0.000 1.186 45 G CA 1.004 45.941 45.100 -0.273 0.000 0.779 45 G HN 0.287 nan 8.290 nan 0.000 0.543 46 V N 1.137 120.876 119.914 -0.291 0.000 2.343 46 V HA -0.190 3.938 4.120 0.013 0.000 0.247 46 V C 3.137 179.060 176.094 -0.285 0.000 1.051 46 V CA 2.160 64.300 62.300 -0.267 0.000 1.036 46 V CB -0.577 31.099 31.823 -0.245 0.000 0.654 46 V HN 0.367 nan 8.190 nan 0.000 0.451 47 S N 0.420 115.880 115.700 -0.399 0.000 2.365 47 S HA -0.211 4.267 4.470 0.013 0.000 0.221 47 S C 1.936 176.412 174.600 -0.206 0.000 1.037 47 S CA 1.873 59.860 58.200 -0.355 0.000 1.060 47 S CB -0.548 62.364 63.200 -0.480 0.000 0.974 47 S HN 0.470 nan 8.310 nan 0.000 0.427 48 L N 1.024 122.128 121.223 -0.198 0.000 2.081 48 L HA -0.172 4.176 4.340 0.013 0.000 0.212 48 L C 2.247 178.954 176.870 -0.272 0.000 1.080 48 L CA 1.197 55.939 54.840 -0.163 0.000 0.754 48 L CB -0.680 41.325 42.059 -0.090 0.000 0.893 48 L HN 0.322 nan 8.230 nan 0.000 0.433 49 I N -0.487 119.943 120.570 -0.233 0.000 2.394 49 I HA -0.182 3.996 4.170 0.013 0.000 0.251 49 I C 2.558 178.546 176.117 -0.215 0.000 1.136 49 I CA 1.282 62.446 61.300 -0.226 0.000 1.425 49 I CB -0.713 37.175 38.000 -0.187 0.000 1.079 49 I HN 0.284 nan 8.210 nan 0.000 0.425 50 G N -0.160 108.551 108.800 -0.150 0.000 2.394 50 G HA2 -0.289 3.679 3.960 0.013 0.000 0.214 50 G HA3 -0.289 3.679 3.960 0.013 0.000 0.214 50 G C 1.581 176.443 174.900 -0.063 0.000 1.176 50 G CA 0.359 45.430 45.100 -0.048 0.000 0.786 50 G HN 0.237 nan 8.290 nan 0.000 0.533 51 Y N 2.038 122.196 120.300 -0.237 0.000 2.114 51 Y HA -0.027 4.531 4.550 0.013 0.000 0.284 51 Y C 3.029 178.648 175.900 -0.468 0.000 1.143 51 Y CA 1.183 59.132 58.100 -0.253 0.000 1.135 51 Y CB -0.696 37.637 38.460 -0.212 0.000 0.980 51 Y HN 0.250 nan 8.280 nan 0.000 0.499 52 A N 0.336 122.770 122.820 -0.643 0.000 1.873 52 A HA -0.234 4.094 4.320 0.013 0.000 0.218 52 A C 2.494 179.833 177.584 -0.408 0.000 1.193 52 A CA 2.612 54.112 52.037 -0.895 0.000 0.629 52 A CB -1.639 16.730 19.000 -1.052 0.000 0.826 52 A HN 0.595 nan 8.150 nan 0.000 0.447 53 A N 0.260 122.833 122.820 -0.412 0.000 1.892 53 A HA -0.188 4.140 4.320 0.013 0.000 0.218 53 A C 2.565 179.733 177.584 -0.693 0.000 1.188 53 A CA 2.957 54.660 52.037 -0.557 0.000 0.631 53 A CB -1.237 17.356 19.000 -0.679 0.000 0.822 53 A HN 1.211 nan 8.150 nan 0.000 0.447 54 S N -0.862 114.549 115.700 -0.481 0.000 2.383 54 S HA -0.215 4.263 4.470 0.013 0.000 0.229 54 S C 1.676 176.213 174.600 -0.106 0.000 1.030 54 S CA 1.468 59.574 58.200 -0.156 0.000 1.002 54 S CB -0.475 62.782 63.200 0.094 0.000 0.829 54 S HN 0.571 nan 8.310 nan 0.000 0.467 55 Q N 1.537 121.293 119.800 -0.073 0.000 2.515 55 Q HA 0.273 4.621 4.340 0.013 0.000 0.212 55 Q C 1.106 177.085 176.000 -0.035 0.000 0.970 55 Q CA 0.695 56.512 55.803 0.025 0.000 0.941 55 Q CB -0.573 28.265 28.738 0.167 0.000 0.998 55 Q HN 0.695 nan 8.270 nan 0.000 0.518 56 G N 1.439 110.148 108.800 -0.152 0.000 2.537 56 G HA2 0.338 4.306 3.960 0.013 0.000 0.297 56 G HA3 0.338 4.306 3.960 0.013 0.000 0.297 56 G C -1.590 173.215 174.900 -0.158 0.000 1.310 56 G CA -0.865 44.141 45.100 -0.158 0.000 1.027 56 G HN 0.008 nan 8.290 nan 0.000 0.505 57 P HA 0.020 nan 4.420 nan 0.000 0.199 57 P C 1.075 178.314 177.300 -0.101 0.000 1.169 57 P CA 0.750 63.804 63.100 -0.077 0.000 0.900 57 P CB -0.325 31.350 31.700 -0.041 0.000 0.733 58 T N -2.447 112.051 114.554 -0.094 0.000 2.732 58 T HA 0.145 4.503 4.350 0.013 0.000 0.287 58 T C -0.172 174.413 174.700 -0.191 0.000 0.993 58 T CA -0.210 61.862 62.100 -0.047 0.000 0.966 58 T CB 0.140 69.016 68.868 0.015 0.000 1.047 58 T HN 0.166 nan 8.240 nan 0.000 0.527 59 W N -0.149 121.142 121.300 -0.014 0.000 2.714 59 W HA 0.313 4.981 4.660 0.013 0.000 0.353 59 W C 0.369 176.863 176.519 -0.040 0.000 0.999 59 W CA -0.585 56.740 57.345 -0.034 0.000 1.629 59 W CB 0.548 29.983 29.460 -0.042 0.000 1.106 59 W HN 0.596 nan 8.180 nan 0.000 0.545 60 D N 2.973 123.459 120.400 0.144 0.000 2.434 60 D HA -0.044 4.604 4.640 0.013 0.000 0.252 60 D C -0.878 175.428 176.300 0.010 0.000 1.185 60 D CA -0.788 53.262 54.000 0.085 0.000 0.886 60 D CB 1.655 42.523 40.800 0.114 0.000 1.148 60 D HN -0.018 nan 8.370 nan 0.000 0.483 61 P HA -0.199 nan 4.420 nan 0.000 0.216 61 P C 1.414 178.619 177.300 -0.158 0.000 1.153 61 P CA 1.092 64.075 63.100 -0.195 0.000 0.858 61 P CB -0.082 31.399 31.700 -0.365 0.000 0.789 62 F N 0.412 120.398 119.950 0.059 0.000 2.293 62 F HA 0.040 4.575 4.527 0.013 0.000 0.300 62 F C 2.586 178.422 175.800 0.059 0.000 1.086 62 F CA 1.055 59.093 58.000 0.064 0.000 1.375 62 F CB -1.345 37.691 39.000 0.061 0.000 1.045 62 F HN -0.007 nan 8.300 nan 0.000 0.516 63 A N -0.604 122.331 122.820 0.192 0.000 2.252 63 A HA 0.269 4.597 4.320 0.013 0.000 0.213 63 A C 1.025 178.639 177.584 0.051 0.000 1.188 63 A CA -0.236 51.873 52.037 0.121 0.000 0.863 63 A CB -0.474 18.587 19.000 0.101 0.000 0.893 63 A HN 0.141 nan 8.150 nan 0.000 0.495 64 I N 0.760 121.337 120.570 0.011 0.000 2.754 64 I HA 0.190 4.367 4.170 0.013 0.000 0.285 64 I C 0.488 176.603 176.117 -0.004 0.000 1.166 64 I CA 0.392 61.657 61.300 -0.057 0.000 1.417 64 I CB 1.150 39.080 38.000 -0.117 0.000 1.382 64 I HN 0.182 nan 8.210 nan 0.000 0.588 65 S N 6.900 122.587 115.700 -0.022 0.000 2.652 65 S HA 0.430 4.908 4.470 0.013 0.000 0.273 65 S C -0.989 173.625 174.600 0.023 0.000 1.172 65 S CA -0.768 57.452 58.200 0.032 0.000 1.009 65 S CB 0.532 63.764 63.200 0.053 0.000 1.094 65 S HN 0.352 nan 8.310 nan 0.000 0.471 66 I N 4.592 125.206 120.570 0.072 0.000 2.307 66 I HA 0.431 4.608 4.170 0.013 0.000 0.289 66 I C -0.171 176.023 176.117 0.128 0.000 1.021 66 I CA -0.578 60.784 61.300 0.103 0.000 1.224 66 I CB 0.348 38.443 38.000 0.157 0.000 1.376 66 I HN 0.514 nan 8.210 nan 0.000 0.470 67 N N 8.269 126.998 118.700 0.048 0.000 2.430 67 N HA 0.556 5.304 4.740 0.013 0.000 0.298 67 N C -2.381 172.969 175.510 -0.267 0.000 1.130 67 N CA -1.300 51.685 53.050 -0.109 0.000 0.894 67 N CB 1.082 39.506 38.487 -0.104 0.000 1.209 67 N HN 0.348 nan 8.380 nan 0.000 0.503 68 P HA 0.224 nan 4.420 nan 0.000 0.275 68 P C -2.601 174.440 177.300 -0.431 0.000 1.270 68 P CA -0.749 61.756 63.100 -0.991 0.000 0.791 68 P CB -0.203 30.490 31.700 -1.678 0.000 1.089 69 P HA 0.153 nan 4.420 nan 0.000 0.278 69 P C -0.342 176.915 177.300 -0.071 0.000 1.266 69 P CA -0.154 62.847 63.100 -0.164 0.000 0.807 69 P CB 0.431 32.017 31.700 -0.190 0.000 1.094 70 D N 0.080 120.530 120.400 0.083 0.000 2.362 70 D HA 0.017 4.665 4.640 0.013 0.000 0.238 70 D C 1.762 178.066 176.300 0.007 0.000 1.212 70 D CA -0.007 54.017 54.000 0.038 0.000 0.902 70 D CB 0.534 41.381 40.800 0.078 0.000 1.180 70 D HN 0.283 nan 8.370 nan 0.000 0.445 71 L N 1.022 122.182 121.223 -0.105 0.000 2.131 71 L HA -0.209 4.139 4.340 0.013 0.000 0.210 71 L C 2.355 179.176 176.870 -0.082 0.000 1.092 71 L CA 1.181 55.927 54.840 -0.158 0.000 0.759 71 L CB -0.514 41.412 42.059 -0.221 0.000 0.903 71 L HN 0.484 nan 8.230 nan 0.000 0.435 72 K N -0.355 119.990 120.400 -0.092 0.000 2.281 72 K HA -0.225 4.103 4.320 0.013 0.000 0.203 72 K C 1.491 177.986 176.600 -0.176 0.000 1.046 72 K CA 1.622 57.817 56.287 -0.153 0.000 0.938 72 K CB -0.458 31.904 32.500 -0.230 0.000 0.737 72 K HN 0.231 nan 8.250 nan 0.000 0.458 73 Y N 1.646 121.920 120.300 -0.044 0.000 2.529 73 Y HA 0.116 4.674 4.550 0.013 0.000 0.290 73 Y C 1.832 177.735 175.900 0.005 0.000 1.177 73 Y CA 0.450 58.545 58.100 -0.009 0.000 1.305 73 Y CB -0.184 38.280 38.460 0.007 0.000 1.047 73 Y HN 0.409 nan 8.280 nan 0.000 0.522 74 G N 0.819 109.662 108.800 0.071 0.000 2.672 74 G HA2 -0.367 3.601 3.960 0.013 0.000 0.324 74 G HA3 -0.367 3.601 3.960 0.013 0.000 0.324 74 G C 0.794 175.668 174.900 -0.043 0.000 1.286 74 G CA 0.890 45.985 45.100 -0.008 0.000 1.004 74 G HN 0.313 nan 8.290 nan 0.000 0.548 75 L N 2.397 123.578 121.223 -0.070 0.000 2.667 75 L HA 0.420 4.768 4.340 0.013 0.000 0.232 75 L C 1.871 178.949 176.870 0.347 0.000 1.138 75 L CA 0.182 54.936 54.840 -0.143 0.000 0.921 75 L CB -0.279 41.633 42.059 -0.246 0.000 1.180 75 L HN 0.662 nan 8.230 nan 0.000 0.487 76 G N -0.010 108.955 108.800 0.276 0.000 2.588 76 G HA2 0.546 4.514 3.960 0.013 0.000 0.281 76 G HA3 0.546 4.514 3.960 0.013 0.000 0.281 76 G C -0.136 174.921 174.900 0.262 0.000 1.236 76 G CA -0.102 45.153 45.100 0.258 0.000 0.969 76 G HN 0.183 nan 8.290 nan 0.000 0.504 77 A N -0.948 121.955 122.820 0.138 0.000 2.386 77 A HA 0.680 5.008 4.320 0.013 0.000 0.248 77 A C 0.537 178.091 177.584 -0.050 0.000 1.082 77 A CA 0.474 52.525 52.037 0.024 0.000 0.789 77 A CB 0.405 19.396 19.000 -0.016 0.000 1.025 77 A HN 1.788 nan 8.150 nan 0.000 0.490 78 A N 2.406 125.100 122.820 -0.211 0.000 2.380 78 A HA 0.848 5.175 4.320 0.013 0.000 0.315 78 A C -2.739 174.620 177.584 -0.375 0.000 1.101 78 A CA -1.955 49.776 52.037 -0.509 0.000 0.771 78 A CB 0.840 19.362 19.000 -0.797 0.000 1.287 78 A HN 0.685 nan 8.150 nan 0.000 0.436 79 P HA 0.066 nan 4.420 nan 0.000 0.264 79 P C 0.632 177.746 177.300 -0.311 0.000 1.193 79 P CA -0.147 62.799 63.100 -0.256 0.000 0.763 79 P CB 0.485 32.090 31.700 -0.159 0.000 0.810 80 L N 4.062 125.037 121.223 -0.413 0.000 2.077 80 L HA -0.276 4.072 4.340 0.013 0.000 0.231 80 L C 2.587 179.170 176.870 -0.478 0.000 1.100 80 L CA 2.132 56.532 54.840 -0.733 0.000 0.819 80 L CB -1.652 39.702 42.059 -1.175 0.000 0.913 80 L HN 0.423 nan 8.230 nan 0.000 0.446 81 L N -1.241 119.856 121.223 -0.209 0.000 2.362 81 L HA -0.154 4.193 4.340 0.013 0.000 0.219 81 L C 1.143 178.028 176.870 0.025 0.000 1.134 81 L CA 0.852 55.726 54.840 0.057 0.000 0.807 81 L CB -0.321 41.776 42.059 0.063 0.000 0.927 81 L HN 0.404 nan 8.230 nan 0.000 0.447 82 E N -0.973 119.179 120.200 -0.080 0.000 2.815 82 E HA 0.277 4.634 4.350 0.013 0.000 0.211 82 E C 0.914 177.407 176.600 -0.179 0.000 1.004 82 E CA 0.384 56.724 56.400 -0.101 0.000 1.173 82 E CB 0.845 30.483 29.700 -0.104 0.000 1.163 82 E HN 0.351 nan 8.360 nan 0.000 0.449 83 G N -0.004 108.730 108.800 -0.110 0.000 2.797 83 G HA2 -0.232 3.736 3.960 0.013 0.000 0.195 83 G HA3 -0.232 3.736 3.960 0.013 0.000 0.195 83 G C 1.182 176.062 174.900 -0.034 0.000 1.026 83 G CA -0.211 44.830 45.100 -0.097 0.000 0.759 83 G HN 0.403 nan 8.290 nan 0.000 0.475 84 G N 0.664 109.363 108.800 -0.169 0.000 2.440 84 G HA2 -0.013 3.955 3.960 0.013 0.000 0.218 84 G HA3 -0.013 3.955 3.960 0.013 0.000 0.218 84 G C 1.557 176.377 174.900 -0.132 0.000 1.154 84 G CA 1.712 46.686 45.100 -0.209 0.000 0.767 84 G HN 0.376 nan 8.290 nan 0.000 0.552 85 F N -0.614 119.301 119.950 -0.057 0.000 2.134 85 F HA 0.037 4.572 4.527 0.013 0.000 0.299 85 F C 2.331 178.119 175.800 -0.020 0.000 1.097 85 F CA 0.625 58.589 58.000 -0.059 0.000 1.264 85 F CB -0.746 38.227 39.000 -0.046 0.000 1.001 85 F HN 0.339 nan 8.300 nan 0.000 0.479 86 W N 1.232 122.567 121.300 0.059 0.000 2.355 86 W HA -0.218 4.450 4.660 0.014 0.000 0.309 86 W C 2.398 178.873 176.519 -0.074 0.000 1.206 86 W CA 1.998 59.335 57.345 -0.013 0.000 1.284 86 W CB -0.493 28.870 29.460 -0.160 0.000 1.145 86 W HN 0.063 nan 8.180 nan 0.000 0.502 87 Q N 0.053 119.920 119.800 0.112 0.000 2.030 87 Q HA -0.225 4.123 4.340 0.013 0.000 0.204 87 Q C 2.489 178.298 176.000 -0.317 0.000 0.986 87 Q CA 2.040 57.727 55.803 -0.193 0.000 0.843 87 Q CB -0.895 27.742 28.738 -0.168 0.000 0.904 87 Q HN 0.381 nan 8.270 nan 0.000 0.420 88 A N 1.166 123.875 122.820 -0.186 0.000 1.865 88 A HA -0.215 4.113 4.320 0.013 0.000 0.217 88 A C 2.098 179.552 177.584 -0.216 0.000 1.191 88 A CA 1.528 53.467 52.037 -0.163 0.000 0.623 88 A CB -0.872 18.080 19.000 -0.079 0.000 0.826 88 A HN 0.341 nan 8.150 nan 0.000 0.444 89 I N -0.419 120.019 120.570 -0.219 0.000 2.208 89 I HA -0.261 3.917 4.170 0.013 0.000 0.245 89 I C 2.598 178.444 176.117 -0.451 0.000 1.097 89 I CA 1.795 62.908 61.300 -0.312 0.000 1.363 89 I CB -0.879 36.954 38.000 -0.277 0.000 1.051 89 I HN 0.284 nan 8.210 nan 0.000 0.413 90 T N 0.686 114.918 114.554 -0.536 0.000 2.652 90 T HA -0.156 4.202 4.350 0.013 0.000 0.267 90 T C 2.042 176.511 174.700 -0.386 0.000 1.039 90 T CA 1.508 63.291 62.100 -0.529 0.000 1.153 90 T CB -0.411 67.897 68.868 -0.933 0.000 0.863 90 T HN 0.117 nan 8.240 nan 0.000 0.428 91 V N 0.849 120.542 119.914 -0.368 0.000 2.332 91 V HA -0.231 3.897 4.120 0.013 0.000 0.248 91 V C 2.845 178.736 176.094 -0.339 0.000 1.055 91 V CA 1.471 63.600 62.300 -0.285 0.000 1.038 91 V CB -0.797 30.908 31.823 -0.198 0.000 0.651 91 V HN 0.628 nan 8.190 nan 0.000 0.450 92 C N -0.091 119.025 119.300 -0.308 0.000 2.429 92 C HA -0.080 4.388 4.460 0.013 0.000 0.277 92 C C 3.088 177.749 174.990 -0.549 0.000 1.262 92 C CA 0.706 59.552 59.018 -0.287 0.000 1.733 92 C CB -1.330 26.288 27.740 -0.204 0.000 2.010 92 C HN 0.646 nan 8.230 nan 0.000 0.483 93 A N 0.437 122.853 122.820 -0.673 0.000 1.873 93 A HA -0.177 4.151 4.320 0.013 0.000 0.218 93 A C 2.120 178.891 177.584 -1.355 0.000 1.193 93 A CA 1.736 53.079 52.037 -1.157 0.000 0.629 93 A CB -0.750 17.615 19.000 -1.059 0.000 0.826 93 A HN 0.608 nan 8.150 nan 0.000 0.447 94 L N -0.804 119.988 121.223 -0.719 0.000 1.989 94 L HA -0.188 4.160 4.340 0.013 0.000 0.211 94 L C 2.890 179.461 176.870 -0.499 0.000 1.071 94 L CA 1.333 55.932 54.840 -0.402 0.000 0.749 94 L CB -0.946 41.001 42.059 -0.186 0.000 0.890 94 L HN 0.521 nan 8.230 nan 0.000 0.431 95 G N -0.721 107.576 108.800 -0.837 0.000 2.442 95 G HA2 -0.275 3.693 3.960 0.013 0.000 0.219 95 G HA3 -0.275 3.693 3.960 0.013 0.000 0.219 95 G C 1.720 176.160 174.900 -0.767 0.000 1.141 95 G CA 0.900 45.163 45.100 -1.395 0.000 0.763 95 G HN 0.503 nan 8.290 nan 0.000 0.554 96 A N 0.423 122.886 122.820 -0.594 0.000 1.873 96 A HA 0.192 4.520 4.320 0.013 0.000 0.215 96 A C 2.151 179.747 177.584 0.019 0.000 1.186 96 A CA 1.396 53.310 52.037 -0.204 0.000 0.616 96 A CB -0.463 18.316 19.000 -0.368 0.000 0.823 96 A HN 0.232 nan 8.150 nan 0.000 0.442 97 F N 0.088 119.998 119.950 -0.068 0.000 2.075 97 F HA -0.085 4.450 4.527 0.012 0.000 0.297 97 F C 2.235 178.139 175.800 0.173 0.000 1.113 97 F CA 0.565 58.602 58.000 0.062 0.000 1.218 97 F CB -1.149 37.753 39.000 -0.164 0.000 0.984 97 F HN 0.096 nan 8.300 nan 0.000 0.472 98 I N -0.622 120.074 120.570 0.211 0.000 2.163 98 I HA -0.330 3.847 4.170 0.013 0.000 0.243 98 I C 2.487 178.699 176.117 0.158 0.000 1.085 98 I CA 1.491 62.871 61.300 0.132 0.000 1.347 98 I CB -0.619 37.409 38.000 0.047 0.000 1.044 98 I HN 0.045 nan 8.210 nan 0.000 0.408 99 S N -0.175 115.650 115.700 0.207 0.000 2.370 99 S HA -0.244 4.234 4.470 0.013 0.000 0.226 99 S C 1.662 176.439 174.600 0.295 0.000 1.033 99 S CA 1.302 59.684 58.200 0.303 0.000 1.011 99 S CB -0.452 62.979 63.200 0.385 0.000 0.852 99 S HN 0.561 nan 8.310 nan 0.000 0.457 100 W N 1.729 123.139 121.300 0.182 0.000 2.358 100 W HA -0.114 4.556 4.660 0.016 0.000 0.303 100 W C 2.216 178.837 176.519 0.170 0.000 1.208 100 W CA 1.334 58.784 57.345 0.175 0.000 1.274 100 W CB -0.310 29.286 29.460 0.227 0.000 1.138 100 W HN 0.284 nan 8.180 nan 0.000 0.515 101 M N 0.747 120.612 119.600 0.442 0.000 2.064 101 M HA -0.207 4.281 4.480 0.013 0.000 0.260 101 M C 2.175 178.456 176.300 -0.030 0.000 1.073 101 M CA 1.669 57.165 55.300 0.327 0.000 1.124 101 M CB -1.263 31.552 32.600 0.359 0.000 1.326 101 M HN 0.009 nan 8.290 nan 0.000 0.410 102 L N -0.235 120.866 121.223 -0.202 0.000 2.127 102 L HA -0.235 4.113 4.340 0.013 0.000 0.211 102 L C 2.690 179.330 176.870 -0.385 0.000 1.089 102 L CA 1.446 55.968 54.840 -0.531 0.000 0.757 102 L CB -0.828 40.443 42.059 -1.314 0.000 0.899 102 L HN 0.427 nan 8.230 nan 0.000 0.434 103 R N 0.589 120.975 120.500 -0.190 0.000 2.092 103 R HA -0.159 4.189 4.340 0.013 0.000 0.231 103 R C 2.009 178.211 176.300 -0.165 0.000 1.119 103 R CA 1.306 57.369 56.100 -0.061 0.000 0.970 103 R CB -0.031 30.183 30.300 -0.143 0.000 0.864 103 R HN 0.409 nan 8.270 nan 0.000 0.440 104 E N -0.138 119.909 120.200 -0.255 0.000 2.204 104 E HA -0.124 4.234 4.350 0.013 0.000 0.194 104 E C 1.938 178.397 176.600 -0.235 0.000 0.989 104 E CA 1.200 57.459 56.400 -0.234 0.000 0.824 104 E CB 0.178 29.765 29.700 -0.187 0.000 0.756 104 E HN 0.190 nan 8.360 nan 0.000 0.477 105 V N 1.797 121.528 119.914 -0.306 0.000 2.261 105 V HA -0.267 3.860 4.120 0.013 0.000 0.246 105 V C 2.103 177.905 176.094 -0.486 0.000 1.047 105 V CA 1.899 63.866 62.300 -0.554 0.000 1.015 105 V CB -0.547 30.864 31.823 -0.687 0.000 0.642 105 V HN 0.232 nan 8.190 nan 0.000 0.446 106 E N 0.083 120.118 120.200 -0.275 0.000 2.070 106 E HA -0.237 4.121 4.350 0.013 0.000 0.197 106 E C 2.195 178.614 176.600 -0.302 0.000 1.004 106 E CA 1.794 58.087 56.400 -0.178 0.000 0.805 106 E CB -0.307 29.442 29.700 0.082 0.000 0.744 106 E HN 0.558 nan 8.360 nan 0.000 0.451 107 I N 1.085 121.467 120.570 -0.313 0.000 2.264 107 I HA -0.270 3.908 4.170 0.013 0.000 0.248 107 I C 2.475 178.459 176.117 -0.220 0.000 1.111 107 I CA 0.824 61.905 61.300 -0.366 0.000 1.382 107 I CB -0.216 37.651 38.000 -0.222 0.000 1.060 107 I HN 0.001 nan 8.210 nan 0.000 0.418 108 S N 0.435 116.023 115.700 -0.186 0.000 2.356 108 S HA -0.121 4.357 4.470 0.013 0.000 0.223 108 S C 2.052 176.643 174.600 -0.014 0.000 1.032 108 S CA 1.056 59.209 58.200 -0.078 0.000 1.005 108 S CB -0.205 62.952 63.200 -0.072 0.000 0.867 108 S HN 0.368 nan 8.310 nan 0.000 0.449 109 R N 1.401 121.850 120.500 -0.085 0.000 2.070 109 R HA -0.087 4.261 4.340 0.013 0.000 0.233 109 R C 2.441 178.755 176.300 0.024 0.000 1.137 109 R CA 1.290 57.415 56.100 0.042 0.000 0.945 109 R CB -0.509 29.791 30.300 -0.001 0.000 0.845 109 R HN 0.365 nan 8.270 nan 0.000 0.430 110 K N 1.213 121.571 120.400 -0.070 0.000 2.113 110 K HA -0.132 4.196 4.320 0.013 0.000 0.208 110 K C 1.940 178.566 176.600 0.043 0.000 1.047 110 K CA 1.285 57.545 56.287 -0.045 0.000 0.928 110 K CB -0.074 32.312 32.500 -0.191 0.000 0.716 110 K HN 0.149 nan 8.250 nan 0.000 0.446 111 L N -0.059 121.180 121.223 0.028 0.000 2.599 111 L HA 0.086 4.434 4.340 0.013 0.000 0.230 111 L C 0.846 177.776 176.870 0.100 0.000 1.141 111 L CA 0.434 55.317 54.840 0.071 0.000 0.877 111 L CB -0.009 42.053 42.059 0.004 0.000 1.009 111 L HN 0.567 nan 8.230 nan 0.000 0.447 112 G N 1.849 110.713 108.800 0.105 0.000 2.273 112 G HA2 -0.295 3.673 3.960 0.013 0.000 0.280 112 G HA3 -0.295 3.673 3.960 0.013 0.000 0.280 112 G C 0.115 175.086 174.900 0.120 0.000 1.047 112 G CA 0.806 45.979 45.100 0.121 0.000 0.869 112 G HN 0.519 nan 8.290 nan 0.000 0.502 113 I N -3.221 117.432 120.570 0.139 0.000 3.170 113 I HA 0.941 5.119 4.170 0.013 0.000 0.312 113 I C 0.848 177.114 176.117 0.249 0.000 1.085 113 I CA -1.154 60.229 61.300 0.138 0.000 0.999 113 I CB 1.474 39.525 38.000 0.085 0.000 1.233 113 I HN 0.210 nan 8.210 nan 0.000 0.467 114 G N 0.865 109.816 108.800 0.253 0.000 2.544 114 G HA2 0.151 4.119 3.960 0.013 0.000 0.242 114 G HA3 0.151 4.119 3.960 0.013 0.000 0.242 114 G C -0.692 174.550 174.900 0.569 0.000 1.247 114 G CA -0.353 45.000 45.100 0.422 0.000 0.840 114 G HN 0.723 nan 8.290 nan 0.000 0.578 115 W N 0.703 122.083 121.300 0.134 0.000 3.447 115 W HA 0.247 4.913 4.660 0.009 0.000 0.348 115 W C 1.385 177.940 176.519 0.061 0.000 1.220 115 W CA -0.824 56.558 57.345 0.062 0.000 1.809 115 W CB -1.150 28.311 29.460 0.001 0.000 1.040 115 W HN 0.727 nan 8.180 nan 0.000 0.735 116 H N -0.417 118.787 119.070 0.223 0.000 2.319 116 H HA -0.175 4.388 4.556 0.012 0.000 0.299 116 H C 2.220 177.638 175.328 0.150 0.000 1.092 116 H CA 2.366 58.505 56.048 0.152 0.000 1.302 116 H CB -0.876 28.951 29.762 0.107 0.000 1.373 116 H HN -0.090 nan 8.280 nan 0.000 0.497 117 V N 1.553 121.630 119.914 0.272 0.000 2.233 117 V HA -0.217 3.911 4.120 0.013 0.000 0.247 117 V C -0.420 175.801 176.094 0.211 0.000 1.050 117 V CA 2.404 64.822 62.300 0.196 0.000 1.010 117 V CB -1.400 30.500 31.823 0.129 0.000 0.637 117 V HN 0.474 nan 8.190 nan 0.000 0.444 118 P HA -0.155 nan 4.420 nan 0.000 0.219 118 P C 1.911 179.350 177.300 0.232 0.000 1.146 118 P CA 1.536 64.768 63.100 0.221 0.000 0.808 118 P CB -0.014 31.743 31.700 0.094 0.000 0.779 119 L N -0.491 120.848 121.223 0.194 0.000 2.056 119 L HA -0.095 4.253 4.340 0.013 0.000 0.207 119 L C 2.783 179.733 176.870 0.133 0.000 1.078 119 L CA 1.509 56.434 54.840 0.141 0.000 0.749 119 L CB -1.091 41.027 42.059 0.099 0.000 0.901 119 L HN -0.057 nan 8.230 nan 0.000 0.433 120 A N -0.425 122.495 122.820 0.166 0.000 1.972 120 A HA -0.270 4.058 4.320 0.013 0.000 0.219 120 A C 2.084 179.788 177.584 0.200 0.000 1.169 120 A CA 1.330 53.458 52.037 0.153 0.000 0.635 120 A CB -0.766 18.331 19.000 0.161 0.000 0.810 120 A HN 0.429 nan 8.150 nan 0.000 0.446 121 F N 0.121 120.125 119.950 0.090 0.000 2.502 121 F HA -0.098 4.436 4.527 0.012 0.000 0.298 121 F C 2.070 177.935 175.800 0.109 0.000 1.111 121 F CA 0.299 58.359 58.000 0.101 0.000 1.445 121 F CB -0.662 38.414 39.000 0.127 0.000 1.081 121 F HN 0.300 nan 8.300 nan 0.000 0.558 122 C N -0.824 118.452 119.300 -0.039 0.000 2.450 122 C HA -0.090 4.378 4.460 0.013 0.000 0.279 122 C C 2.812 177.809 174.990 0.012 0.000 1.335 122 C CA 0.899 59.867 59.018 -0.083 0.000 1.749 122 C CB -1.148 26.599 27.740 0.012 0.000 1.963 122 C HN 0.345 nan 8.230 nan 0.000 0.501 123 V N 2.963 122.918 119.914 0.069 0.000 2.231 123 V HA -0.201 3.927 4.120 0.013 0.000 0.248 123 V C 0.227 176.517 176.094 0.327 0.000 1.054 123 V CA 2.757 65.172 62.300 0.191 0.000 1.015 123 V CB -2.022 29.867 31.823 0.110 0.000 0.638 123 V HN 0.409 nan 8.190 nan 0.000 0.444 124 P HA -0.161 nan 4.420 nan 0.000 0.216 124 P C 1.841 179.155 177.300 0.024 0.000 1.150 124 P CA 1.746 65.029 63.100 0.306 0.000 0.837 124 P CB -0.075 31.766 31.700 0.235 0.000 0.786 125 I N -1.399 119.055 120.570 -0.193 0.000 2.226 125 I HA -0.239 3.939 4.170 0.013 0.000 0.245 125 I C 2.572 178.746 176.117 0.095 0.000 1.100 125 I CA 1.354 62.546 61.300 -0.180 0.000 1.374 125 I CB -0.794 37.038 38.000 -0.279 0.000 1.057 125 I HN -0.155 nan 8.210 nan 0.000 0.413 126 F N 1.474 121.442 119.950 0.030 0.000 2.134 126 F HA -0.286 4.249 4.527 0.013 0.000 0.299 126 F C 2.414 178.288 175.800 0.124 0.000 1.097 126 F CA 1.829 59.897 58.000 0.114 0.000 1.264 126 F CB -0.278 38.784 39.000 0.102 0.000 1.001 126 F HN -0.021 nan 8.300 nan 0.000 0.479 127 M N -0.436 119.106 119.600 -0.096 0.000 2.175 127 M HA -0.114 4.374 4.480 0.013 0.000 0.264 127 M C 1.975 178.159 176.300 -0.193 0.000 1.063 127 M CA 1.623 56.751 55.300 -0.285 0.000 1.119 127 M CB -1.040 31.308 32.600 -0.420 0.000 1.377 127 M HN 0.293 nan 8.290 nan 0.000 0.415 128 F N -0.074 119.762 119.950 -0.191 0.000 2.095 128 F HA -0.262 4.273 4.527 0.014 0.000 0.298 128 F C 2.179 177.914 175.800 -0.108 0.000 1.104 128 F CA 1.874 59.830 58.000 -0.073 0.000 1.232 128 F CB -0.851 38.115 39.000 -0.055 0.000 0.987 128 F HN 0.234 nan 8.300 nan 0.000 0.475 129 C N -0.507 118.706 119.300 -0.145 0.000 2.425 129 C HA -0.129 4.339 4.460 0.013 0.000 0.277 129 C C 2.863 177.482 174.990 -0.618 0.000 1.280 129 C CA 0.981 59.716 59.018 -0.472 0.000 1.744 129 C CB -1.195 26.242 27.740 -0.505 0.000 1.989 129 C HN 0.424 nan 8.230 nan 0.000 0.491 130 V N 0.992 120.675 119.914 -0.384 0.000 2.261 130 V HA -0.237 3.891 4.120 0.013 0.000 0.246 130 V C 2.325 178.402 176.094 -0.028 0.000 1.047 130 V CA 2.039 64.268 62.300 -0.119 0.000 1.015 130 V CB -0.618 31.062 31.823 -0.237 0.000 0.642 130 V HN 0.538 nan 8.190 nan 0.000 0.446 131 L N -0.564 120.633 121.223 -0.044 0.000 2.027 131 L HA -0.173 4.175 4.340 0.013 0.000 0.206 131 L C 2.719 179.605 176.870 0.025 0.000 1.074 131 L CA 1.452 56.365 54.840 0.122 0.000 0.745 131 L CB -0.625 41.564 42.059 0.215 0.000 0.898 131 L HN 0.322 nan 8.230 nan 0.000 0.433 132 Q N -0.904 118.753 119.800 -0.238 0.000 2.204 132 Q HA -0.001 4.347 4.340 0.013 0.000 0.198 132 Q C 2.169 178.193 176.000 0.040 0.000 0.946 132 Q CA 1.101 56.778 55.803 -0.209 0.000 0.859 132 Q CB 0.133 28.476 28.738 -0.659 0.000 0.946 132 Q HN 0.399 nan 8.270 nan 0.000 0.474 133 V N -0.497 119.340 119.914 -0.127 0.000 2.735 133 V HA -0.031 4.097 4.120 0.013 0.000 0.234 133 V C 1.914 178.025 176.094 0.028 0.000 1.121 133 V CA 0.703 63.005 62.300 0.003 0.000 1.160 133 V CB -0.644 30.988 31.823 -0.319 0.000 0.908 133 V HN 0.022 nan 8.190 nan 0.000 0.495 134 F N 1.269 121.264 119.950 0.075 0.000 2.051 134 F HA -0.076 4.458 4.527 0.013 0.000 0.296 134 F C 2.614 178.433 175.800 0.033 0.000 1.122 134 F CA 1.870 59.901 58.000 0.051 0.000 1.201 134 F CB -1.033 37.990 39.000 0.038 0.000 0.978 134 F HN -0.002 nan 8.300 nan 0.000 0.472 135 R N 0.404 121.044 120.500 0.233 0.000 2.091 135 R HA -0.135 4.213 4.340 0.013 0.000 0.238 135 R C -0.669 175.658 176.300 0.045 0.000 1.136 135 R CA 1.614 57.800 56.100 0.143 0.000 0.959 135 R CB -1.414 29.000 30.300 0.190 0.000 0.856 135 R HN 0.160 nan 8.270 nan 0.000 0.437 136 P HA -0.151 nan 4.420 nan 0.000 0.216 136 P C 1.052 178.245 177.300 -0.178 0.000 1.150 136 P CA 1.192 64.280 63.100 -0.019 0.000 0.837 136 P CB 0.005 31.740 31.700 0.057 0.000 0.786 137 L N -1.380 119.748 121.223 -0.158 0.000 1.994 137 L HA -0.180 4.168 4.340 0.013 0.000 0.208 137 L C 2.430 179.239 176.870 -0.102 0.000 1.071 137 L CA 1.496 56.228 54.840 -0.178 0.000 0.745 137 L CB -1.007 41.048 42.059 -0.007 0.000 0.892 137 L HN -0.035 nan 8.230 nan 0.000 0.431 138 L N -0.569 120.630 121.223 -0.041 0.000 2.127 138 L HA -0.248 4.100 4.340 0.013 0.000 0.211 138 L C 2.299 179.091 176.870 -0.130 0.000 1.089 138 L CA 1.151 55.946 54.840 -0.075 0.000 0.757 138 L CB -0.316 41.695 42.059 -0.081 0.000 0.899 138 L HN 0.329 nan 8.230 nan 0.000 0.434 139 L N -0.723 120.410 121.223 -0.150 0.000 2.558 139 L HA 0.108 4.456 4.340 0.013 0.000 0.225 139 L C 1.356 178.175 176.870 -0.085 0.000 1.128 139 L CA 0.537 55.260 54.840 -0.194 0.000 0.868 139 L CB -0.267 41.504 42.059 -0.480 0.000 1.006 139 L HN 0.499 nan 8.230 nan 0.000 0.454 140 G N 0.293 109.032 108.800 -0.102 0.000 2.137 140 G HA2 -0.258 3.710 3.960 0.013 0.000 0.237 140 G HA3 -0.258 3.710 3.960 0.013 0.000 0.237 140 G C 0.140 174.957 174.900 -0.139 0.000 1.002 140 G CA 0.362 45.393 45.100 -0.116 0.000 0.702 140 G HN 0.367 nan 8.290 nan 0.000 0.515 141 S N -2.098 113.507 115.700 -0.159 0.000 2.570 141 S HA 0.416 4.894 4.470 0.013 0.000 0.286 141 S C 0.477 174.936 174.600 -0.235 0.000 1.143 141 S CA 0.186 58.258 58.200 -0.214 0.000 0.921 141 S CB 0.258 63.383 63.200 -0.126 0.000 1.108 141 S HN 0.465 nan 8.310 nan 0.000 0.456 142 W N 2.930 124.188 121.300 -0.070 0.000 2.525 142 W HA 0.115 4.783 4.660 0.013 0.000 0.259 142 W C 2.272 178.544 176.519 -0.410 0.000 1.253 142 W CA 0.398 57.631 57.345 -0.187 0.000 1.262 142 W CB -0.190 29.176 29.460 -0.157 0.000 1.122 142 W HN 0.912 nan 8.180 nan 0.000 0.607 143 G N -0.344 108.341 108.800 -0.192 0.000 2.501 143 G HA2 -0.244 3.724 3.960 0.013 0.000 0.220 143 G HA3 -0.244 3.724 3.960 0.013 0.000 0.220 143 G C 1.135 175.820 174.900 -0.358 0.000 1.114 143 G CA 0.827 45.724 45.100 -0.338 0.000 0.757 143 G HN 0.374 nan 8.290 nan 0.000 0.559 144 H N 0.267 119.267 119.070 -0.117 0.000 2.548 144 H HA 0.356 4.920 4.556 0.013 0.000 0.268 144 H C 1.933 177.294 175.328 0.055 0.000 0.975 144 H CA 0.356 56.383 56.048 -0.033 0.000 1.195 144 H CB 0.005 29.731 29.762 -0.060 0.000 1.397 144 H HN 0.405 nan 8.280 nan 0.000 0.572 145 A N 1.411 124.178 122.820 -0.087 0.000 2.325 145 A HA 0.327 4.655 4.320 0.013 0.000 0.260 145 A C 0.041 177.229 177.584 -0.660 0.000 1.133 145 A CA -0.376 51.506 52.037 -0.258 0.000 0.801 145 A CB -0.253 18.548 19.000 -0.333 0.000 1.092 145 A HN 0.245 nan 8.150 nan 0.000 0.504 146 F N -0.889 118.405 119.950 -1.094 0.000 2.425 146 F HA 0.721 5.255 4.527 0.013 0.000 0.331 146 F C -2.537 172.841 175.800 -0.703 0.000 1.085 146 F CA -3.434 53.619 58.000 -1.578 0.000 1.028 146 F CB 0.756 38.531 39.000 -2.042 0.000 1.177 146 F HN 0.287 nan 8.300 nan 0.000 0.487 147 P HA 0.072 nan 4.420 nan 0.000 0.278 147 P C -1.538 175.787 177.300 0.041 0.000 1.238 147 P CA -0.049 62.955 63.100 -0.160 0.000 0.794 147 P CB 0.624 32.312 31.700 -0.020 0.000 0.955 148 Y N 1.215 121.644 120.300 0.214 0.000 2.600 148 Y HA 0.548 5.106 4.550 0.014 0.000 0.351 148 Y C 1.332 177.285 175.900 0.089 0.000 1.042 148 Y CA 0.038 58.217 58.100 0.131 0.000 1.333 148 Y CB 0.082 38.551 38.460 0.015 0.000 1.172 148 Y HN 0.502 nan 8.280 nan 0.000 0.517 149 G N 2.247 111.189 108.800 0.237 0.000 2.761 149 G HA2 0.315 4.283 3.960 0.013 0.000 0.296 149 G HA3 0.315 4.283 3.960 0.013 0.000 0.296 149 G C 0.303 175.331 174.900 0.214 0.000 1.416 149 G CA -0.755 44.453 45.100 0.180 0.000 1.105 149 G HN 0.531 nan 8.290 nan 0.000 0.565 150 I N 0.778 121.459 120.570 0.186 0.000 2.185 150 I HA -0.237 3.941 4.170 0.013 0.000 0.246 150 I C 2.050 178.420 176.117 0.421 0.000 1.088 150 I CA 1.529 62.991 61.300 0.270 0.000 1.347 150 I CB -0.026 38.129 38.000 0.259 0.000 1.041 150 I HN 0.401 nan 8.210 nan 0.000 0.415 151 L N -1.635 119.792 121.223 0.340 0.000 2.537 151 L HA 0.047 4.395 4.340 0.013 0.000 0.224 151 L C 2.506 179.523 176.870 0.245 0.000 1.065 151 L CA 0.131 55.128 54.840 0.261 0.000 0.860 151 L CB -0.136 42.037 42.059 0.191 0.000 1.086 151 L HN 0.065 nan 8.230 nan 0.000 0.482 152 S N 0.199 116.056 115.700 0.261 0.000 2.369 152 S HA -0.263 4.214 4.470 0.013 0.000 0.225 152 S C 2.139 176.922 174.600 0.306 0.000 1.043 152 S CA 2.195 60.536 58.200 0.235 0.000 1.074 152 S CB -0.339 62.985 63.200 0.208 0.000 0.962 152 S HN 0.630 nan 8.310 nan 0.000 0.433 153 H N 1.186 120.376 119.070 0.199 0.000 2.456 153 H HA 0.027 4.591 4.556 0.013 0.000 0.296 153 H C 2.016 177.476 175.328 0.220 0.000 1.079 153 H CA 1.383 57.559 56.048 0.214 0.000 1.322 153 H CB -0.830 29.016 29.762 0.140 0.000 1.388 153 H HN 0.427 nan 8.280 nan 0.000 0.538 154 L N 0.479 121.618 121.223 -0.140 0.000 2.093 154 L HA -0.125 4.223 4.340 0.013 0.000 0.208 154 L C 2.196 179.080 176.870 0.024 0.000 1.085 154 L CA 1.294 56.033 54.840 -0.168 0.000 0.755 154 L CB -0.360 41.638 42.059 -0.103 0.000 0.904 154 L HN 0.157 nan 8.230 nan 0.000 0.435 155 D N -0.525 119.941 120.400 0.109 0.000 2.117 155 D HA -0.223 4.425 4.640 0.013 0.000 0.197 155 D C 1.751 178.153 176.300 0.170 0.000 0.987 155 D CA 1.101 55.174 54.000 0.122 0.000 0.829 155 D CB -0.184 40.692 40.800 0.126 0.000 0.961 155 D HN 0.420 nan 8.370 nan 0.000 0.460 156 W N 1.596 122.925 121.300 0.049 0.000 2.355 156 W HA -0.214 4.454 4.660 0.013 0.000 0.309 156 W C 2.059 178.623 176.519 0.075 0.000 1.206 156 W CA 1.228 58.617 57.345 0.073 0.000 1.284 156 W CB -0.429 29.109 29.460 0.129 0.000 1.145 156 W HN -0.248 nan 8.180 nan 0.000 0.502 157 V N 1.656 121.690 119.914 0.200 0.000 2.255 157 V HA -0.405 3.722 4.120 0.013 0.000 0.247 157 V C 2.340 178.263 176.094 -0.286 0.000 1.051 157 V CA 2.455 64.652 62.300 -0.170 0.000 1.018 157 V CB -1.434 30.350 31.823 -0.065 0.000 0.641 157 V HN 0.371 nan 8.190 nan 0.000 0.445 158 N N 0.898 119.534 118.700 -0.106 0.000 2.036 158 N HA -0.209 4.539 4.740 0.013 0.000 0.195 158 N C 1.618 177.167 175.510 0.065 0.000 1.037 158 N CA 2.154 55.196 53.050 -0.015 0.000 0.855 158 N CB -0.438 38.087 38.487 0.064 0.000 1.033 158 N HN 0.450 nan 8.380 nan 0.000 0.423 159 N N -0.420 118.292 118.700 0.020 0.000 2.188 159 N HA -0.136 4.612 4.740 0.013 0.000 0.184 159 N C 1.519 177.040 175.510 0.019 0.000 1.018 159 N CA 0.480 53.556 53.050 0.044 0.000 0.858 159 N CB -0.558 37.926 38.487 -0.006 0.000 0.989 159 N HN 0.254 nan 8.380 nan 0.000 0.426 160 F N 2.107 121.804 119.950 -0.422 0.000 2.046 160 F HA -0.092 4.443 4.527 0.013 0.000 0.297 160 F C 2.336 177.920 175.800 -0.360 0.000 1.123 160 F CA 1.552 59.233 58.000 -0.532 0.000 1.199 160 F CB -1.130 37.200 39.000 -1.117 0.000 0.972 160 F HN -0.003 nan 8.300 nan 0.000 0.474 161 G N -1.130 107.347 108.800 -0.538 0.000 2.491 161 G HA2 -0.342 3.626 3.960 0.013 0.000 0.218 161 G HA3 -0.342 3.626 3.960 0.013 0.000 0.218 161 G C 1.532 176.426 174.900 -0.010 0.000 1.180 161 G CA 1.026 45.776 45.100 -0.584 0.000 0.774 161 G HN 0.458 nan 8.290 nan 0.000 0.562 162 Y N 1.081 121.398 120.300 0.028 0.000 2.639 162 Y HA -0.011 4.547 4.550 0.013 0.000 0.297 162 Y C 2.988 178.919 175.900 0.052 0.000 1.151 162 Y CA 0.961 59.098 58.100 0.063 0.000 1.335 162 Y CB -0.015 38.444 38.460 -0.001 0.000 0.994 162 Y HN 0.307 nan 8.280 nan 0.000 0.548 163 Q N -1.391 118.513 119.800 0.172 0.000 2.436 163 Q HA -0.123 4.225 4.340 0.013 0.000 0.209 163 Q C -0.133 175.568 176.000 -0.499 0.000 0.965 163 Q CA 0.856 56.564 55.803 -0.158 0.000 0.910 163 Q CB 0.045 28.644 28.738 -0.232 0.000 0.980 163 Q HN 0.592 nan 8.270 nan 0.000 0.491 164 Y N -0.424 120.024 120.300 0.246 0.000 2.669 164 Y HA 0.223 4.781 4.550 0.013 0.000 0.302 164 Y C 0.860 176.883 175.900 0.204 0.000 1.000 164 Y CA -0.404 57.831 58.100 0.224 0.000 1.222 164 Y CB -0.047 38.643 38.460 0.382 0.000 1.209 164 Y HN -0.020 nan 8.280 nan 0.000 0.571 165 L N -1.338 120.007 121.223 0.203 0.000 5.009 165 L HA -0.468 3.880 4.340 0.013 0.000 0.408 165 L C 0.427 177.392 176.870 0.158 0.000 1.957 165 L CA 1.927 56.874 54.840 0.178 0.000 1.825 165 L CB -0.794 41.331 42.059 0.109 0.000 1.695 165 L HN 0.508 nan 8.230 nan 0.000 0.623 166 N N -1.331 117.470 118.700 0.170 0.000 2.827 166 N HA 0.051 4.799 4.740 0.013 0.000 0.240 166 N C -0.030 175.642 175.510 0.271 0.000 1.352 166 N CA -0.380 52.738 53.050 0.113 0.000 0.760 166 N CB 0.372 38.876 38.487 0.029 0.000 1.426 166 N HN 0.400 nan 8.380 nan 0.000 0.561 167 W N 2.707 123.957 121.300 -0.085 0.000 2.424 167 W HA -0.138 4.530 4.660 0.013 0.000 0.264 167 W C 0.611 176.967 176.519 -0.272 0.000 1.229 167 W CA 1.264 58.499 57.345 -0.182 0.000 1.208 167 W CB 0.120 29.287 29.460 -0.488 0.000 1.127 167 W HN 0.732 nan 8.180 nan 0.000 0.588 168 H N -1.693 117.436 119.070 0.098 0.000 2.456 168 H HA -0.206 4.358 4.556 0.013 0.000 0.296 168 H C 1.464 176.835 175.328 0.071 0.000 1.079 168 H CA 1.883 57.983 56.048 0.087 0.000 1.322 168 H CB -0.254 29.605 29.762 0.163 0.000 1.388 168 H HN 0.047 nan 8.280 nan 0.000 0.538 169 Y N 0.384 120.739 120.300 0.092 0.000 2.583 169 Y HA -0.061 4.497 4.550 0.013 0.000 0.293 169 Y C 1.157 177.111 175.900 0.090 0.000 1.157 169 Y CA -0.114 58.077 58.100 0.153 0.000 1.315 169 Y CB -0.323 38.331 38.460 0.322 0.000 1.021 169 Y HN 0.178 nan 8.280 nan 0.000 0.536 170 N N 2.811 121.285 118.700 -0.377 0.000 2.440 170 N HA -0.041 4.707 4.740 0.013 0.000 0.265 170 N C -1.688 173.368 175.510 -0.757 0.000 1.239 170 N CA -1.189 51.057 53.050 -1.341 0.000 0.909 170 N CB 1.149 38.220 38.487 -2.360 0.000 1.066 170 N HN 0.057 nan 8.380 nan 0.000 0.474 171 P HA -0.084 nan 4.420 nan 0.000 0.217 171 P C 1.135 178.220 177.300 -0.358 0.000 1.150 171 P CA 1.186 64.056 63.100 -0.383 0.000 0.832 171 P CB 0.050 31.361 31.700 -0.647 0.000 0.787 172 G N -0.818 107.658 108.800 -0.541 0.000 2.408 172 G HA2 -0.245 3.723 3.960 0.013 0.000 0.217 172 G HA3 -0.245 3.723 3.960 0.013 0.000 0.217 172 G C 1.768 176.540 174.900 -0.214 0.000 1.150 172 G CA 0.479 45.406 45.100 -0.288 0.000 0.776 172 G HN 0.328 nan 8.290 nan 0.000 0.542 173 H N 0.455 119.251 119.070 -0.456 0.000 2.299 173 H HA 0.020 4.584 4.556 0.013 0.000 0.302 173 H C 2.658 177.876 175.328 -0.183 0.000 1.078 173 H CA 1.515 57.385 56.048 -0.297 0.000 1.323 173 H CB -0.059 29.413 29.762 -0.485 0.000 1.381 173 H HN 0.284 nan 8.280 nan 0.000 0.498 174 M N -0.112 119.401 119.600 -0.146 0.000 2.082 174 M HA -0.220 4.268 4.480 0.013 0.000 0.258 174 M C 2.815 179.014 176.300 -0.169 0.000 1.069 174 M CA 1.930 57.145 55.300 -0.142 0.000 1.102 174 M CB -0.354 32.197 32.600 -0.082 0.000 1.336 174 M HN 0.167 nan 8.290 nan 0.000 0.404 175 S N -0.280 115.360 115.700 -0.100 0.000 2.351 175 S HA -0.211 4.267 4.470 0.013 0.000 0.220 175 S C 2.094 176.722 174.600 0.047 0.000 1.035 175 S CA 2.149 60.343 58.200 -0.010 0.000 1.031 175 S CB -0.482 62.778 63.200 0.100 0.000 0.928 175 S HN 0.506 nan 8.310 nan 0.000 0.433 176 S N 0.000 115.709 115.700 0.014 0.000 2.359 176 S HA -0.110 4.368 4.470 0.013 0.000 0.223 176 S C 1.904 176.417 174.600 -0.144 0.000 1.039 176 S CA 1.768 59.978 58.200 0.017 0.000 1.042 176 S CB -0.844 62.325 63.200 -0.052 0.000 0.915 176 S HN 0.431 nan 8.310 nan 0.000 0.439 177 V N 1.495 121.173 119.914 -0.393 0.000 2.324 177 V HA -0.177 3.951 4.120 0.013 0.000 0.250 177 V C 2.668 178.347 176.094 -0.691 0.000 1.060 177 V CA 2.278 64.210 62.300 -0.614 0.000 1.042 177 V CB -1.116 30.304 31.823 -0.672 0.000 0.650 177 V HN 0.514 nan 8.190 nan 0.000 0.450 178 S N -0.319 115.102 115.700 -0.465 0.000 2.359 178 S HA -0.196 4.282 4.470 0.013 0.000 0.224 178 S C 1.744 176.148 174.600 -0.326 0.000 1.035 178 S CA 1.876 59.837 58.200 -0.398 0.000 1.018 178 S CB -0.477 62.478 63.200 -0.409 0.000 0.876 178 S HN 0.537 nan 8.310 nan 0.000 0.448 179 F N 1.066 120.919 119.950 -0.162 0.000 2.234 179 F HA 0.016 4.551 4.527 0.014 0.000 0.299 179 F C 2.033 177.780 175.800 -0.088 0.000 1.087 179 F CA 0.358 58.290 58.000 -0.113 0.000 1.340 179 F CB -0.618 38.295 39.000 -0.145 0.000 1.031 179 F HN 0.139 nan 8.300 nan 0.000 0.500 180 L N -0.863 120.377 121.223 0.029 0.000 2.017 180 L HA -0.222 4.126 4.340 0.013 0.000 0.208 180 L C 2.230 179.221 176.870 0.201 0.000 1.073 180 L CA 1.805 56.675 54.840 0.051 0.000 0.745 180 L CB -0.781 41.261 42.059 -0.028 0.000 0.894 180 L HN -0.060 nan 8.230 nan 0.000 0.432 181 F N -0.637 119.316 119.950 0.006 0.000 2.075 181 F HA -0.145 4.389 4.527 0.013 0.000 0.297 181 F C 2.536 178.334 175.800 -0.003 0.000 1.113 181 F CA 1.386 59.383 58.000 -0.005 0.000 1.218 181 F CB -1.587 37.395 39.000 -0.030 0.000 0.984 181 F HN -0.067 nan 8.300 nan 0.000 0.472 182 V N 0.644 120.664 119.914 0.177 0.000 2.287 182 V HA -0.320 3.808 4.120 0.013 0.000 0.248 182 V C 2.428 178.587 176.094 0.108 0.000 1.053 182 V CA 2.069 64.428 62.300 0.099 0.000 1.027 182 V CB -0.903 30.938 31.823 0.030 0.000 0.646 182 V HN 0.434 nan 8.190 nan 0.000 0.447 183 N N 0.882 119.657 118.700 0.125 0.000 2.069 183 N HA -0.214 4.534 4.740 0.013 0.000 0.191 183 N C 1.907 177.471 175.510 0.089 0.000 1.031 183 N CA 1.941 55.052 53.050 0.101 0.000 0.852 183 N CB -0.101 38.436 38.487 0.083 0.000 1.018 183 N HN 0.451 nan 8.380 nan 0.000 0.423 184 A N 1.947 124.833 122.820 0.109 0.000 1.917 184 A HA -0.184 4.143 4.320 0.013 0.000 0.219 184 A C 2.375 180.003 177.584 0.073 0.000 1.182 184 A CA 1.739 53.832 52.037 0.093 0.000 0.633 184 A CB -0.771 18.298 19.000 0.114 0.000 0.819 184 A HN 0.550 nan 8.150 nan 0.000 0.448 185 M N -0.443 119.202 119.600 0.075 0.000 2.132 185 M HA -0.103 4.385 4.480 0.013 0.000 0.263 185 M C 2.296 178.637 176.300 0.069 0.000 1.065 185 M CA 1.798 57.136 55.300 0.063 0.000 1.122 185 M CB -0.408 32.228 32.600 0.059 0.000 1.365 185 M HN 0.410 nan 8.290 nan 0.000 0.411 186 A N 0.845 123.703 122.820 0.064 0.000 1.883 186 A HA -0.215 4.112 4.320 0.013 0.000 0.217 186 A C 2.015 179.642 177.584 0.072 0.000 1.186 186 A CA 1.753 53.819 52.037 0.048 0.000 0.624 186 A CB -1.157 17.862 19.000 0.032 0.000 0.822 186 A HN 0.593 nan 8.150 nan 0.000 0.444 187 L N 0.163 121.430 121.223 0.073 0.000 2.079 187 L HA -0.048 4.299 4.340 0.013 0.000 0.210 187 L C 2.320 179.235 176.870 0.075 0.000 1.081 187 L CA 2.250 57.141 54.840 0.085 0.000 0.752 187 L CB -1.094 41.006 42.059 0.067 0.000 0.896 187 L HN 0.309 nan 8.230 nan 0.000 0.433 188 G N -0.675 108.166 108.800 0.068 0.000 2.404 188 G HA2 -0.195 3.773 3.960 0.013 0.000 0.215 188 G HA3 -0.195 3.773 3.960 0.013 0.000 0.215 188 G C 1.592 176.542 174.900 0.082 0.000 1.174 188 G CA 0.891 46.026 45.100 0.059 0.000 0.780 188 G HN 0.421 nan 8.290 nan 0.000 0.537 189 L N -0.310 120.986 121.223 0.122 0.000 2.046 189 L HA -0.085 4.263 4.340 0.013 0.000 0.208 189 L C 2.671 179.675 176.870 0.223 0.000 1.077 189 L CA 1.441 56.404 54.840 0.206 0.000 0.747 189 L CB -0.491 41.699 42.059 0.218 0.000 0.896 189 L HN 0.284 nan 8.230 nan 0.000 0.432 190 H N 0.174 119.267 119.070 0.039 0.000 2.276 190 H HA -0.096 4.468 4.556 0.013 0.000 0.301 190 H C 2.079 177.424 175.328 0.029 0.000 1.073 190 H CA 1.676 57.727 56.048 0.005 0.000 1.311 190 H CB -0.587 29.121 29.762 -0.091 0.000 1.379 190 H HN 0.165 nan 8.280 nan 0.000 0.494 191 G N -0.551 108.137 108.800 -0.186 0.000 2.440 191 G HA2 -0.255 3.713 3.960 0.013 0.000 0.218 191 G HA3 -0.255 3.713 3.960 0.013 0.000 0.218 191 G C 1.994 176.819 174.900 -0.125 0.000 1.154 191 G CA 0.853 45.817 45.100 -0.226 0.000 0.767 191 G HN 0.631 nan 8.290 nan 0.000 0.552 192 G N 0.838 109.613 108.800 -0.041 0.000 2.446 192 G HA2 -0.184 3.783 3.960 0.013 0.000 0.217 192 G HA3 -0.184 3.783 3.960 0.013 0.000 0.217 192 G C 1.761 176.626 174.900 -0.058 0.000 1.168 192 G CA 1.092 46.173 45.100 -0.032 0.000 0.771 192 G HN 0.423 nan 8.290 nan 0.000 0.551 193 L N 0.655 121.880 121.223 0.003 0.000 1.989 193 L HA -0.075 4.273 4.340 0.013 0.000 0.211 193 L C 2.684 179.533 176.870 -0.035 0.000 1.071 193 L CA 1.462 56.302 54.840 0.000 0.000 0.749 193 L CB -0.346 41.869 42.059 0.260 0.000 0.890 193 L HN 0.112 nan 8.230 nan 0.000 0.431 194 I N -0.393 120.147 120.570 -0.050 0.000 2.118 194 I HA -0.341 3.837 4.170 0.013 0.000 0.241 194 I C 2.583 178.662 176.117 -0.065 0.000 1.070 194 I CA 1.741 63.007 61.300 -0.057 0.000 1.327 194 I CB -1.285 36.636 38.000 -0.132 0.000 1.034 194 I HN 0.343 nan 8.210 nan 0.000 0.405 195 L N 0.642 121.816 121.223 -0.081 0.000 2.083 195 L HA -0.210 4.138 4.340 0.013 0.000 0.209 195 L C 2.747 179.570 176.870 -0.078 0.000 1.083 195 L CA 1.691 56.489 54.840 -0.070 0.000 0.752 195 L CB -0.730 41.290 42.059 -0.065 0.000 0.899 195 L HN 0.353 nan 8.230 nan 0.000 0.433 196 S N -0.978 114.661 115.700 -0.102 0.000 2.419 196 S HA -0.119 4.359 4.470 0.013 0.000 0.233 196 S C 1.845 176.372 174.600 -0.121 0.000 1.016 196 S CA 1.082 59.203 58.200 -0.133 0.000 0.974 196 S CB -0.564 62.503 63.200 -0.222 0.000 0.786 196 S HN 0.184 nan 8.310 nan 0.000 0.492 197 V N 1.775 121.631 119.914 -0.098 0.000 2.379 197 V HA 0.150 4.278 4.120 0.013 0.000 0.243 197 V C 2.964 179.011 176.094 -0.078 0.000 1.035 197 V CA 1.468 63.717 62.300 -0.085 0.000 1.035 197 V CB -1.006 30.794 31.823 -0.039 0.000 0.673 197 V HN 0.638 nan 8.190 nan 0.000 0.457 198 A N -0.459 122.326 122.820 -0.058 0.000 2.123 198 A HA 0.039 4.367 4.320 0.013 0.000 0.214 198 A C 1.033 178.587 177.584 -0.051 0.000 1.152 198 A CA 0.685 52.692 52.037 -0.049 0.000 0.728 198 A CB -0.181 18.798 19.000 -0.036 0.000 0.814 198 A HN 0.570 nan 8.150 nan 0.000 0.464 199 N N 0.222 118.888 118.700 -0.057 0.000 2.791 199 N HA 0.169 4.917 4.740 0.013 0.000 0.265 199 N C -2.347 173.128 175.510 -0.059 0.000 1.580 199 N CA -0.776 52.243 53.050 -0.051 0.000 0.809 199 N CB 1.215 39.676 38.487 -0.044 0.000 1.178 199 N HN 0.257 nan 8.380 nan 0.000 0.499 200 P HA 0.029 nan 4.420 nan 0.000 0.226 200 P C 0.717 177.987 177.300 -0.050 0.000 1.153 200 P CA 0.883 63.943 63.100 -0.068 0.000 0.777 200 P CB 0.641 32.293 31.700 -0.080 0.000 0.794 201 G N 0.173 108.948 108.800 -0.042 0.000 2.699 201 G HA2 -0.071 3.897 3.960 0.013 0.000 0.686 201 G HA3 -0.071 3.897 3.960 0.013 0.000 0.686 201 G C -0.852 174.032 174.900 -0.027 0.000 1.301 201 G CA -0.360 44.721 45.100 -0.031 0.000 0.816 201 G HN 0.261 nan 8.290 nan 0.000 0.595 202 D N -1.593 118.795 120.400 -0.021 0.000 3.229 202 D HA -0.159 4.489 4.640 0.013 0.000 0.214 202 D C 1.769 178.058 176.300 -0.018 0.000 1.556 202 D CA 2.897 56.887 54.000 -0.017 0.000 1.086 202 D CB -1.145 39.645 40.800 -0.016 0.000 0.676 202 D HN 1.769 nan 8.370 nan 0.000 0.791 203 G N -0.314 108.476 108.800 -0.016 0.000 3.141 203 G HA2 0.173 4.140 3.960 0.013 0.000 0.218 203 G HA3 0.173 4.140 3.960 0.013 0.000 0.218 203 G C -0.129 174.758 174.900 -0.021 0.000 1.170 203 G CA 0.194 45.284 45.100 -0.017 0.000 0.769 203 G HN 0.334 nan 8.290 nan 0.000 0.546 204 D N 1.035 121.419 120.400 -0.026 0.000 2.478 204 D HA 0.123 4.771 4.640 0.013 0.000 0.234 204 D C 0.682 176.956 176.300 -0.043 0.000 1.154 204 D CA 0.722 54.701 54.000 -0.035 0.000 0.874 204 D CB 0.804 41.579 40.800 -0.043 0.000 1.198 204 D HN 0.120 nan 8.370 nan 0.000 0.455 205 K N 0.685 121.056 120.400 -0.049 0.000 2.295 205 K HA 0.209 4.536 4.320 0.013 0.000 0.270 205 K C -0.459 176.093 176.600 -0.081 0.000 1.011 205 K CA -0.702 55.553 56.287 -0.054 0.000 0.953 205 K CB 0.855 33.327 32.500 -0.047 0.000 0.956 205 K HN 0.159 nan 8.250 nan 0.000 0.477 206 V N 4.498 124.371 119.914 -0.068 0.000 2.599 206 V HA -0.069 4.059 4.120 0.013 0.000 0.300 206 V C 0.828 176.853 176.094 -0.115 0.000 1.034 206 V CA 0.354 62.607 62.300 -0.078 0.000 1.115 206 V CB 0.356 32.150 31.823 -0.049 0.000 0.934 206 V HN 0.641 nan 8.190 nan 0.000 0.485 207 K N 2.870 123.169 120.400 -0.168 0.000 2.731 207 K HA 0.515 4.843 4.320 0.013 0.000 0.284 207 K C 0.392 176.936 176.600 -0.093 0.000 1.027 207 K CA -0.145 55.973 56.287 -0.281 0.000 1.040 207 K CB 0.500 32.698 32.500 -0.504 0.000 1.334 207 K HN 0.901 nan 8.250 nan 0.000 0.498 208 T N -4.445 110.129 114.554 0.033 0.000 2.864 208 T HA 0.575 4.933 4.350 0.013 0.000 0.289 208 T C 1.031 175.834 174.700 0.171 0.000 1.082 208 T CA -0.301 61.891 62.100 0.152 0.000 1.009 208 T CB 1.507 70.512 68.868 0.229 0.000 1.234 208 T HN 0.307 nan 8.240 nan 0.000 0.526 209 A N 0.346 123.236 122.820 0.116 0.000 1.940 209 A HA -0.052 4.276 4.320 0.013 0.000 0.219 209 A C 2.053 179.698 177.584 0.102 0.000 1.176 209 A CA 2.008 54.104 52.037 0.099 0.000 0.631 209 A CB -1.222 17.818 19.000 0.066 0.000 0.814 209 A HN 0.914 nan 8.150 nan 0.000 0.446 210 E N -0.406 119.845 120.200 0.086 0.000 2.058 210 E HA -0.202 4.156 4.350 0.013 0.000 0.194 210 E C 1.791 178.393 176.600 0.003 0.000 0.997 210 E CA 1.861 58.271 56.400 0.017 0.000 0.801 210 E CB -0.494 29.179 29.700 -0.045 0.000 0.746 210 E HN 0.823 nan 8.360 nan 0.000 0.450 211 H N 0.195 119.290 119.070 0.043 0.000 2.387 211 H HA -0.030 4.534 4.556 0.013 0.000 0.299 211 H C 1.876 177.252 175.328 0.080 0.000 1.090 211 H CA 1.447 57.525 56.048 0.050 0.000 1.332 211 H CB 0.059 29.837 29.762 0.028 0.000 1.386 211 H HN 0.229 nan 8.280 nan 0.000 0.516 212 E N 0.417 120.742 120.200 0.208 0.000 2.005 212 E HA -0.194 4.164 4.350 0.013 0.000 0.198 212 E C 1.975 178.720 176.600 0.242 0.000 1.010 212 E CA 1.078 57.603 56.400 0.209 0.000 0.825 212 E CB -0.056 29.757 29.700 0.188 0.000 0.769 212 E HN 0.485 nan 8.360 nan 0.000 0.456 213 N N 0.757 119.557 118.700 0.166 0.000 2.094 213 N HA -0.221 4.527 4.740 0.013 0.000 0.191 213 N C 1.939 177.513 175.510 0.107 0.000 1.023 213 N CA 1.205 54.330 53.050 0.126 0.000 0.857 213 N CB -0.346 38.173 38.487 0.054 0.000 1.013 213 N HN 0.113 nan 8.380 nan 0.000 0.426 214 Q N 0.325 120.166 119.800 0.069 0.000 2.135 214 Q HA -0.157 4.191 4.340 0.013 0.000 0.204 214 Q C 1.857 177.871 176.000 0.023 0.000 0.981 214 Q CA 1.258 57.075 55.803 0.024 0.000 0.856 214 Q CB -0.569 28.153 28.738 -0.027 0.000 0.902 214 Q HN 0.482 nan 8.270 nan 0.000 0.425 215 Y N -0.547 119.720 120.300 -0.055 0.000 2.097 215 Y HA -0.244 4.314 4.550 0.013 0.000 0.282 215 Y C 1.542 177.287 175.900 -0.258 0.000 1.152 215 Y CA 2.046 60.034 58.100 -0.188 0.000 1.136 215 Y CB -0.498 37.773 38.460 -0.313 0.000 0.975 215 Y HN 0.184 nan 8.280 nan 0.000 0.498 216 F N -0.041 119.887 119.950 -0.037 0.000 2.259 216 F HA -0.043 4.492 4.527 0.013 0.000 0.298 216 F C 2.434 178.163 175.800 -0.119 0.000 1.088 216 F CA 1.299 59.231 58.000 -0.113 0.000 1.358 216 F CB -0.474 38.526 39.000 -0.000 0.000 1.040 216 F HN -0.075 nan 8.300 nan 0.000 0.505 217 R N 0.163 120.700 120.500 0.061 0.000 2.066 217 R HA -0.152 4.196 4.340 0.013 0.000 0.232 217 R C 1.724 178.010 176.300 -0.024 0.000 1.131 217 R CA 1.805 57.928 56.100 0.039 0.000 0.955 217 R CB -0.574 29.744 30.300 0.030 0.000 0.851 217 R HN 0.174 nan 8.270 nan 0.000 0.432 218 D N -0.292 120.048 120.400 -0.100 0.000 2.123 218 D HA -0.135 4.513 4.640 0.013 0.000 0.196 218 D C 1.794 177.991 176.300 -0.171 0.000 0.992 218 D CA 1.119 55.037 54.000 -0.137 0.000 0.833 218 D CB 0.110 40.803 40.800 -0.179 0.000 0.954 218 D HN -0.017 nan 8.370 nan 0.000 0.455 219 V N -0.157 119.589 119.914 -0.280 0.000 2.273 219 V HA -0.095 4.033 4.120 0.013 0.000 0.242 219 V C 1.959 178.014 176.094 -0.065 0.000 1.035 219 V CA 1.513 63.670 62.300 -0.238 0.000 1.013 219 V CB -0.175 31.387 31.823 -0.436 0.000 0.652 219 V HN 0.239 nan 8.190 nan 0.000 0.452 220 V N -2.249 117.678 119.914 0.021 0.000 3.276 220 V HA 0.672 4.800 4.120 0.013 0.000 0.319 220 V C 1.211 177.368 176.094 0.104 0.000 1.427 220 V CA 0.287 62.636 62.300 0.082 0.000 1.102 220 V CB -0.391 31.519 31.823 0.145 0.000 1.020 220 V HN 0.728 nan 8.190 nan 0.000 0.456 221 G N 0.042 108.891 108.800 0.081 0.000 2.225 221 G HA2 -0.318 3.650 3.960 0.013 0.000 0.267 221 G HA3 -0.318 3.650 3.960 0.013 0.000 0.267 221 G C -0.353 174.671 174.900 0.207 0.000 1.024 221 G CA 1.026 46.187 45.100 0.102 0.000 0.784 221 G HN 1.487 nan 8.290 nan 0.000 0.507 222 Y N -0.984 119.349 120.300 0.054 0.000 2.620 222 Y HA 0.574 5.132 4.550 0.013 0.000 0.331 222 Y C -1.114 174.837 175.900 0.086 0.000 1.173 222 Y CA -0.926 57.204 58.100 0.050 0.000 1.076 222 Y CB 1.236 39.710 38.460 0.024 0.000 1.336 222 Y HN 0.694 nan 8.280 nan 0.000 0.459 223 S N 5.951 121.080 115.700 -0.952 0.000 2.737 223 S HA 0.336 4.813 4.470 0.013 0.000 0.269 223 S C 0.282 174.318 174.600 -0.939 0.000 1.150 223 S CA -0.524 57.274 58.200 -0.670 0.000 1.077 223 S CB 0.543 63.644 63.200 -0.165 0.000 1.075 223 S HN 0.856 nan 8.310 nan 0.000 0.476 224 I N 4.366 124.443 120.570 -0.823 0.000 2.567 224 I HA 0.148 4.326 4.170 0.013 0.000 0.257 224 I C 0.984 176.988 176.117 -0.188 0.000 1.184 224 I CA 1.766 62.829 61.300 -0.394 0.000 1.451 224 I CB -0.357 37.551 38.000 -0.154 0.000 1.089 224 I HN 1.011 nan 8.210 nan 0.000 0.441 225 G N -1.159 107.538 108.800 -0.172 0.000 2.690 225 G HA2 -0.106 3.862 3.960 0.013 0.000 0.686 225 G HA3 -0.106 3.862 3.960 0.013 0.000 0.686 225 G C 0.375 175.263 174.900 -0.020 0.000 1.277 225 G CA -0.364 44.698 45.100 -0.063 0.000 0.799 225 G HN 0.503 nan 8.290 nan 0.000 0.613 226 A N 0.512 123.351 122.820 0.031 0.000 1.849 226 A HA 0.018 4.346 4.320 0.013 0.000 0.216 226 A C 2.689 180.345 177.584 0.119 0.000 1.225 226 A CA 3.302 55.390 52.037 0.085 0.000 0.653 226 A CB -0.795 18.244 19.000 0.065 0.000 0.844 226 A HN 2.092 nan 8.150 nan 0.000 0.453 227 L N -0.110 121.138 121.223 0.043 0.000 2.081 227 L HA -0.166 4.182 4.340 0.013 0.000 0.212 227 L C 2.571 179.479 176.870 0.062 0.000 1.080 227 L CA 2.668 57.523 54.840 0.024 0.000 0.754 227 L CB -0.485 41.563 42.059 -0.018 0.000 0.893 227 L HN 0.370 nan 8.230 nan 0.000 0.433 228 S N -0.603 115.112 115.700 0.025 0.000 2.368 228 S HA -0.164 4.314 4.470 0.013 0.000 0.225 228 S C 1.878 176.461 174.600 -0.029 0.000 1.030 228 S CA 1.439 59.639 58.200 0.000 0.000 0.999 228 S CB -0.493 62.699 63.200 -0.012 0.000 0.844 228 S HN 0.502 nan 8.310 nan 0.000 0.459 229 I N 1.611 122.130 120.570 -0.086 0.000 2.335 229 I HA -0.187 3.991 4.170 0.013 0.000 0.251 229 I C 1.721 177.651 176.117 -0.311 0.000 1.129 229 I CA 1.608 62.765 61.300 -0.238 0.000 1.402 229 I CB -0.355 37.392 38.000 -0.422 0.000 1.069 229 I HN 0.248 nan 8.210 nan 0.000 0.424 230 H N -0.391 118.565 119.070 -0.190 0.000 2.395 230 H HA -0.019 4.545 4.556 0.013 0.000 0.299 230 H C 2.341 177.647 175.328 -0.037 0.000 1.070 230 H CA 1.697 57.671 56.048 -0.123 0.000 1.356 230 H CB -0.236 29.471 29.762 -0.091 0.000 1.401 230 H HN 0.249 nan 8.280 nan 0.000 0.524 231 R N 0.370 120.917 120.500 0.077 0.000 2.075 231 R HA -0.105 4.243 4.340 0.013 0.000 0.232 231 R C 1.934 178.288 176.300 0.090 0.000 1.126 231 R CA 0.972 57.119 56.100 0.078 0.000 0.963 231 R CB -0.299 30.027 30.300 0.044 0.000 0.858 231 R HN 0.260 nan 8.270 nan 0.000 0.435 232 L N 0.708 121.957 121.223 0.044 0.000 2.046 232 L HA -0.015 4.332 4.340 0.013 0.000 0.208 232 L C 2.149 179.107 176.870 0.146 0.000 1.077 232 L CA 2.285 57.184 54.840 0.098 0.000 0.747 232 L CB -1.012 41.063 42.059 0.028 0.000 0.896 232 L HN 0.297 nan 8.230 nan 0.000 0.432 233 G N -0.347 108.472 108.800 0.031 0.000 2.480 233 G HA2 -0.323 3.645 3.960 0.013 0.000 0.216 233 G HA3 -0.323 3.645 3.960 0.013 0.000 0.216 233 G C 1.560 176.498 174.900 0.064 0.000 1.200 233 G CA 0.997 46.109 45.100 0.020 0.000 0.782 233 G HN 0.409 nan 8.290 nan 0.000 0.554 234 L N -0.079 121.194 121.223 0.084 0.000 2.081 234 L HA 0.005 4.353 4.340 0.013 0.000 0.212 234 L C 2.427 179.351 176.870 0.090 0.000 1.080 234 L CA 1.786 56.680 54.840 0.091 0.000 0.754 234 L CB -0.796 41.340 42.059 0.128 0.000 0.893 234 L HN 0.286 nan 8.230 nan 0.000 0.433 235 F N -0.686 119.258 119.950 -0.010 0.000 2.060 235 F HA -0.196 4.339 4.527 0.013 0.000 0.295 235 F C 2.163 177.921 175.800 -0.070 0.000 1.120 235 F CA 1.769 59.749 58.000 -0.033 0.000 1.205 235 F CB -0.217 38.782 39.000 -0.001 0.000 0.986 235 F HN 0.020 nan 8.300 nan 0.000 0.470 236 L N 0.318 121.559 121.223 0.031 0.000 1.990 236 L HA -0.291 4.057 4.340 0.013 0.000 0.213 236 L C 2.850 179.633 176.870 -0.145 0.000 1.072 236 L CA 1.372 56.218 54.840 0.010 0.000 0.755 236 L CB -1.396 40.777 42.059 0.190 0.000 0.889 236 L HN 0.332 nan 8.230 nan 0.000 0.432 237 A N -0.254 122.505 122.820 -0.102 0.000 1.851 237 A HA -0.248 4.080 4.320 0.013 0.000 0.216 237 A C 2.469 179.876 177.584 -0.295 0.000 1.195 237 A CA 2.392 54.337 52.037 -0.154 0.000 0.622 237 A CB -0.948 17.998 19.000 -0.089 0.000 0.831 237 A HN 0.418 nan 8.150 nan 0.000 0.444 238 S N 0.212 115.748 115.700 -0.273 0.000 2.402 238 S HA -0.195 4.283 4.470 0.013 0.000 0.233 238 S C 1.524 175.879 174.600 -0.409 0.000 1.030 238 S CA 1.607 59.633 58.200 -0.291 0.000 1.003 238 S CB -0.672 62.412 63.200 -0.192 0.000 0.813 238 S HN 0.731 nan 8.310 nan 0.000 0.477 239 N N 0.568 118.869 118.700 -0.665 0.000 2.521 239 N HA 0.174 4.922 4.740 0.013 0.000 0.188 239 N C 1.283 176.392 175.510 -0.668 0.000 1.146 239 N CA 0.169 52.663 53.050 -0.926 0.000 0.893 239 N CB -0.135 37.206 38.487 -1.911 0.000 0.975 239 N HN 0.386 nan 8.380 nan 0.000 0.451 240 I N -0.086 120.243 120.570 -0.403 0.000 2.202 240 I HA -0.226 3.952 4.170 0.013 0.000 0.242 240 I C 1.172 177.357 176.117 0.112 0.000 1.091 240 I CA 1.091 62.309 61.300 -0.137 0.000 1.368 240 I CB -0.092 37.762 38.000 -0.244 0.000 1.058 240 I HN 0.118 nan 8.210 nan 0.000 0.410 241 F N 0.375 120.283 119.950 -0.070 0.000 2.317 241 F HA 0.083 4.618 4.527 0.013 0.000 0.293 241 F C 2.270 178.060 175.800 -0.017 0.000 1.085 241 F CA 0.469 58.465 58.000 -0.007 0.000 1.390 241 F CB -1.239 37.794 39.000 0.055 0.000 1.077 241 F HN -0.078 nan 8.300 nan 0.000 0.517 242 L N 0.086 121.361 121.223 0.088 0.000 2.013 242 L HA -0.263 4.085 4.340 0.013 0.000 0.212 242 L C 2.612 179.437 176.870 -0.075 0.000 1.073 242 L CA 2.246 57.066 54.840 -0.034 0.000 0.753 242 L CB -1.178 40.792 42.059 -0.149 0.000 0.890 242 L HN 0.294 nan 8.230 nan 0.000 0.432 243 T N -3.751 110.786 114.554 -0.029 0.000 2.937 243 T HA -0.019 4.339 4.350 0.013 0.000 0.260 243 T C 1.926 176.704 174.700 0.130 0.000 1.051 243 T CA 0.747 62.932 62.100 0.143 0.000 1.141 243 T CB -0.606 68.336 68.868 0.123 0.000 0.879 243 T HN 0.346 nan 8.240 nan 0.000 0.459 244 G N 1.268 110.117 108.800 0.081 0.000 2.432 244 G HA2 0.051 4.018 3.960 0.013 0.000 0.219 244 G HA3 0.051 4.018 3.960 0.013 0.000 0.219 244 G C 1.908 176.842 174.900 0.055 0.000 1.135 244 G CA 0.765 45.912 45.100 0.079 0.000 0.767 244 G HN 0.749 nan 8.290 nan 0.000 0.550 245 A N 0.358 123.177 122.820 -0.002 0.000 1.978 245 A HA 0.056 4.383 4.320 0.013 0.000 0.220 245 A C 2.074 179.619 177.584 -0.065 0.000 1.170 245 A CA 1.384 53.382 52.037 -0.066 0.000 0.636 245 A CB -0.487 18.473 19.000 -0.067 0.000 0.810 245 A HN 0.297 nan 8.150 nan 0.000 0.448 246 F N -0.014 119.992 119.950 0.095 0.000 2.206 246 F HA 0.072 4.607 4.527 0.013 0.000 0.298 246 F C 2.591 178.375 175.800 -0.027 0.000 1.090 246 F CA 0.671 58.697 58.000 0.043 0.000 1.323 246 F CB -1.026 37.965 39.000 -0.015 0.000 1.028 246 F HN 0.259 nan 8.300 nan 0.000 0.492 247 G N -1.050 107.775 108.800 0.041 0.000 2.408 247 G HA2 -0.161 3.807 3.960 0.013 0.000 0.217 247 G HA3 -0.161 3.807 3.960 0.013 0.000 0.217 247 G C 1.718 176.564 174.900 -0.091 0.000 1.150 247 G CA 1.364 46.310 45.100 -0.256 0.000 0.776 247 G HN 0.292 nan 8.290 nan 0.000 0.542 248 T N 1.627 116.267 114.554 0.144 0.000 2.668 248 T HA -0.030 4.327 4.350 0.013 0.000 0.262 248 T C 2.340 177.272 174.700 0.387 0.000 1.045 248 T CA 0.677 62.985 62.100 0.346 0.000 1.152 248 T CB -0.090 68.954 68.868 0.294 0.000 0.864 248 T HN 0.034 nan 8.240 nan 0.000 0.419 249 I N 1.788 122.547 120.570 0.315 0.000 2.286 249 I HA -0.121 4.057 4.170 0.013 0.000 0.248 249 I C 2.865 179.248 176.117 0.444 0.000 1.115 249 I CA 0.975 62.489 61.300 0.356 0.000 1.392 249 I CB -1.516 36.707 38.000 0.371 0.000 1.065 249 I HN 0.183 nan 8.210 nan 0.000 0.418 250 A N -0.015 123.083 122.820 0.464 0.000 1.933 250 A HA -0.116 4.212 4.320 0.013 0.000 0.218 250 A C 1.630 179.521 177.584 0.511 0.000 1.175 250 A CA 0.866 53.247 52.037 0.573 0.000 0.628 250 A CB -0.719 18.529 19.000 0.414 0.000 0.814 250 A HN 0.400 nan 8.150 nan 0.000 0.444 251 S N -0.256 115.724 115.700 0.466 0.000 2.457 251 S HA 0.427 4.905 4.470 0.013 0.000 0.294 251 S C 1.189 175.977 174.600 0.313 0.000 1.201 251 S CA 0.491 58.877 58.200 0.311 0.000 1.112 251 S CB 0.079 63.453 63.200 0.290 0.000 1.018 251 S HN 1.382 nan 8.310 nan 0.000 0.511 252 G N 6.032 115.014 108.800 0.304 0.000 4.024 252 G HA2 -0.190 3.778 3.960 0.013 0.000 0.206 252 G HA3 -0.190 3.778 3.960 0.013 0.000 0.206 252 G C -1.807 173.093 174.900 0.001 0.000 1.608 252 G CA -0.132 45.088 45.100 0.199 0.000 1.221 252 G HN 0.590 nan 8.290 nan 0.000 0.623 253 P HA 0.195 nan 4.420 nan 0.000 0.218 253 P C 0.989 177.926 177.300 -0.604 0.000 1.149 253 P CA 1.273 64.086 63.100 -0.479 0.000 0.817 253 P CB -0.176 31.080 31.700 -0.740 0.000 0.785 254 F N -4.088 115.977 119.950 0.191 0.000 2.724 254 F HA 0.353 4.887 4.527 0.013 0.000 0.310 254 F C 0.277 176.295 175.800 0.363 0.000 1.107 254 F CA -0.624 57.512 58.000 0.228 0.000 1.218 254 F CB 0.248 39.377 39.000 0.214 0.000 1.042 254 F HN -0.045 nan 8.300 nan 0.000 0.540 255 W N 1.154 122.516 121.300 0.103 0.000 4.199 255 W HA 0.214 4.882 4.660 0.013 0.000 0.288 255 W C -0.509 176.005 176.519 -0.007 0.000 1.244 255 W CA -0.403 56.924 57.345 -0.030 0.000 1.309 255 W CB 1.611 30.884 29.460 -0.312 0.000 1.199 255 W HN -0.105 nan 8.180 nan 0.000 0.485 256 T N 0.800 115.046 114.554 -0.514 0.000 3.043 256 T HA 0.370 4.728 4.350 0.013 0.000 0.272 256 T C 0.486 174.868 174.700 -0.530 0.000 0.990 256 T CA -0.157 61.742 62.100 -0.335 0.000 0.897 256 T CB 0.530 69.255 68.868 -0.238 0.000 1.111 256 T HN 0.336 nan 8.240 nan 0.000 0.529 257 R N 0.504 120.372 120.500 -1.054 0.000 2.602 257 R HA 0.679 5.027 4.340 0.013 0.000 0.237 257 R C 0.825 176.949 176.300 -0.293 0.000 1.219 257 R CA -0.681 55.020 56.100 -0.665 0.000 1.121 257 R CB 0.191 30.047 30.300 -0.741 0.000 1.408 257 R HN 0.291 nan 8.270 nan 0.000 0.559 258 G N -0.593 108.206 108.800 -0.001 0.000 2.539 258 G HA2 0.003 3.971 3.960 0.013 0.000 0.258 258 G HA3 0.003 3.971 3.960 0.013 0.000 0.258 258 G C -0.225 174.941 174.900 0.443 0.000 1.202 258 G CA -0.551 44.668 45.100 0.198 0.000 0.851 258 G HN 0.706 nan 8.290 nan 0.000 0.556 259 W N 0.475 122.083 121.300 0.513 0.000 2.467 259 W HA 0.109 4.777 4.660 0.013 0.000 0.275 259 W C -0.490 176.343 176.519 0.524 0.000 1.239 259 W CA 0.511 58.116 57.345 0.434 0.000 1.266 259 W CB -0.250 29.290 29.460 0.134 0.000 1.112 259 W HN 0.475 nan 8.180 nan 0.000 0.576 260 P HA -0.217 nan 4.420 nan 0.000 0.218 260 P C 1.150 178.800 177.300 0.583 0.000 1.149 260 P CA 1.674 65.026 63.100 0.420 0.000 0.817 260 P CB -0.064 31.447 31.700 -0.314 0.000 0.785 261 E N -1.709 118.790 120.200 0.497 0.000 2.338 261 E HA -0.191 4.167 4.350 0.013 0.000 0.197 261 E C 1.606 178.588 176.600 0.637 0.000 1.007 261 E CA 0.435 57.125 56.400 0.484 0.000 0.849 261 E CB -0.403 29.530 29.700 0.389 0.000 0.774 261 E HN 0.240 nan 8.360 nan 0.000 0.506 262 W N -0.093 121.507 121.300 0.500 0.000 2.363 262 W HA -0.168 4.500 4.660 0.013 0.000 0.296 262 W C 0.809 177.425 176.519 0.161 0.000 1.212 262 W CA 1.113 58.519 57.345 0.103 0.000 1.260 262 W CB -0.454 28.813 29.460 -0.321 0.000 1.131 262 W HN 0.105 nan 8.180 nan 0.000 0.530 263 W N 0.719 122.300 121.300 0.469 0.000 2.982 263 W HA 0.125 4.793 4.660 0.013 0.000 0.239 263 W C 2.297 178.746 176.519 -0.116 0.000 1.303 263 W CA 0.862 58.246 57.345 0.065 0.000 1.448 263 W CB -0.885 28.672 29.460 0.162 0.000 1.133 263 W HN 0.011 nan 8.180 nan 0.000 0.698 264 G N 1.280 110.196 108.800 0.194 0.000 2.422 264 G HA2 -0.273 3.694 3.960 0.013 0.000 0.218 264 G HA3 -0.273 3.694 3.960 0.013 0.000 0.218 264 G C 1.307 176.261 174.900 0.090 0.000 1.140 264 G CA 0.859 46.054 45.100 0.158 0.000 0.775 264 G HN 0.557 nan 8.290 nan 0.000 0.545 265 W N -0.080 121.190 121.300 -0.049 0.000 2.325 265 W HA -0.138 4.529 4.660 0.013 0.000 0.299 265 W C 1.953 178.526 176.519 0.089 0.000 1.215 265 W CA 0.816 58.102 57.345 -0.098 0.000 1.244 265 W CB -0.868 28.363 29.460 -0.382 0.000 1.140 265 W HN 0.318 nan 8.180 nan 0.000 0.523 266 W N 1.871 122.627 121.300 -0.907 0.000 2.560 266 W HA -0.085 4.583 4.660 0.013 0.000 0.303 266 W C 2.188 178.659 176.519 -0.080 0.000 1.151 266 W CA 0.730 57.623 57.345 -0.752 0.000 1.426 266 W CB -1.018 27.749 29.460 -1.154 0.000 1.135 266 W HN -0.150 nan 8.180 nan 0.000 0.522 267 L N 1.969 123.302 121.223 0.183 0.000 2.189 267 L HA -0.197 4.151 4.340 0.013 0.000 0.214 267 L C 1.192 178.084 176.870 0.038 0.000 1.097 267 L CA 2.092 56.973 54.840 0.068 0.000 0.764 267 L CB -0.854 41.272 42.059 0.111 0.000 0.900 267 L HN -0.106 nan 8.230 nan 0.000 0.436 268 D N -0.865 119.588 120.400 0.090 0.000 2.388 268 D HA 0.190 4.838 4.640 0.013 0.000 0.221 268 D C 0.591 176.932 176.300 0.069 0.000 1.133 268 D CA -0.031 54.020 54.000 0.085 0.000 0.831 268 D CB 0.112 40.961 40.800 0.082 0.000 0.962 268 D HN 0.275 nan 8.370 nan 0.000 0.502 269 I N 2.065 122.669 120.570 0.056 0.000 2.662 269 I HA -0.056 4.122 4.170 0.013 0.000 0.285 269 I C -1.088 174.891 176.117 -0.229 0.000 1.161 269 I CA -1.180 60.018 61.300 -0.170 0.000 1.415 269 I CB 0.860 38.516 38.000 -0.574 0.000 1.385 269 I HN -0.264 nan 8.210 nan 0.000 0.552 270 P HA -0.274 nan 4.420 nan 0.000 0.217 270 P C 1.577 178.842 177.300 -0.057 0.000 1.158 270 P CA 1.740 64.813 63.100 -0.045 0.000 0.887 270 P CB -0.029 31.674 31.700 0.005 0.000 0.792 271 F N -0.683 119.161 119.950 -0.178 0.000 2.154 271 F HA -0.158 4.377 4.527 0.013 0.000 0.301 271 F C 1.435 177.219 175.800 -0.027 0.000 1.087 271 F CA 0.734 58.642 58.000 -0.152 0.000 1.274 271 F CB -1.665 37.190 39.000 -0.242 0.000 1.009 271 F HN 0.039 nan 8.300 nan 0.000 0.485 272 W N 1.188 121.986 121.300 -0.837 0.000 3.132 272 W HA 0.565 5.233 4.660 0.013 0.000 0.364 272 W C 0.243 176.562 176.519 -0.332 0.000 1.129 272 W CA -1.646 55.372 57.345 -0.544 0.000 1.815 272 W CB -1.720 27.294 29.460 -0.743 0.000 1.099 272 W HN -0.167 nan 8.180 nan 0.000 0.605 273 S N 0.000 115.774 115.700 0.123 0.000 2.498 273 S HA 0.000 4.478 4.470 0.013 0.000 0.327 273 S CA 0.000 58.236 58.200 0.060 0.000 1.107 273 S CB 0.000 63.227 63.200 0.044 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517