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 1vrn_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 0.000 177.521 177.584 -0.106 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 L N 1.412 122.559 121.223 -0.126 0.000 2.346 2 L HA 0.634 4.986 4.340 0.021 0.000 0.274 2 L C -0.078 176.663 176.870 -0.216 0.000 1.007 2 L CA -0.396 54.337 54.840 -0.179 0.000 0.818 2 L CB 1.510 43.462 42.059 -0.177 0.000 1.284 2 L HN 0.491 nan 8.230 nan 0.000 0.424 3 L N 1.140 122.170 121.223 -0.321 0.000 2.482 3 L HA 0.060 4.413 4.340 0.021 0.000 0.273 3 L C 1.567 178.178 176.870 -0.431 0.000 1.228 3 L CA 0.185 54.742 54.840 -0.472 0.000 0.827 3 L CB 0.643 42.162 42.059 -0.899 0.000 1.099 3 L HN 0.942 nan 8.230 nan 0.000 0.494 4 S N 0.995 116.499 115.700 -0.327 0.000 2.440 4 S HA -0.200 4.283 4.470 0.021 0.000 0.238 4 S C 1.077 175.652 174.600 -0.041 0.000 1.010 4 S CA 1.174 59.297 58.200 -0.129 0.000 0.972 4 S CB -0.442 62.751 63.200 -0.011 0.000 0.774 4 S HN 0.670 nan 8.310 nan 0.000 0.501 5 F N 0.387 120.356 119.950 0.032 0.000 2.682 5 F HA 0.569 5.107 4.527 0.019 0.000 0.308 5 F C 1.629 177.516 175.800 0.145 0.000 1.093 5 F CA -0.766 57.278 58.000 0.073 0.000 1.244 5 F CB -0.302 38.764 39.000 0.111 0.000 1.052 5 F HN 0.226 nan 8.300 nan 0.000 0.573 6 E N 1.575 121.728 120.200 -0.079 0.000 2.112 6 E HA -0.166 4.197 4.350 0.021 0.000 0.190 6 E C 2.329 178.960 176.600 0.052 0.000 0.979 6 E CA 0.718 57.144 56.400 0.043 0.000 0.814 6 E CB -0.078 29.489 29.700 -0.221 0.000 0.762 6 E HN 0.458 nan 8.360 nan 0.000 0.460 7 R N 1.242 121.712 120.500 -0.051 0.000 2.113 7 R HA -0.226 4.127 4.340 0.021 0.000 0.244 7 R C 2.435 178.692 176.300 -0.072 0.000 1.142 7 R CA 2.578 58.628 56.100 -0.083 0.000 0.953 7 R CB -0.315 29.938 30.300 -0.078 0.000 0.860 7 R HN 0.160 nan 8.270 nan 0.000 0.438 8 K N -1.188 119.147 120.400 -0.108 0.000 2.281 8 K HA -0.190 4.142 4.320 0.021 0.000 0.203 8 K C 1.116 177.587 176.600 -0.214 0.000 1.046 8 K CA 1.642 57.809 56.287 -0.200 0.000 0.938 8 K CB -0.216 32.093 32.500 -0.319 0.000 0.737 8 K HN 0.342 nan 8.250 nan 0.000 0.458 9 Y N 1.171 121.478 120.300 0.012 0.000 2.500 9 Y HA 0.191 4.753 4.550 0.020 0.000 0.270 9 Y C 0.796 176.713 175.900 0.029 0.000 1.134 9 Y CA -0.201 57.919 58.100 0.034 0.000 1.293 9 Y CB 0.336 38.831 38.460 0.059 0.000 1.063 9 Y HN -0.136 nan 8.280 nan 0.000 0.534 10 R N 1.935 122.469 120.500 0.056 0.000 4.576 10 R HA 0.152 4.505 4.340 0.021 0.000 0.185 10 R C -0.316 176.079 176.300 0.159 0.000 1.837 10 R CA -0.126 55.925 56.100 -0.081 0.000 1.520 10 R CB -0.646 29.333 30.300 -0.535 0.000 1.403 10 R HN 0.078 nan 8.270 nan 0.000 0.831 11 V N -1.474 118.600 119.914 0.267 0.000 2.973 11 V HA 0.485 4.618 4.120 0.021 0.000 0.314 11 V C 0.512 176.786 176.094 0.300 0.000 1.066 11 V CA -1.336 61.104 62.300 0.233 0.000 1.021 11 V CB 1.496 33.408 31.823 0.149 0.000 1.076 11 V HN 0.478 nan 8.190 nan 0.000 0.462 12 R N 1.497 122.131 120.500 0.223 0.000 2.615 12 R HA 0.759 5.112 4.340 0.021 0.000 0.270 12 R C 0.324 176.703 176.300 0.133 0.000 1.081 12 R CA 0.299 56.516 56.100 0.194 0.000 1.154 12 R CB 0.422 30.816 30.300 0.156 0.000 1.063 12 R HN 2.155 nan 8.270 nan 0.000 0.519 13 G N -1.062 107.801 108.800 0.105 0.000 2.555 13 G HA2 0.317 4.290 3.960 0.021 0.000 0.686 13 G HA3 0.317 4.290 3.960 0.021 0.000 0.686 13 G C 0.381 175.303 174.900 0.036 0.000 1.275 13 G CA -0.205 44.939 45.100 0.073 0.000 0.871 13 G HN 1.542 nan 8.290 nan 0.000 0.603 14 G N -1.931 106.891 108.800 0.037 0.000 2.195 14 G HA2 0.192 4.165 3.960 0.021 0.000 0.224 14 G HA3 0.192 4.165 3.960 0.021 0.000 0.224 14 G C 1.246 176.148 174.900 0.003 0.000 0.990 14 G CA 1.338 46.444 45.100 0.009 0.000 0.639 14 G HN 2.829 nan 8.290 nan 0.000 0.514 15 T N -0.994 113.589 114.554 0.047 0.000 2.802 15 T HA 0.564 4.927 4.350 0.021 0.000 0.305 15 T C 1.361 176.111 174.700 0.082 0.000 1.053 15 T CA 0.463 62.618 62.100 0.091 0.000 1.058 15 T CB 1.419 70.358 68.868 0.119 0.000 0.988 15 T HN 0.255 nan 8.240 nan 0.000 0.539 16 L N 0.507 121.813 121.223 0.138 0.000 2.316 16 L HA 0.576 4.929 4.340 0.021 0.000 0.207 16 L C 0.438 177.372 176.870 0.108 0.000 1.070 16 L CA 0.759 55.686 54.840 0.144 0.000 0.820 16 L CB -0.264 41.939 42.059 0.240 0.000 0.992 16 L HN 0.839 nan 8.230 nan 0.000 0.466 17 I N -2.181 118.426 120.570 0.062 0.000 2.913 17 I HA 0.586 4.769 4.170 0.021 0.000 0.302 17 I C 0.619 176.641 176.117 -0.160 0.000 1.246 17 I CA 0.316 61.533 61.300 -0.139 0.000 1.010 17 I CB 1.896 39.665 38.000 -0.385 0.000 1.259 17 I HN 0.138 nan 8.210 nan 0.000 0.434 18 G N 3.607 112.297 108.800 -0.182 0.000 2.317 18 G HA2 0.059 4.032 3.960 0.021 0.000 0.227 18 G HA3 0.059 4.032 3.960 0.021 0.000 0.227 18 G C 1.502 176.367 174.900 -0.059 0.000 1.042 18 G CA 0.701 45.746 45.100 -0.091 0.000 0.623 18 G HN 2.289 nan 8.290 nan 0.000 0.509 19 G N 0.739 109.529 108.800 -0.017 0.000 2.583 19 G HA2 -0.303 3.670 3.960 0.021 0.000 0.292 19 G HA3 -0.303 3.670 3.960 0.021 0.000 0.292 19 G C 0.601 175.508 174.900 0.012 0.000 1.203 19 G CA 1.119 46.219 45.100 -0.000 0.000 0.987 19 G HN 0.968 nan 8.290 nan 0.000 0.554 20 D N 0.451 120.851 120.400 -0.001 0.000 2.348 20 D HA 0.058 4.711 4.640 0.021 0.000 0.216 20 D C 2.460 178.750 176.300 -0.016 0.000 0.970 20 D CA 0.838 54.852 54.000 0.022 0.000 0.889 20 D CB -0.089 40.726 40.800 0.024 0.000 0.912 20 D HN 0.305 nan 8.370 nan 0.000 0.524 21 L N -0.074 121.064 121.223 -0.142 0.000 1.997 21 L HA -0.209 4.144 4.340 0.021 0.000 0.216 21 L C 1.132 177.752 176.870 -0.418 0.000 1.074 21 L CA 1.861 56.471 54.840 -0.383 0.000 0.763 21 L CB -0.366 41.309 42.059 -0.640 0.000 0.890 21 L HN -0.080 nan 8.230 nan 0.000 0.434 22 F N -1.728 118.227 119.950 0.009 0.000 2.683 22 F HA 0.281 4.822 4.527 0.024 0.000 0.306 22 F C 0.539 175.986 175.800 -0.589 0.000 1.102 22 F CA -1.136 56.710 58.000 -0.257 0.000 1.244 22 F CB -0.354 38.431 39.000 -0.358 0.000 1.029 22 F HN -0.044 nan 8.300 nan 0.000 0.545 23 D N 2.450 122.829 120.400 -0.035 0.000 2.545 23 D HA 0.175 4.827 4.640 0.021 0.000 0.227 23 D C -0.455 175.898 176.300 0.089 0.000 1.150 23 D CA 0.435 54.431 54.000 -0.005 0.000 1.046 23 D CB -0.571 40.310 40.800 0.136 0.000 1.098 23 D HN 0.205 nan 8.370 nan 0.000 0.502 24 F N -0.630 119.179 119.950 -0.234 0.000 2.877 24 F HA 0.613 5.150 4.527 0.016 0.000 0.319 24 F C -1.385 174.277 175.800 -0.230 0.000 1.174 24 F CA -1.515 56.442 58.000 -0.071 0.000 0.903 24 F CB 0.995 40.044 39.000 0.082 0.000 1.357 24 F HN -0.140 nan 8.300 nan 0.000 0.472 25 W N 0.994 122.533 121.300 0.398 0.000 2.706 25 W HA 0.707 5.375 4.660 0.013 0.000 0.346 25 W C -1.456 175.253 176.519 0.316 0.000 1.071 25 W CA -1.194 56.312 57.345 0.270 0.000 1.206 25 W CB 2.236 31.835 29.460 0.233 0.000 1.413 25 W HN 0.325 nan 8.180 nan 0.000 0.542 26 V N 2.858 123.050 119.914 0.463 0.000 2.357 26 V HA 0.489 4.621 4.120 0.021 0.000 0.281 26 V C 0.704 177.009 176.094 0.353 0.000 1.015 26 V CA 0.413 62.929 62.300 0.361 0.000 0.827 26 V CB 0.552 32.547 31.823 0.287 0.000 1.018 26 V HN 0.967 nan 8.190 nan 0.000 0.432 27 G N 7.471 116.423 108.800 0.254 0.000 2.556 27 G HA2 -0.207 3.765 3.960 0.021 0.000 0.283 27 G HA3 -0.207 3.765 3.960 0.021 0.000 0.283 27 G C -0.918 174.056 174.900 0.123 0.000 1.177 27 G CA 0.400 45.594 45.100 0.156 0.000 0.978 27 G HN 0.563 nan 8.290 nan 0.000 0.554 28 P HA 0.155 nan 4.420 nan 0.000 0.235 28 P C 0.118 177.473 177.300 0.092 0.000 1.177 28 P CA 0.702 63.755 63.100 -0.077 0.000 0.785 28 P CB 0.108 31.645 31.700 -0.273 0.000 0.885 29 Y N 0.582 121.041 120.300 0.264 0.000 2.402 29 Y HA 0.238 4.800 4.550 0.020 0.000 0.333 29 Y C 0.981 177.019 175.900 0.230 0.000 1.076 29 Y CA -0.886 57.349 58.100 0.225 0.000 1.299 29 Y CB -0.310 38.218 38.460 0.115 0.000 1.197 29 Y HN -0.138 nan 8.280 nan 0.000 0.517 30 F N 3.481 123.483 119.950 0.088 0.000 2.399 30 F HA 0.385 4.922 4.527 0.017 0.000 0.342 30 F C 0.192 175.790 175.800 -0.337 0.000 1.106 30 F CA -0.546 57.185 58.000 -0.448 0.000 1.196 30 F CB 0.596 39.302 39.000 -0.491 0.000 1.163 30 F HN 0.341 nan 8.300 nan 0.000 0.547 31 V N 3.966 123.021 119.914 -1.431 0.000 2.597 31 V HA 0.496 4.629 4.120 0.021 0.000 0.220 31 V C 1.120 176.432 176.094 -1.304 0.000 1.134 31 V CA 0.561 62.175 62.300 -1.143 0.000 1.159 31 V CB -1.242 29.884 31.823 -1.162 0.000 0.788 31 V HN 1.302 nan 8.190 nan 0.000 0.502 32 G N -0.774 107.216 108.800 -1.350 0.000 2.787 32 G HA2 -0.263 3.710 3.960 0.021 0.000 0.685 32 G HA3 -0.263 3.710 3.960 0.021 0.000 0.685 32 G C -0.040 174.610 174.900 -0.417 0.000 1.437 32 G CA 0.213 44.909 45.100 -0.672 0.000 0.872 32 G HN 0.550 nan 8.290 nan 0.000 0.566 33 F N 0.621 120.374 119.950 -0.328 0.000 2.126 33 F HA 0.047 4.587 4.527 0.021 0.000 0.299 33 F C 2.334 177.766 175.800 -0.614 0.000 1.096 33 F CA 2.637 60.326 58.000 -0.518 0.000 1.255 33 F CB -0.241 38.441 39.000 -0.530 0.000 0.997 33 F HN 0.336 nan 8.300 nan 0.000 0.479 34 F N 0.271 120.112 119.950 -0.182 0.000 2.558 34 F HA 0.145 4.684 4.527 0.020 0.000 0.298 34 F C 2.525 178.173 175.800 -0.253 0.000 1.119 34 F CA 0.806 58.684 58.000 -0.204 0.000 1.451 34 F CB -1.301 37.704 39.000 0.007 0.000 1.091 34 F HN 0.042 nan 8.300 nan 0.000 0.563 35 G N -0.276 108.379 108.800 -0.241 0.000 2.408 35 G HA2 -0.105 3.868 3.960 0.021 0.000 0.215 35 G HA3 -0.105 3.868 3.960 0.021 0.000 0.215 35 G C 1.781 176.479 174.900 -0.337 0.000 1.156 35 G CA 0.850 45.785 45.100 -0.276 0.000 0.793 35 G HN 0.222 nan 8.290 nan 0.000 0.535 36 V N 1.979 121.544 119.914 -0.581 0.000 2.307 36 V HA -0.179 3.954 4.120 0.021 0.000 0.245 36 V C 3.267 179.071 176.094 -0.483 0.000 1.045 36 V CA 2.311 64.228 62.300 -0.638 0.000 1.024 36 V CB -0.401 30.771 31.823 -1.085 0.000 0.651 36 V HN 0.586 nan 8.190 nan 0.000 0.449 37 S N 1.091 116.449 115.700 -0.570 0.000 2.383 37 S HA -0.113 4.370 4.470 0.021 0.000 0.227 37 S C 2.102 176.729 174.600 0.045 0.000 1.026 37 S CA 1.247 59.240 58.200 -0.345 0.000 0.981 37 S CB -0.502 62.503 63.200 -0.325 0.000 0.818 37 S HN 0.547 nan 8.310 nan 0.000 0.472 38 A N 2.547 125.434 122.820 0.111 0.000 1.877 38 A HA 0.047 4.380 4.320 0.021 0.000 0.216 38 A C 2.240 179.917 177.584 0.154 0.000 1.186 38 A CA 1.545 53.734 52.037 0.254 0.000 0.620 38 A CB -0.765 18.429 19.000 0.323 0.000 0.822 38 A HN 0.504 nan 8.150 nan 0.000 0.443 39 I N -1.241 119.353 120.570 0.041 0.000 2.226 39 I HA -0.207 3.976 4.170 0.021 0.000 0.245 39 I C 2.333 178.462 176.117 0.021 0.000 1.100 39 I CA 1.293 62.596 61.300 0.006 0.000 1.374 39 I CB -1.531 36.425 38.000 -0.073 0.000 1.057 39 I HN 0.452 nan 8.210 nan 0.000 0.413 40 F N 1.781 121.614 119.950 -0.194 0.000 2.069 40 F HA -0.270 4.270 4.527 0.022 0.000 0.298 40 F C 2.353 178.039 175.800 -0.191 0.000 1.113 40 F CA 1.716 59.554 58.000 -0.270 0.000 1.214 40 F CB -0.652 38.041 39.000 -0.511 0.000 0.978 40 F HN -0.090 nan 8.300 nan 0.000 0.474 41 F N 0.417 120.308 119.950 -0.099 0.000 2.186 41 F HA -0.123 4.416 4.527 0.020 0.000 0.299 41 F C 2.327 177.981 175.800 -0.244 0.000 1.090 41 F CA 1.268 59.130 58.000 -0.229 0.000 1.307 41 F CB -0.944 37.990 39.000 -0.110 0.000 1.019 41 F HN -0.020 nan 8.300 nan 0.000 0.489 42 I N -1.295 119.291 120.570 0.026 0.000 2.163 42 I HA -0.323 3.860 4.170 0.021 0.000 0.240 42 I C 2.409 178.477 176.117 -0.081 0.000 1.081 42 I CA 1.362 62.632 61.300 -0.051 0.000 1.353 42 I CB -0.564 37.422 38.000 -0.023 0.000 1.054 42 I HN 0.042 nan 8.210 nan 0.000 0.407 43 F N 1.189 121.028 119.950 -0.185 0.000 2.095 43 F HA -0.277 4.263 4.527 0.022 0.000 0.298 43 F C 2.216 177.880 175.800 -0.227 0.000 1.104 43 F CA 1.621 59.507 58.000 -0.190 0.000 1.232 43 F CB -0.222 38.665 39.000 -0.189 0.000 0.987 43 F HN -0.076 nan 8.300 nan 0.000 0.475 44 L N 0.439 121.528 121.223 -0.224 0.000 2.027 44 L HA 0.019 4.372 4.340 0.021 0.000 0.206 44 L C 2.623 179.328 176.870 -0.275 0.000 1.074 44 L CA 2.169 56.824 54.840 -0.308 0.000 0.745 44 L CB -1.551 40.237 42.059 -0.452 0.000 0.898 44 L HN 0.228 nan 8.230 nan 0.000 0.433 45 G N -1.399 107.258 108.800 -0.239 0.000 2.421 45 G HA2 -0.207 3.766 3.960 0.021 0.000 0.216 45 G HA3 -0.207 3.766 3.960 0.021 0.000 0.216 45 G C 1.560 176.316 174.900 -0.241 0.000 1.171 45 G CA 1.070 46.028 45.100 -0.237 0.000 0.775 45 G HN 0.308 nan 8.290 nan 0.000 0.543 46 V N 1.015 120.774 119.914 -0.258 0.000 2.407 46 V HA -0.170 3.962 4.120 0.021 0.000 0.248 46 V C 3.116 179.052 176.094 -0.264 0.000 1.055 46 V CA 2.173 64.327 62.300 -0.243 0.000 1.049 46 V CB -0.425 31.254 31.823 -0.239 0.000 0.662 46 V HN 0.354 nan 8.190 nan 0.000 0.455 47 S N 0.017 115.492 115.700 -0.375 0.000 2.368 47 S HA -0.089 4.394 4.470 0.021 0.000 0.225 47 S C 1.905 176.392 174.600 -0.188 0.000 1.030 47 S CA 1.394 59.387 58.200 -0.345 0.000 0.999 47 S CB -0.321 62.576 63.200 -0.505 0.000 0.844 47 S HN 0.464 nan 8.310 nan 0.000 0.459 48 L N 0.923 122.040 121.223 -0.177 0.000 2.046 48 L HA -0.089 4.263 4.340 0.021 0.000 0.208 48 L C 2.195 178.959 176.870 -0.177 0.000 1.077 48 L CA 1.090 55.859 54.840 -0.120 0.000 0.747 48 L CB -0.552 41.481 42.059 -0.043 0.000 0.896 48 L HN 0.302 nan 8.230 nan 0.000 0.432 49 I N -0.303 120.179 120.570 -0.147 0.000 2.179 49 I HA -0.213 3.970 4.170 0.021 0.000 0.242 49 I C 2.642 178.700 176.117 -0.098 0.000 1.088 49 I CA 1.473 62.703 61.300 -0.116 0.000 1.357 49 I CB -0.869 37.071 38.000 -0.100 0.000 1.051 49 I HN 0.278 nan 8.210 nan 0.000 0.409 50 G N -0.094 108.665 108.800 -0.067 0.000 2.446 50 G HA2 -0.337 3.635 3.960 0.021 0.000 0.217 50 G HA3 -0.337 3.635 3.960 0.021 0.000 0.217 50 G C 1.655 176.572 174.900 0.028 0.000 1.168 50 G CA 0.805 45.921 45.100 0.026 0.000 0.771 50 G HN 0.360 nan 8.290 nan 0.000 0.551 51 Y N 1.922 122.114 120.300 -0.180 0.000 2.200 51 Y HA 0.111 4.674 4.550 0.021 0.000 0.290 51 Y C 2.913 178.550 175.900 -0.437 0.000 1.137 51 Y CA 1.185 59.145 58.100 -0.234 0.000 1.163 51 Y CB -0.310 38.007 38.460 -0.239 0.000 0.988 51 Y HN 0.249 nan 8.280 nan 0.000 0.518 52 A N 0.386 122.900 122.820 -0.509 0.000 1.902 52 A HA -0.122 4.211 4.320 0.021 0.000 0.217 52 A C 2.403 179.760 177.584 -0.379 0.000 1.181 52 A CA 1.856 53.482 52.037 -0.685 0.000 0.623 52 A CB -1.453 17.158 19.000 -0.649 0.000 0.818 52 A HN 0.570 nan 8.150 nan 0.000 0.443 53 A N 0.366 123.002 122.820 -0.307 0.000 1.933 53 A HA -0.078 4.255 4.320 0.021 0.000 0.218 53 A C 2.457 179.613 177.584 -0.714 0.000 1.175 53 A CA 2.191 53.999 52.037 -0.382 0.000 0.628 53 A CB -0.976 17.892 19.000 -0.220 0.000 0.814 53 A HN 1.052 nan 8.150 nan 0.000 0.444 54 S N -0.870 114.466 115.700 -0.607 0.000 2.442 54 S HA -0.153 4.330 4.470 0.021 0.000 0.236 54 S C 1.483 175.786 174.600 -0.495 0.000 1.007 54 S CA 1.283 59.128 58.200 -0.592 0.000 0.965 54 S CB -0.255 62.849 63.200 -0.160 0.000 0.773 54 S HN 0.554 nan 8.310 nan 0.000 0.504 55 Q N 1.072 120.609 119.800 -0.439 0.000 2.360 55 Q HA 0.363 4.716 4.340 0.021 0.000 0.202 55 Q C 1.062 176.923 176.000 -0.232 0.000 0.915 55 Q CA 0.471 56.106 55.803 -0.280 0.000 0.943 55 Q CB 0.054 28.690 28.738 -0.170 0.000 1.064 55 Q HN 0.649 nan 8.270 nan 0.000 0.511 56 G N 1.755 110.362 108.800 -0.323 0.000 2.525 56 G HA2 0.296 4.268 3.960 0.021 0.000 0.287 56 G HA3 0.296 4.268 3.960 0.021 0.000 0.287 56 G C -1.565 173.173 174.900 -0.270 0.000 1.350 56 G CA -0.715 44.231 45.100 -0.257 0.000 1.039 56 G HN 0.028 nan 8.290 nan 0.000 0.513 57 P HA 0.158 nan 4.420 nan 0.000 0.251 57 P C 0.254 177.446 177.300 -0.180 0.000 1.223 57 P CA 0.638 63.643 63.100 -0.159 0.000 0.796 57 P CB 0.774 32.421 31.700 -0.088 0.000 1.068 58 T N -2.052 112.345 114.554 -0.262 0.000 2.802 58 T HA 0.405 4.767 4.350 0.021 0.000 0.311 58 T C -1.491 173.039 174.700 -0.283 0.000 1.405 58 T CA -0.460 61.521 62.100 -0.198 0.000 1.016 58 T CB 0.476 69.314 68.868 -0.050 0.000 1.352 58 T HN -0.072 nan 8.240 nan 0.000 0.498 59 W N 0.855 122.148 121.300 -0.013 0.000 3.008 59 W HA 0.310 4.982 4.660 0.021 0.000 0.355 59 W C 0.806 177.317 176.519 -0.014 0.000 1.095 59 W CA -0.558 56.772 57.345 -0.025 0.000 1.738 59 W CB 0.669 30.111 29.460 -0.030 0.000 1.091 59 W HN 0.604 nan 8.180 nan 0.000 0.574 60 D N 1.686 122.213 120.400 0.211 0.000 2.450 60 D HA -0.036 4.616 4.640 0.021 0.000 0.247 60 D C -1.502 174.871 176.300 0.122 0.000 1.162 60 D CA -0.802 53.296 54.000 0.163 0.000 0.879 60 D CB 1.697 42.593 40.800 0.160 0.000 1.163 60 D HN -0.080 nan 8.370 nan 0.000 0.472 61 P HA -0.142 nan 4.420 nan 0.000 0.216 61 P C 1.000 178.202 177.300 -0.164 0.000 1.153 61 P CA 1.158 64.185 63.100 -0.123 0.000 0.858 61 P CB 0.029 31.542 31.700 -0.312 0.000 0.789 62 F N -0.904 119.094 119.950 0.080 0.000 2.367 62 F HA 0.080 4.620 4.527 0.021 0.000 0.298 62 F C 2.380 178.230 175.800 0.083 0.000 1.094 62 F CA 1.021 59.070 58.000 0.083 0.000 1.409 62 F CB -1.097 37.946 39.000 0.072 0.000 1.064 62 F HN -0.116 nan 8.300 nan 0.000 0.528 63 A N -0.133 122.828 122.820 0.235 0.000 2.095 63 A HA 0.184 4.516 4.320 0.021 0.000 0.212 63 A C 1.127 178.770 177.584 0.099 0.000 1.162 63 A CA -0.132 51.996 52.037 0.153 0.000 0.753 63 A CB -0.723 18.348 19.000 0.118 0.000 0.840 63 A HN 0.158 nan 8.150 nan 0.000 0.468 64 I N 0.811 121.428 120.570 0.079 0.000 2.880 64 I HA 0.055 4.237 4.170 0.021 0.000 0.296 64 I C 0.510 176.668 176.117 0.069 0.000 1.220 64 I CA 0.667 61.990 61.300 0.038 0.000 1.435 64 I CB 0.672 38.693 38.000 0.036 0.000 1.339 64 I HN 0.179 nan 8.210 nan 0.000 0.583 65 S N 6.861 122.591 115.700 0.049 0.000 2.652 65 S HA 0.466 4.949 4.470 0.021 0.000 0.273 65 S C -0.916 173.728 174.600 0.073 0.000 1.172 65 S CA -0.720 57.532 58.200 0.087 0.000 1.009 65 S CB 0.496 63.747 63.200 0.085 0.000 1.094 65 S HN 0.332 nan 8.310 nan 0.000 0.471 66 I N 4.787 125.434 120.570 0.130 0.000 2.328 66 I HA 0.439 4.622 4.170 0.021 0.000 0.287 66 I C -0.157 176.054 176.117 0.155 0.000 1.012 66 I CA -0.615 60.779 61.300 0.156 0.000 1.195 66 I CB 0.598 38.734 38.000 0.227 0.000 1.350 66 I HN 0.521 nan 8.210 nan 0.000 0.464 67 N N 8.244 126.974 118.700 0.051 0.000 2.466 67 N HA 0.565 5.318 4.740 0.021 0.000 0.294 67 N C -2.402 172.903 175.510 -0.341 0.000 1.129 67 N CA -1.276 51.683 53.050 -0.152 0.000 0.931 67 N CB 1.032 39.447 38.487 -0.121 0.000 1.193 67 N HN 0.334 nan 8.380 nan 0.000 0.500 68 P HA 0.299 nan 4.420 nan 0.000 0.277 68 P C -2.598 174.424 177.300 -0.463 0.000 1.276 68 P CA -0.894 61.526 63.100 -1.133 0.000 0.788 68 P CB -0.233 30.362 31.700 -1.840 0.000 1.114 69 P HA 0.180 nan 4.420 nan 0.000 0.276 69 P C -0.254 177.015 177.300 -0.052 0.000 1.261 69 P CA -0.091 62.933 63.100 -0.126 0.000 0.800 69 P CB 0.083 31.730 31.700 -0.088 0.000 1.066 70 D N 0.011 120.471 120.400 0.100 0.000 2.362 70 D HA 0.002 4.655 4.640 0.021 0.000 0.238 70 D C 1.633 177.934 176.300 0.001 0.000 1.212 70 D CA 0.080 54.102 54.000 0.036 0.000 0.902 70 D CB 0.452 41.289 40.800 0.061 0.000 1.180 70 D HN 0.274 nan 8.370 nan 0.000 0.445 71 L N 1.021 122.179 121.223 -0.107 0.000 2.191 71 L HA -0.206 4.147 4.340 0.021 0.000 0.212 71 L C 2.357 179.173 176.870 -0.090 0.000 1.103 71 L CA 1.124 55.867 54.840 -0.162 0.000 0.769 71 L CB -0.504 41.425 42.059 -0.218 0.000 0.908 71 L HN 0.477 nan 8.230 nan 0.000 0.438 72 K N -0.318 120.017 120.400 -0.108 0.000 2.211 72 K HA -0.225 4.108 4.320 0.021 0.000 0.204 72 K C 1.644 178.126 176.600 -0.196 0.000 1.047 72 K CA 1.630 57.813 56.287 -0.173 0.000 0.935 72 K CB -0.546 31.799 32.500 -0.258 0.000 0.728 72 K HN 0.198 nan 8.250 nan 0.000 0.452 73 Y N 1.870 122.150 120.300 -0.033 0.000 2.632 73 Y HA 0.045 4.608 4.550 0.021 0.000 0.301 73 Y C 1.858 177.767 175.900 0.015 0.000 1.172 73 Y CA 0.664 58.766 58.100 0.002 0.000 1.328 73 Y CB -0.452 38.022 38.460 0.022 0.000 1.016 73 Y HN 0.444 nan 8.280 nan 0.000 0.529 74 G N 0.697 109.543 108.800 0.076 0.000 2.634 74 G HA2 -0.360 3.613 3.960 0.021 0.000 0.309 74 G HA3 -0.360 3.613 3.960 0.021 0.000 0.309 74 G C 0.683 175.573 174.900 -0.017 0.000 1.265 74 G CA 0.682 45.784 45.100 0.003 0.000 0.998 74 G HN 0.297 nan 8.290 nan 0.000 0.551 75 L N 2.491 123.672 121.223 -0.070 0.000 2.653 75 L HA 0.433 4.785 4.340 0.021 0.000 0.231 75 L C 1.825 178.892 176.870 0.328 0.000 1.153 75 L CA 0.183 54.926 54.840 -0.162 0.000 0.933 75 L CB -0.415 41.475 42.059 -0.281 0.000 1.175 75 L HN 0.673 nan 8.230 nan 0.000 0.473 76 G N -0.081 108.889 108.800 0.282 0.000 2.557 76 G HA2 0.572 4.545 3.960 0.021 0.000 0.292 76 G HA3 0.572 4.545 3.960 0.021 0.000 0.292 76 G C -0.151 174.905 174.900 0.260 0.000 1.237 76 G CA -0.113 45.144 45.100 0.261 0.000 0.978 76 G HN 0.191 nan 8.290 nan 0.000 0.498 77 A N -1.005 121.898 122.820 0.138 0.000 2.332 77 A HA 0.717 5.050 4.320 0.021 0.000 0.258 77 A C 0.509 178.049 177.584 -0.072 0.000 1.087 77 A CA 0.470 52.521 52.037 0.023 0.000 0.802 77 A CB 0.498 19.491 19.000 -0.011 0.000 1.042 77 A HN 1.856 nan 8.150 nan 0.000 0.489 78 A N 1.678 124.358 122.820 -0.232 0.000 2.423 78 A HA 0.818 5.151 4.320 0.021 0.000 0.304 78 A C -2.888 174.468 177.584 -0.380 0.000 1.104 78 A CA -1.867 49.836 52.037 -0.556 0.000 0.757 78 A CB 0.635 19.155 19.000 -0.801 0.000 1.313 78 A HN 0.600 nan 8.150 nan 0.000 0.423 79 P HA 0.067 nan 4.420 nan 0.000 0.265 79 P C 0.923 178.068 177.300 -0.259 0.000 1.187 79 P CA -0.274 62.690 63.100 -0.228 0.000 0.766 79 P CB 0.393 32.009 31.700 -0.141 0.000 0.820 80 L N 3.623 124.652 121.223 -0.323 0.000 2.010 80 L HA -0.234 4.119 4.340 0.021 0.000 0.219 80 L C 1.990 178.634 176.870 -0.378 0.000 1.077 80 L CA 2.005 56.484 54.840 -0.601 0.000 0.773 80 L CB -1.258 40.292 42.059 -0.848 0.000 0.892 80 L HN 0.446 nan 8.230 nan 0.000 0.436 81 L N -0.964 120.201 121.223 -0.097 0.000 2.376 81 L HA -0.077 4.276 4.340 0.021 0.000 0.219 81 L C 1.058 177.968 176.870 0.066 0.000 1.133 81 L CA 0.405 55.327 54.840 0.136 0.000 0.816 81 L CB -0.330 41.806 42.059 0.128 0.000 0.933 81 L HN 0.247 nan 8.230 nan 0.000 0.449 82 E N 0.180 120.359 120.200 -0.035 0.000 2.499 82 E HA 0.260 4.623 4.350 0.021 0.000 0.207 82 E C 1.124 177.652 176.600 -0.120 0.000 1.034 82 E CA 0.509 56.873 56.400 -0.060 0.000 1.098 82 E CB 0.751 30.409 29.700 -0.071 0.000 1.148 82 E HN 0.366 nan 8.360 nan 0.000 0.447 83 G N 0.009 108.777 108.800 -0.054 0.000 2.336 83 G HA2 -0.234 3.739 3.960 0.021 0.000 0.194 83 G HA3 -0.234 3.739 3.960 0.021 0.000 0.194 83 G C 1.198 176.111 174.900 0.021 0.000 0.999 83 G CA -0.038 45.040 45.100 -0.037 0.000 0.669 83 G HN 0.435 nan 8.290 nan 0.000 0.482 84 G N 0.543 109.278 108.800 -0.109 0.000 2.418 84 G HA2 0.062 4.035 3.960 0.021 0.000 0.217 84 G HA3 0.062 4.035 3.960 0.021 0.000 0.217 84 G C 1.510 176.344 174.900 -0.110 0.000 1.158 84 G CA 1.633 46.628 45.100 -0.174 0.000 0.771 84 G HN 0.373 nan 8.290 nan 0.000 0.545 85 F N -0.535 119.425 119.950 0.016 0.000 2.102 85 F HA 0.039 4.578 4.527 0.021 0.000 0.298 85 F C 2.356 178.178 175.800 0.036 0.000 1.105 85 F CA 0.767 58.777 58.000 0.017 0.000 1.239 85 F CB -0.791 38.241 39.000 0.053 0.000 0.991 85 F HN 0.325 nan 8.300 nan 0.000 0.474 86 W N 1.376 122.749 121.300 0.121 0.000 2.318 86 W HA -0.261 4.412 4.660 0.022 0.000 0.313 86 W C 2.385 178.888 176.519 -0.027 0.000 1.221 86 W CA 2.190 59.562 57.345 0.045 0.000 1.266 86 W CB -0.543 28.855 29.460 -0.103 0.000 1.150 86 W HN 0.085 nan 8.180 nan 0.000 0.496 87 Q N -0.187 119.661 119.800 0.080 0.000 2.096 87 Q HA -0.205 4.148 4.340 0.021 0.000 0.204 87 Q C 2.458 178.244 176.000 -0.357 0.000 0.982 87 Q CA 1.901 57.553 55.803 -0.253 0.000 0.850 87 Q CB -0.743 27.907 28.738 -0.147 0.000 0.901 87 Q HN 0.413 nan 8.270 nan 0.000 0.422 88 A N 0.823 123.524 122.820 -0.197 0.000 1.898 88 A HA -0.145 4.187 4.320 0.021 0.000 0.216 88 A C 2.038 179.494 177.584 -0.213 0.000 1.181 88 A CA 1.023 52.960 52.037 -0.168 0.000 0.620 88 A CB -0.564 18.391 19.000 -0.075 0.000 0.819 88 A HN 0.295 nan 8.150 nan 0.000 0.442 89 I N -0.301 120.140 120.570 -0.216 0.000 2.286 89 I HA -0.222 3.960 4.170 0.021 0.000 0.248 89 I C 2.500 178.352 176.117 -0.442 0.000 1.115 89 I CA 1.681 62.809 61.300 -0.286 0.000 1.392 89 I CB -0.559 37.316 38.000 -0.209 0.000 1.065 89 I HN 0.247 nan 8.210 nan 0.000 0.418 90 T N 0.380 114.604 114.554 -0.549 0.000 2.746 90 T HA -0.125 4.238 4.350 0.021 0.000 0.267 90 T C 2.018 176.460 174.700 -0.429 0.000 1.039 90 T CA 1.231 62.997 62.100 -0.557 0.000 1.142 90 T CB -0.262 68.042 68.868 -0.941 0.000 0.866 90 T HN 0.112 nan 8.240 nan 0.000 0.444 91 V N 0.905 120.578 119.914 -0.400 0.000 2.295 91 V HA -0.199 3.934 4.120 0.021 0.000 0.246 91 V C 2.836 178.699 176.094 -0.385 0.000 1.049 91 V CA 1.378 63.484 62.300 -0.323 0.000 1.024 91 V CB -0.771 30.920 31.823 -0.219 0.000 0.648 91 V HN 0.602 nan 8.190 nan 0.000 0.447 92 C N 0.186 119.291 119.300 -0.324 0.000 2.429 92 C HA -0.100 4.372 4.460 0.021 0.000 0.277 92 C C 3.094 177.738 174.990 -0.577 0.000 1.262 92 C CA 0.725 59.567 59.018 -0.294 0.000 1.733 92 C CB -1.391 26.242 27.740 -0.179 0.000 2.010 92 C HN 0.637 nan 8.230 nan 0.000 0.483 93 A N 0.390 122.794 122.820 -0.694 0.000 1.865 93 A HA -0.163 4.169 4.320 0.021 0.000 0.217 93 A C 2.159 178.833 177.584 -1.516 0.000 1.191 93 A CA 1.655 52.985 52.037 -1.179 0.000 0.623 93 A CB -0.767 17.576 19.000 -1.096 0.000 0.826 93 A HN 0.600 nan 8.150 nan 0.000 0.444 94 L N -0.804 119.882 121.223 -0.895 0.000 2.042 94 L HA -0.178 4.175 4.340 0.021 0.000 0.210 94 L C 2.832 179.351 176.870 -0.585 0.000 1.076 94 L CA 1.237 55.737 54.840 -0.566 0.000 0.749 94 L CB -0.786 41.119 42.059 -0.257 0.000 0.893 94 L HN 0.539 nan 8.230 nan 0.000 0.432 95 G N -0.858 107.413 108.800 -0.881 0.000 2.418 95 G HA2 -0.245 3.728 3.960 0.021 0.000 0.217 95 G HA3 -0.245 3.728 3.960 0.021 0.000 0.217 95 G C 1.725 176.163 174.900 -0.771 0.000 1.158 95 G CA 0.789 45.097 45.100 -1.321 0.000 0.771 95 G HN 0.493 nan 8.290 nan 0.000 0.545 96 A N 0.592 123.046 122.820 -0.611 0.000 1.873 96 A HA 0.161 4.494 4.320 0.021 0.000 0.215 96 A C 2.150 179.790 177.584 0.094 0.000 1.186 96 A CA 1.430 53.388 52.037 -0.132 0.000 0.616 96 A CB -0.493 18.373 19.000 -0.224 0.000 0.823 96 A HN 0.235 nan 8.150 nan 0.000 0.442 97 F N 0.177 120.079 119.950 -0.080 0.000 2.102 97 F HA -0.094 4.445 4.527 0.020 0.000 0.298 97 F C 2.215 178.099 175.800 0.140 0.000 1.105 97 F CA 0.467 58.492 58.000 0.041 0.000 1.239 97 F CB -1.177 37.709 39.000 -0.190 0.000 0.991 97 F HN 0.110 nan 8.300 nan 0.000 0.474 98 I N -0.688 119.984 120.570 0.170 0.000 2.286 98 I HA -0.284 3.899 4.170 0.021 0.000 0.248 98 I C 2.373 178.554 176.117 0.107 0.000 1.115 98 I CA 1.279 62.636 61.300 0.095 0.000 1.392 98 I CB -0.595 37.412 38.000 0.011 0.000 1.065 98 I HN 0.039 nan 8.210 nan 0.000 0.418 99 S N -0.145 115.666 115.700 0.184 0.000 2.368 99 S HA -0.202 4.280 4.470 0.021 0.000 0.225 99 S C 1.683 176.431 174.600 0.246 0.000 1.030 99 S CA 1.019 59.371 58.200 0.254 0.000 0.999 99 S CB -0.406 63.027 63.200 0.388 0.000 0.844 99 S HN 0.550 nan 8.310 nan 0.000 0.459 100 W N 1.935 123.336 121.300 0.167 0.000 2.338 100 W HA -0.118 4.557 4.660 0.025 0.000 0.304 100 W C 2.245 178.861 176.519 0.161 0.000 1.212 100 W CA 1.343 58.788 57.345 0.168 0.000 1.264 100 W CB -0.306 29.293 29.460 0.232 0.000 1.142 100 W HN 0.272 nan 8.180 nan 0.000 0.512 101 M N 0.622 120.493 119.600 0.452 0.000 2.086 101 M HA -0.193 4.299 4.480 0.021 0.000 0.261 101 M C 2.040 178.326 176.300 -0.023 0.000 1.067 101 M CA 1.653 57.154 55.300 0.334 0.000 1.116 101 M CB -1.170 31.628 32.600 0.329 0.000 1.348 101 M HN 0.034 nan 8.290 nan 0.000 0.407 102 L N -0.599 120.496 121.223 -0.214 0.000 2.141 102 L HA -0.168 4.184 4.340 0.021 0.000 0.209 102 L C 2.661 179.318 176.870 -0.354 0.000 1.094 102 L CA 1.002 55.533 54.840 -0.514 0.000 0.763 102 L CB -0.703 40.584 42.059 -1.286 0.000 0.908 102 L HN 0.360 nan 8.230 nan 0.000 0.437 103 R N 0.673 121.062 120.500 -0.185 0.000 2.092 103 R HA -0.165 4.187 4.340 0.021 0.000 0.231 103 R C 2.016 178.220 176.300 -0.161 0.000 1.119 103 R CA 1.365 57.438 56.100 -0.046 0.000 0.970 103 R CB -0.039 30.184 30.300 -0.128 0.000 0.864 103 R HN 0.377 nan 8.270 nan 0.000 0.440 104 E N -0.203 119.849 120.200 -0.246 0.000 2.153 104 E HA -0.142 4.220 4.350 0.021 0.000 0.194 104 E C 1.917 178.375 176.600 -0.237 0.000 0.988 104 E CA 1.287 57.550 56.400 -0.228 0.000 0.811 104 E CB 0.154 29.752 29.700 -0.169 0.000 0.746 104 E HN 0.193 nan 8.360 nan 0.000 0.466 105 V N 1.642 121.371 119.914 -0.309 0.000 2.358 105 V HA -0.239 3.893 4.120 0.021 0.000 0.246 105 V C 2.055 177.832 176.094 -0.529 0.000 1.047 105 V CA 1.763 63.719 62.300 -0.572 0.000 1.035 105 V CB -0.419 30.979 31.823 -0.708 0.000 0.658 105 V HN 0.237 nan 8.190 nan 0.000 0.452 106 E N 0.027 120.044 120.200 -0.305 0.000 2.077 106 E HA -0.204 4.159 4.350 0.021 0.000 0.193 106 E C 2.203 178.610 176.600 -0.323 0.000 0.989 106 E CA 1.573 57.846 56.400 -0.212 0.000 0.800 106 E CB -0.233 29.484 29.700 0.028 0.000 0.746 106 E HN 0.552 nan 8.360 nan 0.000 0.452 107 I N 1.139 121.504 120.570 -0.343 0.000 2.226 107 I HA -0.260 3.922 4.170 0.021 0.000 0.245 107 I C 2.471 178.459 176.117 -0.216 0.000 1.100 107 I CA 0.842 61.917 61.300 -0.374 0.000 1.374 107 I CB -0.203 37.643 38.000 -0.257 0.000 1.057 107 I HN -0.014 nan 8.210 nan 0.000 0.413 108 S N 0.375 115.968 115.700 -0.178 0.000 2.359 108 S HA -0.159 4.324 4.470 0.021 0.000 0.224 108 S C 2.099 176.702 174.600 0.005 0.000 1.035 108 S CA 1.111 59.275 58.200 -0.061 0.000 1.018 108 S CB -0.291 62.886 63.200 -0.038 0.000 0.876 108 S HN 0.334 nan 8.310 nan 0.000 0.448 109 R N 1.206 121.663 120.500 -0.071 0.000 2.083 109 R HA -0.084 4.269 4.340 0.021 0.000 0.237 109 R C 2.454 178.778 176.300 0.040 0.000 1.137 109 R CA 1.297 57.434 56.100 0.062 0.000 0.951 109 R CB -0.426 29.870 30.300 -0.008 0.000 0.851 109 R HN 0.373 nan 8.270 nan 0.000 0.434 110 K N 0.848 121.215 120.400 -0.054 0.000 2.152 110 K HA -0.109 4.223 4.320 0.021 0.000 0.206 110 K C 1.883 178.513 176.600 0.051 0.000 1.048 110 K CA 1.121 57.392 56.287 -0.026 0.000 0.933 110 K CB -0.004 32.408 32.500 -0.146 0.000 0.721 110 K HN 0.144 nan 8.250 nan 0.000 0.447 111 L N -0.377 120.866 121.223 0.033 0.000 2.558 111 L HA 0.128 4.481 4.340 0.021 0.000 0.225 111 L C 1.004 177.927 176.870 0.089 0.000 1.128 111 L CA 0.430 55.306 54.840 0.060 0.000 0.868 111 L CB 0.226 42.276 42.059 -0.014 0.000 1.006 111 L HN 0.516 nan 8.230 nan 0.000 0.454 112 G N 1.588 110.451 108.800 0.105 0.000 2.160 112 G HA2 -0.293 3.679 3.960 0.021 0.000 0.251 112 G HA3 -0.293 3.679 3.960 0.021 0.000 0.251 112 G C 0.290 175.260 174.900 0.117 0.000 1.008 112 G CA 0.678 45.849 45.100 0.119 0.000 0.724 112 G HN 0.486 nan 8.290 nan 0.000 0.514 113 I N -2.154 118.495 120.570 0.132 0.000 2.947 113 I HA 0.887 5.070 4.170 0.021 0.000 0.314 113 I C 1.002 177.265 176.117 0.242 0.000 1.028 113 I CA -0.904 60.477 61.300 0.135 0.000 1.077 113 I CB 1.269 39.321 38.000 0.087 0.000 1.274 113 I HN 0.159 nan 8.210 nan 0.000 0.485 114 G N 1.347 110.299 108.800 0.253 0.000 2.636 114 G HA2 0.088 4.061 3.960 0.021 0.000 0.246 114 G HA3 0.088 4.061 3.960 0.021 0.000 0.246 114 G C -0.643 174.579 174.900 0.537 0.000 1.216 114 G CA -0.382 44.943 45.100 0.374 0.000 0.854 114 G HN 0.785 nan 8.290 nan 0.000 0.572 115 W N -0.078 121.261 121.300 0.064 0.000 3.305 115 W HA 0.277 4.947 4.660 0.016 0.000 0.392 115 W C 1.473 177.996 176.519 0.007 0.000 1.121 115 W CA -0.802 56.552 57.345 0.014 0.000 1.909 115 W CB -1.101 28.338 29.460 -0.035 0.000 1.065 115 W HN 0.718 nan 8.180 nan 0.000 0.714 116 H N -0.499 118.700 119.070 0.215 0.000 2.390 116 H HA -0.171 4.398 4.556 0.020 0.000 0.298 116 H C 2.164 177.576 175.328 0.140 0.000 1.106 116 H CA 2.211 58.346 56.048 0.145 0.000 1.297 116 H CB -0.839 28.982 29.762 0.097 0.000 1.375 116 H HN -0.084 nan 8.280 nan 0.000 0.509 117 V N 1.500 121.565 119.914 0.252 0.000 2.223 117 V HA -0.189 3.944 4.120 0.021 0.000 0.244 117 V C -0.401 175.810 176.094 0.195 0.000 1.045 117 V CA 2.211 64.619 62.300 0.180 0.000 1.000 117 V CB -1.343 30.549 31.823 0.115 0.000 0.635 117 V HN 0.454 nan 8.190 nan 0.000 0.445 118 P HA -0.172 nan 4.420 nan 0.000 0.216 118 P C 2.012 179.447 177.300 0.225 0.000 1.150 118 P CA 1.405 64.631 63.100 0.210 0.000 0.837 118 P CB -0.084 31.669 31.700 0.088 0.000 0.786 119 L N -0.091 121.243 121.223 0.185 0.000 2.046 119 L HA -0.123 4.230 4.340 0.021 0.000 0.208 119 L C 2.512 179.468 176.870 0.142 0.000 1.077 119 L CA 2.282 57.207 54.840 0.142 0.000 0.747 119 L CB -1.717 40.403 42.059 0.102 0.000 0.896 119 L HN -0.039 nan 8.230 nan 0.000 0.432 120 A N -0.964 121.959 122.820 0.173 0.000 1.933 120 A HA -0.283 4.049 4.320 0.021 0.000 0.218 120 A C 2.105 179.819 177.584 0.217 0.000 1.175 120 A CA 1.422 53.558 52.037 0.164 0.000 0.628 120 A CB -0.933 18.165 19.000 0.163 0.000 0.814 120 A HN 0.438 nan 8.150 nan 0.000 0.444 121 F N 0.470 120.473 119.950 0.089 0.000 2.333 121 F HA -0.152 4.387 4.527 0.020 0.000 0.300 121 F C 2.139 178.006 175.800 0.111 0.000 1.083 121 F CA 0.527 58.584 58.000 0.096 0.000 1.395 121 F CB -0.770 38.300 39.000 0.117 0.000 1.056 121 F HN 0.303 nan 8.300 nan 0.000 0.529 122 C N -0.670 118.643 119.300 0.023 0.000 2.419 122 C HA -0.111 4.361 4.460 0.021 0.000 0.281 122 C C 2.830 177.848 174.990 0.046 0.000 1.336 122 C CA 0.922 59.915 59.018 -0.043 0.000 1.770 122 C CB -1.310 26.450 27.740 0.033 0.000 1.929 122 C HN 0.361 nan 8.230 nan 0.000 0.509 123 V N 2.660 122.637 119.914 0.104 0.000 2.237 123 V HA -0.162 3.971 4.120 0.021 0.000 0.245 123 V C 0.199 176.508 176.094 0.359 0.000 1.046 123 V CA 2.546 64.982 62.300 0.227 0.000 1.007 123 V CB -1.911 30.007 31.823 0.159 0.000 0.638 123 V HN 0.395 nan 8.190 nan 0.000 0.445 124 P HA -0.114 nan 4.420 nan 0.000 0.220 124 P C 1.833 179.198 177.300 0.108 0.000 1.148 124 P CA 1.513 64.838 63.100 0.375 0.000 0.803 124 P CB -0.004 31.876 31.700 0.299 0.000 0.782 125 I N -1.299 119.215 120.570 -0.094 0.000 2.252 125 I HA -0.228 3.955 4.170 0.021 0.000 0.245 125 I C 2.496 178.711 176.117 0.163 0.000 1.102 125 I CA 1.280 62.532 61.300 -0.079 0.000 1.385 125 I CB -0.705 37.167 38.000 -0.214 0.000 1.064 125 I HN -0.154 nan 8.210 nan 0.000 0.414 126 F N 1.379 121.373 119.950 0.074 0.000 2.134 126 F HA -0.287 4.253 4.527 0.021 0.000 0.299 126 F C 2.402 178.288 175.800 0.144 0.000 1.097 126 F CA 1.747 59.834 58.000 0.145 0.000 1.264 126 F CB -0.293 38.793 39.000 0.144 0.000 1.001 126 F HN -0.019 nan 8.300 nan 0.000 0.479 127 M N -0.327 119.247 119.600 -0.044 0.000 2.159 127 M HA -0.132 4.361 4.480 0.021 0.000 0.263 127 M C 2.007 178.210 176.300 -0.161 0.000 1.063 127 M CA 1.611 56.753 55.300 -0.264 0.000 1.110 127 M CB -1.175 31.145 32.600 -0.466 0.000 1.374 127 M HN 0.299 nan 8.290 nan 0.000 0.411 128 F N -0.200 119.667 119.950 -0.137 0.000 2.126 128 F HA -0.263 4.277 4.527 0.022 0.000 0.299 128 F C 2.151 177.888 175.800 -0.106 0.000 1.096 128 F CA 1.787 59.773 58.000 -0.022 0.000 1.255 128 F CB -0.706 38.326 39.000 0.054 0.000 0.997 128 F HN 0.231 nan 8.300 nan 0.000 0.479 129 C N -0.714 118.478 119.300 -0.180 0.000 2.435 129 C HA -0.096 4.377 4.460 0.021 0.000 0.279 129 C C 2.854 177.393 174.990 -0.752 0.000 1.321 129 C CA 0.887 59.569 59.018 -0.561 0.000 1.752 129 C CB -1.149 26.220 27.740 -0.618 0.000 1.959 129 C HN 0.401 nan 8.230 nan 0.000 0.500 130 V N 1.071 120.703 119.914 -0.471 0.000 2.343 130 V HA -0.219 3.914 4.120 0.021 0.000 0.247 130 V C 2.298 178.356 176.094 -0.060 0.000 1.051 130 V CA 1.938 64.136 62.300 -0.170 0.000 1.036 130 V CB -0.531 31.140 31.823 -0.253 0.000 0.654 130 V HN 0.549 nan 8.190 nan 0.000 0.451 131 L N -0.691 120.488 121.223 -0.073 0.000 2.072 131 L HA -0.119 4.233 4.340 0.021 0.000 0.205 131 L C 2.566 179.419 176.870 -0.029 0.000 1.079 131 L CA 1.241 56.142 54.840 0.102 0.000 0.752 131 L CB -0.500 41.701 42.059 0.237 0.000 0.906 131 L HN 0.291 nan 8.230 nan 0.000 0.436 132 Q N -1.191 118.416 119.800 -0.322 0.000 2.376 132 Q HA 0.080 4.432 4.340 0.021 0.000 0.206 132 Q C 1.866 177.853 176.000 -0.023 0.000 0.921 132 Q CA 0.797 56.411 55.803 -0.314 0.000 0.911 132 Q CB 0.703 28.960 28.738 -0.801 0.000 1.032 132 Q HN 0.379 nan 8.270 nan 0.000 0.510 133 V N -1.103 118.725 119.914 -0.144 0.000 3.054 133 V HA 0.012 4.144 4.120 0.021 0.000 0.227 133 V C 1.635 177.745 176.094 0.027 0.000 1.252 133 V CA 0.383 62.694 62.300 0.017 0.000 1.279 133 V CB -0.471 31.209 31.823 -0.238 0.000 1.118 133 V HN -0.002 nan 8.190 nan 0.000 0.504 134 F N 1.480 121.457 119.950 0.044 0.000 2.102 134 F HA -0.059 4.481 4.527 0.021 0.000 0.298 134 F C 2.561 178.367 175.800 0.009 0.000 1.105 134 F CA 1.903 59.915 58.000 0.020 0.000 1.239 134 F CB -0.912 38.087 39.000 -0.002 0.000 0.991 134 F HN 0.031 nan 8.300 nan 0.000 0.474 135 R N 0.418 121.039 120.500 0.202 0.000 2.066 135 R HA -0.104 4.249 4.340 0.021 0.000 0.232 135 R C -0.654 175.672 176.300 0.043 0.000 1.131 135 R CA 1.473 57.652 56.100 0.131 0.000 0.955 135 R CB -1.408 28.995 30.300 0.171 0.000 0.851 135 R HN 0.136 nan 8.270 nan 0.000 0.432 136 P HA -0.144 nan 4.420 nan 0.000 0.216 136 P C 1.000 178.204 177.300 -0.160 0.000 1.150 136 P CA 1.194 64.293 63.100 -0.001 0.000 0.837 136 P CB 0.011 31.760 31.700 0.081 0.000 0.786 137 L N -1.495 119.629 121.223 -0.166 0.000 2.017 137 L HA -0.161 4.192 4.340 0.021 0.000 0.208 137 L C 2.377 179.176 176.870 -0.117 0.000 1.073 137 L CA 1.366 56.085 54.840 -0.202 0.000 0.745 137 L CB -0.889 41.136 42.059 -0.057 0.000 0.894 137 L HN -0.028 nan 8.230 nan 0.000 0.432 138 L N -0.620 120.569 121.223 -0.057 0.000 2.131 138 L HA -0.214 4.139 4.340 0.021 0.000 0.210 138 L C 2.224 179.017 176.870 -0.129 0.000 1.092 138 L CA 1.025 55.819 54.840 -0.078 0.000 0.759 138 L CB -0.248 41.777 42.059 -0.058 0.000 0.903 138 L HN 0.311 nan 8.230 nan 0.000 0.435 139 L N -0.884 120.249 121.223 -0.150 0.000 2.509 139 L HA 0.147 4.500 4.340 0.021 0.000 0.222 139 L C 1.453 178.267 176.870 -0.092 0.000 1.123 139 L CA 0.566 55.285 54.840 -0.202 0.000 0.856 139 L CB -0.218 41.542 42.059 -0.497 0.000 0.985 139 L HN 0.465 nan 8.230 nan 0.000 0.456 140 G N 0.084 108.823 108.800 -0.102 0.000 2.141 140 G HA2 -0.262 3.711 3.960 0.021 0.000 0.242 140 G HA3 -0.262 3.711 3.960 0.021 0.000 0.242 140 G C 0.183 175.012 174.900 -0.120 0.000 0.982 140 G CA 0.311 45.345 45.100 -0.110 0.000 0.662 140 G HN 0.347 nan 8.290 nan 0.000 0.527 141 S N -2.059 113.586 115.700 -0.091 0.000 2.543 141 S HA 0.477 4.959 4.470 0.021 0.000 0.273 141 S C 0.511 175.029 174.600 -0.137 0.000 1.152 141 S CA 0.095 58.214 58.200 -0.135 0.000 0.910 141 S CB 0.500 63.647 63.200 -0.089 0.000 1.105 141 S HN 0.365 nan 8.310 nan 0.000 0.465 142 W N 2.847 124.137 121.300 -0.016 0.000 2.465 142 W HA 0.102 4.775 4.660 0.021 0.000 0.268 142 W C 2.289 178.630 176.519 -0.297 0.000 1.242 142 W CA 0.391 57.693 57.345 -0.072 0.000 1.248 142 W CB -0.115 29.341 29.460 -0.005 0.000 1.118 142 W HN 0.915 nan 8.180 nan 0.000 0.587 143 G N -0.761 107.969 108.800 -0.118 0.000 2.586 143 G HA2 -0.222 3.751 3.960 0.021 0.000 0.215 143 G HA3 -0.222 3.751 3.960 0.021 0.000 0.215 143 G C 1.062 175.769 174.900 -0.322 0.000 1.128 143 G CA 0.653 45.572 45.100 -0.302 0.000 0.774 143 G HN 0.367 nan 8.290 nan 0.000 0.543 144 H N 0.103 119.136 119.070 -0.062 0.000 2.548 144 H HA 0.368 4.936 4.556 0.021 0.000 0.265 144 H C 1.743 177.161 175.328 0.150 0.000 0.969 144 H CA 0.360 56.417 56.048 0.016 0.000 1.155 144 H CB 0.171 29.913 29.762 -0.032 0.000 1.394 144 H HN 0.386 nan 8.280 nan 0.000 0.570 145 A N 1.352 124.186 122.820 0.024 0.000 2.313 145 A HA 0.364 4.697 4.320 0.021 0.000 0.261 145 A C 0.003 177.223 177.584 -0.606 0.000 1.090 145 A CA -0.518 51.422 52.037 -0.162 0.000 0.807 145 A CB -0.187 18.737 19.000 -0.127 0.000 1.055 145 A HN 0.232 nan 8.150 nan 0.000 0.492 146 F N 0.208 119.464 119.950 -1.156 0.000 2.371 146 F HA 0.679 5.218 4.527 0.021 0.000 0.329 146 F C -2.372 172.985 175.800 -0.737 0.000 1.107 146 F CA -3.177 53.827 58.000 -1.661 0.000 1.137 146 F CB 0.168 37.998 39.000 -1.951 0.000 1.214 146 F HN 0.297 nan 8.300 nan 0.000 0.536 147 P HA 0.129 nan 4.420 nan 0.000 0.279 147 P C -1.660 175.677 177.300 0.061 0.000 1.252 147 P CA -0.207 62.777 63.100 -0.193 0.000 0.811 147 P CB 0.770 32.435 31.700 -0.057 0.000 1.035 148 Y N 0.367 120.846 120.300 0.299 0.000 2.594 148 Y HA 0.594 5.157 4.550 0.022 0.000 0.342 148 Y C 1.205 177.195 175.900 0.150 0.000 1.010 148 Y CA -0.279 57.949 58.100 0.212 0.000 1.270 148 Y CB 0.361 38.896 38.460 0.124 0.000 1.125 148 Y HN 0.498 nan 8.280 nan 0.000 0.513 149 G N 1.976 110.955 108.800 0.300 0.000 2.768 149 G HA2 0.347 4.320 3.960 0.021 0.000 0.297 149 G HA3 0.347 4.320 3.960 0.021 0.000 0.297 149 G C 0.243 175.314 174.900 0.286 0.000 1.430 149 G CA -0.745 44.495 45.100 0.234 0.000 1.030 149 G HN 0.534 nan 8.290 nan 0.000 0.553 150 I N 0.665 121.372 120.570 0.229 0.000 2.194 150 I HA -0.205 3.978 4.170 0.021 0.000 0.246 150 I C 2.136 178.514 176.117 0.434 0.000 1.093 150 I CA 1.465 62.941 61.300 0.293 0.000 1.355 150 I CB 0.008 38.119 38.000 0.184 0.000 1.046 150 I HN 0.394 nan 8.210 nan 0.000 0.413 151 L N -0.548 120.882 121.223 0.346 0.000 2.470 151 L HA 0.009 4.361 4.340 0.021 0.000 0.219 151 L C 2.657 179.653 176.870 0.210 0.000 1.071 151 L CA 0.647 55.640 54.840 0.255 0.000 0.850 151 L CB -0.260 41.927 42.059 0.214 0.000 1.040 151 L HN 0.245 nan 8.230 nan 0.000 0.475 152 S N -0.325 115.521 115.700 0.243 0.000 2.399 152 S HA -0.241 4.242 4.470 0.021 0.000 0.231 152 S C 2.057 176.821 174.600 0.273 0.000 1.022 152 S CA 1.227 59.557 58.200 0.216 0.000 0.983 152 S CB -0.690 62.623 63.200 0.187 0.000 0.803 152 S HN 0.617 nan 8.310 nan 0.000 0.480 153 H N 2.034 121.214 119.070 0.183 0.000 2.491 153 H HA 0.128 4.697 4.556 0.021 0.000 0.290 153 H C 1.873 177.323 175.328 0.203 0.000 1.050 153 H CA 1.188 57.344 56.048 0.180 0.000 1.309 153 H CB -0.614 29.203 29.762 0.092 0.000 1.392 153 H HN 0.447 nan 8.280 nan 0.000 0.554 154 L N 0.577 121.688 121.223 -0.186 0.000 2.156 154 L HA -0.093 4.260 4.340 0.021 0.000 0.208 154 L C 2.042 178.933 176.870 0.034 0.000 1.095 154 L CA 1.035 55.771 54.840 -0.173 0.000 0.770 154 L CB -0.293 41.676 42.059 -0.149 0.000 0.914 154 L HN 0.115 nan 8.230 nan 0.000 0.439 155 D N -0.441 120.024 120.400 0.108 0.000 2.144 155 D HA -0.221 4.432 4.640 0.021 0.000 0.199 155 D C 1.752 178.160 176.300 0.182 0.000 0.984 155 D CA 1.061 55.138 54.000 0.128 0.000 0.834 155 D CB -0.151 40.727 40.800 0.129 0.000 0.955 155 D HN 0.420 nan 8.370 nan 0.000 0.465 156 W N 1.406 122.737 121.300 0.052 0.000 2.379 156 W HA -0.182 4.491 4.660 0.022 0.000 0.307 156 W C 2.069 178.643 176.519 0.091 0.000 1.200 156 W CA 1.074 58.471 57.345 0.086 0.000 1.297 156 W CB -0.341 29.204 29.460 0.142 0.000 1.140 156 W HN -0.254 nan 8.180 nan 0.000 0.507 157 V N 1.667 121.754 119.914 0.289 0.000 2.332 157 V HA -0.381 3.752 4.120 0.021 0.000 0.248 157 V C 2.327 178.276 176.094 -0.242 0.000 1.055 157 V CA 2.331 64.604 62.300 -0.045 0.000 1.038 157 V CB -1.360 30.458 31.823 -0.008 0.000 0.651 157 V HN 0.346 nan 8.190 nan 0.000 0.450 158 N N 0.990 119.638 118.700 -0.086 0.000 2.025 158 N HA -0.185 4.568 4.740 0.021 0.000 0.194 158 N C 1.658 177.192 175.510 0.041 0.000 1.044 158 N CA 2.004 55.040 53.050 -0.024 0.000 0.851 158 N CB -0.484 38.049 38.487 0.077 0.000 1.036 158 N HN 0.433 nan 8.380 nan 0.000 0.422 159 N N -0.141 118.580 118.700 0.034 0.000 2.166 159 N HA -0.149 4.604 4.740 0.021 0.000 0.186 159 N C 1.586 177.105 175.510 0.015 0.000 1.019 159 N CA 0.530 53.611 53.050 0.052 0.000 0.856 159 N CB -0.568 37.922 38.487 0.004 0.000 0.993 159 N HN 0.258 nan 8.380 nan 0.000 0.426 160 F N 2.102 121.809 119.950 -0.406 0.000 2.069 160 F HA -0.080 4.460 4.527 0.021 0.000 0.298 160 F C 2.303 177.918 175.800 -0.307 0.000 1.113 160 F CA 1.505 59.202 58.000 -0.504 0.000 1.214 160 F CB -1.113 37.243 39.000 -1.074 0.000 0.978 160 F HN -0.023 nan 8.300 nan 0.000 0.474 161 G N -1.181 107.347 108.800 -0.453 0.000 2.446 161 G HA2 -0.325 3.648 3.960 0.021 0.000 0.217 161 G HA3 -0.325 3.648 3.960 0.021 0.000 0.217 161 G C 1.487 176.409 174.900 0.037 0.000 1.168 161 G CA 0.926 45.741 45.100 -0.475 0.000 0.771 161 G HN 0.443 nan 8.290 nan 0.000 0.551 162 Y N 0.904 121.238 120.300 0.058 0.000 2.571 162 Y HA 0.030 4.593 4.550 0.021 0.000 0.294 162 Y C 2.989 178.922 175.900 0.055 0.000 1.141 162 Y CA 0.784 58.931 58.100 0.079 0.000 1.308 162 Y CB -0.052 38.419 38.460 0.018 0.000 1.002 162 Y HN 0.281 nan 8.280 nan 0.000 0.551 163 Q N -1.342 118.558 119.800 0.167 0.000 2.364 163 Q HA -0.161 4.191 4.340 0.021 0.000 0.207 163 Q C 0.115 175.856 176.000 -0.431 0.000 0.970 163 Q CA 1.072 56.795 55.803 -0.134 0.000 0.888 163 Q CB -0.032 28.589 28.738 -0.195 0.000 0.951 163 Q HN 0.596 nan 8.270 nan 0.000 0.469 164 Y N -0.602 119.862 120.300 0.273 0.000 2.751 164 Y HA 0.210 4.773 4.550 0.021 0.000 0.289 164 Y C 0.889 176.934 175.900 0.242 0.000 1.110 164 Y CA -0.289 57.959 58.100 0.247 0.000 1.251 164 Y CB 0.087 38.776 38.460 0.382 0.000 1.178 164 Y HN -0.001 nan 8.280 nan 0.000 0.540 165 L N -1.550 119.821 121.223 0.246 0.000 3.419 165 L HA -0.448 3.904 4.340 0.021 0.000 0.211 165 L C 0.395 177.425 176.870 0.266 0.000 4.425 165 L CA 1.816 56.798 54.840 0.237 0.000 0.584 165 L CB -0.845 41.304 42.059 0.150 0.000 3.534 165 L HN 0.424 nan 8.230 nan 0.000 0.751 166 N N -0.930 117.917 118.700 0.245 0.000 2.621 166 N HA 0.091 4.844 4.740 0.021 0.000 0.271 166 N C 0.010 175.712 175.510 0.320 0.000 1.181 166 N CA -0.420 52.752 53.050 0.205 0.000 0.805 166 N CB 0.795 39.368 38.487 0.143 0.000 1.351 166 N HN 0.442 nan 8.380 nan 0.000 0.539 167 W N 3.099 124.371 121.300 -0.048 0.000 2.421 167 W HA -0.120 4.553 4.660 0.021 0.000 0.270 167 W C 0.566 176.939 176.519 -0.244 0.000 1.233 167 W CA 1.236 58.487 57.345 -0.157 0.000 1.226 167 W CB 0.141 29.319 29.460 -0.470 0.000 1.121 167 W HN 0.763 nan 8.180 nan 0.000 0.579 168 H N -1.662 117.486 119.070 0.130 0.000 2.456 168 H HA -0.207 4.362 4.556 0.021 0.000 0.296 168 H C 1.246 176.651 175.328 0.128 0.000 1.079 168 H CA 1.867 57.998 56.048 0.137 0.000 1.322 168 H CB -0.228 29.652 29.762 0.197 0.000 1.388 168 H HN 0.059 nan 8.280 nan 0.000 0.538 169 Y N 0.182 120.566 120.300 0.139 0.000 2.490 169 Y HA -0.008 4.555 4.550 0.021 0.000 0.281 169 Y C 1.010 176.981 175.900 0.119 0.000 1.174 169 Y CA -0.360 57.871 58.100 0.218 0.000 1.295 169 Y CB -0.251 38.439 38.460 0.383 0.000 1.062 169 Y HN 0.151 nan 8.280 nan 0.000 0.522 170 N N 3.053 121.535 118.700 -0.363 0.000 2.438 170 N HA -0.022 4.731 4.740 0.021 0.000 0.267 170 N C -1.638 173.387 175.510 -0.807 0.000 1.222 170 N CA -1.420 50.798 53.050 -1.387 0.000 0.930 170 N CB 1.129 38.254 38.487 -2.270 0.000 1.083 170 N HN 0.059 nan 8.380 nan 0.000 0.476 171 P HA -0.118 nan 4.420 nan 0.000 0.216 171 P C 1.155 178.209 177.300 -0.410 0.000 1.150 171 P CA 1.327 64.157 63.100 -0.448 0.000 0.837 171 P CB 0.023 31.268 31.700 -0.758 0.000 0.786 172 G N -0.932 107.518 108.800 -0.584 0.000 2.422 172 G HA2 -0.255 3.718 3.960 0.021 0.000 0.218 172 G HA3 -0.255 3.718 3.960 0.021 0.000 0.218 172 G C 1.768 176.546 174.900 -0.204 0.000 1.140 172 G CA 0.521 45.428 45.100 -0.322 0.000 0.775 172 G HN 0.356 nan 8.290 nan 0.000 0.545 173 H N 0.199 119.006 119.070 -0.439 0.000 2.363 173 H HA 0.069 4.638 4.556 0.021 0.000 0.301 173 H C 2.603 177.833 175.328 -0.164 0.000 1.074 173 H CA 1.260 57.148 56.048 -0.267 0.000 1.354 173 H CB 0.022 29.525 29.762 -0.431 0.000 1.397 173 H HN 0.295 nan 8.280 nan 0.000 0.516 174 M N -0.222 119.307 119.600 -0.117 0.000 2.108 174 M HA -0.193 4.300 4.480 0.021 0.000 0.261 174 M C 2.807 179.017 176.300 -0.151 0.000 1.066 174 M CA 1.815 57.043 55.300 -0.120 0.000 1.107 174 M CB -0.191 32.375 32.600 -0.057 0.000 1.356 174 M HN 0.143 nan 8.290 nan 0.000 0.406 175 S N -0.567 115.073 115.700 -0.100 0.000 2.355 175 S HA -0.162 4.320 4.470 0.021 0.000 0.222 175 S C 2.076 176.714 174.600 0.064 0.000 1.031 175 S CA 1.863 60.048 58.200 -0.026 0.000 0.993 175 S CB -0.356 62.879 63.200 0.058 0.000 0.859 175 S HN 0.482 nan 8.310 nan 0.000 0.453 176 S N 0.161 115.874 115.700 0.022 0.000 2.365 176 S HA -0.102 4.381 4.470 0.021 0.000 0.225 176 S C 1.864 176.402 174.600 -0.103 0.000 1.039 176 S CA 1.744 59.967 58.200 0.038 0.000 1.033 176 S CB -0.724 62.471 63.200 -0.009 0.000 0.887 176 S HN 0.424 nan 8.310 nan 0.000 0.447 177 V N 1.388 121.097 119.914 -0.342 0.000 2.295 177 V HA -0.134 3.998 4.120 0.021 0.000 0.246 177 V C 2.648 178.384 176.094 -0.596 0.000 1.049 177 V CA 2.191 64.148 62.300 -0.571 0.000 1.024 177 V CB -1.068 30.358 31.823 -0.662 0.000 0.648 177 V HN 0.499 nan 8.190 nan 0.000 0.447 178 S N -0.265 115.206 115.700 -0.381 0.000 2.370 178 S HA -0.176 4.307 4.470 0.021 0.000 0.226 178 S C 1.771 176.221 174.600 -0.250 0.000 1.033 178 S CA 1.700 59.718 58.200 -0.303 0.000 1.011 178 S CB -0.451 62.551 63.200 -0.329 0.000 0.852 178 S HN 0.514 nan 8.310 nan 0.000 0.457 179 F N 1.094 120.972 119.950 -0.121 0.000 2.186 179 F HA 0.028 4.568 4.527 0.022 0.000 0.299 179 F C 2.015 177.782 175.800 -0.056 0.000 1.090 179 F CA 0.334 58.290 58.000 -0.073 0.000 1.307 179 F CB -0.636 38.306 39.000 -0.097 0.000 1.019 179 F HN 0.145 nan 8.300 nan 0.000 0.489 180 L N -0.921 120.335 121.223 0.056 0.000 2.017 180 L HA -0.214 4.139 4.340 0.021 0.000 0.208 180 L C 2.187 179.178 176.870 0.201 0.000 1.073 180 L CA 1.840 56.711 54.840 0.052 0.000 0.745 180 L CB -0.860 41.162 42.059 -0.063 0.000 0.894 180 L HN -0.054 nan 8.230 nan 0.000 0.432 181 F N -1.121 118.839 119.950 0.017 0.000 2.084 181 F HA -0.129 4.411 4.527 0.021 0.000 0.296 181 F C 2.705 178.508 175.800 0.005 0.000 1.111 181 F CA 1.373 59.375 58.000 0.003 0.000 1.224 181 F CB -1.493 37.494 39.000 -0.022 0.000 0.991 181 F HN 0.014 nan 8.300 nan 0.000 0.471 182 V N 0.711 120.741 119.914 0.194 0.000 2.490 182 V HA -0.248 3.885 4.120 0.021 0.000 0.250 182 V C 2.289 178.450 176.094 0.111 0.000 1.061 182 V CA 2.188 64.552 62.300 0.106 0.000 1.064 182 V CB -0.538 31.306 31.823 0.036 0.000 0.670 182 V HN 0.453 nan 8.190 nan 0.000 0.461 183 N N 0.229 119.011 118.700 0.136 0.000 2.142 183 N HA -0.130 4.623 4.740 0.021 0.000 0.186 183 N C 1.881 177.449 175.510 0.096 0.000 1.023 183 N CA 1.618 54.737 53.050 0.114 0.000 0.852 183 N CB -0.075 38.476 38.487 0.106 0.000 0.998 183 N HN 0.526 nan 8.380 nan 0.000 0.424 184 A N 1.846 124.735 122.820 0.114 0.000 1.933 184 A HA -0.127 4.205 4.320 0.021 0.000 0.218 184 A C 2.298 179.928 177.584 0.076 0.000 1.175 184 A CA 1.214 53.309 52.037 0.097 0.000 0.628 184 A CB -0.634 18.436 19.000 0.117 0.000 0.814 184 A HN 0.445 nan 8.150 nan 0.000 0.444 185 M N 0.022 119.667 119.600 0.076 0.000 2.099 185 M HA -0.110 4.383 4.480 0.021 0.000 0.262 185 M C 2.277 178.615 176.300 0.063 0.000 1.067 185 M CA 2.059 57.394 55.300 0.058 0.000 1.124 185 M CB -0.798 31.832 32.600 0.050 0.000 1.353 185 M HN 0.394 nan 8.290 nan 0.000 0.410 186 A N 0.606 123.461 122.820 0.058 0.000 1.933 186 A HA -0.186 4.147 4.320 0.021 0.000 0.218 186 A C 2.057 179.681 177.584 0.067 0.000 1.175 186 A CA 1.574 53.635 52.037 0.040 0.000 0.628 186 A CB -1.036 17.978 19.000 0.023 0.000 0.814 186 A HN 0.574 nan 8.150 nan 0.000 0.444 187 L N 0.083 121.351 121.223 0.075 0.000 2.083 187 L HA -0.013 4.340 4.340 0.021 0.000 0.209 187 L C 2.351 179.281 176.870 0.100 0.000 1.083 187 L CA 2.232 57.131 54.840 0.097 0.000 0.752 187 L CB -1.027 41.081 42.059 0.082 0.000 0.899 187 L HN 0.291 nan 8.230 nan 0.000 0.433 188 G N -0.652 108.197 108.800 0.080 0.000 2.402 188 G HA2 -0.195 3.778 3.960 0.021 0.000 0.216 188 G HA3 -0.195 3.778 3.960 0.021 0.000 0.216 188 G C 1.593 176.545 174.900 0.088 0.000 1.162 188 G CA 0.941 46.083 45.100 0.069 0.000 0.777 188 G HN 0.419 nan 8.290 nan 0.000 0.539 189 L N -0.450 120.847 121.223 0.123 0.000 2.017 189 L HA -0.078 4.275 4.340 0.021 0.000 0.208 189 L C 2.652 179.644 176.870 0.203 0.000 1.073 189 L CA 1.562 56.524 54.840 0.203 0.000 0.745 189 L CB -0.541 41.634 42.059 0.193 0.000 0.894 189 L HN 0.293 nan 8.230 nan 0.000 0.432 190 H N 0.054 119.153 119.070 0.049 0.000 2.293 190 H HA -0.111 4.457 4.556 0.021 0.000 0.300 190 H C 2.071 177.417 175.328 0.030 0.000 1.082 190 H CA 1.725 57.783 56.048 0.016 0.000 1.308 190 H CB -0.484 29.236 29.762 -0.071 0.000 1.375 190 H HN 0.194 nan 8.280 nan 0.000 0.495 191 G N -0.675 108.067 108.800 -0.097 0.000 2.446 191 G HA2 -0.257 3.716 3.960 0.021 0.000 0.217 191 G HA3 -0.257 3.716 3.960 0.021 0.000 0.217 191 G C 1.984 176.811 174.900 -0.121 0.000 1.168 191 G CA 0.770 45.783 45.100 -0.145 0.000 0.771 191 G HN 0.614 nan 8.290 nan 0.000 0.551 192 G N 0.645 109.412 108.800 -0.055 0.000 2.418 192 G HA2 -0.124 3.849 3.960 0.021 0.000 0.217 192 G HA3 -0.124 3.849 3.960 0.021 0.000 0.217 192 G C 1.742 176.572 174.900 -0.116 0.000 1.158 192 G CA 1.051 46.112 45.100 -0.065 0.000 0.771 192 G HN 0.407 nan 8.290 nan 0.000 0.545 193 L N 0.804 121.972 121.223 -0.091 0.000 2.017 193 L HA -0.000 4.352 4.340 0.021 0.000 0.208 193 L C 2.595 179.386 176.870 -0.132 0.000 1.073 193 L CA 1.355 56.120 54.840 -0.125 0.000 0.745 193 L CB -0.392 41.714 42.059 0.078 0.000 0.894 193 L HN 0.093 nan 8.230 nan 0.000 0.432 194 I N -0.486 119.989 120.570 -0.159 0.000 2.208 194 I HA -0.303 3.880 4.170 0.021 0.000 0.245 194 I C 2.565 178.616 176.117 -0.111 0.000 1.097 194 I CA 1.499 62.715 61.300 -0.141 0.000 1.363 194 I CB -1.187 36.682 38.000 -0.219 0.000 1.051 194 I HN 0.324 nan 8.210 nan 0.000 0.413 195 L N 0.596 121.750 121.223 -0.115 0.000 2.093 195 L HA -0.184 4.169 4.340 0.021 0.000 0.208 195 L C 2.743 179.556 176.870 -0.094 0.000 1.085 195 L CA 1.559 56.346 54.840 -0.089 0.000 0.755 195 L CB -0.652 41.362 42.059 -0.076 0.000 0.904 195 L HN 0.330 nan 8.230 nan 0.000 0.435 196 S N -0.800 114.826 115.700 -0.124 0.000 2.423 196 S HA -0.105 4.377 4.470 0.021 0.000 0.231 196 S C 1.824 176.349 174.600 -0.124 0.000 1.014 196 S CA 1.023 59.139 58.200 -0.140 0.000 0.965 196 S CB -0.504 62.562 63.200 -0.223 0.000 0.785 196 S HN 0.181 nan 8.310 nan 0.000 0.495 197 V N 1.647 121.492 119.914 -0.114 0.000 2.535 197 V HA 0.174 4.307 4.120 0.021 0.000 0.246 197 V C 2.917 178.955 176.094 -0.092 0.000 1.045 197 V CA 1.371 63.611 62.300 -0.101 0.000 1.058 197 V CB -0.953 30.828 31.823 -0.071 0.000 0.689 197 V HN 0.657 nan 8.190 nan 0.000 0.461 198 A N -0.380 122.394 122.820 -0.076 0.000 2.178 198 A HA 0.096 4.428 4.320 0.021 0.000 0.211 198 A C 0.998 178.547 177.584 -0.058 0.000 1.157 198 A CA 0.476 52.476 52.037 -0.062 0.000 0.780 198 A CB -0.086 18.884 19.000 -0.050 0.000 0.828 198 A HN 0.563 nan 8.150 nan 0.000 0.476 199 N N 0.379 119.041 118.700 -0.064 0.000 2.765 199 N HA 0.156 4.909 4.740 0.021 0.000 0.277 199 N C -2.305 173.169 175.510 -0.059 0.000 1.750 199 N CA -0.773 52.244 53.050 -0.054 0.000 0.827 199 N CB 1.144 39.603 38.487 -0.047 0.000 1.200 199 N HN 0.252 nan 8.380 nan 0.000 0.494 200 P HA -0.025 nan 4.420 nan 0.000 0.222 200 P C 0.801 178.074 177.300 -0.044 0.000 1.147 200 P CA 1.050 64.114 63.100 -0.060 0.000 0.790 200 P CB 0.578 32.238 31.700 -0.067 0.000 0.780 201 G N 0.905 109.683 108.800 -0.038 0.000 2.746 201 G HA2 -0.162 3.811 3.960 0.021 0.000 0.685 201 G HA3 -0.162 3.811 3.960 0.021 0.000 0.685 201 G C -0.731 174.154 174.900 -0.024 0.000 1.350 201 G CA -0.258 44.825 45.100 -0.029 0.000 0.837 201 G HN 0.197 nan 8.290 nan 0.000 0.564 202 D N -1.234 119.155 120.400 -0.019 0.000 2.751 202 D HA 0.125 4.778 4.640 0.021 0.000 0.233 202 D C 1.918 178.209 176.300 -0.015 0.000 1.149 202 D CA 3.183 57.174 54.000 -0.015 0.000 0.682 202 D CB -1.210 39.582 40.800 -0.013 0.000 1.068 202 D HN 2.450 nan 8.370 nan 0.000 0.429 203 G N -0.994 107.796 108.800 -0.017 0.000 2.175 203 G HA2 -0.346 3.626 3.960 0.021 0.000 0.265 203 G HA3 -0.346 3.626 3.960 0.021 0.000 0.265 203 G C 0.098 174.986 174.900 -0.020 0.000 0.979 203 G CA 0.367 45.456 45.100 -0.017 0.000 0.663 203 G HN 0.513 nan 8.290 nan 0.000 0.533 204 D N 0.503 120.888 120.400 -0.024 0.000 2.360 204 D HA 0.333 4.986 4.640 0.021 0.000 0.242 204 D C 0.991 177.267 176.300 -0.039 0.000 1.184 204 D CA 0.083 54.066 54.000 -0.029 0.000 0.930 204 D CB 0.518 41.300 40.800 -0.031 0.000 1.161 204 D HN 0.341 nan 8.370 nan 0.000 0.447 205 K N 0.151 120.524 120.400 -0.045 0.000 2.326 205 K HA 0.213 4.546 4.320 0.021 0.000 0.275 205 K C -0.251 176.297 176.600 -0.086 0.000 1.018 205 K CA -0.593 55.660 56.287 -0.057 0.000 0.962 205 K CB 0.880 33.349 32.500 -0.053 0.000 0.953 205 K HN 0.113 nan 8.250 nan 0.000 0.475 206 V N 4.101 123.967 119.914 -0.080 0.000 2.763 206 V HA -0.057 4.076 4.120 0.021 0.000 0.306 206 V C 0.823 176.826 176.094 -0.151 0.000 1.059 206 V CA 0.343 62.584 62.300 -0.097 0.000 1.138 206 V CB 0.617 32.399 31.823 -0.068 0.000 0.940 206 V HN 0.657 nan 8.190 nan 0.000 0.489 207 K N 2.365 122.638 120.400 -0.211 0.000 2.836 207 K HA 0.567 4.900 4.320 0.021 0.000 0.300 207 K C 0.311 176.788 176.600 -0.205 0.000 1.004 207 K CA -0.149 55.909 56.287 -0.382 0.000 1.140 207 K CB 0.605 32.727 32.500 -0.629 0.000 1.458 207 K HN 0.908 nan 8.250 nan 0.000 0.550 208 T N -4.350 110.124 114.554 -0.133 0.000 2.831 208 T HA 0.572 4.935 4.350 0.021 0.000 0.287 208 T C 0.986 175.756 174.700 0.117 0.000 1.070 208 T CA -0.243 61.893 62.100 0.060 0.000 1.010 208 T CB 1.363 70.323 68.868 0.153 0.000 1.264 208 T HN 0.292 nan 8.240 nan 0.000 0.532 209 A N 0.138 123.013 122.820 0.091 0.000 1.972 209 A HA -0.002 4.331 4.320 0.021 0.000 0.219 209 A C 2.011 179.653 177.584 0.097 0.000 1.169 209 A CA 1.875 53.962 52.037 0.084 0.000 0.635 209 A CB -1.157 17.879 19.000 0.060 0.000 0.810 209 A HN 0.915 nan 8.150 nan 0.000 0.446 210 E N -0.656 119.609 120.200 0.108 0.000 2.077 210 E HA -0.160 4.202 4.350 0.021 0.000 0.193 210 E C 1.816 178.447 176.600 0.050 0.000 0.989 210 E CA 1.575 58.011 56.400 0.060 0.000 0.800 210 E CB -0.379 29.336 29.700 0.025 0.000 0.746 210 E HN 0.795 nan 8.360 nan 0.000 0.452 211 H N 0.365 119.450 119.070 0.025 0.000 2.387 211 H HA -0.034 4.535 4.556 0.021 0.000 0.299 211 H C 1.825 177.184 175.328 0.051 0.000 1.090 211 H CA 1.411 57.477 56.048 0.030 0.000 1.332 211 H CB 0.030 29.800 29.762 0.014 0.000 1.386 211 H HN 0.204 nan 8.280 nan 0.000 0.516 212 E N 0.251 120.557 120.200 0.177 0.000 2.023 212 E HA -0.191 4.172 4.350 0.021 0.000 0.196 212 E C 1.851 178.553 176.600 0.171 0.000 1.003 212 E CA 1.103 57.591 56.400 0.147 0.000 0.809 212 E CB 0.010 29.785 29.700 0.125 0.000 0.755 212 E HN 0.483 nan 8.360 nan 0.000 0.449 213 N N 0.531 119.302 118.700 0.118 0.000 2.223 213 N HA -0.175 4.578 4.740 0.021 0.000 0.185 213 N C 1.870 177.423 175.510 0.071 0.000 1.016 213 N CA 0.863 53.964 53.050 0.085 0.000 0.863 213 N CB -0.181 38.324 38.487 0.028 0.000 0.983 213 N HN 0.116 nan 8.380 nan 0.000 0.429 214 Q N 0.222 120.052 119.800 0.050 0.000 2.119 214 Q HA -0.119 4.234 4.340 0.021 0.000 0.201 214 Q C 1.823 177.827 176.000 0.005 0.000 0.972 214 Q CA 1.117 56.924 55.803 0.006 0.000 0.847 214 Q CB -0.471 28.240 28.738 -0.045 0.000 0.903 214 Q HN 0.429 nan 8.270 nan 0.000 0.433 215 Y N -0.513 119.745 120.300 -0.070 0.000 2.070 215 Y HA -0.257 4.305 4.550 0.021 0.000 0.280 215 Y C 1.469 177.225 175.900 -0.240 0.000 1.148 215 Y CA 2.091 60.080 58.100 -0.185 0.000 1.125 215 Y CB -0.433 37.852 38.460 -0.292 0.000 0.975 215 Y HN 0.190 nan 8.280 nan 0.000 0.492 216 F N -0.036 119.909 119.950 -0.008 0.000 2.367 216 F HA -0.001 4.538 4.527 0.021 0.000 0.298 216 F C 2.380 178.117 175.800 -0.105 0.000 1.094 216 F CA 0.996 58.945 58.000 -0.085 0.000 1.409 216 F CB -0.404 38.616 39.000 0.033 0.000 1.064 216 F HN -0.056 nan 8.300 nan 0.000 0.528 217 R N 0.137 120.672 120.500 0.058 0.000 2.096 217 R HA -0.147 4.205 4.340 0.021 0.000 0.235 217 R C 1.554 177.842 176.300 -0.019 0.000 1.127 217 R CA 1.642 57.758 56.100 0.026 0.000 0.968 217 R CB -0.475 29.828 30.300 0.004 0.000 0.861 217 R HN 0.223 nan 8.270 nan 0.000 0.440 218 D N -0.204 120.136 120.400 -0.100 0.000 2.103 218 D HA -0.085 4.568 4.640 0.021 0.000 0.199 218 D C 1.968 178.170 176.300 -0.164 0.000 0.978 218 D CA 0.874 54.791 54.000 -0.138 0.000 0.829 218 D CB -0.041 40.645 40.800 -0.190 0.000 0.981 218 D HN -0.043 nan 8.370 nan 0.000 0.464 219 V N 0.409 120.160 119.914 -0.273 0.000 2.379 219 V HA -0.115 4.017 4.120 0.021 0.000 0.245 219 V C 2.124 178.198 176.094 -0.034 0.000 1.044 219 V CA 1.645 63.813 62.300 -0.219 0.000 1.036 219 V CB -0.169 31.408 31.823 -0.409 0.000 0.664 219 V HN 0.231 nan 8.190 nan 0.000 0.453 220 V N -3.271 116.678 119.914 0.058 0.000 3.432 220 V HA 0.710 4.843 4.120 0.021 0.000 0.298 220 V C 1.223 177.378 176.094 0.102 0.000 1.464 220 V CA 0.537 62.897 62.300 0.099 0.000 1.046 220 V CB -0.080 31.839 31.823 0.160 0.000 0.887 220 V HN 0.687 nan 8.190 nan 0.000 0.441 221 G N -0.206 108.647 108.800 0.088 0.000 2.143 221 G HA2 -0.302 3.671 3.960 0.021 0.000 0.249 221 G HA3 -0.302 3.671 3.960 0.021 0.000 0.249 221 G C -0.345 174.674 174.900 0.199 0.000 0.981 221 G CA 0.694 45.854 45.100 0.101 0.000 0.665 221 G HN 1.473 nan 8.290 nan 0.000 0.528 222 Y N -0.355 119.972 120.300 0.045 0.000 2.565 222 Y HA 0.600 5.163 4.550 0.021 0.000 0.330 222 Y C -1.102 174.843 175.900 0.074 0.000 1.150 222 Y CA -0.657 57.468 58.100 0.041 0.000 1.055 222 Y CB 1.475 39.943 38.460 0.013 0.000 1.337 222 Y HN 0.590 nan 8.280 nan 0.000 0.457 223 S N 6.123 121.273 115.700 -0.918 0.000 2.647 223 S HA 0.407 4.890 4.470 0.021 0.000 0.300 223 S C 0.307 174.296 174.600 -1.018 0.000 1.129 223 S CA -0.627 57.198 58.200 -0.625 0.000 1.029 223 S CB 0.842 63.920 63.200 -0.202 0.000 1.007 223 S HN 0.857 nan 8.310 nan 0.000 0.484 224 I N 4.335 124.518 120.570 -0.646 0.000 2.439 224 I HA 0.238 4.421 4.170 0.021 0.000 0.251 224 I C 0.901 176.928 176.117 -0.151 0.000 1.139 224 I CA 1.542 62.658 61.300 -0.307 0.000 1.438 224 I CB -0.165 37.808 38.000 -0.045 0.000 1.085 224 I HN 0.957 nan 8.210 nan 0.000 0.427 225 G N -1.100 107.628 108.800 -0.120 0.000 2.576 225 G HA2 -0.021 3.952 3.960 0.021 0.000 0.686 225 G HA3 -0.021 3.952 3.960 0.021 0.000 0.686 225 G C 0.290 175.200 174.900 0.017 0.000 1.242 225 G CA -0.344 44.736 45.100 -0.034 0.000 0.819 225 G HN 0.348 nan 8.290 nan 0.000 0.655 226 A N 0.367 123.227 122.820 0.066 0.000 1.873 226 A HA 0.069 4.402 4.320 0.021 0.000 0.218 226 A C 2.576 180.284 177.584 0.207 0.000 1.193 226 A CA 2.975 55.097 52.037 0.142 0.000 0.629 226 A CB -0.427 18.652 19.000 0.131 0.000 0.826 226 A HN 1.931 nan 8.150 nan 0.000 0.447 227 L N -0.248 121.051 121.223 0.128 0.000 2.072 227 L HA -0.033 4.319 4.340 0.021 0.000 0.205 227 L C 2.438 179.373 176.870 0.107 0.000 1.079 227 L CA 2.513 57.426 54.840 0.122 0.000 0.752 227 L CB -0.528 41.555 42.059 0.040 0.000 0.906 227 L HN 0.274 nan 8.230 nan 0.000 0.436 228 S N -0.303 115.424 115.700 0.045 0.000 2.419 228 S HA -0.138 4.345 4.470 0.021 0.000 0.233 228 S C 1.861 176.436 174.600 -0.043 0.000 1.016 228 S CA 1.423 59.626 58.200 0.005 0.000 0.974 228 S CB -0.502 62.698 63.200 0.001 0.000 0.786 228 S HN 0.488 nan 8.310 nan 0.000 0.492 229 I N 1.473 121.977 120.570 -0.111 0.000 2.546 229 I HA -0.096 4.086 4.170 0.021 0.000 0.255 229 I C 1.626 177.508 176.117 -0.392 0.000 1.163 229 I CA 1.366 62.504 61.300 -0.270 0.000 1.457 229 I CB -0.290 37.479 38.000 -0.386 0.000 1.092 229 I HN 0.213 nan 8.210 nan 0.000 0.434 230 H N -0.558 118.403 119.070 -0.182 0.000 2.403 230 H HA 0.041 4.610 4.556 0.022 0.000 0.298 230 H C 2.305 177.596 175.328 -0.061 0.000 1.059 230 H CA 1.470 57.427 56.048 -0.152 0.000 1.363 230 H CB -0.147 29.542 29.762 -0.121 0.000 1.410 230 H HN 0.202 nan 8.280 nan 0.000 0.528 231 R N 0.539 121.074 120.500 0.059 0.000 2.075 231 R HA -0.113 4.239 4.340 0.021 0.000 0.232 231 R C 1.977 178.319 176.300 0.070 0.000 1.126 231 R CA 1.069 57.205 56.100 0.061 0.000 0.963 231 R CB -0.278 30.042 30.300 0.033 0.000 0.858 231 R HN 0.271 nan 8.270 nan 0.000 0.435 232 L N 0.600 121.834 121.223 0.018 0.000 2.046 232 L HA -0.005 4.347 4.340 0.021 0.000 0.208 232 L C 2.147 179.090 176.870 0.121 0.000 1.077 232 L CA 2.366 57.238 54.840 0.052 0.000 0.747 232 L CB -1.040 41.013 42.059 -0.011 0.000 0.896 232 L HN 0.280 nan 8.230 nan 0.000 0.432 233 G N -0.377 108.435 108.800 0.020 0.000 2.440 233 G HA2 -0.301 3.672 3.960 0.021 0.000 0.218 233 G HA3 -0.301 3.672 3.960 0.021 0.000 0.218 233 G C 1.579 176.521 174.900 0.070 0.000 1.154 233 G CA 0.992 46.105 45.100 0.022 0.000 0.767 233 G HN 0.434 nan 8.290 nan 0.000 0.552 234 L N -0.390 120.886 121.223 0.088 0.000 2.083 234 L HA 0.144 4.496 4.340 0.021 0.000 0.209 234 L C 2.412 179.341 176.870 0.099 0.000 1.083 234 L CA 1.606 56.502 54.840 0.093 0.000 0.752 234 L CB -0.609 41.521 42.059 0.117 0.000 0.899 234 L HN 0.240 nan 8.230 nan 0.000 0.433 235 F N -0.576 119.370 119.950 -0.007 0.000 2.113 235 F HA -0.175 4.365 4.527 0.021 0.000 0.297 235 F C 2.011 177.768 175.800 -0.071 0.000 1.103 235 F CA 1.732 59.713 58.000 -0.031 0.000 1.248 235 F CB -0.158 38.843 39.000 0.002 0.000 0.999 235 F HN 0.037 nan 8.300 nan 0.000 0.475 236 L N 0.048 121.361 121.223 0.151 0.000 2.017 236 L HA -0.192 4.161 4.340 0.021 0.000 0.208 236 L C 2.866 179.697 176.870 -0.065 0.000 1.073 236 L CA 1.228 56.146 54.840 0.131 0.000 0.745 236 L CB -1.360 40.859 42.059 0.268 0.000 0.894 236 L HN 0.251 nan 8.230 nan 0.000 0.432 237 A N -0.362 122.429 122.820 -0.048 0.000 1.865 237 A HA -0.219 4.114 4.320 0.021 0.000 0.217 237 A C 2.514 179.960 177.584 -0.230 0.000 1.191 237 A CA 2.235 54.206 52.037 -0.109 0.000 0.623 237 A CB -0.801 18.161 19.000 -0.063 0.000 0.826 237 A HN 0.379 nan 8.150 nan 0.000 0.444 238 S N 0.241 115.809 115.700 -0.219 0.000 2.370 238 S HA -0.208 4.274 4.470 0.021 0.000 0.226 238 S C 1.689 176.096 174.600 -0.322 0.000 1.033 238 S CA 1.762 59.826 58.200 -0.227 0.000 1.011 238 S CB -0.636 62.463 63.200 -0.168 0.000 0.852 238 S HN 0.755 nan 8.310 nan 0.000 0.457 239 N N 0.796 119.134 118.700 -0.603 0.000 2.520 239 N HA 0.082 4.834 4.740 0.021 0.000 0.185 239 N C 1.407 176.580 175.510 -0.561 0.000 1.068 239 N CA 0.427 52.960 53.050 -0.860 0.000 0.911 239 N CB -0.259 37.073 38.487 -1.926 0.000 0.961 239 N HN 0.381 nan 8.380 nan 0.000 0.446 240 I N -0.118 120.262 120.570 -0.317 0.000 2.163 240 I HA -0.278 3.904 4.170 0.021 0.000 0.243 240 I C 1.216 177.460 176.117 0.212 0.000 1.085 240 I CA 1.147 62.421 61.300 -0.043 0.000 1.347 240 I CB -0.139 37.767 38.000 -0.156 0.000 1.044 240 I HN 0.157 nan 8.210 nan 0.000 0.408 241 F N 0.130 120.072 119.950 -0.013 0.000 2.374 241 F HA 0.099 4.639 4.527 0.021 0.000 0.291 241 F C 2.261 178.133 175.800 0.120 0.000 1.084 241 F CA 0.526 58.569 58.000 0.072 0.000 1.413 241 F CB -1.050 38.017 39.000 0.113 0.000 1.099 241 F HN -0.061 nan 8.300 nan 0.000 0.534 242 L N -0.008 121.355 121.223 0.233 0.000 2.079 242 L HA -0.218 4.135 4.340 0.021 0.000 0.210 242 L C 2.431 179.476 176.870 0.291 0.000 1.081 242 L CA 2.051 57.012 54.840 0.201 0.000 0.752 242 L CB -1.046 41.012 42.059 -0.002 0.000 0.896 242 L HN 0.258 nan 8.230 nan 0.000 0.433 243 T N -4.460 110.193 114.554 0.164 0.000 3.031 243 T HA 0.035 4.397 4.350 0.021 0.000 0.254 243 T C 1.931 176.792 174.700 0.268 0.000 1.060 243 T CA 0.601 62.835 62.100 0.224 0.000 1.135 243 T CB -0.380 68.536 68.868 0.080 0.000 0.896 243 T HN 0.303 nan 8.240 nan 0.000 0.472 244 G N 1.522 110.450 108.800 0.213 0.000 2.422 244 G HA2 0.021 3.993 3.960 0.021 0.000 0.218 244 G HA3 0.021 3.993 3.960 0.021 0.000 0.218 244 G C 1.912 176.916 174.900 0.174 0.000 1.146 244 G CA 0.838 46.044 45.100 0.177 0.000 0.769 244 G HN 0.723 nan 8.290 nan 0.000 0.547 245 A N 0.507 123.439 122.820 0.186 0.000 1.948 245 A HA -0.018 4.315 4.320 0.021 0.000 0.220 245 A C 2.156 179.756 177.584 0.027 0.000 1.177 245 A CA 1.599 53.684 52.037 0.080 0.000 0.636 245 A CB -0.596 18.467 19.000 0.104 0.000 0.815 245 A HN 0.339 nan 8.150 nan 0.000 0.449 246 F N 0.031 120.018 119.950 0.062 0.000 2.146 246 F HA -0.017 4.522 4.527 0.021 0.000 0.298 246 F C 2.645 178.410 175.800 -0.059 0.000 1.096 246 F CA 1.193 59.193 58.000 -0.000 0.000 1.275 246 F CB -0.714 38.249 39.000 -0.060 0.000 1.008 246 F HN 0.296 nan 8.300 nan 0.000 0.480 247 G N -1.036 107.794 108.800 0.050 0.000 2.422 247 G HA2 -0.172 3.800 3.960 0.021 0.000 0.218 247 G HA3 -0.172 3.800 3.960 0.021 0.000 0.218 247 G C 1.669 176.541 174.900 -0.047 0.000 1.140 247 G CA 1.401 46.370 45.100 -0.218 0.000 0.775 247 G HN 0.286 nan 8.290 nan 0.000 0.545 248 T N 1.642 116.293 114.554 0.162 0.000 2.732 248 T HA -0.009 4.353 4.350 0.021 0.000 0.261 248 T C 2.334 177.253 174.700 0.364 0.000 1.040 248 T CA 0.600 62.913 62.100 0.354 0.000 1.145 248 T CB -0.083 68.966 68.868 0.302 0.000 0.866 248 T HN 0.041 nan 8.240 nan 0.000 0.427 249 I N 1.826 122.545 120.570 0.248 0.000 2.335 249 I HA -0.131 4.052 4.170 0.021 0.000 0.251 249 I C 2.783 179.128 176.117 0.381 0.000 1.129 249 I CA 0.997 62.458 61.300 0.268 0.000 1.402 249 I CB -1.368 36.735 38.000 0.172 0.000 1.069 249 I HN 0.195 nan 8.210 nan 0.000 0.424 250 A N -0.189 122.851 122.820 0.365 0.000 2.014 250 A HA -0.042 4.290 4.320 0.021 0.000 0.218 250 A C 1.543 179.400 177.584 0.455 0.000 1.163 250 A CA 0.471 52.797 52.037 0.482 0.000 0.652 250 A CB -0.461 18.745 19.000 0.344 0.000 0.808 250 A HN 0.373 nan 8.150 nan 0.000 0.449 251 S N -0.018 115.909 115.700 0.378 0.000 2.437 251 S HA 0.454 4.937 4.470 0.021 0.000 0.304 251 S C 1.143 175.873 174.600 0.218 0.000 1.167 251 S CA 0.343 58.631 58.200 0.147 0.000 1.106 251 S CB 0.202 63.454 63.200 0.085 0.000 1.099 251 S HN 1.275 nan 8.310 nan 0.000 0.524 252 G N 5.880 114.842 108.800 0.270 0.000 3.597 252 G HA2 -0.181 3.791 3.960 0.021 0.000 0.202 252 G HA3 -0.181 3.791 3.960 0.021 0.000 0.202 252 G C -1.819 173.100 174.900 0.031 0.000 1.702 252 G CA -0.199 45.031 45.100 0.217 0.000 1.354 252 G HN 0.582 nan 8.290 nan 0.000 0.609 253 P HA 0.177 nan 4.420 nan 0.000 0.217 253 P C 1.062 178.017 177.300 -0.574 0.000 1.150 253 P CA 1.331 64.211 63.100 -0.367 0.000 0.832 253 P CB -0.182 31.260 31.700 -0.430 0.000 0.787 254 F N -4.537 115.508 119.950 0.158 0.000 2.746 254 F HA 0.331 4.871 4.527 0.021 0.000 0.320 254 F C 0.418 176.416 175.800 0.331 0.000 1.097 254 F CA -0.365 57.756 58.000 0.203 0.000 1.195 254 F CB 0.476 39.594 39.000 0.196 0.000 1.056 254 F HN -0.049 nan 8.300 nan 0.000 0.562 255 W N 1.103 122.462 121.300 0.099 0.000 3.827 255 W HA 0.217 4.890 4.660 0.021 0.000 0.307 255 W C -0.382 176.134 176.519 -0.006 0.000 1.204 255 W CA -0.413 56.909 57.345 -0.038 0.000 1.250 255 W CB 1.718 30.979 29.460 -0.332 0.000 1.281 255 W HN -0.113 nan 8.180 nan 0.000 0.494 256 T N 0.835 115.099 114.554 -0.484 0.000 3.040 256 T HA 0.365 4.728 4.350 0.021 0.000 0.266 256 T C 0.474 174.895 174.700 -0.465 0.000 1.005 256 T CA -0.132 61.794 62.100 -0.291 0.000 0.906 256 T CB 0.508 69.234 68.868 -0.238 0.000 1.082 256 T HN 0.349 nan 8.240 nan 0.000 0.531 257 R N 0.558 120.491 120.500 -0.944 0.000 2.602 257 R HA 0.673 5.025 4.340 0.021 0.000 0.237 257 R C 0.775 176.992 176.300 -0.139 0.000 1.219 257 R CA -0.774 54.992 56.100 -0.556 0.000 1.121 257 R CB 0.191 30.109 30.300 -0.637 0.000 1.408 257 R HN 0.263 nan 8.270 nan 0.000 0.559 258 G N -0.442 108.401 108.800 0.072 0.000 2.544 258 G HA2 -0.053 3.920 3.960 0.021 0.000 0.242 258 G HA3 -0.053 3.920 3.960 0.021 0.000 0.242 258 G C -0.172 174.993 174.900 0.442 0.000 1.247 258 G CA -0.478 44.757 45.100 0.225 0.000 0.840 258 G HN 0.717 nan 8.290 nan 0.000 0.578 259 W N 1.176 122.765 121.300 0.481 0.000 2.402 259 W HA 0.059 4.732 4.660 0.021 0.000 0.286 259 W C -0.327 176.470 176.519 0.462 0.000 1.221 259 W CA 0.765 58.337 57.345 0.377 0.000 1.257 259 W CB -0.366 29.168 29.460 0.123 0.000 1.120 259 W HN 0.496 nan 8.180 nan 0.000 0.551 260 P HA -0.254 nan 4.420 nan 0.000 0.215 260 P C 1.122 178.769 177.300 0.579 0.000 1.153 260 P CA 1.928 65.267 63.100 0.398 0.000 0.853 260 P CB -0.138 31.412 31.700 -0.251 0.000 0.788 261 E N -1.645 118.844 120.200 0.483 0.000 2.209 261 E HA -0.222 4.140 4.350 0.021 0.000 0.196 261 E C 1.744 178.695 176.600 0.585 0.000 0.993 261 E CA 0.678 57.364 56.400 0.476 0.000 0.819 261 E CB -0.547 29.403 29.700 0.417 0.000 0.745 261 E HN 0.202 nan 8.360 nan 0.000 0.477 262 W N 0.093 121.648 121.300 0.425 0.000 2.325 262 W HA -0.198 4.475 4.660 0.021 0.000 0.299 262 W C 0.810 177.408 176.519 0.131 0.000 1.215 262 W CA 1.438 58.765 57.345 -0.029 0.000 1.244 262 W CB -0.511 28.658 29.460 -0.485 0.000 1.140 262 W HN 0.146 nan 8.180 nan 0.000 0.523 263 W N 0.537 122.064 121.300 0.377 0.000 2.982 263 W HA 0.131 4.804 4.660 0.021 0.000 0.239 263 W C 2.296 178.723 176.519 -0.152 0.000 1.303 263 W CA 0.781 58.151 57.345 0.043 0.000 1.448 263 W CB -0.844 28.719 29.460 0.172 0.000 1.133 263 W HN 0.010 nan 8.180 nan 0.000 0.698 264 G N 1.066 109.954 108.800 0.147 0.000 2.509 264 G HA2 -0.251 3.722 3.960 0.021 0.000 0.218 264 G HA3 -0.251 3.722 3.960 0.021 0.000 0.218 264 G C 1.230 176.168 174.900 0.064 0.000 1.124 264 G CA 0.711 45.891 45.100 0.134 0.000 0.776 264 G HN 0.567 nan 8.290 nan 0.000 0.547 265 W N -0.486 120.774 121.300 -0.067 0.000 2.392 265 W HA -0.030 4.642 4.660 0.021 0.000 0.279 265 W C 1.772 178.361 176.519 0.117 0.000 1.225 265 W CA 0.541 57.829 57.345 -0.096 0.000 1.233 265 W CB -0.730 28.500 29.460 -0.385 0.000 1.122 265 W HN 0.318 nan 8.180 nan 0.000 0.561 266 W N 1.593 122.341 121.300 -0.921 0.000 2.678 266 W HA -0.003 4.670 4.660 0.021 0.000 0.282 266 W C 2.028 178.544 176.519 -0.005 0.000 1.137 266 W CA 0.355 57.270 57.345 -0.717 0.000 1.515 266 W CB -0.861 27.871 29.460 -1.213 0.000 1.101 266 W HN -0.159 nan 8.180 nan 0.000 0.564 267 L N 1.993 123.348 121.223 0.219 0.000 2.083 267 L HA -0.142 4.210 4.340 0.021 0.000 0.209 267 L C 1.264 178.259 176.870 0.208 0.000 1.083 267 L CA 2.131 57.082 54.840 0.185 0.000 0.752 267 L CB -0.878 41.283 42.059 0.170 0.000 0.899 267 L HN -0.186 nan 8.230 nan 0.000 0.433 268 D N -0.435 120.072 120.400 0.179 0.000 2.325 268 D HA 0.156 4.809 4.640 0.021 0.000 0.225 268 D C 0.597 176.976 176.300 0.132 0.000 1.096 268 D CA 0.099 54.194 54.000 0.158 0.000 0.844 268 D CB -0.090 40.783 40.800 0.123 0.000 0.925 268 D HN 0.304 nan 8.370 nan 0.000 0.513 269 I N 3.347 123.990 120.570 0.122 0.000 2.662 269 I HA -0.059 4.124 4.170 0.021 0.000 0.285 269 I C -0.745 175.324 176.117 -0.080 0.000 1.161 269 I CA -1.045 60.191 61.300 -0.106 0.000 1.415 269 I CB 0.853 38.552 38.000 -0.502 0.000 1.385 269 I HN -0.188 nan 8.210 nan 0.000 0.552 270 P HA -0.287 nan 4.420 nan 0.000 0.217 270 P C 1.742 179.083 177.300 0.068 0.000 1.151 270 P CA 1.755 64.870 63.100 0.026 0.000 0.849 270 P CB -0.002 31.703 31.700 0.009 0.000 0.787 271 F N 0.825 120.632 119.950 -0.238 0.000 2.063 271 F HA -0.223 4.317 4.527 0.021 0.000 0.298 271 F C 1.622 177.372 175.800 -0.084 0.000 1.109 271 F CA 1.442 59.300 58.000 -0.236 0.000 1.212 271 F CB -0.265 38.478 39.000 -0.428 0.000 0.973 271 F HN -0.005 nan 8.300 nan 0.000 0.480 272 W N 0.780 121.994 121.300 -0.144 0.000 3.123 272 W HA 0.461 5.133 4.660 0.021 0.000 0.383 272 W C 0.168 176.603 176.519 -0.140 0.000 1.102 272 W CA -1.348 55.833 57.345 -0.273 0.000 1.865 272 W CB -1.635 27.590 29.460 -0.390 0.000 1.111 272 W HN -0.305 nan 8.180 nan 0.000 0.621 273 S N 0.000 115.870 115.700 0.283 0.000 2.498 273 S HA 0.000 4.483 4.470 0.021 0.000 0.327 273 S CA 0.000 58.308 58.200 0.180 0.000 1.107 273 S CB 0.000 63.289 63.200 0.149 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517