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 2c91_1_G DATA FIRST_RESID 4 DATA SEQUENCE LRPATVLGTM EMGRRMDASA SAASVRAFLE RGHSELDTAF MYCDGQSENI DATA SEQUENCE LGGLGLGLGS GDCTVKIATK ANPWEGKSLK PDSIRSQLET SLKRLQCPRV DATA SEQUENCE DLFYLHAPDH STPVEETLCA CHQLHQEGKF VELGLSNYAS WEVAEICTLC DATA SEQUENCE KSNGWILPTV YQGMYNATTR QVEAELLPCL RHFGLRFYAY NPLAGGLLTG DATA SEQUENCE KYKYEDKDGK QPVGRFFGNN WAETYRNRFW KEHHFEAIAL VEKALQTTYG DATA SEQUENCE TNAPRMTSAA LRWMYHHSQL QGTRGDAVIL GMSSLEQLEQ NLAATEEGPL DATA SEQUENCE EPAVVEAFDQ AWNMVAHECP NYFR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.844 54.840 0.006 0.000 0.813 4 L CB 0.000 42.065 42.059 0.011 0.000 0.961 5 R N 3.862 124.361 120.500 -0.002 0.000 2.641 5 R HA 0.558 4.898 4.340 0.000 0.000 0.269 5 R C -2.451 173.874 176.300 0.042 0.000 1.074 5 R CA -1.231 54.863 56.100 -0.010 0.000 1.133 5 R CB -0.132 30.146 30.300 -0.038 0.000 1.029 5 R HN 0.245 nan 8.270 nan 0.000 0.488 6 P HA -0.082 nan 4.420 nan 0.000 0.267 6 P C -0.642 176.727 177.300 0.115 0.000 1.195 6 P CA 0.400 63.515 63.100 0.025 0.000 0.773 6 P CB 0.481 32.102 31.700 -0.132 0.000 0.837 7 A N 2.463 125.313 122.820 0.051 0.000 2.327 7 A HA 0.465 4.785 4.320 0.000 0.000 0.255 7 A C 0.075 177.670 177.584 0.018 0.000 1.099 7 A CA 0.302 52.369 52.037 0.049 0.000 0.801 7 A CB -0.118 18.888 19.000 0.010 0.000 1.062 7 A HN 0.494 nan 8.150 nan 0.000 0.496 8 T N 0.537 115.065 114.554 -0.043 0.000 2.812 8 T HA 0.539 4.889 4.350 0.000 0.000 0.282 8 T C -0.680 174.024 174.700 0.007 0.000 0.990 8 T CA -0.274 61.760 62.100 -0.111 0.000 0.960 8 T CB 1.162 69.757 68.868 -0.453 0.000 0.948 8 T HN 0.474 nan 8.240 nan 0.000 0.438 9 V N 3.707 123.621 119.914 -0.001 0.000 2.715 9 V HA 0.543 4.664 4.120 0.000 0.000 0.310 9 V C -0.575 175.409 176.094 -0.183 0.000 1.054 9 V CA -1.017 61.273 62.300 -0.016 0.000 0.928 9 V CB 2.040 33.771 31.823 -0.152 0.000 1.007 9 V HN 0.687 nan 8.190 nan 0.000 0.437 10 L N 3.639 124.531 121.223 -0.551 0.000 2.264 10 L HA 0.762 5.102 4.340 0.000 0.000 0.289 10 L C 0.630 177.309 176.870 -0.318 0.000 1.044 10 L CA 0.360 54.799 54.840 -0.668 0.000 0.807 10 L CB 0.798 42.099 42.059 -1.263 0.000 1.192 10 L HN 0.770 nan 8.230 nan 0.000 0.425 11 G N 2.103 110.784 108.800 -0.198 0.000 2.390 11 G HA2 0.414 4.374 3.960 0.000 0.000 0.270 11 G HA3 0.414 4.374 3.960 0.000 0.000 0.270 11 G C 0.392 175.211 174.900 -0.135 0.000 1.211 11 G CA 0.281 45.307 45.100 -0.124 0.000 0.842 11 G HN 0.784 nan 8.290 nan 0.000 0.519 12 T N 0.619 115.116 114.554 -0.095 0.000 3.252 12 T HA 0.135 4.485 4.350 0.000 0.000 0.286 12 T C 1.683 176.304 174.700 -0.132 0.000 1.013 12 T CA -0.223 61.831 62.100 -0.076 0.000 0.914 12 T CB 0.027 68.899 68.868 0.007 0.000 1.131 12 T HN 0.423 nan 8.240 nan 0.000 0.529 13 M N 1.048 120.424 119.600 -0.374 0.000 2.213 13 M HA -0.014 4.466 4.480 0.000 0.000 0.263 13 M C 1.275 177.341 176.300 -0.389 0.000 1.062 13 M CA 1.652 56.501 55.300 -0.752 0.000 1.105 13 M CB -0.068 31.966 32.600 -0.943 0.000 1.385 13 M HN 0.137 nan 8.290 nan 0.000 0.417 14 E N 0.298 120.353 120.200 -0.243 0.000 2.479 14 E HA 0.126 4.477 4.350 0.000 0.000 0.193 14 E C 0.086 176.630 176.600 -0.092 0.000 1.049 14 E CA 0.105 56.412 56.400 -0.155 0.000 0.870 14 E CB -0.022 29.601 29.700 -0.130 0.000 0.944 14 E HN 0.592 nan 8.360 nan 0.000 0.492 15 M N 0.259 119.814 119.600 -0.075 0.000 2.220 15 M HA 0.149 4.629 4.480 0.000 0.000 0.343 15 M C 0.967 177.255 176.300 -0.021 0.000 1.470 15 M CA 0.549 55.827 55.300 -0.036 0.000 1.161 15 M CB 0.698 33.285 32.600 -0.021 0.000 1.737 15 M HN 0.205 nan 8.290 nan 0.000 0.464 16 G N 2.428 111.216 108.800 -0.019 0.000 2.195 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 16 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 16 G C 0.566 175.455 174.900 -0.018 0.000 0.990 16 G CA 0.443 45.535 45.100 -0.013 0.000 0.639 16 G HN 0.662 nan 8.290 nan 0.000 0.514 17 R N -0.264 120.217 120.500 -0.031 0.000 1.963 17 R HA 0.494 4.834 4.340 0.000 0.000 0.144 17 R C 2.252 178.536 176.300 -0.027 0.000 2.032 17 R CA 0.494 56.575 56.100 -0.031 0.000 1.626 17 R CB -0.235 30.036 30.300 -0.048 0.000 1.334 17 R HN 0.075 nan 8.270 nan 0.000 0.480 18 R N -0.051 120.428 120.500 -0.036 0.000 2.148 18 R HA 0.155 4.495 4.340 0.000 0.000 0.223 18 R C 0.034 176.322 176.300 -0.021 0.000 1.088 18 R CA 0.991 57.076 56.100 -0.025 0.000 0.985 18 R CB 0.117 30.402 30.300 -0.026 0.000 0.880 18 R HN 0.239 nan 8.270 nan 0.000 0.451 19 M N 2.031 121.615 119.600 -0.027 0.000 2.149 19 M HA 0.153 4.633 4.480 0.000 0.000 0.342 19 M C -0.785 175.506 176.300 -0.014 0.000 1.068 19 M CA -1.031 54.258 55.300 -0.020 0.000 0.991 19 M CB 1.705 34.289 32.600 -0.026 0.000 1.596 19 M HN 0.077 nan 8.290 nan 0.000 0.439 20 D N 2.780 123.176 120.400 -0.008 0.000 2.447 20 D HA 0.264 4.904 4.640 0.000 0.000 0.265 20 D C 0.922 177.221 176.300 -0.002 0.000 1.250 20 D CA -0.421 53.576 54.000 -0.004 0.000 1.046 20 D CB 0.533 41.332 40.800 -0.002 0.000 1.095 20 D HN 0.585 nan 8.370 nan 0.000 0.555 21 A N -0.070 122.750 122.820 0.000 0.000 1.933 21 A HA -0.165 4.156 4.320 0.000 0.000 0.218 21 A C 2.222 179.809 177.584 0.006 0.000 1.175 21 A CA 2.631 54.670 52.037 0.003 0.000 0.628 21 A CB -1.090 17.913 19.000 0.004 0.000 0.814 21 A HN 0.663 nan 8.150 nan 0.000 0.444 22 S N 0.139 115.843 115.700 0.006 0.000 2.357 22 S HA 0.075 4.545 4.470 0.000 0.000 0.221 22 S C 2.156 176.761 174.600 0.009 0.000 1.031 22 S CA 1.256 59.461 58.200 0.008 0.000 0.982 22 S CB -0.782 62.422 63.200 0.007 0.000 0.853 22 S HN 0.903 nan 8.310 nan 0.000 0.458 23 A N 1.807 124.631 122.820 0.006 0.000 1.933 23 A HA 0.002 4.322 4.320 0.000 0.000 0.218 23 A C 2.440 180.028 177.584 0.006 0.000 1.175 23 A CA 1.901 53.941 52.037 0.006 0.000 0.628 23 A CB -1.211 17.789 19.000 0.001 0.000 0.814 23 A HN 0.577 nan 8.150 nan 0.000 0.444 24 S N 0.051 115.753 115.700 0.002 0.000 2.356 24 S HA -0.035 4.435 4.470 0.000 0.000 0.223 24 S C 2.346 176.954 174.600 0.012 0.000 1.032 24 S CA 1.194 59.394 58.200 0.001 0.000 1.005 24 S CB -0.550 62.648 63.200 -0.002 0.000 0.867 24 S HN 0.810 nan 8.310 nan 0.000 0.449 25 A N 1.788 124.618 122.820 0.017 0.000 1.908 25 A HA 0.060 4.380 4.320 0.000 0.000 0.218 25 A C 2.384 179.989 177.584 0.035 0.000 1.181 25 A CA 1.801 53.854 52.037 0.027 0.000 0.627 25 A CB -1.192 17.822 19.000 0.023 0.000 0.818 25 A HN 0.524 nan 8.150 nan 0.000 0.445 26 A N -0.596 122.242 122.820 0.030 0.000 1.940 26 A HA -0.088 4.232 4.320 0.000 0.000 0.219 26 A C 2.447 180.061 177.584 0.050 0.000 1.176 26 A CA 2.164 54.222 52.037 0.035 0.000 0.631 26 A CB -0.820 18.196 19.000 0.026 0.000 0.814 26 A HN 0.466 nan 8.150 nan 0.000 0.446 27 S N -0.553 115.174 115.700 0.045 0.000 2.355 27 S HA -0.111 4.359 4.470 0.000 0.000 0.222 27 S C 1.915 176.575 174.600 0.101 0.000 1.031 27 S CA 1.367 59.600 58.200 0.056 0.000 0.993 27 S CB -0.476 62.735 63.200 0.018 0.000 0.859 27 S HN 0.344 nan 8.310 nan 0.000 0.453 28 V N 2.141 122.104 119.914 0.083 0.000 2.295 28 V HA -0.184 3.936 4.120 0.000 0.000 0.246 28 V C 2.533 178.742 176.094 0.193 0.000 1.049 28 V CA 1.865 64.249 62.300 0.140 0.000 1.024 28 V CB -0.655 31.220 31.823 0.087 0.000 0.648 28 V HN 0.390 nan 8.190 nan 0.000 0.447 29 R N 0.254 120.825 120.500 0.118 0.000 2.096 29 R HA -0.235 4.105 4.340 0.000 0.000 0.240 29 R C 2.305 178.664 176.300 0.097 0.000 1.139 29 R CA 1.999 58.154 56.100 0.092 0.000 0.952 29 R CB -0.521 29.814 30.300 0.058 0.000 0.854 29 R HN 0.491 nan 8.270 nan 0.000 0.436 30 A N 0.334 123.219 122.820 0.109 0.000 1.902 30 A HA -0.204 4.116 4.320 0.000 0.000 0.217 30 A C 2.004 179.677 177.584 0.148 0.000 1.181 30 A CA 1.435 53.534 52.037 0.103 0.000 0.623 30 A CB -0.796 18.265 19.000 0.101 0.000 0.818 30 A HN 0.574 nan 8.150 nan 0.000 0.443 31 F N 0.537 120.523 119.950 0.060 0.000 2.113 31 F HA -0.094 4.433 4.527 0.000 0.000 0.297 31 F C 1.851 177.716 175.800 0.110 0.000 1.103 31 F CA 1.697 59.765 58.000 0.113 0.000 1.248 31 F CB -0.245 38.811 39.000 0.094 0.000 0.999 31 F HN 0.128 nan 8.300 nan 0.000 0.475 32 L N 0.096 121.351 121.223 0.053 0.000 2.093 32 L HA -0.154 4.186 4.340 0.000 0.000 0.208 32 L C 2.547 179.334 176.870 -0.139 0.000 1.085 32 L CA 1.314 56.101 54.840 -0.089 0.000 0.755 32 L CB -0.877 41.214 42.059 0.053 0.000 0.904 32 L HN 0.182 nan 8.230 nan 0.000 0.435 33 E N 0.882 121.039 120.200 -0.072 0.000 2.160 33 E HA -0.209 4.141 4.350 0.000 0.000 0.195 33 E C 1.852 178.362 176.600 -0.150 0.000 0.991 33 E CA 1.029 57.381 56.400 -0.081 0.000 0.810 33 E CB 0.134 29.815 29.700 -0.032 0.000 0.742 33 E HN 0.367 nan 8.360 nan 0.000 0.466 34 R N -0.883 119.484 120.500 -0.222 0.000 2.319 34 R HA 0.044 4.384 4.340 0.000 0.000 0.204 34 R C 1.266 177.209 176.300 -0.596 0.000 0.954 34 R CA 0.702 56.596 56.100 -0.343 0.000 1.066 34 R CB 0.175 30.303 30.300 -0.288 0.000 0.991 34 R HN 0.303 nan 8.270 nan 0.000 0.486 35 G N 1.081 109.583 108.800 -0.497 0.000 2.157 35 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 35 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 35 G C 0.096 174.706 174.900 -0.485 0.000 0.982 35 G CA -0.128 44.718 45.100 -0.424 0.000 0.650 35 G HN 0.380 nan 8.290 nan 0.000 0.527 36 H N 0.270 119.058 119.070 -0.469 0.000 2.509 36 H HA 0.646 5.202 4.556 0.000 0.000 0.359 36 H C 1.380 176.456 175.328 -0.421 0.000 1.253 36 H CA 0.413 56.102 56.048 -0.597 0.000 1.373 36 H CB 1.605 30.585 29.762 -1.303 0.000 1.555 36 H HN 0.498 nan 8.280 nan 0.000 0.586 37 S N -1.202 114.527 115.700 0.049 0.000 2.661 37 S HA 0.125 4.595 4.470 0.000 0.000 0.275 37 S C 0.150 174.949 174.600 0.331 0.000 1.075 37 S CA -0.482 57.831 58.200 0.189 0.000 1.251 37 S CB 0.874 64.136 63.200 0.104 0.000 1.167 37 S HN 0.520 nan 8.310 nan 0.000 0.648 38 E N 1.588 122.036 120.200 0.413 0.000 2.191 38 E HA 0.606 4.957 4.350 0.000 0.000 0.278 38 E C -1.230 175.479 176.600 0.182 0.000 0.972 38 E CA -0.530 56.038 56.400 0.279 0.000 0.804 38 E CB 1.737 31.559 29.700 0.204 0.000 1.110 38 E HN 0.351 nan 8.360 nan 0.000 0.394 39 L N 1.969 123.249 121.223 0.095 0.000 2.346 39 L HA 0.467 4.807 4.340 0.000 0.000 0.274 39 L C -0.608 176.287 176.870 0.041 0.000 1.007 39 L CA -0.925 53.902 54.840 -0.021 0.000 0.818 39 L CB 1.829 43.884 42.059 -0.006 0.000 1.284 39 L HN 0.480 nan 8.230 nan 0.000 0.424 40 D N 0.649 121.055 120.400 0.010 0.000 2.492 40 D HA 0.519 5.159 4.640 0.000 0.000 0.248 40 D C -0.628 175.728 176.300 0.094 0.000 1.101 40 D CA 0.008 54.053 54.000 0.074 0.000 0.840 40 D CB 1.921 42.761 40.800 0.066 0.000 1.209 40 D HN 0.499 nan 8.370 nan 0.000 0.524 41 T N 1.575 116.182 114.554 0.089 0.000 2.645 41 T HA 0.913 5.263 4.350 0.000 0.000 0.273 41 T C -1.662 172.920 174.700 -0.197 0.000 0.960 41 T CA -0.269 61.897 62.100 0.109 0.000 1.051 41 T CB 1.079 70.001 68.868 0.091 0.000 1.366 41 T HN 0.525 nan 8.240 nan 0.000 0.536 42 A N -0.148 122.382 122.820 -0.482 0.000 2.605 42 A HA 0.602 4.923 4.320 0.000 0.000 0.294 42 A C 0.039 177.448 177.584 -0.290 0.000 1.062 42 A CA -0.517 51.164 52.037 -0.593 0.000 0.682 42 A CB 0.275 18.501 19.000 -1.291 0.000 1.278 42 A HN 0.856 nan 8.150 nan 0.000 0.410 43 F N 1.566 121.402 119.950 -0.189 0.000 2.115 43 F HA -0.251 4.276 4.527 0.000 0.000 0.300 43 F C 2.080 177.853 175.800 -0.045 0.000 1.092 43 F CA 2.905 60.865 58.000 -0.066 0.000 1.245 43 F CB 0.095 39.089 39.000 -0.009 0.000 0.995 43 F HN 0.626 nan 8.300 nan 0.000 0.481 44 M N -0.344 119.293 119.600 0.063 0.000 2.159 44 M HA -0.177 4.304 4.480 0.000 0.000 0.263 44 M C -0.167 176.199 176.300 0.109 0.000 1.063 44 M CA 1.085 56.468 55.300 0.139 0.000 1.110 44 M CB -0.539 32.261 32.600 0.333 0.000 1.374 44 M HN -0.021 nan 8.290 nan 0.000 0.411 45 Y N 1.212 121.524 120.300 0.020 0.000 2.605 45 Y HA 0.063 4.613 4.550 0.000 0.000 0.336 45 Y C 1.317 177.180 175.900 -0.061 0.000 1.111 45 Y CA -0.766 57.315 58.100 -0.032 0.000 1.422 45 Y CB -1.050 37.384 38.460 -0.044 0.000 1.193 45 Y HN 0.364 nan 8.280 nan 0.000 0.526 46 C N 2.568 121.934 119.300 0.110 0.000 4.350 46 C HA -0.248 4.212 4.460 0.000 0.000 0.302 46 C C 0.782 175.771 174.990 -0.002 0.000 1.390 46 C CA 0.547 59.586 59.018 0.034 0.000 2.016 46 C CB -2.648 25.102 27.740 0.016 0.000 1.271 46 C HN 1.050 nan 8.230 nan 0.000 0.760 47 D N -1.023 119.367 120.400 -0.018 0.000 2.837 47 D HA -0.065 4.575 4.640 0.000 0.000 0.230 47 D C 1.169 177.380 176.300 -0.148 0.000 1.152 47 D CA 2.742 56.697 54.000 -0.076 0.000 0.736 47 D CB -1.148 39.633 40.800 -0.031 0.000 1.084 47 D HN 2.186 nan 8.370 nan 0.000 0.429 48 G N -1.376 107.316 108.800 -0.179 0.000 2.175 48 G HA2 -0.361 3.599 3.960 0.000 0.000 0.244 48 G HA3 -0.361 3.599 3.960 0.000 0.000 0.244 48 G C 0.932 175.783 174.900 -0.080 0.000 0.982 48 G CA 0.607 45.594 45.100 -0.189 0.000 0.641 48 G HN 0.427 nan 8.290 nan 0.000 0.527 49 Q N 0.640 120.415 119.800 -0.041 0.000 2.230 49 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 49 Q C 2.618 178.618 176.000 0.001 0.000 0.963 49 Q CA 1.544 57.337 55.803 -0.017 0.000 0.866 49 Q CB -0.350 28.381 28.738 -0.012 0.000 0.931 49 Q HN 0.637 nan 8.270 nan 0.000 0.452 50 S N 0.969 116.683 115.700 0.024 0.000 2.356 50 S HA -0.170 4.300 4.470 0.000 0.000 0.223 50 S C 1.713 176.334 174.600 0.035 0.000 1.032 50 S CA 1.284 59.513 58.200 0.047 0.000 1.005 50 S CB 0.076 63.354 63.200 0.130 0.000 0.867 50 S HN 0.375 nan 8.310 nan 0.000 0.449 51 E N 0.631 120.844 120.200 0.021 0.000 2.077 51 E HA -0.124 4.226 4.350 0.000 0.000 0.193 51 E C 2.074 178.679 176.600 0.008 0.000 0.989 51 E CA 1.376 57.785 56.400 0.014 0.000 0.800 51 E CB -0.269 29.430 29.700 -0.001 0.000 0.746 51 E HN 0.641 nan 8.360 nan 0.000 0.452 52 N N 0.463 119.161 118.700 -0.003 0.000 2.084 52 N HA -0.144 4.596 4.740 0.000 0.000 0.190 52 N C 1.895 177.408 175.510 0.005 0.000 1.030 52 N CA 0.906 53.955 53.050 -0.002 0.000 0.849 52 N CB -0.034 38.447 38.487 -0.010 0.000 1.012 52 N HN 0.056 nan 8.380 nan 0.000 0.423 53 I N 0.957 121.530 120.570 0.006 0.000 2.118 53 I HA -0.309 3.861 4.170 0.000 0.000 0.241 53 I C 1.940 178.065 176.117 0.013 0.000 1.070 53 I CA 1.181 62.486 61.300 0.008 0.000 1.327 53 I CB -0.293 37.710 38.000 0.006 0.000 1.034 53 I HN 0.195 nan 8.210 nan 0.000 0.405 54 L N 0.208 121.442 121.223 0.017 0.000 2.083 54 L HA -0.156 4.184 4.340 0.000 0.000 0.209 54 L C 2.621 179.506 176.870 0.024 0.000 1.083 54 L CA 1.530 56.383 54.840 0.022 0.000 0.752 54 L CB -1.086 40.989 42.059 0.027 0.000 0.899 54 L HN 0.340 nan 8.230 nan 0.000 0.433 55 G N -0.576 108.237 108.800 0.021 0.000 2.443 55 G HA2 -0.159 3.802 3.960 0.000 0.000 0.219 55 G HA3 -0.159 3.802 3.960 0.000 0.000 0.219 55 G C 1.489 176.400 174.900 0.018 0.000 1.131 55 G CA 0.652 45.764 45.100 0.020 0.000 0.775 55 G HN 0.500 nan 8.290 nan 0.000 0.547 56 G N 0.202 109.012 108.800 0.016 0.000 2.813 56 G HA2 0.110 4.070 3.960 0.000 0.000 0.209 56 G HA3 0.110 4.070 3.960 0.000 0.000 0.209 56 G C 1.445 176.355 174.900 0.016 0.000 1.150 56 G CA -0.194 44.914 45.100 0.014 0.000 0.785 56 G HN 0.412 nan 8.290 nan 0.000 0.535 57 L N 0.406 121.641 121.223 0.021 0.000 2.610 57 L HA 0.175 4.515 4.340 0.000 0.000 0.232 57 L C 1.887 178.772 176.870 0.026 0.000 1.149 57 L CA 0.401 55.256 54.840 0.024 0.000 0.872 57 L CB -0.213 41.864 42.059 0.030 0.000 0.992 57 L HN 0.319 nan 8.230 nan 0.000 0.447 58 G N 0.894 109.708 108.800 0.023 0.000 2.295 58 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 58 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 58 G C 0.493 175.409 174.900 0.027 0.000 1.055 58 G CA 0.245 45.358 45.100 0.022 0.000 0.922 58 G HN 0.404 nan 8.290 nan 0.000 0.503 59 L N -0.232 121.011 121.223 0.032 0.000 2.592 59 L HA 0.421 4.761 4.340 0.000 0.000 0.227 59 L C 2.046 178.937 176.870 0.036 0.000 1.127 59 L CA 0.371 55.235 54.840 0.039 0.000 0.884 59 L CB -0.006 42.084 42.059 0.052 0.000 1.065 59 L HN 0.904 nan 8.230 nan 0.000 0.457 60 G N 1.547 110.364 108.800 0.029 0.000 2.366 60 G HA2 -0.279 3.682 3.960 0.000 0.000 0.299 60 G HA3 -0.279 3.682 3.960 0.000 0.000 0.299 60 G C 0.148 175.066 174.900 0.030 0.000 1.020 60 G CA -0.105 45.010 45.100 0.025 0.000 1.026 60 G HN 0.256 nan 8.290 nan 0.000 0.512 61 L N -0.619 120.625 121.223 0.034 0.000 2.456 61 L HA 0.398 4.738 4.340 0.000 0.000 0.272 61 L C 1.908 178.798 176.870 0.034 0.000 1.189 61 L CA 1.013 55.877 54.840 0.040 0.000 0.846 61 L CB 0.607 42.693 42.059 0.045 0.000 1.111 61 L HN 1.056 nan 8.230 nan 0.000 0.475 62 G N 1.663 110.486 108.800 0.038 0.000 2.196 62 G HA2 -0.324 3.636 3.960 0.000 0.000 0.268 62 G HA3 -0.324 3.636 3.960 0.000 0.000 0.268 62 G C 0.474 175.386 174.900 0.019 0.000 0.975 62 G CA 0.573 45.692 45.100 0.031 0.000 0.648 62 G HN 0.776 nan 8.290 nan 0.000 0.538 63 S N 0.440 116.151 115.700 0.019 0.000 3.548 63 S HA 0.581 5.051 4.470 0.000 0.000 0.195 63 S C 1.073 175.681 174.600 0.014 0.000 1.432 63 S CA 0.477 58.684 58.200 0.012 0.000 1.087 63 S CB 0.468 63.675 63.200 0.012 0.000 1.337 63 S HN 1.783 nan 8.310 nan 0.000 0.505 64 G N 1.658 110.467 108.800 0.015 0.000 2.227 64 G HA2 0.148 4.108 3.960 0.000 0.000 0.250 64 G HA3 0.148 4.108 3.960 0.000 0.000 0.250 64 G C 0.283 175.190 174.900 0.011 0.000 0.910 64 G CA 0.405 45.514 45.100 0.015 0.000 0.922 64 G HN 0.708 nan 8.290 nan 0.000 0.385 65 D N -1.176 119.232 120.400 0.014 0.000 3.128 65 D HA -0.163 4.477 4.640 0.000 0.000 0.208 65 D C -0.210 176.100 176.300 0.017 0.000 1.003 65 D CA 0.816 54.824 54.000 0.012 0.000 0.956 65 D CB -1.467 39.338 40.800 0.009 0.000 1.051 65 D HN 0.713 nan 8.370 nan 0.000 0.452 66 C N 0.667 119.981 119.300 0.023 0.000 2.607 66 C HA 0.540 5.000 4.460 0.000 0.000 0.350 66 C C 1.800 176.812 174.990 0.037 0.000 1.101 66 C CA 0.414 59.450 59.018 0.030 0.000 1.282 66 C CB 1.094 28.853 27.740 0.033 0.000 1.825 66 C HN 0.406 nan 8.230 nan 0.000 0.460 67 T N 2.832 117.410 114.554 0.039 0.000 2.976 67 T HA 0.089 4.440 4.350 0.000 0.000 0.257 67 T C 0.565 175.303 174.700 0.063 0.000 1.051 67 T CA 0.956 63.081 62.100 0.042 0.000 1.141 67 T CB -0.060 68.825 68.868 0.029 0.000 0.881 67 T HN 0.577 nan 8.240 nan 0.000 0.461 68 V N 3.560 123.518 119.914 0.074 0.000 2.530 68 V HA 0.396 4.516 4.120 0.000 0.000 0.282 68 V C -0.066 176.088 176.094 0.100 0.000 1.048 68 V CA -0.617 61.745 62.300 0.104 0.000 0.997 68 V CB 1.063 32.949 31.823 0.105 0.000 0.987 68 V HN 0.323 nan 8.190 nan 0.000 0.477 69 K N 4.262 124.736 120.400 0.122 0.000 2.182 69 K HA 0.613 4.933 4.320 0.000 0.000 0.262 69 K C -0.780 175.891 176.600 0.119 0.000 0.957 69 K CA -0.770 55.586 56.287 0.115 0.000 0.842 69 K CB 2.492 35.068 32.500 0.127 0.000 1.099 69 K HN 0.526 nan 8.250 nan 0.000 0.438 70 I N 1.182 121.814 120.570 0.103 0.000 2.474 70 I HA 0.476 4.646 4.170 0.000 0.000 0.294 70 I C -1.126 175.056 176.117 0.108 0.000 1.005 70 I CA -0.591 60.768 61.300 0.099 0.000 1.113 70 I CB 1.692 39.741 38.000 0.082 0.000 1.289 70 I HN 0.687 nan 8.210 nan 0.000 0.436 71 A N 4.813 127.709 122.820 0.126 0.000 2.342 71 A HA 0.843 5.163 4.320 0.000 0.000 0.323 71 A C -0.365 177.304 177.584 0.142 0.000 1.125 71 A CA -0.376 51.750 52.037 0.148 0.000 0.785 71 A CB 1.381 20.534 19.000 0.255 0.000 1.221 71 A HN 0.719 nan 8.150 nan 0.000 0.463 72 T N 0.554 115.202 114.554 0.156 0.000 2.742 72 T HA 0.743 5.093 4.350 0.000 0.000 0.282 72 T C -1.300 173.465 174.700 0.107 0.000 1.025 72 T CA -0.570 61.595 62.100 0.109 0.000 1.020 72 T CB 1.023 69.961 68.868 0.117 0.000 1.317 72 T HN 0.694 nan 8.240 nan 0.000 0.538 73 K N 0.310 120.700 120.400 -0.015 0.000 2.546 73 K HA 0.725 5.045 4.320 0.000 0.000 0.264 73 K C -1.495 175.060 176.600 -0.074 0.000 0.937 73 K CA -1.029 55.138 56.287 -0.200 0.000 0.833 73 K CB 2.170 34.378 32.500 -0.486 0.000 1.378 73 K HN 0.648 nan 8.250 nan 0.000 0.432 74 A N 1.821 124.507 122.820 -0.224 0.000 2.324 74 A HA 0.604 4.924 4.320 0.000 0.000 0.330 74 A C -0.727 176.698 177.584 -0.266 0.000 1.165 74 A CA -0.626 51.308 52.037 -0.172 0.000 0.813 74 A CB 0.258 19.211 19.000 -0.078 0.000 1.197 74 A HN 0.904 nan 8.150 nan 0.000 0.484 75 N N 1.187 119.688 118.700 -0.332 0.000 2.312 75 N HA 0.683 5.423 4.740 0.000 0.000 0.296 75 N C -2.628 172.569 175.510 -0.521 0.000 1.193 75 N CA -1.695 50.985 53.050 -0.617 0.000 0.773 75 N CB 2.198 40.067 38.487 -1.030 0.000 1.435 75 N HN 0.146 nan 8.380 nan 0.000 0.484 76 P HA 0.114 nan 4.420 nan 0.000 0.255 76 P C -0.483 176.733 177.300 -0.140 0.000 1.248 76 P CA 0.159 63.054 63.100 -0.342 0.000 0.807 76 P CB 0.141 31.649 31.700 -0.320 0.000 1.150 77 W N 1.263 122.543 121.300 -0.032 0.000 2.093 77 W HA 0.143 4.803 4.660 0.000 0.000 0.352 77 W C 1.116 177.644 176.519 0.014 0.000 1.294 77 W CA -0.200 57.142 57.345 -0.006 0.000 1.290 77 W CB -0.683 28.788 29.460 0.019 0.000 1.149 77 W HN 0.135 nan 8.180 nan 0.000 0.606 78 E N -0.253 120.103 120.200 0.260 0.000 2.440 78 E HA -0.211 4.139 4.350 0.000 0.000 0.246 78 E C 0.931 177.597 176.600 0.110 0.000 1.165 78 E CA 0.695 57.185 56.400 0.151 0.000 0.726 78 E CB -1.335 28.461 29.700 0.159 0.000 1.271 78 E HN 0.907 nan 8.360 nan 0.000 0.397 79 G N -0.584 108.271 108.800 0.092 0.000 2.175 79 G HA2 -0.385 3.575 3.960 0.000 0.000 0.244 79 G HA3 -0.385 3.575 3.960 0.000 0.000 0.244 79 G C 0.791 175.710 174.900 0.032 0.000 0.982 79 G CA 0.637 45.770 45.100 0.054 0.000 0.641 79 G HN 0.353 nan 8.290 nan 0.000 0.527 80 K N 0.710 121.127 120.400 0.028 0.000 2.116 80 K HA 0.296 4.616 4.320 0.000 0.000 0.203 80 K C 1.599 178.165 176.600 -0.055 0.000 1.052 80 K CA 1.062 57.336 56.287 -0.021 0.000 0.952 80 K CB -0.156 32.313 32.500 -0.051 0.000 0.729 80 K HN 1.647 nan 8.250 nan 0.000 0.446 81 S N -0.591 115.070 115.700 -0.065 0.000 3.799 81 S HA -0.208 4.262 4.470 0.000 0.000 0.726 81 S C 0.122 174.649 174.600 -0.123 0.000 1.480 81 S CA -0.026 58.124 58.200 -0.083 0.000 1.488 81 S CB -0.952 62.218 63.200 -0.050 0.000 0.408 81 S HN 0.219 nan 8.310 nan 0.000 0.868 82 L N 0.366 121.519 121.223 -0.117 0.000 2.848 82 L HA 0.241 4.581 4.340 0.000 0.000 0.240 82 L C 0.997 177.822 176.870 -0.075 0.000 1.232 82 L CA -0.554 54.219 54.840 -0.112 0.000 1.031 82 L CB -0.244 41.744 42.059 -0.119 0.000 1.338 82 L HN 0.461 nan 8.230 nan 0.000 0.509 83 K N 0.861 121.223 120.400 -0.063 0.000 2.440 83 K HA 0.017 4.337 4.320 0.000 0.000 0.270 83 K C -1.396 175.173 176.600 -0.051 0.000 0.980 83 K CA -1.096 55.162 56.287 -0.048 0.000 0.953 83 K CB 0.500 32.978 32.500 -0.035 0.000 0.925 83 K HN -0.197 nan 8.250 nan 0.000 0.497 84 P HA -0.205 nan 4.420 nan 0.000 0.216 84 P C 0.490 177.765 177.300 -0.042 0.000 1.157 84 P CA 1.486 64.559 63.100 -0.046 0.000 0.880 84 P CB 0.240 31.913 31.700 -0.045 0.000 0.791 85 D N -1.636 118.740 120.400 -0.040 0.000 2.144 85 D HA -0.108 4.532 4.640 0.000 0.000 0.200 85 D C 2.127 178.395 176.300 -0.054 0.000 0.978 85 D CA 1.194 55.170 54.000 -0.040 0.000 0.833 85 D CB -0.804 39.977 40.800 -0.031 0.000 0.961 85 D HN 0.089 nan 8.370 nan 0.000 0.470 86 S N 0.271 115.932 115.700 -0.065 0.000 2.345 86 S HA -0.117 4.353 4.470 0.000 0.000 0.220 86 S C 2.207 176.735 174.600 -0.120 0.000 1.031 86 S CA 1.190 59.332 58.200 -0.098 0.000 0.996 86 S CB -0.320 62.820 63.200 -0.100 0.000 0.882 86 S HN 0.400 nan 8.310 nan 0.000 0.445 87 I N 0.254 120.778 120.570 -0.077 0.000 2.226 87 I HA -0.107 4.063 4.170 0.000 0.000 0.245 87 I C 2.519 178.617 176.117 -0.032 0.000 1.100 87 I CA 1.794 63.085 61.300 -0.015 0.000 1.374 87 I CB -0.577 37.473 38.000 0.084 0.000 1.057 87 I HN 0.230 nan 8.210 nan 0.000 0.413 88 R N 1.215 121.682 120.500 -0.054 0.000 2.083 88 R HA -0.196 4.144 4.340 0.000 0.000 0.237 88 R C 2.540 178.790 176.300 -0.084 0.000 1.137 88 R CA 2.031 58.086 56.100 -0.076 0.000 0.951 88 R CB -0.436 29.829 30.300 -0.059 0.000 0.851 88 R HN 0.498 nan 8.270 nan 0.000 0.434 89 S N 0.006 115.656 115.700 -0.082 0.000 2.359 89 S HA -0.196 4.274 4.470 0.000 0.000 0.224 89 S C 1.913 176.460 174.600 -0.088 0.000 1.035 89 S CA 1.554 59.712 58.200 -0.070 0.000 1.018 89 S CB -0.112 63.044 63.200 -0.075 0.000 0.876 89 S HN 0.493 nan 8.310 nan 0.000 0.448 90 Q N -0.085 119.581 119.800 -0.223 0.000 2.020 90 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 90 Q C 2.256 178.223 176.000 -0.054 0.000 0.982 90 Q CA 1.545 57.115 55.803 -0.388 0.000 0.838 90 Q CB -0.395 27.913 28.738 -0.717 0.000 0.899 90 Q HN 0.462 nan 8.270 nan 0.000 0.423 91 L N 1.373 122.542 121.223 -0.089 0.000 2.017 91 L HA -0.189 4.151 4.340 0.000 0.000 0.208 91 L C 1.890 178.711 176.870 -0.080 0.000 1.073 91 L CA 1.894 56.636 54.840 -0.164 0.000 0.745 91 L CB -0.458 41.281 42.059 -0.534 0.000 0.894 91 L HN 0.155 nan 8.230 nan 0.000 0.432 92 E N -1.316 118.843 120.200 -0.068 0.000 2.110 92 E HA -0.199 4.151 4.350 0.000 0.000 0.193 92 E C 1.921 178.536 176.600 0.024 0.000 0.988 92 E CA 1.752 58.133 56.400 -0.030 0.000 0.804 92 E CB -0.113 29.565 29.700 -0.035 0.000 0.745 92 E HN 0.560 nan 8.360 nan 0.000 0.458 93 T N 0.120 114.720 114.554 0.076 0.000 2.708 93 T HA -0.148 4.202 4.350 0.000 0.000 0.266 93 T C 2.103 176.884 174.700 0.134 0.000 1.037 93 T CA 1.331 63.515 62.100 0.141 0.000 1.146 93 T CB -0.255 68.794 68.868 0.303 0.000 0.865 93 T HN 0.044 nan 8.240 nan 0.000 0.435 94 S N 1.247 117.054 115.700 0.178 0.000 2.359 94 S HA -0.029 4.441 4.470 0.000 0.000 0.224 94 S C 2.047 176.686 174.600 0.064 0.000 1.035 94 S CA 0.985 59.267 58.200 0.136 0.000 1.018 94 S CB -0.569 62.731 63.200 0.168 0.000 0.876 94 S HN 0.357 nan 8.310 nan 0.000 0.448 95 L N 1.188 122.433 121.223 0.037 0.000 2.079 95 L HA -0.191 4.149 4.340 0.000 0.000 0.210 95 L C 2.555 179.436 176.870 0.018 0.000 1.081 95 L CA 1.459 56.309 54.840 0.016 0.000 0.752 95 L CB -0.493 41.561 42.059 -0.008 0.000 0.896 95 L HN 0.327 nan 8.230 nan 0.000 0.433 96 K N 0.527 120.941 120.400 0.022 0.000 2.026 96 K HA -0.182 4.138 4.320 0.000 0.000 0.208 96 K C 2.280 178.891 176.600 0.018 0.000 1.048 96 K CA 1.345 57.643 56.287 0.018 0.000 0.929 96 K CB 0.033 32.546 32.500 0.022 0.000 0.713 96 K HN 0.187 nan 8.250 nan 0.000 0.439 97 R N 0.316 120.830 120.500 0.023 0.000 2.092 97 R HA -0.021 4.319 4.340 0.000 0.000 0.231 97 R C 2.234 178.543 176.300 0.016 0.000 1.119 97 R CA 1.132 57.240 56.100 0.014 0.000 0.970 97 R CB -0.222 30.080 30.300 0.004 0.000 0.864 97 R HN 0.210 nan 8.270 nan 0.000 0.440 98 L N 1.103 122.340 121.223 0.024 0.000 2.551 98 L HA -0.044 4.296 4.340 0.000 0.000 0.228 98 L C 0.182 177.066 176.870 0.022 0.000 1.153 98 L CA 0.405 55.260 54.840 0.026 0.000 0.851 98 L CB -0.326 41.754 42.059 0.035 0.000 0.959 98 L HN 0.276 nan 8.230 nan 0.000 0.451 99 Q N -0.257 119.553 119.800 0.017 0.000 2.451 99 Q HA -0.230 4.110 4.340 0.000 0.000 0.305 99 Q C -0.337 175.672 176.000 0.014 0.000 1.345 99 Q CA 0.607 56.418 55.803 0.014 0.000 0.854 99 Q CB -2.176 26.570 28.738 0.013 0.000 1.162 99 Q HN 0.691 nan 8.270 nan 0.000 0.440 100 C N -3.947 115.361 119.300 0.013 0.000 2.994 100 C HA 0.698 5.158 4.460 0.000 0.000 0.305 100 C C -1.757 173.235 174.990 0.003 0.000 1.251 100 C CA -1.490 57.535 59.018 0.012 0.000 1.478 100 C CB 1.836 29.589 27.740 0.021 0.000 1.922 100 C HN 0.155 nan 8.230 nan 0.000 0.472 101 P HA 0.091 nan 4.420 nan 0.000 0.231 101 P C -0.082 177.205 177.300 -0.020 0.000 1.168 101 P CA 0.910 64.001 63.100 -0.015 0.000 0.779 101 P CB 0.131 31.820 31.700 -0.019 0.000 0.844 102 R N -1.641 118.857 120.500 -0.004 0.000 2.739 102 R HA 0.498 4.838 4.340 0.000 0.000 0.266 102 R C -1.207 175.118 176.300 0.041 0.000 1.044 102 R CA -1.019 55.085 56.100 0.006 0.000 0.885 102 R CB 0.624 30.917 30.300 -0.011 0.000 1.260 102 R HN -0.191 nan 8.270 nan 0.000 0.477 103 V N -0.964 118.996 119.914 0.076 0.000 2.713 103 V HA 0.434 4.554 4.120 0.000 0.000 0.307 103 V C 0.157 176.332 176.094 0.134 0.000 1.052 103 V CA -0.527 61.833 62.300 0.101 0.000 0.967 103 V CB 1.873 33.763 31.823 0.112 0.000 1.019 103 V HN 0.897 nan 8.190 nan 0.000 0.459 104 D N 0.959 121.425 120.400 0.111 0.000 2.234 104 D HA 0.094 4.734 4.640 0.000 0.000 0.205 104 D C 0.091 176.453 176.300 0.103 0.000 0.962 104 D CA 1.355 55.419 54.000 0.108 0.000 0.855 104 D CB 0.642 41.496 40.800 0.091 0.000 0.951 104 D HN 0.401 nan 8.370 nan 0.000 0.500 105 L N 0.148 121.410 121.223 0.064 0.000 2.470 105 L HA 0.386 4.726 4.340 0.000 0.000 0.268 105 L C -1.948 174.869 176.870 -0.090 0.000 0.964 105 L CA -0.872 53.918 54.840 -0.083 0.000 0.839 105 L CB 2.142 44.093 42.059 -0.180 0.000 1.276 105 L HN -0.266 nan 8.230 nan 0.000 0.403 106 F N 5.207 124.867 119.950 -0.483 0.000 2.460 106 F HA 0.622 5.149 4.527 0.000 0.000 0.341 106 F C -1.543 173.923 175.800 -0.557 0.000 1.130 106 F CA -0.649 57.028 58.000 -0.538 0.000 0.962 106 F CB 1.023 39.477 39.000 -0.910 0.000 1.171 106 F HN 0.428 nan 8.300 nan 0.000 0.436 107 Y N 5.294 125.086 120.300 -0.847 0.000 2.387 107 Y HA 0.520 5.071 4.550 0.000 0.000 0.330 107 Y C -0.187 175.143 175.900 -0.949 0.000 1.133 107 Y CA -1.020 56.611 58.100 -0.780 0.000 1.152 107 Y CB 1.413 39.560 38.460 -0.522 0.000 1.215 107 Y HN 0.358 nan 8.280 nan 0.000 0.466 108 L N 3.187 124.131 121.223 -0.465 0.000 2.315 108 L HA 0.144 4.484 4.340 0.000 0.000 0.283 108 L C 1.199 177.996 176.870 -0.122 0.000 1.089 108 L CA 0.075 54.739 54.840 -0.294 0.000 0.833 108 L CB 0.332 42.298 42.059 -0.155 0.000 1.170 108 L HN 0.872 nan 8.230 nan 0.000 0.442 109 H N 3.152 122.023 119.070 -0.332 0.000 2.395 109 H HA 0.169 4.725 4.556 0.000 0.000 0.299 109 H C 0.550 175.695 175.328 -0.305 0.000 1.070 109 H CA 0.713 56.539 56.048 -0.370 0.000 1.356 109 H CB 0.526 29.987 29.762 -0.501 0.000 1.401 109 H HN 0.748 nan 8.280 nan 0.000 0.524 110 A N -0.134 122.548 122.820 -0.229 0.000 2.604 110 A HA 0.424 4.744 4.320 0.000 0.000 0.295 110 A C -2.774 174.485 177.584 -0.542 0.000 1.067 110 A CA -1.475 50.375 52.037 -0.312 0.000 0.683 110 A CB 1.085 19.984 19.000 -0.168 0.000 1.281 110 A HN 0.008 nan 8.150 nan 0.000 0.407 111 P HA 0.270 nan 4.420 nan 0.000 0.269 111 P C -1.083 175.824 177.300 -0.656 0.000 1.209 111 P CA 0.351 62.835 63.100 -1.025 0.000 0.776 111 P CB 0.533 31.464 31.700 -1.282 0.000 0.876 112 D N 1.008 121.131 120.400 -0.463 0.000 2.472 112 D HA 0.085 4.725 4.640 0.000 0.000 0.234 112 D C 0.547 176.712 176.300 -0.225 0.000 1.088 112 D CA -0.271 53.554 54.000 -0.291 0.000 0.882 112 D CB 0.013 40.711 40.800 -0.171 0.000 1.037 112 D HN 0.330 nan 8.370 nan 0.000 0.520 113 H N 1.572 120.625 119.070 -0.029 0.000 2.555 113 H HA 0.067 4.623 4.556 0.000 0.000 0.269 113 H C 1.007 176.347 175.328 0.021 0.000 0.988 113 H CA 0.383 56.434 56.048 0.005 0.000 1.178 113 H CB 0.462 30.235 29.762 0.017 0.000 1.373 113 H HN 0.261 nan 8.280 nan 0.000 0.588 114 S N -0.239 115.515 115.700 0.091 0.000 2.535 114 S HA 0.046 4.516 4.470 0.000 0.000 0.214 114 S C 0.699 175.323 174.600 0.040 0.000 0.980 114 S CA 0.083 58.322 58.200 0.064 0.000 0.907 114 S CB 0.543 63.769 63.200 0.043 0.000 0.790 114 S HN 0.183 nan 8.310 nan 0.000 0.510 115 T N 4.131 118.700 114.554 0.024 0.000 2.786 115 T HA 0.387 4.737 4.350 0.000 0.000 0.283 115 T C -2.876 171.844 174.700 0.033 0.000 0.992 115 T CA -1.539 60.570 62.100 0.015 0.000 0.954 115 T CB 1.555 70.415 68.868 -0.015 0.000 0.934 115 T HN -0.121 nan 8.240 nan 0.000 0.440 116 P HA 0.028 nan 4.420 nan 0.000 0.261 116 P C 1.082 178.413 177.300 0.052 0.000 1.183 116 P CA -0.051 63.086 63.100 0.062 0.000 0.761 116 P CB 0.581 32.318 31.700 0.061 0.000 0.785 117 V N 3.459 123.417 119.914 0.072 0.000 2.594 117 V HA -0.262 3.858 4.120 0.000 0.000 0.253 117 V C 1.582 177.700 176.094 0.039 0.000 1.069 117 V CA 2.058 64.391 62.300 0.056 0.000 1.082 117 V CB -0.742 31.129 31.823 0.081 0.000 0.680 117 V HN 0.495 nan 8.190 nan 0.000 0.469 118 E N 0.196 120.453 120.200 0.094 0.000 2.118 118 E HA -0.223 4.127 4.350 0.000 0.000 0.195 118 E C 2.062 178.636 176.600 -0.042 0.000 0.992 118 E CA 1.693 58.184 56.400 0.153 0.000 0.804 118 E CB -0.323 29.534 29.700 0.262 0.000 0.741 118 E HN 0.720 nan 8.360 nan 0.000 0.458 119 E N 0.151 120.337 120.200 -0.023 0.000 2.038 119 E HA -0.166 4.184 4.350 0.000 0.000 0.195 119 E C 2.083 178.600 176.600 -0.138 0.000 1.000 119 E CA 1.705 58.065 56.400 -0.066 0.000 0.803 119 E CB -0.260 29.425 29.700 -0.024 0.000 0.750 119 E HN 0.230 nan 8.360 nan 0.000 0.448 120 T N 1.900 116.390 114.554 -0.108 0.000 2.684 120 T HA -0.149 4.201 4.350 0.000 0.000 0.267 120 T C 2.024 176.608 174.700 -0.194 0.000 1.036 120 T CA 0.952 62.983 62.100 -0.116 0.000 1.148 120 T CB -0.265 68.557 68.868 -0.077 0.000 0.863 120 T HN 0.076 nan 8.240 nan 0.000 0.436 121 L N 0.436 121.497 121.223 -0.269 0.000 2.046 121 L HA -0.117 4.223 4.340 0.000 0.000 0.208 121 L C 3.029 179.398 176.870 -0.836 0.000 1.077 121 L CA 0.934 55.534 54.840 -0.401 0.000 0.747 121 L CB -0.731 41.170 42.059 -0.263 0.000 0.896 121 L HN 0.441 nan 8.230 nan 0.000 0.432 122 C N 0.234 118.817 119.300 -1.195 0.000 2.413 122 C HA -0.210 4.250 4.460 0.000 0.000 0.276 122 C C 3.134 177.828 174.990 -0.494 0.000 1.236 122 C CA 0.966 59.262 59.018 -1.203 0.000 1.735 122 C CB -0.750 26.598 27.740 -0.654 0.000 2.031 122 C HN 0.574 nan 8.230 nan 0.000 0.474 123 A N -0.768 121.878 122.820 -0.291 0.000 1.902 123 A HA -0.185 4.135 4.320 0.000 0.000 0.217 123 A C 2.300 179.859 177.584 -0.041 0.000 1.181 123 A CA 2.180 54.142 52.037 -0.125 0.000 0.623 123 A CB -1.416 17.536 19.000 -0.080 0.000 0.818 123 A HN 0.758 nan 8.150 nan 0.000 0.443 124 C N -1.702 117.589 119.300 -0.014 0.000 2.413 124 C HA -0.123 4.337 4.460 0.000 0.000 0.276 124 C C 2.633 177.762 174.990 0.231 0.000 1.248 124 C CA 1.382 60.522 59.018 0.204 0.000 1.742 124 C CB -1.553 26.286 27.740 0.165 0.000 2.017 124 C HN 0.829 nan 8.230 nan 0.000 0.481 125 H N 0.532 119.565 119.070 -0.061 0.000 2.353 125 H HA -0.159 4.397 4.556 0.000 0.000 0.300 125 H C 2.260 177.589 175.328 0.002 0.000 1.090 125 H CA 2.275 58.319 56.048 -0.007 0.000 1.327 125 H CB -0.358 29.358 29.762 -0.078 0.000 1.383 125 H HN 0.529 nan 8.280 nan 0.000 0.508 126 Q N -0.010 119.750 119.800 -0.066 0.000 2.061 126 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 126 Q C 2.303 178.211 176.000 -0.155 0.000 0.984 126 Q CA 2.147 57.886 55.803 -0.106 0.000 0.846 126 Q CB -0.174 28.531 28.738 -0.055 0.000 0.902 126 Q HN 0.563 nan 8.270 nan 0.000 0.421 127 L N -0.648 120.517 121.223 -0.096 0.000 2.083 127 L HA -0.210 4.130 4.340 0.000 0.000 0.209 127 L C 2.524 179.182 176.870 -0.353 0.000 1.083 127 L CA 1.461 56.225 54.840 -0.127 0.000 0.752 127 L CB -0.547 41.534 42.059 0.037 0.000 0.899 127 L HN 0.423 nan 8.230 nan 0.000 0.433 128 H N -0.255 118.412 119.070 -0.673 0.000 2.321 128 H HA -0.177 4.379 4.556 0.000 0.000 0.300 128 H C 2.299 177.292 175.328 -0.558 0.000 1.087 128 H CA 1.579 57.035 56.048 -0.986 0.000 1.319 128 H CB 0.122 29.329 29.762 -0.925 0.000 1.379 128 H HN 0.150 nan 8.280 nan 0.000 0.501 129 Q N 0.693 120.159 119.800 -0.557 0.000 2.181 129 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 129 Q C 1.945 177.730 176.000 -0.357 0.000 0.980 129 Q CA 1.583 57.108 55.803 -0.463 0.000 0.862 129 Q CB -0.177 28.366 28.738 -0.325 0.000 0.905 129 Q HN 0.729 nan 8.270 nan 0.000 0.429 130 E N -0.929 119.086 120.200 -0.308 0.000 2.478 130 E HA 0.048 4.398 4.350 0.000 0.000 0.198 130 E C 0.725 177.181 176.600 -0.240 0.000 1.046 130 E CA 0.415 56.679 56.400 -0.226 0.000 0.870 130 E CB 0.093 29.687 29.700 -0.176 0.000 0.818 130 E HN 0.510 nan 8.360 nan 0.000 0.527 131 G N 1.637 110.233 108.800 -0.340 0.000 2.157 131 G HA2 -0.317 3.643 3.960 0.000 0.000 0.239 131 G HA3 -0.317 3.643 3.960 0.000 0.000 0.239 131 G C 0.814 175.571 174.900 -0.238 0.000 0.982 131 G CA 0.456 45.377 45.100 -0.299 0.000 0.650 131 G HN 0.230 nan 8.290 nan 0.000 0.527 132 K N -0.823 119.424 120.400 -0.255 0.000 2.365 132 K HA 0.358 4.678 4.320 0.000 0.000 0.197 132 K C 0.655 177.244 176.600 -0.019 0.000 1.042 132 K CA 1.137 57.342 56.287 -0.137 0.000 0.987 132 K CB 0.079 32.501 32.500 -0.129 0.000 0.779 132 K HN 0.776 nan 8.250 nan 0.000 0.484 133 F N -4.494 115.414 119.950 -0.070 0.000 2.654 133 F HA 0.318 4.845 4.527 0.000 0.000 0.308 133 F C 0.346 176.227 175.800 0.135 0.000 1.108 133 F CA -1.315 56.688 58.000 0.005 0.000 0.957 133 F CB 0.803 39.804 39.000 0.002 0.000 1.309 133 F HN -0.424 nan 8.300 nan 0.000 0.446 134 V N -0.025 120.080 119.914 0.317 0.000 2.341 134 V HA 0.123 4.243 4.120 0.000 0.000 0.240 134 V C 0.473 176.736 176.094 0.282 0.000 1.035 134 V CA 0.994 63.438 62.300 0.239 0.000 1.033 134 V CB -0.340 31.568 31.823 0.143 0.000 0.678 134 V HN 0.781 nan 8.190 nan 0.000 0.464 135 E N -0.067 120.306 120.200 0.289 0.000 2.207 135 E HA 0.504 4.855 4.350 0.000 0.000 0.270 135 E C -1.412 175.254 176.600 0.110 0.000 0.927 135 E CA -0.802 55.687 56.400 0.150 0.000 0.799 135 E CB 2.528 32.226 29.700 -0.003 0.000 1.172 135 E HN 0.108 nan 8.360 nan 0.000 0.404 136 L N 1.373 122.594 121.223 -0.004 0.000 2.325 136 L HA 0.628 4.968 4.340 0.000 0.000 0.279 136 L C -0.202 176.454 176.870 -0.356 0.000 1.054 136 L CA 0.150 54.843 54.840 -0.245 0.000 0.804 136 L CB 1.403 43.405 42.059 -0.095 0.000 1.200 136 L HN 0.576 nan 8.230 nan 0.000 0.436 137 G N 4.654 113.129 108.800 -0.542 0.000 2.574 137 G HA2 0.673 4.633 3.960 0.000 0.000 0.299 137 G HA3 0.673 4.633 3.960 0.000 0.000 0.299 137 G C -1.759 172.982 174.900 -0.264 0.000 1.298 137 G CA -0.709 44.072 45.100 -0.531 0.000 0.952 137 G HN 0.635 nan 8.290 nan 0.000 0.477 138 L N 0.234 121.375 121.223 -0.137 0.000 2.341 138 L HA 0.796 5.136 4.340 0.000 0.000 0.267 138 L C 0.023 176.691 176.870 -0.337 0.000 1.009 138 L CA -0.955 53.757 54.840 -0.214 0.000 0.819 138 L CB 2.420 44.280 42.059 -0.332 0.000 1.323 138 L HN 0.536 nan 8.230 nan 0.000 0.425 139 S N 1.012 116.560 115.700 -0.252 0.000 2.575 139 S HA 0.444 4.915 4.470 0.000 0.000 0.278 139 S C -0.280 174.311 174.600 -0.016 0.000 1.139 139 S CA -0.471 57.504 58.200 -0.375 0.000 0.954 139 S CB 0.787 63.778 63.200 -0.347 0.000 1.054 139 S HN 0.778 nan 8.310 nan 0.000 0.483 140 N N 1.115 119.886 118.700 0.119 0.000 2.850 140 N HA -0.158 4.582 4.740 0.000 0.000 0.249 140 N C -1.345 174.313 175.510 0.247 0.000 1.060 140 N CA 1.008 54.246 53.050 0.313 0.000 0.825 140 N CB -1.642 36.960 38.487 0.192 0.000 1.132 140 N HN 0.597 nan 8.380 nan 0.000 0.564 141 Y N 0.743 121.223 120.300 0.300 0.000 2.334 141 Y HA 0.596 5.146 4.550 0.000 0.000 0.328 141 Y C 1.086 177.193 175.900 0.345 0.000 1.130 141 Y CA -0.375 57.850 58.100 0.207 0.000 1.163 141 Y CB 0.975 39.496 38.460 0.101 0.000 1.207 141 Y HN 0.150 nan 8.280 nan 0.000 0.471 142 A N 1.276 124.144 122.820 0.079 0.000 2.386 142 A HA 0.254 4.574 4.320 0.000 0.000 0.248 142 A C 1.400 178.951 177.584 -0.055 0.000 1.082 142 A CA 0.164 52.095 52.037 -0.177 0.000 0.789 142 A CB -0.057 18.425 19.000 -0.863 0.000 1.025 142 A HN 0.996 nan 8.150 nan 0.000 0.490 143 S N 1.800 117.593 115.700 0.157 0.000 2.372 143 S HA -0.257 4.213 4.470 0.000 0.000 0.227 143 S C 1.728 176.394 174.600 0.110 0.000 1.044 143 S CA 1.970 60.252 58.200 0.136 0.000 1.050 143 S CB -0.939 62.366 63.200 0.176 0.000 0.901 143 S HN 1.064 nan 8.310 nan 0.000 0.447 144 W N 1.914 123.257 121.300 0.070 0.000 2.402 144 W HA 0.090 4.750 4.660 0.000 0.000 0.286 144 W C 1.503 178.059 176.519 0.063 0.000 1.221 144 W CA 0.864 58.239 57.345 0.050 0.000 1.257 144 W CB -0.758 28.707 29.460 0.008 0.000 1.120 144 W HN 0.392 nan 8.180 nan 0.000 0.551 145 E N 1.220 121.111 120.200 -0.515 0.000 2.106 145 E HA -0.144 4.206 4.350 0.000 0.000 0.192 145 E C 2.429 178.966 176.600 -0.105 0.000 0.984 145 E CA 1.568 57.747 56.400 -0.368 0.000 0.806 145 E CB -0.224 29.209 29.700 -0.445 0.000 0.750 145 E HN 0.076 nan 8.360 nan 0.000 0.458 146 V N 1.673 121.550 119.914 -0.061 0.000 2.287 146 V HA -0.305 3.815 4.120 0.000 0.000 0.248 146 V C 2.410 178.380 176.094 -0.207 0.000 1.053 146 V CA 1.957 64.211 62.300 -0.078 0.000 1.027 146 V CB -0.842 31.007 31.823 0.043 0.000 0.646 146 V HN 0.313 nan 8.190 nan 0.000 0.447 147 A N -0.314 122.422 122.820 -0.139 0.000 1.883 147 A HA -0.309 4.011 4.320 0.000 0.000 0.217 147 A C 2.312 179.770 177.584 -0.210 0.000 1.186 147 A CA 2.166 54.038 52.037 -0.276 0.000 0.624 147 A CB -0.608 18.482 19.000 0.149 0.000 0.822 147 A HN 0.653 nan 8.150 nan 0.000 0.444 148 E N -0.257 119.932 120.200 -0.017 0.000 2.085 148 E HA -0.200 4.150 4.350 0.000 0.000 0.194 148 E C 1.911 178.492 176.600 -0.033 0.000 0.994 148 E CA 1.434 57.853 56.400 0.033 0.000 0.801 148 E CB -0.236 29.545 29.700 0.134 0.000 0.743 148 E HN 0.672 nan 8.360 nan 0.000 0.453 149 I N 0.449 120.967 120.570 -0.087 0.000 2.142 149 I HA -0.343 3.827 4.170 0.000 0.000 0.240 149 I C 2.624 178.672 176.117 -0.115 0.000 1.078 149 I CA 0.942 62.189 61.300 -0.088 0.000 1.343 149 I CB -0.269 37.633 38.000 -0.164 0.000 1.046 149 I HN 0.359 nan 8.210 nan 0.000 0.405 150 C N 0.254 119.395 119.300 -0.265 0.000 2.429 150 C HA -0.159 4.301 4.460 0.000 0.000 0.277 150 C C 2.997 177.887 174.990 -0.167 0.000 1.262 150 C CA 1.508 60.356 59.018 -0.283 0.000 1.733 150 C CB -1.193 26.153 27.740 -0.657 0.000 2.010 150 C HN 0.530 nan 8.230 nan 0.000 0.483 151 T N 1.553 116.006 114.554 -0.169 0.000 2.746 151 T HA -0.120 4.230 4.350 0.000 0.000 0.267 151 T C 1.706 176.380 174.700 -0.042 0.000 1.039 151 T CA 1.271 63.355 62.100 -0.027 0.000 1.142 151 T CB -0.308 68.577 68.868 0.028 0.000 0.866 151 T HN 0.466 nan 8.240 nan 0.000 0.444 152 L N 0.404 121.603 121.223 -0.039 0.000 2.046 152 L HA -0.114 4.226 4.340 0.000 0.000 0.208 152 L C 2.928 179.700 176.870 -0.164 0.000 1.077 152 L CA 0.944 55.749 54.840 -0.059 0.000 0.747 152 L CB -0.696 41.404 42.059 0.068 0.000 0.896 152 L HN 0.379 nan 8.230 nan 0.000 0.432 153 C N -0.246 119.038 119.300 -0.026 0.000 2.432 153 C HA -0.185 4.275 4.460 0.000 0.000 0.277 153 C C 2.828 177.715 174.990 -0.172 0.000 1.249 153 C CA 0.732 59.740 59.018 -0.016 0.000 1.725 153 C CB -0.647 27.159 27.740 0.109 0.000 2.028 153 C HN 0.410 nan 8.230 nan 0.000 0.477 154 K N 1.677 122.014 120.400 -0.104 0.000 2.020 154 K HA -0.169 4.151 4.320 0.000 0.000 0.212 154 K C 2.289 178.791 176.600 -0.164 0.000 1.050 154 K CA 2.205 58.438 56.287 -0.091 0.000 0.929 154 K CB -0.263 32.223 32.500 -0.023 0.000 0.714 154 K HN 0.661 nan 8.250 nan 0.000 0.443 155 S N 0.264 115.851 115.700 -0.189 0.000 2.453 155 S HA -0.038 4.432 4.470 0.000 0.000 0.231 155 S C 1.357 175.755 174.600 -0.336 0.000 1.005 155 S CA 0.921 58.997 58.200 -0.207 0.000 0.949 155 S CB -0.130 62.978 63.200 -0.153 0.000 0.774 155 S HN 0.228 nan 8.310 nan 0.000 0.510 156 N N 1.156 119.501 118.700 -0.590 0.000 2.280 156 N HA 0.181 4.921 4.740 0.000 0.000 0.192 156 N C 1.011 176.008 175.510 -0.854 0.000 1.109 156 N CA 0.648 53.154 53.050 -0.907 0.000 0.855 156 N CB 0.539 37.928 38.487 -1.830 0.000 0.974 156 N HN 0.646 nan 8.380 nan 0.000 0.482 157 G N 0.913 109.391 108.800 -0.536 0.000 2.249 157 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 157 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 157 G C -0.393 174.262 174.900 -0.409 0.000 1.036 157 G CA -0.084 44.805 45.100 -0.352 0.000 0.824 157 G HN 0.234 nan 8.290 nan 0.000 0.504 158 W N -0.559 120.538 121.300 -0.338 0.000 2.375 158 W HA 0.654 5.314 4.660 0.000 0.000 0.336 158 W C 0.978 177.435 176.519 -0.104 0.000 1.160 158 W CA -2.602 54.487 57.345 -0.428 0.000 1.266 158 W CB 0.325 29.676 29.460 -0.181 0.000 1.195 158 W HN 0.201 nan 8.180 nan 0.000 0.599 159 I N 3.912 124.726 120.570 0.406 0.000 2.752 159 I HA -0.113 4.057 4.170 0.000 0.000 0.289 159 I C 0.147 176.345 176.117 0.135 0.000 1.197 159 I CA -0.023 61.400 61.300 0.205 0.000 1.432 159 I CB 0.304 38.334 38.000 0.050 0.000 1.359 159 I HN 0.004 nan 8.210 nan 0.000 0.571 160 L N 9.606 130.867 121.223 0.062 0.000 2.417 160 L HA 0.380 4.720 4.340 0.000 0.000 0.268 160 L C -1.962 174.902 176.870 -0.009 0.000 1.158 160 L CA -1.418 53.439 54.840 0.028 0.000 0.819 160 L CB 0.476 42.547 42.059 0.020 0.000 1.112 160 L HN 0.504 nan 8.230 nan 0.000 0.458 161 P HA 0.107 nan 4.420 nan 0.000 0.271 161 P C 0.148 177.413 177.300 -0.057 0.000 1.216 161 P CA -0.108 62.939 63.100 -0.088 0.000 0.771 161 P CB 0.688 32.310 31.700 -0.129 0.000 0.864 162 T N -1.236 113.268 114.554 -0.082 0.000 3.010 162 T HA 0.253 4.603 4.350 0.000 0.000 0.257 162 T C 0.474 175.125 174.700 -0.081 0.000 1.020 162 T CA -0.068 62.000 62.100 -0.054 0.000 0.938 162 T CB 0.072 68.911 68.868 -0.048 0.000 1.049 162 T HN 0.188 nan 8.240 nan 0.000 0.522 163 V N 1.354 121.175 119.914 -0.155 0.000 2.709 163 V HA 0.576 4.696 4.120 0.000 0.000 0.308 163 V C -1.701 174.353 176.094 -0.066 0.000 1.062 163 V CA -1.351 60.816 62.300 -0.221 0.000 0.901 163 V CB 2.082 33.592 31.823 -0.521 0.000 1.003 163 V HN 0.390 nan 8.190 nan 0.000 0.425 164 Y N 3.104 123.359 120.300 -0.076 0.000 2.364 164 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 164 Y C -0.068 175.771 175.900 -0.101 0.000 0.975 164 Y CA -0.441 57.678 58.100 0.031 0.000 1.089 164 Y CB 1.895 40.443 38.460 0.146 0.000 1.192 164 Y HN 0.696 nan 8.280 nan 0.000 0.454 165 Q N 4.420 124.084 119.800 -0.225 0.000 2.347 165 Q HA 0.634 4.974 4.340 0.000 0.000 0.262 165 Q C -0.923 175.044 176.000 -0.054 0.000 0.980 165 Q CA -0.635 55.036 55.803 -0.220 0.000 0.867 165 Q CB 1.016 29.515 28.738 -0.399 0.000 1.242 165 Q HN 0.987 nan 8.270 nan 0.000 0.453 166 G N 3.081 111.809 108.800 -0.120 0.000 2.574 166 G HA2 0.402 4.362 3.960 0.000 0.000 0.299 166 G HA3 0.402 4.362 3.960 0.000 0.000 0.299 166 G C -1.129 173.634 174.900 -0.229 0.000 1.298 166 G CA -0.870 44.385 45.100 0.258 0.000 0.952 166 G HN 0.672 nan 8.290 nan 0.000 0.477 167 M N 2.020 121.340 119.600 -0.466 0.000 2.251 167 M HA 0.391 4.871 4.480 0.000 0.000 0.346 167 M C -1.695 174.662 176.300 0.095 0.000 1.499 167 M CA -0.121 54.825 55.300 -0.590 0.000 1.128 167 M CB 0.112 32.535 32.600 -0.295 0.000 1.809 167 M HN 0.516 nan 8.290 nan 0.000 0.464 168 Y N 5.781 126.073 120.300 -0.013 0.000 2.399 168 Y HA 0.441 4.991 4.550 0.000 0.000 0.327 168 Y C -1.510 174.442 175.900 0.086 0.000 1.111 168 Y CA -1.328 56.824 58.100 0.087 0.000 1.047 168 Y CB 1.149 39.740 38.460 0.218 0.000 1.259 168 Y HN 0.889 nan 8.280 nan 0.000 0.434 169 N N 1.980 120.594 118.700 -0.143 0.000 3.020 169 N HA 0.577 5.317 4.740 0.000 0.000 0.248 169 N C -0.132 175.024 175.510 -0.590 0.000 1.480 169 N CA -0.346 52.540 53.050 -0.273 0.000 0.874 169 N CB 0.671 39.089 38.487 -0.114 0.000 1.433 169 N HN 0.451 nan 8.380 nan 0.000 0.530 170 A N -0.720 121.600 122.820 -0.832 0.000 1.978 170 A HA -0.097 4.223 4.320 0.000 0.000 0.220 170 A C 1.384 178.476 177.584 -0.820 0.000 1.170 170 A CA 2.324 53.371 52.037 -1.650 0.000 0.636 170 A CB -1.306 16.777 19.000 -1.528 0.000 0.810 170 A HN 0.897 nan 8.150 nan 0.000 0.448 171 T N -4.302 110.063 114.554 -0.313 0.000 3.129 171 T HA 0.325 4.675 4.350 0.000 0.000 0.267 171 T C 0.093 174.876 174.700 0.139 0.000 1.018 171 T CA 0.398 62.505 62.100 0.011 0.000 0.903 171 T CB 0.149 69.071 68.868 0.091 0.000 1.067 171 T HN 0.101 nan 8.240 nan 0.000 0.549 172 T N 2.224 116.726 114.554 -0.086 0.000 3.103 172 T HA 0.410 4.760 4.350 0.000 0.000 0.352 172 T C 0.205 174.840 174.700 -0.109 0.000 1.048 172 T CA -0.716 61.419 62.100 0.058 0.000 1.175 172 T CB 0.936 69.964 68.868 0.266 0.000 1.029 172 T HN 0.194 nan 8.240 nan 0.000 0.498 173 R N 0.933 121.088 120.500 -0.575 0.000 2.600 173 R HA 0.205 4.545 4.340 0.000 0.000 0.392 173 R C 1.804 177.974 176.300 -0.217 0.000 1.032 173 R CA -0.252 55.545 56.100 -0.505 0.000 1.139 173 R CB 0.516 30.069 30.300 -1.246 0.000 1.400 173 R HN 0.475 nan 8.270 nan 0.000 0.566 174 Q N 1.515 121.358 119.800 0.072 0.000 2.181 174 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 174 Q C 1.857 177.915 176.000 0.097 0.000 0.980 174 Q CA 2.041 57.999 55.803 0.257 0.000 0.862 174 Q CB 0.138 29.129 28.738 0.422 0.000 0.905 174 Q HN 0.319 nan 8.270 nan 0.000 0.429 175 V N -1.698 118.110 119.914 -0.177 0.000 2.688 175 V HA -0.239 3.881 4.120 0.000 0.000 0.256 175 V C 1.552 177.350 176.094 -0.494 0.000 1.084 175 V CA 2.050 63.999 62.300 -0.584 0.000 1.103 175 V CB -0.733 30.590 31.823 -0.833 0.000 0.688 175 V HN 0.303 nan 8.190 nan 0.000 0.480 176 E N 1.294 121.285 120.200 -0.349 0.000 2.106 176 E HA -0.049 4.301 4.350 0.000 0.000 0.192 176 E C 2.432 178.942 176.600 -0.151 0.000 0.984 176 E CA 1.253 57.479 56.400 -0.290 0.000 0.806 176 E CB -0.342 29.256 29.700 -0.170 0.000 0.750 176 E HN 0.721 nan 8.360 nan 0.000 0.458 177 A N 1.242 124.037 122.820 -0.042 0.000 1.873 177 A HA -0.200 4.121 4.320 0.000 0.000 0.215 177 A C 1.802 179.391 177.584 0.007 0.000 1.186 177 A CA 1.537 53.588 52.037 0.023 0.000 0.616 177 A CB -0.082 18.975 19.000 0.095 0.000 0.823 177 A HN 0.147 nan 8.150 nan 0.000 0.442 178 E N -2.039 118.167 120.200 0.011 0.000 2.399 178 E HA 0.117 4.467 4.350 0.000 0.000 0.206 178 E C 1.756 178.339 176.600 -0.028 0.000 0.812 178 E CA 0.120 56.538 56.400 0.030 0.000 1.138 178 E CB -0.114 29.658 29.700 0.119 0.000 1.140 178 E HN 0.345 nan 8.360 nan 0.000 0.536 179 L N 1.455 122.594 121.223 -0.140 0.000 2.005 179 L HA -0.132 4.208 4.340 0.000 0.000 0.207 179 L C 2.021 178.716 176.870 -0.292 0.000 1.072 179 L CA 1.446 56.113 54.840 -0.288 0.000 0.744 179 L CB -0.318 41.314 42.059 -0.711 0.000 0.895 179 L HN 0.069 nan 8.230 nan 0.000 0.433 180 L N -0.039 120.960 121.223 -0.373 0.000 2.042 180 L HA -0.125 4.215 4.340 0.000 0.000 0.210 180 L C -0.269 176.506 176.870 -0.158 0.000 1.076 180 L CA 2.135 56.778 54.840 -0.328 0.000 0.749 180 L CB -2.450 39.367 42.059 -0.403 0.000 0.893 180 L HN 0.230 nan 8.230 nan 0.000 0.432 181 P HA -0.132 nan 4.420 nan 0.000 0.217 181 P C 2.134 179.439 177.300 0.007 0.000 1.150 181 P CA 1.218 64.289 63.100 -0.048 0.000 0.832 181 P CB -0.130 31.546 31.700 -0.040 0.000 0.787 182 C N -0.875 118.445 119.300 0.033 0.000 2.446 182 C HA -0.077 4.383 4.460 0.000 0.000 0.277 182 C C 2.555 177.686 174.990 0.235 0.000 1.275 182 C CA 0.644 59.759 59.018 0.162 0.000 1.727 182 C CB -1.842 26.003 27.740 0.175 0.000 2.010 182 C HN 0.071 nan 8.230 nan 0.000 0.486 183 L N 0.645 121.927 121.223 0.099 0.000 2.083 183 L HA -0.084 4.256 4.340 0.000 0.000 0.209 183 L C 2.933 179.859 176.870 0.093 0.000 1.083 183 L CA 1.188 56.096 54.840 0.113 0.000 0.752 183 L CB -0.763 41.320 42.059 0.041 0.000 0.899 183 L HN 0.266 nan 8.230 nan 0.000 0.433 184 R N -0.583 119.939 120.500 0.038 0.000 2.075 184 R HA -0.170 4.170 4.340 0.000 0.000 0.232 184 R C 2.143 178.437 176.300 -0.011 0.000 1.126 184 R CA 1.350 57.457 56.100 0.010 0.000 0.963 184 R CB -1.256 29.038 30.300 -0.009 0.000 0.858 184 R HN 0.411 nan 8.270 nan 0.000 0.435 185 H N -0.283 118.720 119.070 -0.112 0.000 2.353 185 H HA -0.059 4.497 4.556 0.000 0.000 0.300 185 H C 0.973 176.103 175.328 -0.330 0.000 1.090 185 H CA 1.654 57.538 56.048 -0.273 0.000 1.327 185 H CB -0.102 29.390 29.762 -0.450 0.000 1.383 185 H HN 0.100 nan 8.280 nan 0.000 0.508 186 F N -0.826 119.092 119.950 -0.054 0.000 2.727 186 F HA 0.274 4.802 4.527 0.000 0.000 0.302 186 F C 1.757 177.520 175.800 -0.062 0.000 1.097 186 F CA 0.628 58.581 58.000 -0.078 0.000 1.330 186 F CB 0.481 39.496 39.000 0.024 0.000 1.084 186 F HN 0.373 nan 8.300 nan 0.000 0.578 187 G N 1.053 109.895 108.800 0.070 0.000 2.171 187 G HA2 -0.255 3.705 3.960 0.000 0.000 0.238 187 G HA3 -0.255 3.705 3.960 0.000 0.000 0.238 187 G C -0.356 174.582 174.900 0.064 0.000 1.039 187 G CA -0.447 44.678 45.100 0.042 0.000 0.759 187 G HN 0.164 nan 8.290 nan 0.000 0.501 188 L N 0.615 121.893 121.223 0.092 0.000 2.325 188 L HA 0.681 5.021 4.340 0.000 0.000 0.279 188 L C 1.241 178.169 176.870 0.096 0.000 1.054 188 L CA -0.909 53.982 54.840 0.086 0.000 0.804 188 L CB 1.184 43.317 42.059 0.125 0.000 1.200 188 L HN 0.464 nan 8.230 nan 0.000 0.436 189 R N 1.688 122.235 120.500 0.078 0.000 2.528 189 R HA 0.547 4.887 4.340 0.000 0.000 0.271 189 R C -1.126 175.288 176.300 0.191 0.000 1.056 189 R CA -0.513 55.668 56.100 0.135 0.000 1.117 189 R CB 0.835 31.221 30.300 0.143 0.000 1.085 189 R HN 0.392 nan 8.270 nan 0.000 0.530 190 F N 1.941 121.976 119.950 0.141 0.000 2.467 190 F HA 0.401 4.929 4.527 0.000 0.000 0.336 190 F C -1.482 174.569 175.800 0.419 0.000 1.123 190 F CA -1.024 57.093 58.000 0.194 0.000 0.964 190 F CB 1.255 40.300 39.000 0.074 0.000 1.136 190 F HN 0.376 nan 8.300 nan 0.000 0.447 191 Y N 4.485 124.520 120.300 -0.441 0.000 2.331 191 Y HA 0.640 5.190 4.550 0.000 0.000 0.338 191 Y C 0.117 175.688 175.900 -0.547 0.000 0.992 191 Y CA -1.961 55.968 58.100 -0.286 0.000 1.121 191 Y CB 1.327 39.736 38.460 -0.086 0.000 1.184 191 Y HN 0.711 nan 8.280 nan 0.000 0.469 192 A N 5.251 128.043 122.820 -0.047 0.000 2.276 192 A HA 0.560 4.880 4.320 0.000 0.000 0.300 192 A C -0.933 176.718 177.584 0.112 0.000 1.235 192 A CA -0.489 51.589 52.037 0.069 0.000 0.867 192 A CB -0.360 18.819 19.000 0.298 0.000 1.137 192 A HN 0.667 nan 8.150 nan 0.000 0.527 193 Y N 1.032 121.382 120.300 0.083 0.000 2.519 193 Y HA 0.519 5.070 4.550 0.000 0.000 0.324 193 Y C 0.321 176.328 175.900 0.178 0.000 1.214 193 Y CA -1.502 56.656 58.100 0.096 0.000 1.260 193 Y CB 0.449 38.946 38.460 0.062 0.000 1.311 193 Y HN 0.837 nan 8.280 nan 0.000 0.505 194 N N 0.896 119.874 118.700 0.464 0.000 2.725 194 N HA -0.156 4.584 4.740 0.000 0.000 0.251 194 N C -2.282 173.327 175.510 0.166 0.000 1.031 194 N CA 0.391 53.660 53.050 0.365 0.000 0.720 194 N CB -0.491 38.324 38.487 0.546 0.000 0.930 194 N HN 0.652 nan 8.380 nan 0.000 0.543 195 P HA -0.113 nan 4.420 nan 0.000 0.226 195 P C 0.619 177.929 177.300 0.015 0.000 1.153 195 P CA 1.073 64.202 63.100 0.048 0.000 0.777 195 P CB 0.280 32.005 31.700 0.042 0.000 0.794 196 L N -1.380 119.859 121.223 0.026 0.000 3.066 196 L HA 0.471 4.811 4.340 0.000 0.000 0.265 196 L C 0.627 177.458 176.870 -0.065 0.000 1.232 196 L CA -0.366 54.473 54.840 -0.001 0.000 1.031 196 L CB -0.250 41.833 42.059 0.040 0.000 1.379 196 L HN -0.166 nan 8.230 nan 0.000 0.563 197 A N 0.275 122.996 122.820 -0.164 0.000 2.687 197 A HA -0.130 4.190 4.320 0.000 0.000 0.299 197 A C 1.485 178.981 177.584 -0.147 0.000 1.497 197 A CA 0.846 52.502 52.037 -0.636 0.000 0.751 197 A CB -1.908 16.503 19.000 -0.981 0.000 1.048 197 A HN 1.112 nan 8.150 nan 0.000 0.464 198 G N -2.229 106.687 108.800 0.194 0.000 2.166 198 G HA2 0.212 4.172 3.960 0.000 0.000 0.260 198 G HA3 0.212 4.172 3.960 0.000 0.000 0.260 198 G C 1.172 176.226 174.900 0.256 0.000 0.986 198 G CA 1.074 46.310 45.100 0.227 0.000 0.683 198 G HN 3.017 nan 8.290 nan 0.000 0.527 199 G N -1.847 107.109 108.800 0.259 0.000 2.211 199 G HA2 -0.093 3.867 3.960 0.000 0.000 0.201 199 G HA3 -0.093 3.867 3.960 0.000 0.000 0.201 199 G C 1.073 176.172 174.900 0.332 0.000 0.997 199 G CA 0.641 45.923 45.100 0.302 0.000 0.652 199 G HN 1.269 nan 8.290 nan 0.000 0.500 200 L N 0.706 122.079 121.223 0.250 0.000 2.079 200 L HA 0.220 4.560 4.340 0.000 0.000 0.210 200 L C 2.514 179.281 176.870 -0.171 0.000 1.081 200 L CA 2.047 56.839 54.840 -0.079 0.000 0.752 200 L CB -0.179 41.570 42.059 -0.517 0.000 0.896 200 L HN 0.413 nan 8.230 nan 0.000 0.433 201 L N -0.970 120.175 121.223 -0.131 0.000 2.650 201 L HA -0.048 4.292 4.340 0.000 0.000 0.235 201 L C 2.011 178.873 176.870 -0.014 0.000 1.149 201 L CA 0.771 55.558 54.840 -0.088 0.000 0.887 201 L CB -0.805 41.225 42.059 -0.049 0.000 1.021 201 L HN 0.435 nan 8.230 nan 0.000 0.441 202 T N -4.365 110.187 114.554 -0.004 0.000 3.023 202 T HA 0.040 4.390 4.350 0.000 0.000 0.266 202 T C 1.652 176.337 174.700 -0.026 0.000 1.093 202 T CA 0.643 62.741 62.100 -0.003 0.000 1.129 202 T CB 0.134 68.995 68.868 -0.013 0.000 0.899 202 T HN 0.425 nan 8.240 nan 0.000 0.491 203 G N 2.559 111.334 108.800 -0.042 0.000 2.162 203 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 203 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 203 G C 0.755 175.638 174.900 -0.028 0.000 0.976 203 G CA 0.663 45.744 45.100 -0.031 0.000 0.655 203 G HN 0.817 nan 8.290 nan 0.000 0.533 204 K N -0.995 119.340 120.400 -0.109 0.000 2.504 204 K HA 0.183 4.503 4.320 0.000 0.000 0.195 204 K C 0.528 177.020 176.600 -0.180 0.000 1.036 204 K CA 0.490 56.655 56.287 -0.204 0.000 0.984 204 K CB 0.077 32.366 32.500 -0.352 0.000 0.788 204 K HN 0.408 nan 8.250 nan 0.000 0.488 205 Y N 1.723 122.096 120.300 0.122 0.000 2.621 205 Y HA 0.351 4.902 4.550 0.000 0.000 0.334 205 Y C -0.213 175.796 175.900 0.181 0.000 1.074 205 Y CA -1.265 56.951 58.100 0.193 0.000 1.149 205 Y CB 1.602 40.197 38.460 0.225 0.000 1.302 205 Y HN -0.084 nan 8.280 nan 0.000 0.501 206 K N -0.395 120.137 120.400 0.221 0.000 2.435 206 K HA 0.298 4.618 4.320 0.000 0.000 0.251 206 K C -0.245 176.010 176.600 -0.574 0.000 0.954 206 K CA -0.818 55.373 56.287 -0.160 0.000 0.820 206 K CB 1.271 33.752 32.500 -0.032 0.000 1.292 206 K HN 0.757 nan 8.250 nan 0.000 0.436 207 Y N 1.752 121.285 120.300 -1.278 0.000 2.193 207 Y HA -0.259 4.291 4.550 0.000 0.000 0.285 207 Y C 1.681 177.551 175.900 -0.049 0.000 1.166 207 Y CA 2.242 59.701 58.100 -1.069 0.000 1.181 207 Y CB 0.370 38.396 38.460 -0.723 0.000 0.976 207 Y HN 0.746 nan 8.280 nan 0.000 0.520 208 E N -0.812 119.326 120.200 -0.102 0.000 2.502 208 E HA -0.120 4.230 4.350 0.000 0.000 0.194 208 E C 1.012 177.582 176.600 -0.051 0.000 1.062 208 E CA 0.765 57.112 56.400 -0.087 0.000 0.867 208 E CB -0.376 29.309 29.700 -0.026 0.000 0.888 208 E HN 0.553 nan 8.360 nan 0.000 0.510 209 D N 2.490 122.929 120.400 0.066 0.000 2.271 209 D HA -0.189 4.451 4.640 0.000 0.000 0.207 209 D C 1.818 177.975 176.300 -0.239 0.000 0.983 209 D CA 1.500 55.512 54.000 0.019 0.000 0.878 209 D CB -0.086 40.889 40.800 0.291 0.000 0.920 209 D HN 0.560 nan 8.370 nan 0.000 0.479 210 K N 0.244 120.538 120.400 -0.177 0.000 2.211 210 K HA -0.086 4.234 4.320 0.000 0.000 0.203 210 K C 0.880 177.347 176.600 -0.220 0.000 1.050 210 K CA 1.144 57.259 56.287 -0.287 0.000 0.945 210 K CB 0.183 32.390 32.500 -0.488 0.000 0.732 210 K HN -0.051 nan 8.250 nan 0.000 0.451 211 D N 0.280 120.566 120.400 -0.190 0.000 2.355 211 D HA 0.055 4.695 4.640 0.000 0.000 0.206 211 D C 1.380 177.599 176.300 -0.135 0.000 1.010 211 D CA 0.916 54.834 54.000 -0.137 0.000 0.875 211 D CB 0.804 41.544 40.800 -0.100 0.000 0.966 211 D HN 0.446 nan 8.370 nan 0.000 0.512 212 G N 0.578 109.282 108.800 -0.160 0.000 2.560 212 G HA2 0.006 3.966 3.960 0.000 0.000 0.212 212 G HA3 0.006 3.966 3.960 0.000 0.000 0.212 212 G C 1.289 176.083 174.900 -0.177 0.000 2.038 212 G CA -0.053 44.968 45.100 -0.132 0.000 0.728 212 G HN -0.073 nan 8.290 nan 0.000 0.784 213 K N 0.116 120.414 120.400 -0.169 0.000 2.044 213 K HA -0.127 4.193 4.320 0.000 0.000 0.210 213 K C 0.500 176.912 176.600 -0.312 0.000 1.049 213 K CA 1.385 57.570 56.287 -0.171 0.000 0.927 213 K CB -0.236 32.205 32.500 -0.098 0.000 0.713 213 K HN 0.403 nan 8.250 nan 0.000 0.443 214 Q N 0.064 119.480 119.800 -0.640 0.000 2.443 214 Q HA -0.133 4.207 4.340 0.000 0.000 0.337 214 Q C -2.435 173.173 176.000 -0.653 0.000 1.401 214 Q CA -0.224 54.825 55.803 -1.257 0.000 0.943 214 Q CB -1.288 27.006 28.738 -0.740 0.000 1.177 214 Q HN 0.345 nan 8.270 nan 0.000 0.394 215 P HA 0.025 nan 4.420 nan 0.000 0.266 215 P C 0.236 177.693 177.300 0.262 0.000 1.215 215 P CA 0.122 63.255 63.100 0.056 0.000 0.763 215 P CB 0.833 32.657 31.700 0.207 0.000 0.806 216 V N 4.040 124.064 119.914 0.184 0.000 2.617 216 V HA 0.358 4.478 4.120 0.000 0.000 0.304 216 V C 1.322 177.554 176.094 0.230 0.000 1.040 216 V CA 2.073 64.494 62.300 0.202 0.000 1.149 216 V CB -0.144 31.744 31.823 0.108 0.000 0.914 216 V HN 1.094 nan 8.190 nan 0.000 0.487 217 G N 4.526 113.460 108.800 0.222 0.000 2.367 217 G HA2 0.188 4.149 3.960 0.000 0.000 0.272 217 G HA3 0.188 4.149 3.960 0.000 0.000 0.272 217 G C 0.096 175.036 174.900 0.067 0.000 1.271 217 G CA -0.069 45.135 45.100 0.173 0.000 0.893 217 G HN 0.517 nan 8.290 nan 0.000 0.485 218 R N -0.494 119.992 120.500 -0.023 0.000 2.119 218 R HA 0.039 4.379 4.340 0.000 0.000 0.246 218 R C 2.014 177.993 176.300 -0.536 0.000 1.146 218 R CA 2.545 58.414 56.100 -0.386 0.000 0.962 218 R CB -0.682 29.248 30.300 -0.616 0.000 0.863 218 R HN 0.403 nan 8.270 nan 0.000 0.442 219 F N -1.975 117.914 119.950 -0.102 0.000 2.776 219 F HA 0.302 4.829 4.527 0.000 0.000 0.300 219 F C -0.264 174.893 175.800 -1.073 0.000 1.116 219 F CA -0.092 57.620 58.000 -0.480 0.000 1.375 219 F CB 0.462 39.128 39.000 -0.557 0.000 1.109 219 F HN -0.186 nan 8.300 nan 0.000 0.585 220 F N -0.725 119.264 119.950 0.065 0.000 2.588 220 F HA 0.575 5.102 4.527 0.000 0.000 0.314 220 F C 0.652 176.456 175.800 0.007 0.000 1.134 220 F CA -0.943 57.060 58.000 0.006 0.000 0.961 220 F CB 1.754 40.750 39.000 -0.005 0.000 1.239 220 F HN -0.122 nan 8.300 nan 0.000 0.448 221 G N 2.338 111.218 108.800 0.132 0.000 2.278 221 G HA2 -0.233 3.727 3.960 0.000 0.000 0.210 221 G HA3 -0.233 3.727 3.960 0.000 0.000 0.210 221 G C -0.332 174.592 174.900 0.039 0.000 1.000 221 G CA 0.034 45.187 45.100 0.087 0.000 0.635 221 G HN 0.945 nan 8.290 nan 0.000 0.495 222 N N -0.643 118.070 118.700 0.021 0.000 2.619 222 N HA 0.600 5.340 4.740 0.000 0.000 0.294 222 N C 0.595 176.118 175.510 0.023 0.000 1.279 222 N CA -0.537 52.527 53.050 0.023 0.000 0.867 222 N CB 0.447 38.945 38.487 0.019 0.000 1.329 222 N HN -0.131 nan 8.380 nan 0.000 0.557 223 N N -1.176 117.553 118.700 0.049 0.000 2.494 223 N HA 0.026 4.767 4.740 0.000 0.000 0.182 223 N C -0.258 175.194 175.510 -0.097 0.000 1.076 223 N CA 0.528 53.569 53.050 -0.015 0.000 0.908 223 N CB -0.210 38.270 38.487 -0.013 0.000 0.967 223 N HN 0.632 nan 8.380 nan 0.000 0.449 224 W N 0.675 121.925 121.300 -0.083 0.000 3.278 224 W HA 0.435 5.095 4.660 0.000 0.000 0.308 224 W C 1.876 178.393 176.519 -0.003 0.000 1.253 224 W CA -0.403 56.917 57.345 -0.042 0.000 1.759 224 W CB -0.169 29.299 29.460 0.013 0.000 1.093 224 W HN -0.025 nan 8.180 nan 0.000 0.648 225 A N 0.419 123.285 122.820 0.077 0.000 1.883 225 A HA -0.281 4.039 4.320 0.000 0.000 0.217 225 A C 1.873 179.433 177.584 -0.040 0.000 1.186 225 A CA 2.259 54.273 52.037 -0.038 0.000 0.624 225 A CB -0.588 18.338 19.000 -0.122 0.000 0.822 225 A HN 0.258 nan 8.150 nan 0.000 0.444 226 E N -0.375 119.781 120.200 -0.073 0.000 2.077 226 E HA -0.119 4.231 4.350 0.000 0.000 0.193 226 E C 1.980 178.549 176.600 -0.052 0.000 0.989 226 E CA 2.017 58.367 56.400 -0.083 0.000 0.800 226 E CB -0.610 29.023 29.700 -0.112 0.000 0.746 226 E HN 0.512 nan 8.360 nan 0.000 0.452 227 T N -0.323 114.187 114.554 -0.074 0.000 2.746 227 T HA -0.154 4.196 4.350 0.000 0.000 0.267 227 T C 1.345 176.011 174.700 -0.056 0.000 1.039 227 T CA 1.527 63.565 62.100 -0.104 0.000 1.142 227 T CB -0.551 68.198 68.868 -0.198 0.000 0.866 227 T HN 0.253 nan 8.240 nan 0.000 0.444 228 Y N 1.395 121.716 120.300 0.035 0.000 2.181 228 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 228 Y C 2.726 178.825 175.900 0.332 0.000 1.146 228 Y CA 1.144 59.287 58.100 0.073 0.000 1.164 228 Y CB -0.148 38.179 38.460 -0.223 0.000 0.982 228 Y HN 0.049 nan 8.280 nan 0.000 0.515 229 R N -0.150 120.585 120.500 0.392 0.000 2.081 229 R HA -0.163 4.177 4.340 0.000 0.000 0.235 229 R C 1.797 178.274 176.300 0.295 0.000 1.131 229 R CA 1.415 57.750 56.100 0.392 0.000 0.960 229 R CB -0.338 29.981 30.300 0.031 0.000 0.856 229 R HN 0.355 nan 8.270 nan 0.000 0.436 230 N N 0.555 119.329 118.700 0.124 0.000 2.289 230 N HA -0.160 4.580 4.740 0.000 0.000 0.184 230 N C 1.681 177.203 175.510 0.019 0.000 1.016 230 N CA 1.011 54.097 53.050 0.060 0.000 0.872 230 N CB -0.143 38.332 38.487 -0.020 0.000 0.973 230 N HN 0.193 nan 8.380 nan 0.000 0.433 231 R N -0.592 119.867 120.500 -0.068 0.000 2.062 231 R HA 0.086 4.426 4.340 0.000 0.000 0.229 231 R C 1.156 177.324 176.300 -0.219 0.000 1.128 231 R CA 1.366 57.261 56.100 -0.342 0.000 0.960 231 R CB -0.020 29.830 30.300 -0.751 0.000 0.855 231 R HN 0.187 nan 8.270 nan 0.000 0.432 232 F N -2.972 117.191 119.950 0.354 0.000 2.778 232 F HA 0.193 4.721 4.527 0.000 0.000 0.314 232 F C 0.419 176.430 175.800 0.351 0.000 1.073 232 F CA -0.929 57.314 58.000 0.405 0.000 1.218 232 F CB 0.357 39.644 39.000 0.477 0.000 1.037 232 F HN 0.058 nan 8.300 nan 0.000 0.594 233 W N 4.884 126.399 121.300 0.358 0.000 2.072 233 W HA 0.360 5.020 4.660 0.000 0.000 0.413 233 W C -0.920 175.862 176.519 0.439 0.000 0.865 233 W CA -0.053 57.470 57.345 0.298 0.000 1.579 233 W CB -0.276 29.274 29.460 0.151 0.000 1.720 233 W HN -0.079 nan 8.180 nan 0.000 0.301 234 K N 2.260 122.936 120.400 0.460 0.000 2.378 234 K HA 0.081 4.402 4.320 0.000 0.000 0.252 234 K C 0.889 177.591 176.600 0.170 0.000 0.931 234 K CA -0.545 55.951 56.287 0.347 0.000 0.794 234 K CB 2.764 35.398 32.500 0.223 0.000 1.181 234 K HN 0.161 nan 8.250 nan 0.000 0.425 235 E N 1.151 121.188 120.200 -0.273 0.000 2.114 235 E HA -0.278 4.072 4.350 0.000 0.000 0.199 235 E C 0.833 177.329 176.600 -0.173 0.000 1.008 235 E CA 1.864 57.920 56.400 -0.573 0.000 0.810 235 E CB 0.033 29.227 29.700 -0.844 0.000 0.739 235 E HN 0.600 nan 8.360 nan 0.000 0.456 236 H N -2.087 116.968 119.070 -0.025 0.000 2.457 236 H HA -0.082 4.474 4.556 0.000 0.000 0.294 236 H C 2.006 177.368 175.328 0.056 0.000 1.064 236 H CA 1.263 57.322 56.048 0.017 0.000 1.330 236 H CB -0.029 29.751 29.762 0.030 0.000 1.395 236 H HN 0.331 nan 8.280 nan 0.000 0.541 237 H N -0.639 118.461 119.070 0.050 0.000 2.363 237 H HA -0.118 4.438 4.556 0.000 0.000 0.301 237 H C 1.489 176.697 175.328 -0.200 0.000 1.074 237 H CA 0.810 56.812 56.048 -0.076 0.000 1.354 237 H CB 0.144 29.828 29.762 -0.130 0.000 1.397 237 H HN 0.235 nan 8.280 nan 0.000 0.516 238 F N 1.348 121.273 119.950 -0.042 0.000 2.095 238 F HA -0.187 4.340 4.527 0.000 0.000 0.298 238 F C 2.527 178.293 175.800 -0.056 0.000 1.104 238 F CA 1.534 59.459 58.000 -0.125 0.000 1.232 238 F CB -0.260 38.639 39.000 -0.168 0.000 0.987 238 F HN 0.241 nan 8.300 nan 0.000 0.475 239 E N 0.017 120.295 120.200 0.130 0.000 2.097 239 E HA -0.262 4.088 4.350 0.000 0.000 0.196 239 E C 2.381 179.011 176.600 0.051 0.000 1.000 239 E CA 1.140 57.591 56.400 0.085 0.000 0.804 239 E CB -0.361 29.405 29.700 0.110 0.000 0.740 239 E HN 0.405 nan 8.360 nan 0.000 0.454 240 A N 0.833 123.690 122.820 0.063 0.000 1.902 240 A HA -0.169 4.151 4.320 0.000 0.000 0.217 240 A C 2.148 179.724 177.584 -0.013 0.000 1.181 240 A CA 1.112 53.171 52.037 0.037 0.000 0.623 240 A CB -0.527 18.524 19.000 0.086 0.000 0.818 240 A HN 0.149 nan 8.150 nan 0.000 0.443 241 I N -0.154 120.398 120.570 -0.029 0.000 2.226 241 I HA -0.264 3.906 4.170 0.000 0.000 0.245 241 I C 2.934 179.008 176.117 -0.070 0.000 1.100 241 I CA 1.041 62.290 61.300 -0.085 0.000 1.374 241 I CB -0.298 37.608 38.000 -0.157 0.000 1.057 241 I HN 0.336 nan 8.210 nan 0.000 0.413 242 A N 0.748 123.553 122.820 -0.026 0.000 1.978 242 A HA -0.194 4.126 4.320 0.000 0.000 0.220 242 A C 2.334 179.894 177.584 -0.041 0.000 1.170 242 A CA 1.277 53.304 52.037 -0.016 0.000 0.636 242 A CB -0.732 18.277 19.000 0.015 0.000 0.810 242 A HN 0.406 nan 8.150 nan 0.000 0.448 243 L N 0.173 121.366 121.223 -0.050 0.000 2.046 243 L HA -0.125 4.215 4.340 0.000 0.000 0.208 243 L C 2.411 179.211 176.870 -0.118 0.000 1.077 243 L CA 2.106 56.906 54.840 -0.067 0.000 0.747 243 L CB -0.878 41.144 42.059 -0.062 0.000 0.896 243 L HN 0.283 nan 8.230 nan 0.000 0.432 244 V N -0.072 119.730 119.914 -0.186 0.000 2.453 244 V HA -0.172 3.948 4.120 0.000 0.000 0.247 244 V C 2.531 178.508 176.094 -0.194 0.000 1.048 244 V CA 1.200 63.313 62.300 -0.312 0.000 1.049 244 V CB -0.425 31.035 31.823 -0.606 0.000 0.672 244 V HN 0.426 nan 8.190 nan 0.000 0.457 245 E N 0.393 120.521 120.200 -0.120 0.000 2.106 245 E HA -0.248 4.102 4.350 0.000 0.000 0.192 245 E C 2.191 178.772 176.600 -0.033 0.000 0.984 245 E CA 1.071 57.437 56.400 -0.058 0.000 0.806 245 E CB -0.128 29.552 29.700 -0.034 0.000 0.750 245 E HN 0.547 nan 8.360 nan 0.000 0.458 246 K N 0.976 121.352 120.400 -0.041 0.000 2.057 246 K HA -0.100 4.221 4.320 0.000 0.000 0.206 246 K C 2.171 178.754 176.600 -0.029 0.000 1.050 246 K CA 1.110 57.380 56.287 -0.027 0.000 0.935 246 K CB -0.069 32.414 32.500 -0.028 0.000 0.715 246 K HN 0.038 nan 8.250 nan 0.000 0.439 247 A N 1.320 124.109 122.820 -0.052 0.000 1.933 247 A HA -0.111 4.209 4.320 0.000 0.000 0.218 247 A C 2.107 179.681 177.584 -0.018 0.000 1.175 247 A CA 1.142 53.147 52.037 -0.054 0.000 0.628 247 A CB -0.496 18.451 19.000 -0.087 0.000 0.814 247 A HN 0.312 nan 8.150 nan 0.000 0.444 248 L N -1.259 119.979 121.223 0.024 0.000 2.056 248 L HA -0.213 4.127 4.340 0.000 0.000 0.207 248 L C 2.860 179.832 176.870 0.169 0.000 1.078 248 L CA 1.694 56.630 54.840 0.160 0.000 0.749 248 L CB -0.399 41.736 42.059 0.127 0.000 0.901 248 L HN 0.476 nan 8.230 nan 0.000 0.433 249 Q N -0.189 119.657 119.800 0.077 0.000 2.046 249 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 249 Q C 2.081 178.103 176.000 0.037 0.000 0.975 249 Q CA 2.436 58.276 55.803 0.061 0.000 0.836 249 Q CB -0.322 28.434 28.738 0.031 0.000 0.896 249 Q HN 0.321 nan 8.270 nan 0.000 0.428 250 T N -0.323 114.233 114.554 0.003 0.000 2.746 250 T HA -0.123 4.227 4.350 0.000 0.000 0.267 250 T C 1.686 176.353 174.700 -0.055 0.000 1.039 250 T CA 1.789 63.875 62.100 -0.022 0.000 1.142 250 T CB -0.525 68.324 68.868 -0.033 0.000 0.866 250 T HN 0.395 nan 8.240 nan 0.000 0.444 251 T N 0.211 114.702 114.554 -0.105 0.000 2.857 251 T HA 0.012 4.362 4.350 0.000 0.000 0.266 251 T C 1.149 175.657 174.700 -0.320 0.000 1.048 251 T CA 0.987 62.922 62.100 -0.275 0.000 1.139 251 T CB -0.172 68.423 68.868 -0.454 0.000 0.874 251 T HN 0.461 nan 8.240 nan 0.000 0.455 252 Y N -0.029 120.272 120.300 0.002 0.000 2.423 252 Y HA 0.425 4.975 4.550 0.000 0.000 0.257 252 Y C 1.806 177.709 175.900 0.005 0.000 1.087 252 Y CA -0.275 57.829 58.100 0.006 0.000 1.258 252 Y CB 0.022 38.488 38.460 0.011 0.000 1.237 252 Y HN 0.330 nan 8.280 nan 0.000 0.517 253 G N 0.628 109.513 108.800 0.142 0.000 2.596 253 G HA2 -0.461 3.499 3.960 0.000 0.000 0.295 253 G HA3 -0.461 3.499 3.960 0.000 0.000 0.295 253 G C 1.284 176.235 174.900 0.084 0.000 1.240 253 G CA 0.913 46.066 45.100 0.087 0.000 0.985 253 G HN 0.269 nan 8.290 nan 0.000 0.555 254 T N 0.690 115.279 114.554 0.059 0.000 2.929 254 T HA -0.070 4.281 4.350 0.000 0.000 0.271 254 T C 1.816 176.539 174.700 0.037 0.000 1.085 254 T CA 1.935 64.060 62.100 0.041 0.000 1.125 254 T CB -0.463 68.422 68.868 0.028 0.000 0.874 254 T HN 0.452 nan 8.240 nan 0.000 0.494 255 N N 1.567 120.302 118.700 0.059 0.000 2.434 255 N HA 0.208 4.948 4.740 0.000 0.000 0.196 255 N C 0.250 175.744 175.510 -0.028 0.000 1.183 255 N CA 0.091 53.159 53.050 0.030 0.000 0.849 255 N CB -0.005 38.518 38.487 0.059 0.000 0.992 255 N HN 0.458 nan 8.380 nan 0.000 0.460 256 A N 2.310 125.141 122.820 0.018 0.000 2.520 256 A HA 0.267 4.587 4.320 0.000 0.000 0.245 256 A C -1.839 175.662 177.584 -0.138 0.000 1.072 256 A CA -0.792 51.226 52.037 -0.032 0.000 0.761 256 A CB -0.111 18.936 19.000 0.078 0.000 1.004 256 A HN 0.029 nan 8.150 nan 0.000 0.499 257 P HA 0.173 nan 4.420 nan 0.000 0.272 257 P C -0.195 177.071 177.300 -0.056 0.000 1.223 257 P CA -0.192 62.812 63.100 -0.160 0.000 0.784 257 P CB 0.452 32.040 31.700 -0.186 0.000 0.923 258 R N 1.113 121.599 120.500 -0.024 0.000 2.694 258 R HA 0.082 4.423 4.340 0.000 0.000 0.268 258 R C 1.466 177.786 176.300 0.034 0.000 1.061 258 R CA -0.533 55.570 56.100 0.004 0.000 1.133 258 R CB 0.002 30.305 30.300 0.005 0.000 1.020 258 R HN 0.415 nan 8.270 nan 0.000 0.475 259 M N 2.054 121.675 119.600 0.036 0.000 2.106 259 M HA -0.179 4.301 4.480 0.000 0.000 0.259 259 M C 1.625 177.983 176.300 0.097 0.000 1.068 259 M CA 2.071 57.408 55.300 0.062 0.000 1.100 259 M CB -0.524 32.090 32.600 0.022 0.000 1.351 259 M HN 0.703 nan 8.290 nan 0.000 0.404 260 T N -0.643 113.950 114.554 0.064 0.000 2.665 260 T HA -0.171 4.179 4.350 0.000 0.000 0.268 260 T C 1.972 176.729 174.700 0.096 0.000 1.035 260 T CA 2.104 64.247 62.100 0.071 0.000 1.151 260 T CB -0.650 68.245 68.868 0.045 0.000 0.862 260 T HN 0.623 nan 8.240 nan 0.000 0.438 261 S N 0.959 116.709 115.700 0.083 0.000 2.387 261 S HA 0.039 4.509 4.470 0.000 0.000 0.226 261 S C 2.389 177.077 174.600 0.147 0.000 1.026 261 S CA 1.155 59.409 58.200 0.091 0.000 0.972 261 S CB -0.487 62.740 63.200 0.044 0.000 0.814 261 S HN 0.485 nan 8.310 nan 0.000 0.477 262 A N 1.729 124.656 122.820 0.179 0.000 1.883 262 A HA 0.172 4.492 4.320 0.000 0.000 0.217 262 A C 2.552 180.350 177.584 0.357 0.000 1.186 262 A CA 1.979 54.202 52.037 0.310 0.000 0.624 262 A CB -1.575 17.637 19.000 0.353 0.000 0.822 262 A HN 0.889 nan 8.150 nan 0.000 0.444 263 A N -0.529 122.476 122.820 0.309 0.000 1.933 263 A HA -0.028 4.292 4.320 0.000 0.000 0.218 263 A C 2.175 179.829 177.584 0.117 0.000 1.175 263 A CA 1.542 53.662 52.037 0.139 0.000 0.628 263 A CB -0.549 18.532 19.000 0.135 0.000 0.814 263 A HN 0.482 nan 8.150 nan 0.000 0.444 264 L N -1.424 119.904 121.223 0.175 0.000 2.109 264 L HA -0.109 4.231 4.340 0.000 0.000 0.207 264 L C 2.797 179.875 176.870 0.347 0.000 1.086 264 L CA 1.141 56.122 54.840 0.235 0.000 0.760 264 L CB -0.397 41.809 42.059 0.245 0.000 0.910 264 L HN 0.309 nan 8.230 nan 0.000 0.437 265 R N -1.089 119.606 120.500 0.325 0.000 2.120 265 R HA -0.220 4.120 4.340 0.000 0.000 0.234 265 R C 2.020 178.574 176.300 0.423 0.000 1.123 265 R CA 1.727 58.078 56.100 0.418 0.000 0.975 265 R CB -0.470 30.041 30.300 0.352 0.000 0.866 265 R HN 0.366 nan 8.270 nan 0.000 0.446 266 W N 1.278 122.648 121.300 0.117 0.000 2.317 266 W HA -0.258 4.402 4.660 0.000 0.000 0.318 266 W C 1.879 178.347 176.519 -0.086 0.000 1.227 266 W CA 1.528 58.851 57.345 -0.037 0.000 1.269 266 W CB -0.081 28.994 29.460 -0.642 0.000 1.155 266 W HN -0.045 nan 8.180 nan 0.000 0.484 267 M N -0.780 118.826 119.600 0.010 0.000 2.082 267 M HA -0.257 4.223 4.480 0.000 0.000 0.258 267 M C 1.891 177.920 176.300 -0.451 0.000 1.069 267 M CA 1.841 56.978 55.300 -0.273 0.000 1.102 267 M CB -2.049 30.392 32.600 -0.265 0.000 1.336 267 M HN 0.154 nan 8.290 nan 0.000 0.404 268 Y N -1.287 118.861 120.300 -0.252 0.000 2.395 268 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 268 Y C 2.384 177.879 175.900 -0.674 0.000 1.123 268 Y CA 1.041 58.876 58.100 -0.443 0.000 1.227 268 Y CB -0.181 37.974 38.460 -0.509 0.000 1.012 268 Y HN 0.382 nan 8.280 nan 0.000 0.552 269 H N -3.444 115.469 119.070 -0.262 0.000 3.205 269 H HA 0.228 4.784 4.556 0.000 0.000 0.252 269 H C 0.624 175.438 175.328 -0.857 0.000 1.015 269 H CA 0.563 56.286 56.048 -0.541 0.000 1.192 269 H CB 0.677 30.060 29.762 -0.632 0.000 1.474 269 H HN 0.398 nan 8.280 nan 0.000 0.484 270 H N 0.253 119.061 119.070 -0.436 0.000 3.233 270 H HA 0.206 4.762 4.556 0.000 0.000 0.263 270 H C 0.859 175.564 175.328 -1.040 0.000 1.168 270 H CA 0.179 55.850 56.048 -0.627 0.000 1.159 270 H CB 1.227 30.641 29.762 -0.581 0.000 1.593 270 H HN 0.156 nan 8.280 nan 0.000 0.580 271 S N -0.207 114.860 115.700 -1.055 0.000 2.745 271 S HA 0.204 4.674 4.470 0.000 0.000 0.292 271 S C 0.940 175.325 174.600 -0.359 0.000 1.127 271 S CA -0.702 56.878 58.200 -1.032 0.000 1.007 271 S CB 2.019 64.589 63.200 -1.050 0.000 1.165 271 S HN 0.158 nan 8.310 nan 0.000 0.544 272 Q N -0.307 119.445 119.800 -0.080 0.000 2.403 272 Q HA 0.315 4.655 4.340 0.000 0.000 0.203 272 Q C -0.405 175.554 176.000 -0.070 0.000 0.932 272 Q CA -0.097 55.666 55.803 -0.067 0.000 0.945 272 Q CB -0.277 28.412 28.738 -0.083 0.000 1.045 272 Q HN 0.532 nan 8.270 nan 0.000 0.511 273 L N 1.627 122.835 121.223 -0.025 0.000 2.453 273 L HA 0.024 4.364 4.340 0.000 0.000 0.272 273 L C 0.123 176.963 176.870 -0.050 0.000 1.182 273 L CA 0.594 55.430 54.840 -0.007 0.000 0.858 273 L CB 0.384 42.445 42.059 0.003 0.000 1.120 273 L HN 0.078 nan 8.230 nan 0.000 0.474 274 Q N 1.574 121.367 119.800 -0.011 0.000 2.339 274 Q HA 0.211 4.551 4.340 0.000 0.000 0.268 274 Q C 0.960 176.970 176.000 0.016 0.000 1.027 274 Q CA -0.277 55.518 55.803 -0.013 0.000 0.759 274 Q CB 1.947 30.679 28.738 -0.009 0.000 1.244 274 Q HN 0.855 nan 8.270 nan 0.000 0.464 275 G N 1.169 109.971 108.800 0.004 0.000 2.450 275 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 275 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 275 G C 1.354 176.275 174.900 0.034 0.000 1.130 275 G CA 1.615 46.730 45.100 0.024 0.000 0.760 275 G HN 0.685 nan 8.290 nan 0.000 0.557 276 T N -0.731 113.836 114.554 0.022 0.000 2.881 276 T HA -0.037 4.313 4.350 0.000 0.000 0.270 276 T C 2.138 176.859 174.700 0.034 0.000 1.068 276 T CA 0.838 62.953 62.100 0.024 0.000 1.131 276 T CB -0.182 68.694 68.868 0.013 0.000 0.871 276 T HN 0.348 nan 8.240 nan 0.000 0.479 277 R N 0.930 121.455 120.500 0.042 0.000 2.310 277 R HA 0.323 4.663 4.340 0.000 0.000 0.202 277 R C 1.822 178.175 176.300 0.088 0.000 0.933 277 R CA 0.428 56.561 56.100 0.055 0.000 1.054 277 R CB -0.020 30.311 30.300 0.053 0.000 0.985 277 R HN 0.584 nan 8.270 nan 0.000 0.489 278 G N 1.665 110.524 108.800 0.099 0.000 2.157 278 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 278 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 278 G C -0.334 174.698 174.900 0.220 0.000 0.979 278 G CA -0.069 45.118 45.100 0.146 0.000 0.650 278 G HN 0.270 nan 8.290 nan 0.000 0.529 279 D N 0.774 121.285 120.400 0.184 0.000 2.400 279 D HA 0.600 5.240 4.640 0.000 0.000 0.238 279 D C 0.675 177.045 176.300 0.117 0.000 1.157 279 D CA 1.377 55.519 54.000 0.235 0.000 0.889 279 D CB 1.326 42.243 40.800 0.194 0.000 1.199 279 D HN 1.056 nan 8.370 nan 0.000 0.436 280 A N 0.708 123.564 122.820 0.059 0.000 2.594 280 A HA 0.588 4.908 4.320 0.000 0.000 0.291 280 A C -1.217 176.267 177.584 -0.167 0.000 1.105 280 A CA -0.711 51.208 52.037 -0.197 0.000 0.694 280 A CB 1.407 20.016 19.000 -0.652 0.000 1.291 280 A HN 0.263 nan 8.150 nan 0.000 0.410 281 V N 1.486 121.268 119.914 -0.219 0.000 2.435 281 V HA 0.390 4.510 4.120 0.000 0.000 0.290 281 V C -0.377 175.653 176.094 -0.107 0.000 1.030 281 V CA -0.168 62.026 62.300 -0.177 0.000 0.881 281 V CB 1.281 32.903 31.823 -0.335 0.000 0.983 281 V HN 0.629 nan 8.190 nan 0.000 0.445 282 I N 5.771 126.313 120.570 -0.048 0.000 2.291 282 I HA 0.290 4.460 4.170 0.000 0.000 0.290 282 I C 0.041 176.162 176.117 0.006 0.000 1.050 282 I CA -0.153 61.131 61.300 -0.026 0.000 1.245 282 I CB 0.651 38.662 38.000 0.017 0.000 1.405 282 I HN 0.373 nan 8.210 nan 0.000 0.478 283 L N 5.710 126.931 121.223 -0.004 0.000 2.456 283 L HA 0.390 4.730 4.340 0.000 0.000 0.272 283 L C 0.894 177.752 176.870 -0.020 0.000 1.189 283 L CA -0.038 54.811 54.840 0.015 0.000 0.846 283 L CB 0.414 42.494 42.059 0.035 0.000 1.111 283 L HN 0.679 nan 8.230 nan 0.000 0.475 284 G N 4.105 112.904 108.800 -0.002 0.000 2.498 284 G HA2 0.818 4.778 3.960 0.000 0.000 0.312 284 G HA3 0.818 4.778 3.960 0.000 0.000 0.312 284 G C -0.899 173.988 174.900 -0.022 0.000 1.230 284 G CA -0.499 44.583 45.100 -0.031 0.000 0.968 284 G HN 0.479 nan 8.290 nan 0.000 0.481 285 M N -0.244 119.329 119.600 -0.045 0.000 2.660 285 M HA 0.429 4.909 4.480 0.000 0.000 0.281 285 M C -0.685 175.585 176.300 -0.050 0.000 1.131 285 M CA -0.622 54.660 55.300 -0.030 0.000 0.858 285 M CB 1.103 33.692 32.600 -0.018 0.000 1.732 285 M HN 0.890 nan 8.290 nan 0.000 0.516 286 S N -0.002 115.679 115.700 -0.032 0.000 2.629 286 S HA 0.486 4.956 4.470 0.000 0.000 0.236 286 S C 0.049 174.637 174.600 -0.020 0.000 1.010 286 S CA 0.512 58.690 58.200 -0.036 0.000 0.981 286 S CB -0.248 62.933 63.200 -0.031 0.000 0.919 286 S HN 1.430 nan 8.310 nan 0.000 0.514 287 S N 0.100 115.793 115.700 -0.011 0.000 2.596 287 S HA 0.581 5.051 4.470 0.000 0.000 0.270 287 S C 0.203 174.805 174.600 0.003 0.000 1.155 287 S CA -0.672 57.527 58.200 -0.003 0.000 0.827 287 S CB 0.943 64.145 63.200 0.002 0.000 1.130 287 S HN 0.210 nan 8.310 nan 0.000 0.467 288 L N 1.511 122.739 121.223 0.008 0.000 2.046 288 L HA 0.072 4.412 4.340 0.000 0.000 0.208 288 L C 2.458 179.340 176.870 0.021 0.000 1.077 288 L CA 2.579 57.429 54.840 0.017 0.000 0.747 288 L CB -0.930 41.140 42.059 0.018 0.000 0.896 288 L HN 1.027 nan 8.230 nan 0.000 0.432 289 E N -1.017 119.192 120.200 0.016 0.000 2.077 289 E HA -0.275 4.075 4.350 0.000 0.000 0.193 289 E C 2.065 178.675 176.600 0.018 0.000 0.989 289 E CA 1.408 57.817 56.400 0.016 0.000 0.800 289 E CB -0.159 29.547 29.700 0.011 0.000 0.746 289 E HN 0.711 nan 8.360 nan 0.000 0.452 290 Q N 0.191 120.000 119.800 0.016 0.000 2.061 290 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 290 Q C 2.411 178.427 176.000 0.027 0.000 0.984 290 Q CA 1.464 57.278 55.803 0.018 0.000 0.846 290 Q CB -0.196 28.550 28.738 0.014 0.000 0.902 290 Q HN 0.286 nan 8.270 nan 0.000 0.421 291 L N 1.257 122.497 121.223 0.029 0.000 2.046 291 L HA -0.188 4.152 4.340 0.000 0.000 0.208 291 L C 2.011 178.917 176.870 0.060 0.000 1.077 291 L CA 1.806 56.672 54.840 0.044 0.000 0.747 291 L CB -0.332 41.752 42.059 0.042 0.000 0.896 291 L HN 0.125 nan 8.230 nan 0.000 0.432 292 E N -0.568 119.661 120.200 0.049 0.000 2.077 292 E HA -0.290 4.060 4.350 0.000 0.000 0.193 292 E C 2.132 178.755 176.600 0.039 0.000 0.989 292 E CA 1.445 57.873 56.400 0.047 0.000 0.800 292 E CB -0.256 29.465 29.700 0.034 0.000 0.746 292 E HN 0.670 nan 8.360 nan 0.000 0.452 293 Q N 0.596 120.416 119.800 0.032 0.000 2.045 293 Q HA -0.193 4.148 4.340 0.000 0.000 0.206 293 Q C 1.949 177.971 176.000 0.037 0.000 0.991 293 Q CA 1.692 57.513 55.803 0.028 0.000 0.851 293 Q CB 0.020 28.773 28.738 0.025 0.000 0.911 293 Q HN 0.171 nan 8.270 nan 0.000 0.418 294 N N 0.070 118.799 118.700 0.049 0.000 2.142 294 N HA -0.130 4.610 4.740 0.000 0.000 0.186 294 N C 1.755 177.303 175.510 0.063 0.000 1.023 294 N CA 0.950 54.038 53.050 0.063 0.000 0.852 294 N CB -0.319 38.211 38.487 0.071 0.000 0.998 294 N HN 0.220 nan 8.380 nan 0.000 0.424 295 L N 0.597 121.864 121.223 0.073 0.000 2.079 295 L HA -0.144 4.196 4.340 0.000 0.000 0.210 295 L C 2.348 179.237 176.870 0.032 0.000 1.081 295 L CA 1.275 56.162 54.840 0.079 0.000 0.752 295 L CB -0.493 41.634 42.059 0.113 0.000 0.896 295 L HN 0.135 nan 8.230 nan 0.000 0.433 296 A N -0.100 122.734 122.820 0.024 0.000 1.902 296 A HA -0.161 4.159 4.320 0.000 0.000 0.217 296 A C 2.537 180.116 177.584 -0.008 0.000 1.181 296 A CA 1.665 53.704 52.037 0.004 0.000 0.623 296 A CB -0.741 18.263 19.000 0.006 0.000 0.818 296 A HN 0.395 nan 8.150 nan 0.000 0.443 297 A N -0.181 122.642 122.820 0.005 0.000 1.933 297 A HA -0.118 4.202 4.320 0.000 0.000 0.218 297 A C 2.398 179.958 177.584 -0.040 0.000 1.175 297 A CA 2.466 54.510 52.037 0.012 0.000 0.628 297 A CB -1.450 17.582 19.000 0.054 0.000 0.814 297 A HN 0.855 nan 8.150 nan 0.000 0.444 298 T N -2.540 111.933 114.554 -0.135 0.000 2.977 298 T HA -0.084 4.266 4.350 0.000 0.000 0.271 298 T C 1.314 175.787 174.700 -0.377 0.000 1.105 298 T CA 1.726 63.529 62.100 -0.494 0.000 1.116 298 T CB -0.217 68.332 68.868 -0.531 0.000 0.878 298 T HN 0.605 nan 8.240 nan 0.000 0.509 299 E N 0.303 120.417 120.200 -0.144 0.000 2.476 299 E HA 0.190 4.540 4.350 0.000 0.000 0.199 299 E C 0.556 177.147 176.600 -0.016 0.000 1.021 299 E CA -0.229 56.126 56.400 -0.074 0.000 0.907 299 E CB 0.392 30.061 29.700 -0.052 0.000 0.974 299 E HN 0.683 nan 8.360 nan 0.000 0.489 300 E N -0.094 120.106 120.200 0.000 0.000 2.391 300 E HA 0.233 4.583 4.350 0.000 0.000 0.255 300 E C 0.427 177.043 176.600 0.027 0.000 1.187 300 E CA -0.161 56.245 56.400 0.010 0.000 0.941 300 E CB 0.707 30.412 29.700 0.007 0.000 1.010 300 E HN 0.128 nan 8.360 nan 0.000 0.458 301 G N 0.624 109.370 108.800 -0.090 0.000 2.583 301 G HA2 0.345 4.305 3.960 0.000 0.000 0.280 301 G HA3 0.345 4.305 3.960 0.000 0.000 0.280 301 G C -2.444 172.102 174.900 -0.590 0.000 1.376 301 G CA -1.042 43.859 45.100 -0.332 0.000 1.043 301 G HN 0.297 nan 8.290 nan 0.000 0.538 302 P HA 0.177 nan 4.420 nan 0.000 0.269 302 P C -0.261 177.130 177.300 0.152 0.000 1.217 302 P CA -0.038 62.923 63.100 -0.232 0.000 0.783 302 P CB 0.522 32.156 31.700 -0.112 0.000 0.898 303 L N 0.905 122.386 121.223 0.430 0.000 2.416 303 L HA 0.284 4.624 4.340 0.000 0.000 0.262 303 L C 1.164 178.145 176.870 0.186 0.000 1.093 303 L CA -0.848 54.166 54.840 0.290 0.000 0.801 303 L CB 0.197 42.407 42.059 0.251 0.000 1.191 303 L HN 0.282 nan 8.230 nan 0.000 0.459 304 E N 1.351 121.655 120.200 0.174 0.000 2.398 304 E HA 0.049 4.399 4.350 0.000 0.000 0.263 304 E C -1.695 174.907 176.600 0.004 0.000 1.046 304 E CA -1.401 55.019 56.400 0.033 0.000 0.908 304 E CB 0.744 30.363 29.700 -0.135 0.000 0.963 304 E HN 0.334 nan 8.360 nan 0.000 0.431 305 P HA -0.260 nan 4.420 nan 0.000 0.217 305 P C 1.091 178.392 177.300 0.001 0.000 1.158 305 P CA 2.296 65.403 63.100 0.011 0.000 0.887 305 P CB 0.152 31.861 31.700 0.015 0.000 0.792 306 A N -1.121 121.681 122.820 -0.030 0.000 1.978 306 A HA -0.161 4.159 4.320 0.000 0.000 0.220 306 A C 2.265 179.834 177.584 -0.025 0.000 1.170 306 A CA 1.833 53.848 52.037 -0.036 0.000 0.636 306 A CB -1.549 17.407 19.000 -0.073 0.000 0.810 306 A HN 0.086 nan 8.150 nan 0.000 0.448 307 V N -0.747 119.161 119.914 -0.011 0.000 2.535 307 V HA -0.146 3.974 4.120 0.000 0.000 0.246 307 V C 2.515 178.684 176.094 0.125 0.000 1.045 307 V CA 1.527 63.845 62.300 0.030 0.000 1.058 307 V CB -0.484 31.413 31.823 0.124 0.000 0.689 307 V HN 0.355 nan 8.190 nan 0.000 0.461 308 V N 0.422 120.404 119.914 0.115 0.000 2.332 308 V HA -0.285 3.835 4.120 0.000 0.000 0.248 308 V C 2.574 178.792 176.094 0.207 0.000 1.055 308 V CA 2.385 64.786 62.300 0.169 0.000 1.038 308 V CB -0.610 31.192 31.823 -0.034 0.000 0.651 308 V HN 0.622 nan 8.190 nan 0.000 0.450 309 E N 0.840 121.106 120.200 0.111 0.000 2.077 309 E HA -0.180 4.170 4.350 0.000 0.000 0.193 309 E C 2.115 178.762 176.600 0.078 0.000 0.989 309 E CA 1.660 58.117 56.400 0.096 0.000 0.800 309 E CB -0.513 29.220 29.700 0.055 0.000 0.746 309 E HN 0.511 nan 8.360 nan 0.000 0.452 310 A N -0.289 122.543 122.820 0.020 0.000 1.902 310 A HA -0.141 4.179 4.320 0.000 0.000 0.217 310 A C 2.069 179.614 177.584 -0.065 0.000 1.181 310 A CA 1.447 53.448 52.037 -0.059 0.000 0.623 310 A CB -0.969 17.935 19.000 -0.160 0.000 0.818 310 A HN 0.372 nan 8.150 nan 0.000 0.443 311 F N 0.726 120.673 119.950 -0.004 0.000 2.171 311 F HA -0.156 4.372 4.527 0.000 0.000 0.300 311 F C 2.031 177.816 175.800 -0.026 0.000 1.090 311 F CA 1.691 59.639 58.000 -0.086 0.000 1.293 311 F CB -0.348 38.532 39.000 -0.201 0.000 1.013 311 F HN 0.232 nan 8.300 nan 0.000 0.486 312 D N -0.402 120.151 120.400 0.255 0.000 2.117 312 D HA -0.161 4.479 4.640 0.000 0.000 0.198 312 D C 2.214 178.634 176.300 0.199 0.000 0.982 312 D CA 1.097 55.251 54.000 0.257 0.000 0.828 312 D CB -0.489 40.454 40.800 0.238 0.000 0.967 312 D HN 0.346 nan 8.370 nan 0.000 0.464 313 Q N 0.281 120.149 119.800 0.113 0.000 2.124 313 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 313 Q C 2.171 178.194 176.000 0.038 0.000 0.977 313 Q CA 1.489 57.324 55.803 0.053 0.000 0.850 313 Q CB -0.101 28.647 28.738 0.016 0.000 0.901 313 Q HN 0.231 nan 8.270 nan 0.000 0.429 314 A N 0.938 123.791 122.820 0.055 0.000 1.877 314 A HA -0.208 4.112 4.320 0.000 0.000 0.216 314 A C 1.778 179.422 177.584 0.100 0.000 1.186 314 A CA 1.160 53.228 52.037 0.052 0.000 0.620 314 A CB -1.269 17.756 19.000 0.041 0.000 0.822 314 A HN 0.750 nan 8.150 nan 0.000 0.443 315 W N 1.191 122.469 121.300 -0.037 0.000 2.335 315 W HA -0.249 4.411 4.660 0.000 0.000 0.311 315 W C 1.496 178.004 176.519 -0.017 0.000 1.213 315 W CA 1.823 59.140 57.345 -0.046 0.000 1.274 315 W CB -0.359 29.080 29.460 -0.035 0.000 1.148 315 W HN 0.379 nan 8.180 nan 0.000 0.498 316 N N 0.642 119.224 118.700 -0.197 0.000 2.205 316 N HA -0.211 4.530 4.740 0.000 0.000 0.186 316 N C 1.729 177.071 175.510 -0.280 0.000 1.015 316 N CA 2.225 55.081 53.050 -0.324 0.000 0.862 316 N CB -0.861 37.560 38.487 -0.110 0.000 0.986 316 N HN 0.351 nan 8.380 nan 0.000 0.429 317 M N -0.227 119.261 119.600 -0.186 0.000 2.319 317 M HA -0.034 4.447 4.480 0.000 0.000 0.265 317 M C 1.746 177.946 176.300 -0.167 0.000 1.068 317 M CA 0.882 56.080 55.300 -0.169 0.000 1.118 317 M CB 0.171 32.711 32.600 -0.100 0.000 1.395 317 M HN 0.053 nan 8.290 nan 0.000 0.435 318 V N -4.036 115.739 119.914 -0.233 0.000 3.661 318 V HA 0.355 4.475 4.120 0.000 0.000 0.271 318 V C 2.191 178.002 176.094 -0.473 0.000 1.315 318 V CA 0.618 62.747 62.300 -0.285 0.000 1.072 318 V CB -0.920 30.766 31.823 -0.228 0.000 0.830 318 V HN 0.238 nan 8.190 nan 0.000 0.443 319 A N 2.282 124.643 122.820 -0.764 0.000 1.948 319 A HA -0.293 4.027 4.320 0.000 0.000 0.220 319 A C 2.220 179.567 177.584 -0.395 0.000 1.177 319 A CA 2.331 53.725 52.037 -1.072 0.000 0.636 319 A CB -1.224 16.940 19.000 -1.393 0.000 0.815 319 A HN 0.960 nan 8.150 nan 0.000 0.449 320 H N 0.139 119.036 119.070 -0.288 0.000 2.521 320 H HA -0.038 4.518 4.556 0.000 0.000 0.286 320 H C 0.848 176.140 175.328 -0.060 0.000 1.034 320 H CA 1.374 57.341 56.048 -0.136 0.000 1.278 320 H CB -0.249 29.440 29.762 -0.121 0.000 1.386 320 H HN 0.762 nan 8.280 nan 0.000 0.567 321 E N 0.082 119.938 120.200 -0.572 0.000 2.789 321 E HA 0.181 4.531 4.350 0.000 0.000 0.208 321 E C -0.424 176.093 176.600 -0.139 0.000 0.988 321 E CA -0.542 55.668 56.400 -0.317 0.000 1.092 321 E CB -0.644 28.825 29.700 -0.385 0.000 1.066 321 E HN 0.175 nan 8.360 nan 0.000 0.465 322 C N 3.743 123.002 119.300 -0.069 0.000 2.642 322 C HA 0.216 4.676 4.460 0.000 0.000 0.420 322 C C -1.595 173.424 174.990 0.048 0.000 1.349 322 C CA -1.297 57.770 59.018 0.081 0.000 1.821 322 C CB 0.018 27.930 27.740 0.287 0.000 2.637 322 C HN 0.443 nan 8.230 nan 0.000 0.605 323 P HA 0.150 nan 4.420 nan 0.000 0.274 323 P C -0.888 176.367 177.300 -0.076 0.000 1.237 323 P CA -0.149 62.910 63.100 -0.068 0.000 0.793 323 P CB 0.491 32.091 31.700 -0.167 0.000 0.977 324 N N 0.948 119.502 118.700 -0.243 0.000 2.497 324 N HA 0.010 4.750 4.740 0.000 0.000 0.271 324 N C 1.071 176.357 175.510 -0.373 0.000 1.142 324 N CA -0.096 52.617 53.050 -0.561 0.000 0.965 324 N CB -0.104 37.699 38.487 -1.139 0.000 1.077 324 N HN 0.516 nan 8.380 nan 0.000 0.462 325 Y N 1.245 121.434 120.300 -0.186 0.000 2.509 325 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 325 Y C 0.077 176.094 175.900 0.194 0.000 1.133 325 Y CA -0.184 57.969 58.100 0.089 0.000 1.283 325 Y CB -0.440 38.154 38.460 0.222 0.000 1.001 325 Y HN 0.322 nan 8.280 nan 0.000 0.555 326 F N 0.306 120.115 119.950 -0.235 0.000 2.507 326 F HA 0.863 5.390 4.527 0.000 0.000 0.327 326 F C -0.164 175.612 175.800 -0.039 0.000 1.068 326 F CA -2.085 55.825 58.000 -0.149 0.000 0.965 326 F CB 1.294 40.042 39.000 -0.419 0.000 1.192 326 F HN -0.286 nan 8.300 nan 0.000 0.476 327 R N 0.000 120.609 120.500 0.182 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.188 56.100 0.146 0.000 0.921 327 R CB 0.000 30.373 30.300 0.122 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535