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 2wy6_1_C DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDXXXXXXX XNSWYLAYSI PDTGESQIRK DATA SEQUENCE FSALARYEWQ RGNYKQATFY LGEAMHYFGD IDTPYHPANV TAVDSAGHVK DATA SEQUENCE FETFAEERKE QYKINTAGCK TNEAFYTDIL KNKDFNAWSK EYARGFAKTG DATA SEQUENCE KSIYYSHASM SHSWDDWDYA AKVTLANSQK GTAGYIYRFL HDVSEGNXXX DATA SEQUENCE XGKNVKELVA YISTSGEKDA GTDDYMYFGI KTKDGKTQEW EMDNPGNDFM DATA SEQUENCE TGSKDTYTFK LKDENLKIDD IQNMWIRKRK YTAFPDAYKP ENIKIIANGK DATA SEQUENCE VVVDKDINEW ISGNSTYNIK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.483 176.519 -0.060 0.000 1.175 1 W CA 0.000 57.134 57.345 -0.351 0.000 1.226 1 W CB 0.000 28.989 29.460 -0.785 0.000 1.126 2 D N 0.544 121.095 120.400 0.252 0.000 2.362 2 D HA 0.524 5.184 4.640 0.034 0.000 0.242 2 D C 0.220 176.694 176.300 0.289 0.000 1.132 2 D CA 0.880 55.010 54.000 0.217 0.000 0.907 2 D CB 1.084 41.970 40.800 0.144 0.000 1.195 2 D HN 0.627 nan 8.370 nan 0.000 0.429 3 G N -0.912 108.046 108.800 0.263 0.000 2.759 3 G HA2 0.610 4.590 3.960 0.034 0.000 0.297 3 G HA3 0.610 4.590 3.960 0.034 0.000 0.297 3 G C -1.225 173.864 174.900 0.315 0.000 1.434 3 G CA -0.641 44.622 45.100 0.272 0.000 0.980 3 G HN 0.503 nan 8.290 nan 0.000 0.531 4 K N 1.645 122.189 120.400 0.240 0.000 2.164 4 K HA 0.683 5.023 4.320 0.034 0.000 0.258 4 K C 1.209 177.840 176.600 0.052 0.000 0.951 4 K CA -0.825 55.563 56.287 0.170 0.000 0.844 4 K CB 1.227 33.776 32.500 0.081 0.000 1.099 4 K HN 0.508 nan 8.250 nan 0.000 0.435 5 I N 1.205 121.596 120.570 -0.298 0.000 2.248 5 I HA -0.239 3.951 4.170 0.034 0.000 0.248 5 I C 1.522 177.608 176.117 -0.052 0.000 1.107 5 I CA 2.345 63.453 61.300 -0.319 0.000 1.373 5 I CB -0.018 37.656 38.000 -0.544 0.000 1.055 5 I HN 0.997 nan 8.210 nan 0.000 0.418 6 D N 0.760 121.142 120.400 -0.030 0.000 2.358 6 D HA -0.035 4.625 4.640 0.034 0.000 0.241 6 D C 1.194 177.546 176.300 0.086 0.000 1.094 6 D CA 0.883 54.908 54.000 0.041 0.000 0.907 6 D CB -0.641 40.181 40.800 0.037 0.000 0.893 6 D HN 0.401 nan 8.370 nan 0.000 0.528 7 G N 0.333 109.178 108.800 0.075 0.000 2.291 7 G HA2 -0.195 3.785 3.960 0.034 0.000 0.271 7 G HA3 -0.195 3.785 3.960 0.034 0.000 0.271 7 G C 0.183 175.133 174.900 0.084 0.000 1.099 7 G CA 0.460 45.609 45.100 0.082 0.000 0.919 7 G HN 0.852 nan 8.290 nan 0.000 0.496 8 T N -2.790 111.811 114.554 0.078 0.000 2.887 8 T HA 1.043 5.414 4.350 0.034 0.000 0.292 8 T C 0.725 175.467 174.700 0.069 0.000 1.087 8 T CA 0.376 62.513 62.100 0.062 0.000 1.009 8 T CB 2.521 71.417 68.868 0.047 0.000 1.203 8 T HN 2.413 nan 8.240 nan 0.000 0.518 9 G N 0.390 109.214 108.800 0.041 0.000 2.549 9 G HA2 -0.070 3.910 3.960 0.034 0.000 0.404 9 G HA3 -0.070 3.910 3.960 0.034 0.000 0.404 9 G C 0.574 175.476 174.900 0.002 0.000 1.292 9 G CA 0.175 45.295 45.100 0.034 0.000 0.935 9 G HN 1.135 nan 8.290 nan 0.000 0.512 10 T N 0.189 114.724 114.554 -0.030 0.000 2.653 10 T HA -0.203 4.167 4.350 0.034 0.000 0.268 10 T C 1.884 176.460 174.700 -0.207 0.000 1.035 10 T CA 2.217 64.211 62.100 -0.176 0.000 1.154 10 T CB -0.420 68.308 68.868 -0.235 0.000 0.862 10 T HN 0.561 nan 8.240 nan 0.000 0.441 11 H N 0.638 119.666 119.070 -0.070 0.000 2.387 11 H HA 0.062 4.638 4.556 0.033 0.000 0.299 11 H C 2.567 177.856 175.328 -0.066 0.000 1.090 11 H CA 1.515 57.523 56.048 -0.067 0.000 1.332 11 H CB -0.348 29.425 29.762 0.020 0.000 1.386 11 H HN 0.423 nan 8.280 nan 0.000 0.516 12 A N 0.880 123.749 122.820 0.081 0.000 1.929 12 A HA -0.094 4.247 4.320 0.034 0.000 0.216 12 A C 2.512 180.093 177.584 -0.006 0.000 1.176 12 A CA 0.950 53.011 52.037 0.040 0.000 0.628 12 A CB -0.479 18.551 19.000 0.050 0.000 0.816 12 A HN 0.290 nan 8.150 nan 0.000 0.444 13 M N -0.215 119.357 119.600 -0.046 0.000 2.213 13 M HA -0.101 4.399 4.480 0.034 0.000 0.263 13 M C 1.837 178.081 176.300 -0.093 0.000 1.062 13 M CA 1.625 56.880 55.300 -0.075 0.000 1.105 13 M CB -0.438 32.093 32.600 -0.114 0.000 1.385 13 M HN 0.463 nan 8.290 nan 0.000 0.417 14 I N 0.022 120.511 120.570 -0.135 0.000 2.202 14 I HA -0.246 3.944 4.170 0.034 0.000 0.242 14 I C 2.373 178.470 176.117 -0.035 0.000 1.091 14 I CA 1.351 62.571 61.300 -0.133 0.000 1.368 14 I CB -0.590 37.277 38.000 -0.221 0.000 1.058 14 I HN 0.243 nan 8.210 nan 0.000 0.410 15 V N -2.192 117.720 119.914 -0.004 0.000 2.427 15 V HA -0.199 3.941 4.120 0.034 0.000 0.248 15 V C 2.317 178.428 176.094 0.028 0.000 1.051 15 V CA 2.143 64.458 62.300 0.026 0.000 1.048 15 V CB -1.561 30.274 31.823 0.020 0.000 0.666 15 V HN 0.329 nan 8.190 nan 0.000 0.456 16 T N -0.079 114.483 114.554 0.015 0.000 2.746 16 T HA -0.167 4.203 4.350 0.034 0.000 0.267 16 T C 2.064 176.777 174.700 0.021 0.000 1.039 16 T CA 1.956 64.069 62.100 0.021 0.000 1.142 16 T CB -0.324 68.551 68.868 0.011 0.000 0.866 16 T HN 0.495 nan 8.240 nan 0.000 0.444 17 Q N 0.461 120.265 119.800 0.006 0.000 2.119 17 Q HA 0.049 4.409 4.340 0.034 0.000 0.201 17 Q C 2.744 178.767 176.000 0.038 0.000 0.972 17 Q CA 1.421 57.230 55.803 0.009 0.000 0.847 17 Q CB -1.051 27.677 28.738 -0.017 0.000 0.903 17 Q HN 0.601 nan 8.270 nan 0.000 0.433 18 G N 0.443 109.273 108.800 0.049 0.000 2.450 18 G HA2 -0.190 3.790 3.960 0.034 0.000 0.220 18 G HA3 -0.190 3.790 3.960 0.034 0.000 0.220 18 G C 1.595 176.565 174.900 0.116 0.000 1.130 18 G CA 1.104 46.259 45.100 0.092 0.000 0.760 18 G HN 0.264 nan 8.290 nan 0.000 0.557 19 V N 0.925 120.895 119.914 0.093 0.000 2.302 19 V HA -0.139 4.001 4.120 0.034 0.000 0.243 19 V C 3.055 179.201 176.094 0.087 0.000 1.036 19 V CA 2.122 64.482 62.300 0.100 0.000 1.020 19 V CB -0.452 31.422 31.823 0.085 0.000 0.657 19 V HN 0.549 nan 8.190 nan 0.000 0.453 20 S N -0.014 115.724 115.700 0.063 0.000 2.402 20 S HA -0.219 4.271 4.470 0.034 0.000 0.233 20 S C 1.939 176.572 174.600 0.054 0.000 1.030 20 S CA 1.920 60.149 58.200 0.048 0.000 1.003 20 S CB -0.538 62.681 63.200 0.031 0.000 0.813 20 S HN 0.518 nan 8.310 nan 0.000 0.477 21 I N 0.375 120.989 120.570 0.072 0.000 2.252 21 I HA -0.086 4.104 4.170 0.034 0.000 0.245 21 I C 2.379 178.565 176.117 0.114 0.000 1.102 21 I CA 0.863 62.218 61.300 0.090 0.000 1.385 21 I CB -0.326 37.742 38.000 0.113 0.000 1.064 21 I HN 0.322 nan 8.210 nan 0.000 0.414 22 L N 0.832 122.142 121.223 0.146 0.000 2.131 22 L HA -0.194 4.166 4.340 0.034 0.000 0.210 22 L C 2.333 179.243 176.870 0.065 0.000 1.092 22 L CA 1.818 56.750 54.840 0.153 0.000 0.759 22 L CB -0.562 41.627 42.059 0.215 0.000 0.903 22 L HN 0.210 nan 8.230 nan 0.000 0.435 23 E N -0.584 119.652 120.200 0.060 0.000 2.017 23 E HA -0.205 4.165 4.350 0.034 0.000 0.193 23 E C 1.723 178.327 176.600 0.006 0.000 0.997 23 E CA 1.324 57.744 56.400 0.032 0.000 0.804 23 E CB -0.246 29.475 29.700 0.034 0.000 0.757 23 E HN 0.512 nan 8.360 nan 0.000 0.448 24 N N 1.094 119.801 118.700 0.011 0.000 2.430 24 N HA -0.122 4.638 4.740 0.034 0.000 0.186 24 N C 0.683 176.178 175.510 -0.026 0.000 1.032 24 N CA 1.016 54.065 53.050 -0.001 0.000 0.893 24 N CB -0.062 38.431 38.487 0.010 0.000 0.957 24 N HN 0.148 nan 8.380 nan 0.000 0.442 25 D N -0.486 119.880 120.400 -0.057 0.000 2.398 25 D HA 0.083 4.743 4.640 0.034 0.000 0.210 25 D C -0.016 176.137 176.300 -0.245 0.000 1.094 25 D CA -0.302 53.607 54.000 -0.150 0.000 0.839 25 D CB 0.177 40.858 40.800 -0.198 0.000 0.963 25 D HN 0.054 nan 8.370 nan 0.000 0.506 26 L N 1.395 122.527 121.223 -0.151 0.000 2.477 26 L HA 0.074 4.434 4.340 0.034 0.000 0.272 26 L C 0.673 177.487 176.870 -0.094 0.000 1.157 26 L CA 0.205 54.971 54.840 -0.123 0.000 0.889 26 L CB 0.525 42.565 42.059 -0.032 0.000 1.158 26 L HN -0.211 nan 8.230 nan 0.000 0.473 27 S N 3.560 119.202 115.700 -0.097 0.000 2.596 27 S HA 0.393 4.883 4.470 0.034 0.000 0.260 27 S C 1.322 175.909 174.600 -0.020 0.000 1.336 27 S CA 0.244 58.410 58.200 -0.056 0.000 0.993 27 S CB 0.992 64.166 63.200 -0.043 0.000 0.923 27 S HN 0.776 nan 8.310 nan 0.000 0.567 28 K N 1.684 122.076 120.400 -0.014 0.000 2.284 28 K HA 0.082 4.422 4.320 0.034 0.000 0.198 28 K C 1.138 177.738 176.600 0.001 0.000 1.048 28 K CA 0.959 57.242 56.287 -0.007 0.000 0.987 28 K CB -0.953 31.542 32.500 -0.008 0.000 0.800 28 K HN 0.872 nan 8.250 nan 0.000 0.486 29 N N 1.196 119.900 118.700 0.006 0.000 2.509 29 N HA -0.010 4.750 4.740 0.034 0.000 0.239 29 N C -0.885 174.643 175.510 0.029 0.000 1.215 29 N CA 0.136 53.195 53.050 0.014 0.000 0.882 29 N CB 0.327 38.823 38.487 0.016 0.000 1.189 29 N HN 0.403 nan 8.380 nan 0.000 0.490 30 E N 1.416 121.630 120.200 0.024 0.000 2.145 30 E HA 0.437 4.807 4.350 0.034 0.000 0.270 30 E C -2.387 174.208 176.600 -0.008 0.000 0.906 30 E CA -2.285 54.136 56.400 0.035 0.000 0.761 30 E CB 1.276 31.005 29.700 0.048 0.000 1.116 30 E HN 0.163 nan 8.360 nan 0.000 0.408 31 P HA -0.026 nan 4.420 nan 0.000 0.268 31 P C 0.462 177.719 177.300 -0.071 0.000 1.189 31 P CA 0.632 63.692 63.100 -0.067 0.000 0.771 31 P CB 0.665 32.290 31.700 -0.125 0.000 0.822 32 E N 1.166 121.333 120.200 -0.056 0.000 2.072 32 E HA -0.203 4.167 4.350 0.034 0.000 0.191 32 E C 1.960 178.524 176.600 -0.061 0.000 0.985 32 E CA 2.038 58.410 56.400 -0.047 0.000 0.801 32 E CB -1.502 28.177 29.700 -0.034 0.000 0.750 32 E HN 0.614 nan 8.360 nan 0.000 0.452 33 S N 0.340 115.993 115.700 -0.078 0.000 2.359 33 S HA -0.167 4.323 4.470 0.034 0.000 0.224 33 S C 2.256 176.786 174.600 -0.117 0.000 1.035 33 S CA 1.437 59.586 58.200 -0.085 0.000 1.018 33 S CB -0.680 62.463 63.200 -0.095 0.000 0.876 33 S HN 0.377 nan 8.310 nan 0.000 0.448 34 V N 2.184 121.987 119.914 -0.186 0.000 2.343 34 V HA -0.147 3.994 4.120 0.034 0.000 0.247 34 V C 2.964 178.989 176.094 -0.115 0.000 1.051 34 V CA 2.144 64.305 62.300 -0.232 0.000 1.036 34 V CB -0.767 30.827 31.823 -0.381 0.000 0.654 34 V HN 0.445 nan 8.190 nan 0.000 0.451 35 R N -0.217 120.238 120.500 -0.076 0.000 2.120 35 R HA -0.190 4.171 4.340 0.034 0.000 0.234 35 R C 2.418 178.706 176.300 -0.020 0.000 1.123 35 R CA 1.768 57.850 56.100 -0.031 0.000 0.975 35 R CB -0.191 30.095 30.300 -0.024 0.000 0.866 35 R HN 0.534 nan 8.270 nan 0.000 0.446 36 K N 0.311 120.693 120.400 -0.030 0.000 2.025 36 K HA -0.119 4.222 4.320 0.034 0.000 0.207 36 K C 1.447 178.048 176.600 0.002 0.000 1.049 36 K CA 1.946 58.221 56.287 -0.019 0.000 0.933 36 K CB -0.051 32.432 32.500 -0.028 0.000 0.714 36 K HN 0.157 nan 8.250 nan 0.000 0.438 37 N N 0.782 119.492 118.700 0.016 0.000 2.120 37 N HA -0.167 4.593 4.740 0.034 0.000 0.188 37 N C 1.651 177.245 175.510 0.139 0.000 1.024 37 N CA 1.077 54.199 53.050 0.121 0.000 0.852 37 N CB -0.146 38.378 38.487 0.060 0.000 1.003 37 N HN 0.108 nan 8.380 nan 0.000 0.424 38 L N 1.444 122.701 121.223 0.057 0.000 2.187 38 L HA -0.129 4.231 4.340 0.034 0.000 0.213 38 L C 1.665 178.588 176.870 0.089 0.000 1.100 38 L CA 1.688 56.577 54.840 0.082 0.000 0.765 38 L CB -0.358 41.737 42.059 0.059 0.000 0.904 38 L HN 0.102 nan 8.230 nan 0.000 0.437 39 E N 0.049 120.284 120.200 0.058 0.000 2.047 39 E HA -0.150 4.220 4.350 0.034 0.000 0.191 39 E C 2.343 178.971 176.600 0.048 0.000 0.987 39 E CA 1.635 58.060 56.400 0.040 0.000 0.799 39 E CB -0.350 29.357 29.700 0.011 0.000 0.752 39 E HN 0.594 nan 8.360 nan 0.000 0.449 40 I N 0.755 121.351 120.570 0.044 0.000 2.151 40 I HA -0.290 3.900 4.170 0.034 0.000 0.243 40 I C 2.497 178.692 176.117 0.130 0.000 1.080 40 I CA 0.828 62.126 61.300 -0.002 0.000 1.339 40 I CB -0.388 37.522 38.000 -0.149 0.000 1.039 40 I HN 0.097 nan 8.210 nan 0.000 0.409 41 L N 1.148 122.542 121.223 0.284 0.000 2.012 41 L HA -0.217 4.143 4.340 0.034 0.000 0.210 41 L C 2.468 179.445 176.870 0.177 0.000 1.073 41 L CA 1.940 56.967 54.840 0.312 0.000 0.748 41 L CB -0.634 41.600 42.059 0.291 0.000 0.891 41 L HN 0.093 nan 8.230 nan 0.000 0.431 42 K N -0.712 119.764 120.400 0.126 0.000 2.147 42 K HA -0.197 4.143 4.320 0.034 0.000 0.205 42 K C 1.949 178.595 176.600 0.078 0.000 1.049 42 K CA 1.508 57.849 56.287 0.090 0.000 0.936 42 K CB -0.161 32.379 32.500 0.067 0.000 0.722 42 K HN 0.434 nan 8.250 nan 0.000 0.446 43 E N 0.537 120.777 120.200 0.068 0.000 2.333 43 E HA -0.096 4.274 4.350 0.034 0.000 0.198 43 E C 0.374 177.016 176.600 0.070 0.000 1.007 43 E CA 0.618 57.048 56.400 0.050 0.000 0.845 43 E CB 0.160 29.873 29.700 0.022 0.000 0.766 43 E HN 0.259 nan 8.360 nan 0.000 0.507 44 N N 0.033 118.792 118.700 0.098 0.000 2.480 44 N HA 0.044 4.804 4.740 0.034 0.000 0.281 44 N C 0.585 176.171 175.510 0.126 0.000 1.381 44 N CA -0.023 53.096 53.050 0.115 0.000 0.903 44 N CB 0.728 39.292 38.487 0.128 0.000 1.274 44 N HN 0.100 nan 8.380 nan 0.000 0.505 45 M N 0.284 119.957 119.600 0.121 0.000 2.175 45 M HA -0.090 4.410 4.480 0.034 0.000 0.264 45 M C 1.976 178.361 176.300 0.142 0.000 1.063 45 M CA 1.725 57.092 55.300 0.112 0.000 1.119 45 M CB -0.541 32.114 32.600 0.092 0.000 1.377 45 M HN 0.331 nan 8.290 nan 0.000 0.415 46 H N -0.789 118.307 119.070 0.044 0.000 2.319 46 H HA -0.166 4.410 4.556 0.034 0.000 0.299 46 H C 1.409 176.774 175.328 0.062 0.000 1.092 46 H CA 1.846 57.920 56.048 0.043 0.000 1.302 46 H CB 0.286 30.069 29.762 0.036 0.000 1.373 46 H HN 0.356 nan 8.280 nan 0.000 0.497 47 E N 0.633 120.830 120.200 -0.005 0.000 2.150 47 E HA -0.108 4.262 4.350 0.034 0.000 0.193 47 E C 2.196 178.791 176.600 -0.009 0.000 0.985 47 E CA 0.532 56.935 56.400 0.006 0.000 0.814 47 E CB -0.213 29.539 29.700 0.087 0.000 0.752 47 E HN 0.374 nan 8.360 nan 0.000 0.466 48 L N 0.529 121.755 121.223 0.005 0.000 2.083 48 L HA -0.212 4.148 4.340 0.034 0.000 0.209 48 L C 1.928 178.747 176.870 -0.084 0.000 1.083 48 L CA 1.758 56.572 54.840 -0.043 0.000 0.752 48 L CB -0.115 41.955 42.059 0.019 0.000 0.899 48 L HN 0.079 nan 8.230 nan 0.000 0.433 49 Q N -0.962 118.822 119.800 -0.027 0.000 2.123 49 Q HA -0.103 4.257 4.340 0.034 0.000 0.199 49 Q C 2.264 178.234 176.000 -0.051 0.000 0.966 49 Q CA 1.536 57.334 55.803 -0.009 0.000 0.845 49 Q CB -0.126 28.650 28.738 0.064 0.000 0.907 49 Q HN 0.524 nan 8.270 nan 0.000 0.439 50 L N -0.576 120.595 121.223 -0.087 0.000 2.056 50 L HA -0.109 4.251 4.340 0.034 0.000 0.207 50 L C 2.317 179.013 176.870 -0.289 0.000 1.078 50 L CA 1.164 55.964 54.840 -0.067 0.000 0.749 50 L CB -0.659 41.414 42.059 0.024 0.000 0.901 50 L HN 0.352 nan 8.230 nan 0.000 0.433 51 G N -0.651 107.693 108.800 -0.761 0.000 2.422 51 G HA2 -0.266 3.714 3.960 0.034 0.000 0.218 51 G HA3 -0.266 3.714 3.960 0.034 0.000 0.218 51 G C 1.786 176.345 174.900 -0.569 0.000 1.140 51 G CA 0.919 45.258 45.100 -1.268 0.000 0.775 51 G HN 0.487 nan 8.290 nan 0.000 0.545 52 S N 0.611 116.122 115.700 -0.315 0.000 2.447 52 S HA -0.100 4.390 4.470 0.034 0.000 0.233 52 S C 2.205 176.739 174.600 -0.110 0.000 1.006 52 S CA 2.012 60.123 58.200 -0.149 0.000 0.957 52 S CB -0.458 62.725 63.200 -0.029 0.000 0.773 52 S HN 0.462 nan 8.310 nan 0.000 0.507 53 T N -2.745 111.752 114.554 -0.094 0.000 3.034 53 T HA 0.166 4.537 4.350 0.034 0.000 0.248 53 T C 1.539 176.182 174.700 -0.094 0.000 1.040 53 T CA 0.324 62.412 62.100 -0.020 0.000 1.107 53 T CB -0.865 68.078 68.868 0.124 0.000 0.932 53 T HN 0.358 nan 8.240 nan 0.000 0.474 54 Y N 3.816 124.001 120.300 -0.192 0.000 2.151 54 Y HA -0.005 4.565 4.550 0.033 0.000 0.284 54 Y C -1.072 174.704 175.900 -0.206 0.000 1.166 54 Y CA 1.202 59.265 58.100 -0.061 0.000 1.163 54 Y CB -1.282 37.184 38.460 0.011 0.000 0.974 54 Y HN 0.190 nan 8.280 nan 0.000 0.511 55 P HA -0.163 nan 4.420 nan 0.000 0.219 55 P C 0.878 177.787 177.300 -0.652 0.000 1.144 55 P CA 2.134 64.842 63.100 -0.653 0.000 0.806 55 P CB -0.058 30.930 31.700 -1.186 0.000 0.771 56 D N -2.852 117.037 120.400 -0.852 0.000 2.363 56 D HA -0.047 4.613 4.640 0.034 0.000 0.220 56 D C 0.699 176.340 176.300 -1.099 0.000 0.994 56 D CA 0.882 54.257 54.000 -1.042 0.000 0.890 56 D CB -0.156 40.016 40.800 -1.047 0.000 0.906 56 D HN 0.358 nan 8.370 nan 0.000 0.530 57 Y N -0.589 119.422 120.300 -0.481 0.000 2.588 57 Y HA 0.174 4.744 4.550 0.034 0.000 0.247 57 Y C 0.377 175.990 175.900 -0.477 0.000 1.157 57 Y CA -0.824 57.041 58.100 -0.391 0.000 1.215 57 Y CB 0.837 39.093 38.460 -0.340 0.000 1.245 57 Y HN -0.271 nan 8.280 nan 0.000 0.534 58 D N 2.527 122.674 120.400 -0.421 0.000 2.295 58 D HA 0.207 4.867 4.640 0.034 0.000 0.248 58 D C 0.053 176.380 176.300 0.045 0.000 1.154 58 D CA 0.066 53.965 54.000 -0.169 0.000 0.857 58 D CB 0.838 41.647 40.800 0.014 0.000 1.117 58 D HN 0.223 nan 8.370 nan 0.000 0.468 59 K N 3.374 123.833 120.400 0.098 0.000 2.363 59 K HA 0.179 4.519 4.320 0.034 0.000 0.289 59 K C -0.040 176.631 176.600 0.118 0.000 1.063 59 K CA -0.373 55.979 56.287 0.109 0.000 0.967 59 K CB -0.134 32.425 32.500 0.098 0.000 0.987 59 K HN 0.481 nan 8.250 nan 0.000 0.473 60 N N 0.159 118.935 118.700 0.127 0.000 2.906 60 N HA 0.625 5.385 4.740 0.034 0.000 0.327 60 N C 0.814 176.342 175.510 0.031 0.000 1.344 60 N CA -0.109 53.013 53.050 0.120 0.000 0.823 60 N CB 1.732 40.377 38.487 0.263 0.000 1.351 60 N HN 0.498 nan 8.380 nan 0.000 0.604 61 A N -0.440 122.331 122.820 -0.082 0.000 2.251 61 A HA 0.111 4.451 4.320 0.034 0.000 0.209 61 A C -0.391 177.021 177.584 -0.287 0.000 1.187 61 A CA 0.438 52.349 52.037 -0.210 0.000 0.823 61 A CB -0.633 18.164 19.000 -0.339 0.000 0.846 61 A HN 0.529 nan 8.150 nan 0.000 0.486 62 Y N 1.610 121.921 120.300 0.018 0.000 2.751 62 Y HA 0.127 4.696 4.550 0.033 0.000 0.333 62 Y C 0.959 176.887 175.900 0.045 0.000 1.122 62 Y CA -0.849 57.283 58.100 0.052 0.000 1.367 62 Y CB 0.443 38.968 38.460 0.109 0.000 1.242 62 Y HN 0.469 nan 8.280 nan 0.000 0.505 63 D N 1.219 121.668 120.400 0.082 0.000 2.315 63 D HA -0.194 4.466 4.640 0.034 0.000 0.211 63 D C 0.678 176.945 176.300 -0.054 0.000 0.977 63 D CA 1.312 55.319 54.000 0.012 0.000 0.894 63 D CB 0.258 41.047 40.800 -0.017 0.000 0.910 63 D HN 0.494 nan 8.370 nan 0.000 0.490 64 L N -0.746 120.470 121.223 -0.012 0.000 3.393 64 L HA 0.110 4.470 4.340 0.034 0.000 0.319 64 L C -0.601 176.238 176.870 -0.051 0.000 1.309 64 L CA -0.736 54.012 54.840 -0.154 0.000 0.962 64 L CB 0.387 42.383 42.059 -0.106 0.000 1.391 64 L HN -0.206 nan 8.230 nan 0.000 0.607 65 Y N -1.054 119.241 120.300 -0.008 0.000 3.721 65 Y HA -0.350 4.220 4.550 0.033 0.000 0.218 65 Y C 1.713 177.716 175.900 0.172 0.000 1.188 65 Y CA 0.572 58.600 58.100 -0.119 0.000 1.607 65 Y CB -2.526 35.745 38.460 -0.316 0.000 1.496 65 Y HN 0.391 nan 8.280 nan 0.000 0.626 66 Q N 0.681 120.677 119.800 0.328 0.000 2.096 66 Q HA -0.162 4.198 4.340 0.034 0.000 0.204 66 Q C 1.893 178.059 176.000 0.276 0.000 0.982 66 Q CA 1.912 57.887 55.803 0.287 0.000 0.850 66 Q CB -0.201 28.714 28.738 0.295 0.000 0.901 66 Q HN 0.694 nan 8.270 nan 0.000 0.422 67 D N -0.820 119.594 120.400 0.023 0.000 2.378 67 D HA -0.178 4.483 4.640 0.034 0.000 0.222 67 D C 0.678 177.180 176.300 0.336 0.000 0.980 67 D CA 0.916 54.881 54.000 -0.059 0.000 0.907 67 D CB -0.500 40.009 40.800 -0.485 0.000 0.899 67 D HN 0.519 nan 8.370 nan 0.000 0.527 68 H N -1.247 118.005 119.070 0.303 0.000 2.547 68 H HA 0.156 4.732 4.556 0.034 0.000 0.266 68 H C -0.103 175.262 175.328 0.062 0.000 0.988 68 H CA -0.115 56.065 56.048 0.219 0.000 1.147 68 H CB 0.133 29.935 29.762 0.067 0.000 1.365 68 H HN 0.093 nan 8.280 nan 0.000 0.589 69 F N -0.318 119.828 119.950 0.327 0.000 2.613 69 F HA 0.370 4.917 4.527 0.032 0.000 0.342 69 F C -0.779 175.219 175.800 0.331 0.000 1.066 69 F CA -1.028 57.129 58.000 0.261 0.000 1.002 69 F CB 1.597 40.664 39.000 0.112 0.000 1.319 69 F HN -0.026 nan 8.300 nan 0.000 0.495 70 W N 1.801 123.233 121.300 0.220 0.000 4.316 70 W HA 0.204 4.880 4.660 0.028 0.000 0.283 70 W C -2.020 174.541 176.519 0.071 0.000 1.252 70 W CA -1.180 56.230 57.345 0.108 0.000 1.358 70 W CB 0.570 30.069 29.460 0.065 0.000 1.144 70 W HN 0.376 nan 8.180 nan 0.000 0.466 71 D N 7.793 128.003 120.400 -0.315 0.000 2.393 71 D HA 0.335 4.995 4.640 0.034 0.000 0.232 71 D C -0.809 174.958 176.300 -0.889 0.000 1.192 71 D CA -1.828 51.910 54.000 -0.437 0.000 0.882 71 D CB 1.654 42.326 40.800 -0.214 0.000 1.038 71 D HN 0.154 nan 8.370 nan 0.000 0.499 72 P HA -0.065 nan 4.420 nan 0.000 0.228 72 P C -0.162 176.806 177.300 -0.553 0.000 1.151 72 P CA 0.493 62.878 63.100 -1.192 0.000 0.770 72 P CB 0.470 31.715 31.700 -0.758 0.000 0.786 83 S N -1.065 114.748 115.700 0.189 0.000 2.407 83 S HA -0.250 4.240 4.470 0.034 0.000 0.235 83 S C 1.250 175.968 174.600 0.197 0.000 1.036 83 S CA 1.197 59.499 58.200 0.170 0.000 1.013 83 S CB -0.864 62.416 63.200 0.132 0.000 0.820 83 S HN 0.642 nan 8.310 nan 0.000 0.476 84 W N 1.593 122.887 121.300 -0.010 0.000 2.338 84 W HA -0.187 4.491 4.660 0.029 0.000 0.304 84 W C 1.113 177.625 176.519 -0.012 0.000 1.212 84 W CA 1.221 58.502 57.345 -0.107 0.000 1.264 84 W CB -0.427 28.812 29.460 -0.369 0.000 1.142 84 W HN 0.439 nan 8.180 nan 0.000 0.512 85 Y N 0.386 120.885 120.300 0.331 0.000 2.490 85 Y HA 0.030 4.599 4.550 0.031 0.000 0.281 85 Y C 2.222 178.340 175.900 0.363 0.000 1.174 85 Y CA 0.196 58.492 58.100 0.328 0.000 1.295 85 Y CB -0.309 38.360 38.460 0.349 0.000 1.062 85 Y HN -0.192 nan 8.280 nan 0.000 0.522 86 L N -1.151 120.276 121.223 0.340 0.000 2.492 86 L HA 0.024 4.384 4.340 0.034 0.000 0.223 86 L C 2.033 178.870 176.870 -0.055 0.000 1.132 86 L CA 0.734 55.719 54.840 0.241 0.000 0.850 86 L CB -0.073 42.050 42.059 0.107 0.000 0.966 86 L HN 0.202 nan 8.230 nan 0.000 0.454 87 A N -2.036 120.775 122.820 -0.015 0.000 2.358 87 A HA 0.262 4.603 4.320 0.034 0.000 0.223 87 A C -0.008 177.449 177.584 -0.212 0.000 1.218 87 A CA 0.044 51.948 52.037 -0.222 0.000 0.942 87 A CB 0.348 19.198 19.000 -0.251 0.000 1.005 87 A HN 0.203 nan 8.150 nan 0.000 0.514 88 Y N -0.154 120.208 120.300 0.104 0.000 2.545 88 Y HA 0.461 5.030 4.550 0.032 0.000 0.348 88 Y C 0.641 176.852 175.900 0.519 0.000 1.002 88 Y CA -0.723 57.486 58.100 0.181 0.000 1.039 88 Y CB 1.796 40.127 38.460 -0.215 0.000 1.271 88 Y HN 0.102 nan 8.280 nan 0.000 0.467 89 S N 3.147 119.199 115.700 0.587 0.000 2.549 89 S HA 0.378 4.868 4.470 0.034 0.000 0.283 89 S C -0.306 174.504 174.600 0.351 0.000 1.320 89 S CA -0.597 57.833 58.200 0.383 0.000 1.058 89 S CB -0.216 63.167 63.200 0.304 0.000 0.882 89 S HN 0.503 nan 8.310 nan 0.000 0.498 90 I N 5.174 125.795 120.570 0.085 0.000 2.575 90 I HA 0.273 4.463 4.170 0.034 0.000 0.285 90 I C -1.708 174.388 176.117 -0.035 0.000 1.085 90 I CA -2.249 58.980 61.300 -0.118 0.000 1.403 90 I CB 0.624 38.429 38.000 -0.326 0.000 1.409 90 I HN 0.548 nan 8.210 nan 0.000 0.557 91 P HA 0.180 nan 4.420 nan 0.000 0.275 91 P C -1.246 176.067 177.300 0.023 0.000 1.228 91 P CA -0.297 62.884 63.100 0.135 0.000 0.786 91 P CB 0.832 32.648 31.700 0.193 0.000 0.927 92 D N 0.328 120.733 120.400 0.008 0.000 2.348 92 D HA 0.484 5.144 4.640 0.034 0.000 0.249 92 D C 0.470 176.667 176.300 -0.171 0.000 1.110 92 D CA 0.279 54.177 54.000 -0.171 0.000 0.967 92 D CB 0.688 41.315 40.800 -0.288 0.000 1.139 92 D HN 0.385 nan 8.370 nan 0.000 0.466 93 T N -3.295 111.133 114.554 -0.210 0.000 2.864 93 T HA 0.532 4.902 4.350 0.034 0.000 0.289 93 T C 1.322 175.884 174.700 -0.230 0.000 1.082 93 T CA -0.710 61.316 62.100 -0.123 0.000 1.009 93 T CB 1.297 70.103 68.868 -0.103 0.000 1.234 93 T HN 0.258 nan 8.240 nan 0.000 0.526 94 G N -0.118 108.645 108.800 -0.062 0.000 2.469 94 G HA2 -0.223 3.757 3.960 0.034 0.000 0.220 94 G HA3 -0.223 3.757 3.960 0.034 0.000 0.220 94 G C 1.230 175.946 174.900 -0.307 0.000 1.136 94 G CA 0.926 46.005 45.100 -0.036 0.000 0.759 94 G HN 0.804 nan 8.290 nan 0.000 0.562 95 E N 1.082 120.858 120.200 -0.706 0.000 2.017 95 E HA -0.170 4.200 4.350 0.034 0.000 0.193 95 E C 2.833 179.099 176.600 -0.556 0.000 0.997 95 E CA 1.459 57.320 56.400 -0.898 0.000 0.804 95 E CB -0.632 27.918 29.700 -1.916 0.000 0.757 95 E HN 0.365 nan 8.360 nan 0.000 0.448 96 S N 0.282 115.665 115.700 -0.528 0.000 2.380 96 S HA -0.229 4.261 4.470 0.034 0.000 0.229 96 S C 1.907 176.259 174.600 -0.413 0.000 1.043 96 S CA 1.654 59.617 58.200 -0.394 0.000 1.038 96 S CB -0.195 62.796 63.200 -0.347 0.000 0.872 96 S HN 0.245 nan 8.310 nan 0.000 0.456 97 Q N 0.675 120.159 119.800 -0.526 0.000 2.123 97 Q HA 0.072 4.433 4.340 0.034 0.000 0.199 97 Q C 2.407 178.160 176.000 -0.411 0.000 0.966 97 Q CA 1.310 56.708 55.803 -0.675 0.000 0.845 97 Q CB -0.542 27.370 28.738 -1.376 0.000 0.907 97 Q HN 0.680 nan 8.270 nan 0.000 0.439 98 I N 0.521 120.918 120.570 -0.289 0.000 2.145 98 I HA -0.339 3.852 4.170 0.034 0.000 0.244 98 I C 2.557 178.629 176.117 -0.074 0.000 1.075 98 I CA 1.426 62.638 61.300 -0.147 0.000 1.332 98 I CB -0.348 37.538 38.000 -0.189 0.000 1.033 98 I HN 0.178 nan 8.210 nan 0.000 0.410 99 R N 0.524 120.967 120.500 -0.095 0.000 2.092 99 R HA -0.169 4.191 4.340 0.034 0.000 0.231 99 R C 2.403 178.631 176.300 -0.119 0.000 1.119 99 R CA 1.187 57.297 56.100 0.016 0.000 0.970 99 R CB -0.169 30.108 30.300 -0.038 0.000 0.864 99 R HN 0.333 nan 8.270 nan 0.000 0.440 100 K N -0.105 120.118 120.400 -0.297 0.000 2.031 100 K HA -0.102 4.238 4.320 0.034 0.000 0.205 100 K C 1.693 177.969 176.600 -0.540 0.000 1.049 100 K CA 1.213 57.214 56.287 -0.478 0.000 0.939 100 K CB 0.003 32.089 32.500 -0.691 0.000 0.717 100 K HN 0.004 nan 8.250 nan 0.000 0.438 101 F N 1.337 121.088 119.950 -0.331 0.000 2.259 101 F HA -0.037 4.511 4.527 0.035 0.000 0.298 101 F C 2.541 178.198 175.800 -0.239 0.000 1.088 101 F CA 0.790 58.606 58.000 -0.306 0.000 1.358 101 F CB -0.318 38.572 39.000 -0.184 0.000 1.040 101 F HN 0.012 nan 8.300 nan 0.000 0.505 102 S N -0.098 115.580 115.700 -0.037 0.000 2.382 102 S HA -0.163 4.327 4.470 0.034 0.000 0.228 102 S C 2.394 176.905 174.600 -0.149 0.000 1.027 102 S CA 1.007 59.142 58.200 -0.108 0.000 0.991 102 S CB -0.605 62.533 63.200 -0.102 0.000 0.823 102 S HN 0.355 nan 8.310 nan 0.000 0.469 103 A N 1.371 124.083 122.820 -0.181 0.000 1.902 103 A HA 0.006 4.347 4.320 0.034 0.000 0.217 103 A C 2.087 179.599 177.584 -0.120 0.000 1.181 103 A CA 1.104 53.044 52.037 -0.161 0.000 0.623 103 A CB -0.637 18.247 19.000 -0.193 0.000 0.818 103 A HN 0.457 nan 8.150 nan 0.000 0.443 104 L N -0.970 120.104 121.223 -0.248 0.000 2.072 104 L HA -0.128 4.232 4.340 0.034 0.000 0.205 104 L C 3.109 179.986 176.870 0.012 0.000 1.079 104 L CA 0.892 55.530 54.840 -0.336 0.000 0.752 104 L CB -0.616 40.824 42.059 -1.031 0.000 0.906 104 L HN 0.429 nan 8.230 nan 0.000 0.436 105 A N 0.332 123.215 122.820 0.106 0.000 1.883 105 A HA -0.230 4.110 4.320 0.034 0.000 0.217 105 A C 2.408 180.297 177.584 0.509 0.000 1.186 105 A CA 1.649 53.877 52.037 0.319 0.000 0.624 105 A CB -0.508 18.499 19.000 0.012 0.000 0.822 105 A HN 0.307 nan 8.150 nan 0.000 0.444 106 R N -2.327 118.419 120.500 0.411 0.000 2.081 106 R HA -0.146 4.214 4.340 0.034 0.000 0.235 106 R C 2.195 178.660 176.300 0.274 0.000 1.131 106 R CA 1.682 57.972 56.100 0.318 0.000 0.960 106 R CB -0.538 29.819 30.300 0.096 0.000 0.856 106 R HN 0.723 nan 8.270 nan 0.000 0.436 107 Y N 2.120 122.492 120.300 0.121 0.000 2.145 107 Y HA -0.228 4.342 4.550 0.034 0.000 0.286 107 Y C 2.163 178.148 175.900 0.141 0.000 1.145 107 Y CA 1.589 59.743 58.100 0.091 0.000 1.148 107 Y CB 0.005 38.481 38.460 0.027 0.000 0.981 107 Y HN -0.045 nan 8.280 nan 0.000 0.507 108 E N -0.314 120.017 120.200 0.219 0.000 2.110 108 E HA -0.260 4.110 4.350 0.034 0.000 0.193 108 E C 2.081 178.690 176.600 0.015 0.000 0.988 108 E CA 1.143 57.604 56.400 0.102 0.000 0.804 108 E CB -0.953 28.942 29.700 0.324 0.000 0.745 108 E HN 0.681 nan 8.360 nan 0.000 0.458 109 W N 1.794 123.117 121.300 0.039 0.000 2.354 109 W HA -0.291 4.389 4.660 0.034 0.000 0.315 109 W C 2.450 178.931 176.519 -0.063 0.000 1.206 109 W CA 2.832 60.210 57.345 0.055 0.000 1.290 109 W CB -0.557 29.041 29.460 0.230 0.000 1.152 109 W HN 0.185 nan 8.180 nan 0.000 0.489 110 Q N 1.351 121.282 119.800 0.219 0.000 2.308 110 Q HA -0.250 4.110 4.340 0.034 0.000 0.209 110 Q C 1.880 177.835 176.000 -0.074 0.000 0.985 110 Q CA 2.523 58.373 55.803 0.079 0.000 0.881 110 Q CB -1.007 27.741 28.738 0.015 0.000 0.917 110 Q HN 0.699 nan 8.270 nan 0.000 0.443 111 R N -3.476 116.899 120.500 -0.208 0.000 2.508 111 R HA 0.519 4.880 4.340 0.034 0.000 0.300 111 R C 1.426 177.530 176.300 -0.326 0.000 0.970 111 R CA 0.599 56.546 56.100 -0.254 0.000 1.102 111 R CB 0.400 30.507 30.300 -0.320 0.000 1.246 111 R HN 0.508 nan 8.270 nan 0.000 0.539 112 G N 1.284 109.762 108.800 -0.537 0.000 2.491 112 G HA2 -0.302 3.679 3.960 0.034 0.000 0.203 112 G HA3 -0.302 3.679 3.960 0.034 0.000 0.203 112 G C -0.278 173.981 174.900 -1.068 0.000 1.052 112 G CA -0.177 44.430 45.100 -0.821 0.000 0.675 112 G HN 0.299 nan 8.290 nan 0.000 0.504 113 N N 1.565 119.911 118.700 -0.590 0.000 2.454 113 N HA 0.254 5.014 4.740 0.034 0.000 0.285 113 N C 1.030 176.288 175.510 -0.420 0.000 1.233 113 N CA 0.001 52.806 53.050 -0.408 0.000 1.036 113 N CB -0.322 38.056 38.487 -0.183 0.000 1.423 113 N HN 0.448 nan 8.380 nan 0.000 0.495 114 Y N 1.696 121.816 120.300 -0.301 0.000 2.314 114 Y HA -0.045 4.525 4.550 0.033 0.000 0.293 114 Y C 2.193 178.008 175.900 -0.143 0.000 1.129 114 Y CA 0.752 58.587 58.100 -0.442 0.000 1.201 114 Y CB -0.117 37.926 38.460 -0.695 0.000 0.999 114 Y HN 0.376 nan 8.280 nan 0.000 0.541 115 K N 0.620 121.033 120.400 0.021 0.000 2.002 115 K HA -0.248 4.092 4.320 0.034 0.000 0.209 115 K C 2.285 178.903 176.600 0.030 0.000 1.048 115 K CA 1.810 58.115 56.287 0.031 0.000 0.930 115 K CB -0.185 32.306 32.500 -0.015 0.000 0.714 115 K HN 0.324 nan 8.250 nan 0.000 0.438 116 Q N -0.583 119.195 119.800 -0.036 0.000 2.172 116 Q HA -0.060 4.301 4.340 0.034 0.000 0.200 116 Q C 1.854 177.875 176.000 0.035 0.000 0.964 116 Q CA 1.110 56.853 55.803 -0.100 0.000 0.855 116 Q CB -0.125 28.492 28.738 -0.201 0.000 0.918 116 Q HN 0.421 nan 8.270 nan 0.000 0.444 117 A N 0.204 123.139 122.820 0.192 0.000 1.892 117 A HA -0.229 4.111 4.320 0.034 0.000 0.218 117 A C 2.227 180.053 177.584 0.403 0.000 1.188 117 A CA 2.148 54.446 52.037 0.435 0.000 0.631 117 A CB -1.195 18.163 19.000 0.597 0.000 0.822 117 A HN 0.495 nan 8.150 nan 0.000 0.447 118 T N -0.975 113.798 114.554 0.364 0.000 2.746 118 T HA -0.142 4.228 4.350 0.034 0.000 0.267 118 T C 1.601 176.367 174.700 0.110 0.000 1.039 118 T CA 1.514 63.772 62.100 0.263 0.000 1.142 118 T CB -0.422 68.609 68.868 0.273 0.000 0.866 118 T HN 0.455 nan 8.240 nan 0.000 0.444 119 F N 0.908 120.826 119.950 -0.053 0.000 2.069 119 F HA -0.191 4.356 4.527 0.033 0.000 0.298 119 F C 2.104 177.818 175.800 -0.144 0.000 1.113 119 F CA 1.296 59.200 58.000 -0.161 0.000 1.214 119 F CB -0.445 38.383 39.000 -0.286 0.000 0.978 119 F HN 0.084 nan 8.300 nan 0.000 0.474 120 Y N 0.009 120.381 120.300 0.121 0.000 2.114 120 Y HA -0.258 4.313 4.550 0.035 0.000 0.282 120 Y C 2.315 178.109 175.900 -0.177 0.000 1.165 120 Y CA 1.645 59.746 58.100 0.002 0.000 1.148 120 Y CB -1.357 37.212 38.460 0.181 0.000 0.972 120 Y HN 0.200 nan 8.280 nan 0.000 0.504 121 L N -0.008 121.210 121.223 -0.008 0.000 2.012 121 L HA -0.097 4.264 4.340 0.034 0.000 0.210 121 L C 2.466 179.206 176.870 -0.217 0.000 1.073 121 L CA 2.292 56.995 54.840 -0.227 0.000 0.748 121 L CB -1.240 40.529 42.059 -0.483 0.000 0.891 121 L HN 0.199 nan 8.230 nan 0.000 0.431 122 G N -1.253 107.411 108.800 -0.227 0.000 2.442 122 G HA2 -0.264 3.716 3.960 0.034 0.000 0.219 122 G HA3 -0.264 3.716 3.960 0.034 0.000 0.219 122 G C 1.455 176.165 174.900 -0.316 0.000 1.141 122 G CA 0.873 45.820 45.100 -0.255 0.000 0.763 122 G HN 0.549 nan 8.290 nan 0.000 0.554 123 E N 0.498 120.415 120.200 -0.473 0.000 2.047 123 E HA -0.072 4.299 4.350 0.034 0.000 0.191 123 E C 3.021 179.448 176.600 -0.289 0.000 0.987 123 E CA 0.738 56.785 56.400 -0.588 0.000 0.799 123 E CB -0.233 28.774 29.700 -1.155 0.000 0.752 123 E HN 0.393 nan 8.360 nan 0.000 0.449 124 A N 1.495 124.220 122.820 -0.159 0.000 1.917 124 A HA -0.219 4.121 4.320 0.034 0.000 0.219 124 A C 2.125 179.716 177.584 0.013 0.000 1.182 124 A CA 1.601 53.667 52.037 0.049 0.000 0.633 124 A CB -0.384 18.601 19.000 -0.025 0.000 0.819 124 A HN 0.148 nan 8.150 nan 0.000 0.448 125 M N -1.325 118.241 119.600 -0.056 0.000 2.374 125 M HA -0.063 4.437 4.480 0.034 0.000 0.264 125 M C 1.802 178.145 176.300 0.072 0.000 1.067 125 M CA 1.614 56.921 55.300 0.011 0.000 1.103 125 M CB -1.583 31.018 32.600 0.003 0.000 1.402 125 M HN 0.778 nan 8.290 nan 0.000 0.444 126 H N -0.010 118.983 119.070 -0.128 0.000 2.293 126 H HA -0.196 4.380 4.556 0.033 0.000 0.300 126 H C 1.683 176.848 175.328 -0.271 0.000 1.082 126 H CA 2.331 58.190 56.048 -0.315 0.000 1.308 126 H CB -0.188 29.141 29.762 -0.722 0.000 1.375 126 H HN 0.278 nan 8.280 nan 0.000 0.495 127 Y N -0.898 119.345 120.300 -0.095 0.000 2.128 127 Y HA -0.216 4.355 4.550 0.035 0.000 0.284 127 Y C 2.492 178.314 175.900 -0.130 0.000 1.154 127 Y CA 1.512 59.518 58.100 -0.157 0.000 1.149 127 Y CB -0.809 37.576 38.460 -0.125 0.000 0.976 127 Y HN 0.301 nan 8.280 nan 0.000 0.505 128 F N 0.558 120.485 119.950 -0.037 0.000 2.069 128 F HA -0.123 4.423 4.527 0.032 0.000 0.298 128 F C 2.408 178.183 175.800 -0.042 0.000 1.113 128 F CA 1.673 59.640 58.000 -0.056 0.000 1.214 128 F CB -0.960 37.976 39.000 -0.106 0.000 0.978 128 F HN 0.003 nan 8.300 nan 0.000 0.474 129 G N -0.267 108.440 108.800 -0.156 0.000 2.507 129 G HA2 -0.327 3.654 3.960 0.034 0.000 0.221 129 G HA3 -0.327 3.654 3.960 0.034 0.000 0.221 129 G C 1.335 176.057 174.900 -0.297 0.000 1.119 129 G CA 1.317 46.324 45.100 -0.156 0.000 0.751 129 G HN 0.388 nan 8.290 nan 0.000 0.574 130 D N 0.239 120.380 120.400 -0.431 0.000 2.162 130 D HA -0.044 4.616 4.640 0.034 0.000 0.203 130 D C 2.627 178.585 176.300 -0.569 0.000 0.967 130 D CA 0.644 54.205 54.000 -0.732 0.000 0.840 130 D CB -0.182 40.193 40.800 -0.708 0.000 0.972 130 D HN 0.577 nan 8.370 nan 0.000 0.482 131 I N -2.256 118.122 120.570 -0.321 0.000 3.291 131 I HA 0.026 4.217 4.170 0.034 0.000 0.279 131 I C 1.094 177.077 176.117 -0.224 0.000 1.294 131 I CA 0.995 62.221 61.300 -0.124 0.000 1.428 131 I CB 0.110 38.203 38.000 0.156 0.000 1.070 131 I HN -0.286 nan 8.210 nan 0.000 0.478 132 D N 2.072 122.221 120.400 -0.419 0.000 2.369 132 D HA 0.047 4.707 4.640 0.034 0.000 0.211 132 D C 0.876 177.042 176.300 -0.223 0.000 1.077 132 D CA 0.384 54.199 54.000 -0.309 0.000 0.842 132 D CB 0.401 40.918 40.800 -0.471 0.000 0.947 132 D HN 0.474 nan 8.370 nan 0.000 0.509 133 T N -1.912 112.318 114.554 -0.539 0.000 2.813 133 T HA 0.205 4.575 4.350 0.034 0.000 0.297 133 T C -1.808 172.650 174.700 -0.403 0.000 1.036 133 T CA -1.152 60.463 62.100 -0.808 0.000 1.044 133 T CB 1.725 69.852 68.868 -1.235 0.000 0.993 133 T HN -0.241 nan 8.240 nan 0.000 0.535 134 P HA 0.055 nan 4.420 nan 0.000 0.217 134 P C 0.878 177.969 177.300 -0.349 0.000 1.154 134 P CA 0.888 63.789 63.100 -0.332 0.000 0.841 134 P CB -0.113 31.283 31.700 -0.507 0.000 0.788 135 Y N -1.507 118.552 120.300 -0.401 0.000 2.337 135 Y HA -0.083 4.487 4.550 0.034 0.000 0.293 135 Y C 2.656 178.439 175.900 -0.195 0.000 1.123 135 Y CA 1.132 59.006 58.100 -0.377 0.000 1.201 135 Y CB -1.098 37.042 38.460 -0.533 0.000 1.011 135 Y HN 0.189 nan 8.280 nan 0.000 0.545 136 H N -0.925 118.017 119.070 -0.212 0.000 2.363 136 H HA -0.039 4.537 4.556 0.033 0.000 0.301 136 H C -0.746 174.580 175.328 -0.003 0.000 1.074 136 H CA 1.212 57.162 56.048 -0.163 0.000 1.354 136 H CB -1.220 28.243 29.762 -0.497 0.000 1.397 136 H HN 0.273 nan 8.280 nan 0.000 0.516 137 P HA -0.024 nan 4.420 nan 0.000 0.222 137 P C 1.149 178.390 177.300 -0.098 0.000 1.153 137 P CA 1.230 64.310 63.100 -0.033 0.000 0.798 137 P CB 0.032 31.685 31.700 -0.079 0.000 0.796 138 A N -0.876 121.831 122.820 -0.189 0.000 2.238 138 A HA 0.042 4.382 4.320 0.034 0.000 0.208 138 A C 0.808 178.247 177.584 -0.242 0.000 1.177 138 A CA 0.407 52.261 52.037 -0.304 0.000 0.804 138 A CB -1.350 17.186 19.000 -0.773 0.000 0.823 138 A HN 0.090 nan 8.150 nan 0.000 0.482 139 N N -1.512 117.147 118.700 -0.069 0.000 2.735 139 N HA -0.135 4.626 4.740 0.034 0.000 0.248 139 N C -0.764 174.675 175.510 -0.118 0.000 1.083 139 N CA 0.946 53.998 53.050 0.003 0.000 0.703 139 N CB -1.599 36.862 38.487 -0.044 0.000 1.005 139 N HN 0.174 nan 8.380 nan 0.000 0.550 140 V N 1.267 121.119 119.914 -0.103 0.000 2.304 140 V HA 0.314 4.455 4.120 0.034 0.000 0.269 140 V C 1.185 177.396 176.094 0.195 0.000 1.036 140 V CA -0.140 62.117 62.300 -0.071 0.000 0.840 140 V CB 0.785 32.442 31.823 -0.277 0.000 1.036 140 V HN 0.404 nan 8.190 nan 0.000 0.466 141 T N 2.174 116.717 114.554 -0.019 0.000 2.754 141 T HA 0.455 4.825 4.350 0.034 0.000 0.286 141 T C 1.486 176.183 174.700 -0.004 0.000 0.997 141 T CA 0.114 62.167 62.100 -0.077 0.000 0.982 141 T CB 1.457 70.109 68.868 -0.360 0.000 1.027 141 T HN 0.625 nan 8.240 nan 0.000 0.529 142 A N 0.335 123.025 122.820 -0.216 0.000 2.070 142 A HA 0.094 4.434 4.320 0.034 0.000 0.220 142 A C 2.225 179.775 177.584 -0.057 0.000 1.159 142 A CA 1.212 53.146 52.037 -0.172 0.000 0.656 142 A CB -1.052 17.783 19.000 -0.274 0.000 0.800 142 A HN 0.691 nan 8.150 nan 0.000 0.453 143 V N 0.060 119.927 119.914 -0.077 0.000 2.273 143 V HA -0.176 3.965 4.120 0.034 0.000 0.242 143 V C 2.130 178.219 176.094 -0.008 0.000 1.035 143 V CA 1.891 64.164 62.300 -0.046 0.000 1.013 143 V CB -0.784 30.994 31.823 -0.076 0.000 0.652 143 V HN 0.442 nan 8.190 nan 0.000 0.452 144 D N 0.186 120.573 120.400 -0.021 0.000 2.191 144 D HA -0.118 4.542 4.640 0.034 0.000 0.195 144 D C 1.089 177.435 176.300 0.078 0.000 1.003 144 D CA 1.881 55.886 54.000 0.008 0.000 0.867 144 D CB 0.040 40.825 40.800 -0.025 0.000 0.926 144 D HN 0.463 nan 8.370 nan 0.000 0.450 145 S N -2.943 112.836 115.700 0.131 0.000 2.543 145 S HA 0.527 5.018 4.470 0.034 0.000 0.274 145 S C -0.203 174.524 174.600 0.212 0.000 1.149 145 S CA -0.062 58.260 58.200 0.204 0.000 0.866 145 S CB 1.610 65.002 63.200 0.320 0.000 1.111 145 S HN -0.033 nan 8.310 nan 0.000 0.457 146 A N 2.338 125.285 122.820 0.211 0.000 2.238 146 A HA 0.344 4.684 4.320 0.034 0.000 0.208 146 A C 1.750 179.483 177.584 0.248 0.000 1.177 146 A CA 1.192 53.346 52.037 0.194 0.000 0.804 146 A CB -0.899 18.207 19.000 0.176 0.000 0.823 146 A HN 1.142 nan 8.150 nan 0.000 0.482 147 G N -1.342 107.655 108.800 0.329 0.000 2.430 147 G HA2 -0.133 3.847 3.960 0.034 0.000 0.216 147 G HA3 -0.133 3.847 3.960 0.034 0.000 0.216 147 G C 1.283 176.041 174.900 -0.237 0.000 1.146 147 G CA 0.960 46.276 45.100 0.360 0.000 0.793 147 G HN 0.758 nan 8.290 nan 0.000 0.537 148 H N 0.194 118.900 119.070 -0.605 0.000 2.289 148 H HA -0.166 4.410 4.556 0.033 0.000 0.294 148 H C 2.516 177.569 175.328 -0.457 0.000 1.095 148 H CA 2.207 57.650 56.048 -1.009 0.000 1.256 148 H CB 0.150 29.724 29.762 -0.315 0.000 1.359 148 H HN 0.162 nan 8.280 nan 0.000 0.487 149 V N 0.077 120.044 119.914 0.089 0.000 2.407 149 V HA -0.100 4.040 4.120 0.034 0.000 0.245 149 V C 2.759 178.926 176.094 0.121 0.000 1.041 149 V CA 2.089 64.461 62.300 0.120 0.000 1.040 149 V CB -1.054 30.824 31.823 0.092 0.000 0.671 149 V HN 0.654 nan 8.190 nan 0.000 0.455 150 K N 0.125 120.630 120.400 0.175 0.000 2.147 150 K HA -0.158 4.182 4.320 0.034 0.000 0.205 150 K C 1.959 178.741 176.600 0.303 0.000 1.049 150 K CA 1.815 58.288 56.287 0.309 0.000 0.936 150 K CB -0.888 31.894 32.500 0.470 0.000 0.722 150 K HN 0.515 nan 8.250 nan 0.000 0.446 151 F N 1.543 121.374 119.950 -0.198 0.000 2.094 151 F HA 0.027 4.574 4.527 0.034 0.000 0.291 151 F C 2.254 177.963 175.800 -0.150 0.000 1.109 151 F CA 1.667 59.322 58.000 -0.574 0.000 1.221 151 F CB 0.039 38.335 39.000 -1.174 0.000 1.014 151 F HN 0.343 nan 8.300 nan 0.000 0.473 152 E N -0.518 119.598 120.200 -0.139 0.000 2.233 152 E HA -0.222 4.148 4.350 0.034 0.000 0.199 152 E C 1.937 178.532 176.600 -0.008 0.000 1.004 152 E CA 1.755 58.115 56.400 -0.068 0.000 0.819 152 E CB -0.210 29.504 29.700 0.023 0.000 0.738 152 E HN 0.443 nan 8.360 nan 0.000 0.478 153 T N 0.094 114.668 114.554 0.032 0.000 2.901 153 T HA -0.053 4.317 4.350 0.034 0.000 0.252 153 T C 1.394 176.147 174.700 0.088 0.000 1.035 153 T CA 0.462 62.612 62.100 0.082 0.000 1.142 153 T CB -0.288 68.660 68.868 0.134 0.000 0.869 153 T HN 0.243 nan 8.240 nan 0.000 0.442 154 F N 2.718 122.649 119.950 -0.032 0.000 2.087 154 F HA -0.175 4.372 4.527 0.033 0.000 0.299 154 F C 2.351 178.091 175.800 -0.100 0.000 1.100 154 F CA 1.557 59.552 58.000 -0.008 0.000 1.226 154 F CB -0.437 38.606 39.000 0.073 0.000 0.983 154 F HN 0.141 nan 8.300 nan 0.000 0.479 155 A N -0.483 122.267 122.820 -0.116 0.000 2.067 155 A HA -0.150 4.190 4.320 0.034 0.000 0.219 155 A C 1.977 179.470 177.584 -0.152 0.000 1.158 155 A CA 1.547 53.456 52.037 -0.214 0.000 0.661 155 A CB -0.821 18.001 19.000 -0.297 0.000 0.801 155 A HN 0.563 nan 8.150 nan 0.000 0.452 156 E N 1.018 121.163 120.200 -0.092 0.000 2.028 156 E HA -0.173 4.197 4.350 0.034 0.000 0.191 156 E C 1.672 178.222 176.600 -0.084 0.000 0.988 156 E CA 1.801 58.165 56.400 -0.059 0.000 0.799 156 E CB -0.380 29.321 29.700 0.002 0.000 0.755 156 E HN 0.707 nan 8.360 nan 0.000 0.447 157 E N -0.365 119.776 120.200 -0.099 0.000 2.472 157 E HA -0.059 4.311 4.350 0.034 0.000 0.200 157 E C 1.483 177.984 176.600 -0.165 0.000 1.046 157 E CA 0.439 56.775 56.400 -0.107 0.000 0.871 157 E CB 0.059 29.708 29.700 -0.086 0.000 0.806 157 E HN 0.145 nan 8.360 nan 0.000 0.533 158 R N 0.310 120.687 120.500 -0.206 0.000 2.509 158 R HA 0.074 4.435 4.340 0.034 0.000 0.297 158 R C 1.665 177.855 176.300 -0.182 0.000 0.951 158 R CA 0.005 55.957 56.100 -0.246 0.000 1.103 158 R CB 0.355 30.462 30.300 -0.321 0.000 1.283 158 R HN 0.062 nan 8.270 nan 0.000 0.534 159 K N 1.116 121.459 120.400 -0.095 0.000 2.144 159 K HA -0.206 4.135 4.320 0.034 0.000 0.209 159 K C 1.079 177.621 176.600 -0.097 0.000 1.047 159 K CA 1.586 57.835 56.287 -0.064 0.000 0.927 159 K CB -0.084 32.337 32.500 -0.132 0.000 0.716 159 K HN 0.036 nan 8.250 nan 0.000 0.454 160 E N 1.764 121.879 120.200 -0.141 0.000 2.058 160 E HA -0.234 4.136 4.350 0.034 0.000 0.194 160 E C 2.063 178.551 176.600 -0.186 0.000 0.997 160 E CA 1.879 58.196 56.400 -0.139 0.000 0.801 160 E CB -0.354 29.271 29.700 -0.125 0.000 0.746 160 E HN 0.788 nan 8.360 nan 0.000 0.450 161 Q N -0.403 119.204 119.800 -0.322 0.000 2.491 161 Q HA -0.062 4.298 4.340 0.034 0.000 0.214 161 Q C 0.244 175.947 176.000 -0.496 0.000 0.970 161 Q CA 0.644 56.201 55.803 -0.409 0.000 0.960 161 Q CB -0.147 28.299 28.738 -0.486 0.000 0.996 161 Q HN 0.315 nan 8.270 nan 0.000 0.524 162 Y N 0.451 120.683 120.300 -0.112 0.000 2.641 162 Y HA 0.355 4.925 4.550 0.034 0.000 0.248 162 Y C 0.028 175.856 175.900 -0.121 0.000 1.170 162 Y CA -0.920 57.110 58.100 -0.117 0.000 1.201 162 Y CB 0.627 38.992 38.460 -0.158 0.000 1.232 162 Y HN -0.058 nan 8.280 nan 0.000 0.537 163 K N 2.107 122.502 120.400 -0.008 0.000 2.276 163 K HA 0.415 4.755 4.320 0.034 0.000 0.259 163 K C -0.139 176.452 176.600 -0.015 0.000 1.001 163 K CA -0.103 56.166 56.287 -0.029 0.000 0.927 163 K CB 0.937 33.410 32.500 -0.044 0.000 0.969 163 K HN 0.296 nan 8.250 nan 0.000 0.490 164 I N -1.225 119.334 120.570 -0.018 0.000 2.656 164 I HA 0.275 4.466 4.170 0.034 0.000 0.292 164 I C -0.334 175.781 176.117 -0.003 0.000 1.144 164 I CA -0.892 60.402 61.300 -0.010 0.000 1.038 164 I CB 2.146 40.139 38.000 -0.012 0.000 1.244 164 I HN 0.309 nan 8.210 nan 0.000 0.420 165 N N 1.938 120.639 118.700 0.001 0.000 2.415 165 N HA 0.083 4.843 4.740 0.034 0.000 0.176 165 N C 0.241 175.763 175.510 0.021 0.000 1.042 165 N CA 0.762 53.817 53.050 0.009 0.000 0.902 165 N CB 0.508 38.998 38.487 0.005 0.000 0.986 165 N HN 0.799 nan 8.380 nan 0.000 0.447 166 T N -1.977 112.588 114.554 0.018 0.000 2.900 166 T HA 0.607 4.977 4.350 0.034 0.000 0.303 166 T C 0.234 174.943 174.700 0.015 0.000 1.142 166 T CA -0.444 61.676 62.100 0.033 0.000 1.007 166 T CB 1.480 70.363 68.868 0.025 0.000 1.156 166 T HN -0.051 nan 8.240 nan 0.000 0.490 167 A N 1.299 124.146 122.820 0.044 0.000 2.066 167 A HA 0.466 4.806 4.320 0.034 0.000 0.218 167 A C 1.806 179.321 177.584 -0.115 0.000 1.157 167 A CA 1.650 53.626 52.037 -0.101 0.000 0.670 167 A CB -1.029 17.878 19.000 -0.155 0.000 0.804 167 A HN 2.015 nan 8.150 nan 0.000 0.453 168 G N -2.654 106.143 108.800 -0.006 0.000 2.307 168 G HA2 -0.241 3.739 3.960 0.034 0.000 0.210 168 G HA3 -0.241 3.739 3.960 0.034 0.000 0.210 168 G C 0.435 175.359 174.900 0.040 0.000 1.005 168 G CA 0.079 45.177 45.100 -0.004 0.000 0.634 168 G HN 0.683 nan 8.290 nan 0.000 0.496 169 C N 0.835 120.200 119.300 0.109 0.000 2.589 169 C HA 0.927 5.407 4.460 0.034 0.000 0.409 169 C C 0.538 175.603 174.990 0.124 0.000 1.851 169 C CA -0.650 58.465 59.018 0.160 0.000 1.823 169 C CB 1.549 29.460 27.740 0.284 0.000 1.985 169 C HN 0.457 nan 8.230 nan 0.000 0.472 170 K N -0.091 120.344 120.400 0.058 0.000 2.395 170 K HA 0.359 4.699 4.320 0.034 0.000 0.245 170 K C 0.739 177.188 176.600 -0.252 0.000 1.017 170 K CA -0.338 55.876 56.287 -0.122 0.000 0.852 170 K CB 1.168 33.625 32.500 -0.072 0.000 1.311 170 K HN 0.592 nan 8.250 nan 0.000 0.452 171 T N 1.006 115.294 114.554 -0.443 0.000 2.849 171 T HA -0.148 4.223 4.350 0.034 0.000 0.270 171 T C 1.316 175.934 174.700 -0.138 0.000 1.066 171 T CA 1.975 63.790 62.100 -0.474 0.000 1.130 171 T CB -0.214 68.457 68.868 -0.328 0.000 0.864 171 T HN 0.586 nan 8.240 nan 0.000 0.481 172 N N 1.100 119.759 118.700 -0.069 0.000 2.376 172 N HA 0.001 4.762 4.740 0.034 0.000 0.177 172 N C 0.806 176.330 175.510 0.023 0.000 1.024 172 N CA 0.326 53.372 53.050 -0.007 0.000 0.893 172 N CB -0.127 38.357 38.487 -0.005 0.000 0.980 172 N HN 0.443 nan 8.380 nan 0.000 0.439 173 E N -0.027 120.200 120.200 0.044 0.000 3.196 173 E HA 0.311 4.681 4.350 0.034 0.000 0.268 173 E C 1.124 177.798 176.600 0.123 0.000 1.430 173 E CA -0.010 56.441 56.400 0.084 0.000 1.176 173 E CB 0.250 30.008 29.700 0.096 0.000 1.228 173 E HN 0.210 nan 8.360 nan 0.000 0.730 174 A N 0.663 123.562 122.820 0.132 0.000 1.832 174 A HA -0.199 4.141 4.320 0.034 0.000 0.214 174 A C 1.972 179.642 177.584 0.142 0.000 1.200 174 A CA 1.547 53.654 52.037 0.115 0.000 0.610 174 A CB -0.933 18.129 19.000 0.102 0.000 0.842 174 A HN 0.680 nan 8.150 nan 0.000 0.444 175 F N -0.488 119.485 119.950 0.038 0.000 2.111 175 F HA -0.295 4.253 4.527 0.035 0.000 0.300 175 F C 1.946 177.705 175.800 -0.069 0.000 1.088 175 F CA 2.169 60.154 58.000 -0.025 0.000 1.243 175 F CB -0.412 38.531 39.000 -0.095 0.000 0.996 175 F HN 0.327 nan 8.300 nan 0.000 0.483 176 Y N -0.323 119.933 120.300 -0.073 0.000 2.511 176 Y HA 0.002 4.572 4.550 0.034 0.000 0.279 176 Y C 2.333 178.096 175.900 -0.228 0.000 1.157 176 Y CA 1.042 58.954 58.100 -0.313 0.000 1.300 176 Y CB -0.358 37.841 38.460 -0.436 0.000 1.052 176 Y HN 0.165 nan 8.280 nan 0.000 0.529 177 T N -4.495 110.056 114.554 -0.005 0.000 3.015 177 T HA -0.010 4.360 4.350 0.034 0.000 0.250 177 T C 1.268 175.918 174.700 -0.082 0.000 1.057 177 T CA 0.442 62.530 62.100 -0.020 0.000 1.066 177 T CB 0.015 68.886 68.868 0.005 0.000 0.959 177 T HN 0.116 nan 8.240 nan 0.000 0.488 178 D N 1.783 122.127 120.400 -0.094 0.000 2.144 178 D HA 0.057 4.717 4.640 0.034 0.000 0.200 178 D C 2.038 178.215 176.300 -0.204 0.000 0.978 178 D CA 0.736 54.680 54.000 -0.093 0.000 0.833 178 D CB -0.116 40.666 40.800 -0.031 0.000 0.961 178 D HN 0.384 nan 8.370 nan 0.000 0.470 179 I N 0.884 121.272 120.570 -0.304 0.000 2.248 179 I HA -0.262 3.928 4.170 0.034 0.000 0.248 179 I C 2.275 177.882 176.117 -0.850 0.000 1.107 179 I CA 0.974 61.863 61.300 -0.684 0.000 1.373 179 I CB -0.102 37.587 38.000 -0.518 0.000 1.055 179 I HN -0.018 nan 8.210 nan 0.000 0.418 180 L N 0.212 121.158 121.223 -0.462 0.000 2.446 180 L HA -0.059 4.301 4.340 0.034 0.000 0.219 180 L C 3.010 179.691 176.870 -0.314 0.000 1.116 180 L CA 0.551 55.131 54.840 -0.434 0.000 0.844 180 L CB -0.765 41.057 42.059 -0.396 0.000 0.970 180 L HN 0.168 nan 8.230 nan 0.000 0.457 181 K N 0.216 120.468 120.400 -0.247 0.000 2.044 181 K HA -0.179 4.162 4.320 0.034 0.000 0.210 181 K C 1.180 177.705 176.600 -0.125 0.000 1.049 181 K CA 1.587 57.788 56.287 -0.143 0.000 0.927 181 K CB -0.831 31.615 32.500 -0.089 0.000 0.713 181 K HN 0.247 nan 8.250 nan 0.000 0.443 182 N N 0.723 119.333 118.700 -0.150 0.000 2.411 182 N HA 0.207 4.967 4.740 0.034 0.000 0.259 182 N C 1.021 176.486 175.510 -0.075 0.000 1.103 182 N CA 0.694 53.702 53.050 -0.070 0.000 0.954 182 N CB 1.546 40.046 38.487 0.021 0.000 1.085 182 N HN 0.433 nan 8.380 nan 0.000 0.485 183 K N 2.171 122.552 120.400 -0.032 0.000 2.288 183 K HA -0.078 4.262 4.320 0.034 0.000 0.201 183 K C 0.412 177.034 176.600 0.036 0.000 1.048 183 K CA 0.953 57.230 56.287 -0.016 0.000 0.956 183 K CB -0.220 32.275 32.500 -0.009 0.000 0.746 183 K HN 0.658 nan 8.250 nan 0.000 0.461 184 D N -0.832 119.605 120.400 0.062 0.000 2.347 184 D HA 0.229 4.889 4.640 0.034 0.000 0.235 184 D C 0.523 176.932 176.300 0.181 0.000 1.149 184 D CA -1.096 52.971 54.000 0.112 0.000 0.850 184 D CB 0.070 40.923 40.800 0.088 0.000 1.061 184 D HN 0.213 nan 8.370 nan 0.000 0.487 185 F N 4.486 124.496 119.950 0.100 0.000 2.051 185 F HA -0.226 4.321 4.527 0.033 0.000 0.296 185 F C 1.688 177.632 175.800 0.240 0.000 1.122 185 F CA 1.397 59.519 58.000 0.203 0.000 1.201 185 F CB -0.029 39.063 39.000 0.153 0.000 0.978 185 F HN 0.340 nan 8.300 nan 0.000 0.472 186 N N 0.856 119.727 118.700 0.285 0.000 2.137 186 N HA -0.203 4.557 4.740 0.034 0.000 0.190 186 N C 1.916 177.428 175.510 0.003 0.000 1.017 186 N CA 1.524 54.651 53.050 0.127 0.000 0.859 186 N CB -0.913 37.650 38.487 0.127 0.000 1.002 186 N HN 0.468 nan 8.380 nan 0.000 0.428 187 A N 0.074 122.922 122.820 0.047 0.000 1.855 187 A HA -0.147 4.193 4.320 0.034 0.000 0.215 187 A C 2.206 179.800 177.584 0.017 0.000 1.191 187 A CA 1.445 53.504 52.037 0.036 0.000 0.613 187 A CB -1.236 17.803 19.000 0.065 0.000 0.829 187 A HN 0.547 nan 8.150 nan 0.000 0.442 188 W N 0.917 122.126 121.300 -0.152 0.000 2.355 188 W HA -0.176 4.503 4.660 0.031 0.000 0.309 188 W C 2.571 178.956 176.519 -0.223 0.000 1.206 188 W CA 2.087 59.315 57.345 -0.195 0.000 1.284 188 W CB -0.587 28.706 29.460 -0.278 0.000 1.145 188 W HN 0.276 nan 8.180 nan 0.000 0.502 189 S N 0.781 116.051 115.700 -0.717 0.000 2.359 189 S HA -0.250 4.240 4.470 0.034 0.000 0.224 189 S C 2.311 176.631 174.600 -0.466 0.000 1.035 189 S CA 3.084 60.703 58.200 -0.969 0.000 1.018 189 S CB -0.869 61.930 63.200 -0.668 0.000 0.876 189 S HN 0.369 nan 8.310 nan 0.000 0.448 190 K N 0.340 120.579 120.400 -0.268 0.000 2.063 190 K HA -0.055 4.286 4.320 0.034 0.000 0.208 190 K C 2.217 178.807 176.600 -0.016 0.000 1.048 190 K CA 2.273 58.485 56.287 -0.125 0.000 0.928 190 K CB -1.966 30.501 32.500 -0.056 0.000 0.713 190 K HN 0.827 nan 8.250 nan 0.000 0.442 191 E N -0.551 119.600 120.200 -0.083 0.000 2.051 191 E HA -0.049 4.321 4.350 0.034 0.000 0.189 191 E C 1.949 178.509 176.600 -0.068 0.000 0.979 191 E CA 1.116 57.498 56.400 -0.029 0.000 0.803 191 E CB -0.973 28.711 29.700 -0.027 0.000 0.761 191 E HN 0.713 nan 8.360 nan 0.000 0.451 192 Y N 1.357 121.409 120.300 -0.413 0.000 2.030 192 Y HA -0.244 4.325 4.550 0.032 0.000 0.272 192 Y C 2.812 178.696 175.900 -0.028 0.000 1.185 192 Y CA 2.845 60.685 58.100 -0.433 0.000 1.120 192 Y CB -0.739 36.983 38.460 -1.230 0.000 0.955 192 Y HN 0.288 nan 8.280 nan 0.000 0.495 193 A N 0.297 123.210 122.820 0.154 0.000 1.908 193 A HA -0.258 4.082 4.320 0.034 0.000 0.218 193 A C 2.359 180.225 177.584 0.470 0.000 1.181 193 A CA 1.983 54.289 52.037 0.448 0.000 0.627 193 A CB -0.943 18.255 19.000 0.329 0.000 0.818 193 A HN 0.624 nan 8.150 nan 0.000 0.445 194 R N -0.450 120.277 120.500 0.378 0.000 2.105 194 R HA -0.101 4.259 4.340 0.034 0.000 0.239 194 R C 2.194 178.558 176.300 0.106 0.000 1.135 194 R CA 1.741 58.042 56.100 0.334 0.000 0.967 194 R CB -0.776 29.667 30.300 0.238 0.000 0.861 194 R HN 0.421 nan 8.270 nan 0.000 0.442 195 G N 0.190 108.988 108.800 -0.003 0.000 2.433 195 G HA2 -0.257 3.723 3.960 0.034 0.000 0.216 195 G HA3 -0.257 3.723 3.960 0.034 0.000 0.216 195 G C 1.108 175.920 174.900 -0.148 0.000 1.186 195 G CA 0.748 45.751 45.100 -0.163 0.000 0.779 195 G HN 0.295 nan 8.290 nan 0.000 0.543 196 F N 1.783 121.726 119.950 -0.012 0.000 2.134 196 F HA 0.050 4.597 4.527 0.033 0.000 0.299 196 F C 3.044 178.841 175.800 -0.005 0.000 1.097 196 F CA 0.999 59.012 58.000 0.021 0.000 1.264 196 F CB -0.450 38.650 39.000 0.168 0.000 1.001 196 F HN 0.247 nan 8.300 nan 0.000 0.479 197 A N 0.231 123.198 122.820 0.245 0.000 1.930 197 A HA -0.136 4.205 4.320 0.034 0.000 0.217 197 A C 2.361 179.942 177.584 -0.004 0.000 1.175 197 A CA 2.241 54.349 52.037 0.119 0.000 0.627 197 A CB -1.182 17.964 19.000 0.243 0.000 0.815 197 A HN 0.300 nan 8.150 nan 0.000 0.443 198 K N -0.906 119.478 120.400 -0.027 0.000 2.063 198 K HA -0.134 4.206 4.320 0.034 0.000 0.208 198 K C 2.037 178.613 176.600 -0.040 0.000 1.048 198 K CA 2.318 58.565 56.287 -0.067 0.000 0.928 198 K CB -1.898 30.555 32.500 -0.078 0.000 0.713 198 K HN 0.484 nan 8.250 nan 0.000 0.442 199 T N 0.013 114.550 114.554 -0.027 0.000 2.833 199 T HA -0.036 4.334 4.350 0.034 0.000 0.269 199 T C 2.145 176.831 174.700 -0.024 0.000 1.054 199 T CA 1.086 63.173 62.100 -0.020 0.000 1.135 199 T CB -0.473 68.388 68.868 -0.013 0.000 0.869 199 T HN 0.697 nan 8.240 nan 0.000 0.466 200 G N 1.550 110.331 108.800 -0.032 0.000 2.434 200 G HA2 -0.185 3.795 3.960 0.034 0.000 0.214 200 G HA3 -0.185 3.795 3.960 0.034 0.000 0.214 200 G C 1.940 176.785 174.900 -0.091 0.000 1.202 200 G CA 1.587 46.639 45.100 -0.079 0.000 0.788 200 G HN 0.602 nan 8.290 nan 0.000 0.539 201 K N 0.831 121.191 120.400 -0.067 0.000 2.074 201 K HA -0.103 4.237 4.320 0.034 0.000 0.209 201 K C 2.697 179.359 176.600 0.102 0.000 1.048 201 K CA 2.218 58.492 56.287 -0.021 0.000 0.926 201 K CB -1.191 31.319 32.500 0.016 0.000 0.713 201 K HN 0.352 nan 8.250 nan 0.000 0.444 202 S N 0.607 116.349 115.700 0.070 0.000 2.359 202 S HA -0.038 4.452 4.470 0.034 0.000 0.224 202 S C 2.001 176.642 174.600 0.068 0.000 1.035 202 S CA 1.411 59.668 58.200 0.095 0.000 1.018 202 S CB -0.261 62.965 63.200 0.043 0.000 0.876 202 S HN 0.503 nan 8.310 nan 0.000 0.448 203 I N 0.230 120.797 120.570 -0.005 0.000 2.676 203 I HA -0.142 4.048 4.170 0.034 0.000 0.259 203 I C 2.193 178.195 176.117 -0.192 0.000 1.194 203 I CA 1.051 62.326 61.300 -0.042 0.000 1.473 203 I CB -0.474 37.461 38.000 -0.109 0.000 1.096 203 I HN 0.324 nan 8.210 nan 0.000 0.443 204 Y N 1.612 121.670 120.300 -0.403 0.000 2.114 204 Y HA -0.315 4.255 4.550 0.034 0.000 0.284 204 Y C 2.437 177.943 175.900 -0.657 0.000 1.143 204 Y CA 1.855 59.547 58.100 -0.680 0.000 1.135 204 Y CB -0.645 37.275 38.460 -0.900 0.000 0.980 204 Y HN 0.025 nan 8.280 nan 0.000 0.499 205 Y N 0.021 120.153 120.300 -0.279 0.000 2.293 205 Y HA -0.179 4.391 4.550 0.033 0.000 0.291 205 Y C 2.891 178.276 175.900 -0.859 0.000 1.137 205 Y CA 1.543 59.414 58.100 -0.381 0.000 1.202 205 Y CB -0.580 37.834 38.460 -0.076 0.000 0.990 205 Y HN 0.315 nan 8.280 nan 0.000 0.537 206 S N -2.016 113.400 115.700 -0.474 0.000 2.427 206 S HA -0.013 4.477 4.470 0.034 0.000 0.224 206 S C 1.106 175.299 174.600 -0.679 0.000 1.047 206 S CA 0.990 58.898 58.200 -0.487 0.000 0.953 206 S CB -0.240 62.910 63.200 -0.084 0.000 0.824 206 S HN 0.477 nan 8.310 nan 0.000 0.502 207 H N 0.440 119.312 119.070 -0.329 0.000 2.926 207 H HA 0.614 5.190 4.556 0.033 0.000 0.249 207 H C 1.718 176.985 175.328 -0.101 0.000 0.963 207 H CA 0.435 56.435 56.048 -0.080 0.000 1.158 207 H CB 0.303 30.131 29.762 0.110 0.000 1.445 207 H HN 0.501 nan 8.280 nan 0.000 0.452 208 A N 0.658 123.281 122.820 -0.329 0.000 2.390 208 A HA 0.217 4.557 4.320 0.034 0.000 0.232 208 A C 1.131 178.340 177.584 -0.624 0.000 1.233 208 A CA 0.268 51.931 52.037 -0.622 0.000 0.907 208 A CB -0.082 18.267 19.000 -1.085 0.000 0.967 208 A HN 0.285 nan 8.150 nan 0.000 0.512 209 S N -0.746 114.492 115.700 -0.771 0.000 2.598 209 S HA 0.141 4.631 4.470 0.034 0.000 0.256 209 S C 1.289 175.961 174.600 0.120 0.000 1.350 209 S CA -0.076 57.680 58.200 -0.741 0.000 0.984 209 S CB 0.174 62.951 63.200 -0.705 0.000 0.930 209 S HN 0.256 nan 8.310 nan 0.000 0.577 210 M N 1.623 121.344 119.600 0.203 0.000 2.296 210 M HA -0.020 4.480 4.480 0.034 0.000 0.265 210 M C 2.115 178.545 176.300 0.216 0.000 1.064 210 M CA 1.099 56.595 55.300 0.327 0.000 1.109 210 M CB -1.759 31.021 32.600 0.301 0.000 1.396 210 M HN 0.780 nan 8.290 nan 0.000 0.430 211 S N -0.933 114.845 115.700 0.131 0.000 2.331 211 S HA -0.024 4.467 4.470 0.034 0.000 0.208 211 S C 0.586 175.183 174.600 -0.004 0.000 1.032 211 S CA 0.118 58.321 58.200 0.005 0.000 0.991 211 S CB -0.664 62.443 63.200 -0.156 0.000 0.980 211 S HN 0.465 nan 8.310 nan 0.000 0.433 212 H N 1.801 120.861 119.070 -0.017 0.000 3.174 212 H HA -0.006 4.570 4.556 0.034 0.000 0.323 212 H C 1.038 176.380 175.328 0.024 0.000 1.022 212 H CA 0.784 56.820 56.048 -0.020 0.000 1.322 212 H CB 0.032 29.744 29.762 -0.082 0.000 1.229 212 H HN 0.438 nan 8.280 nan 0.000 0.597 213 S N 2.187 117.966 115.700 0.133 0.000 2.596 213 S HA -0.010 4.480 4.470 0.034 0.000 0.262 213 S C 1.216 175.875 174.600 0.098 0.000 1.218 213 S CA -0.704 57.586 58.200 0.150 0.000 0.998 213 S CB 0.693 63.971 63.200 0.130 0.000 1.060 213 S HN 0.782 nan 8.310 nan 0.000 0.552 214 W N -0.408 120.768 121.300 -0.207 0.000 2.588 214 W HA 0.082 4.763 4.660 0.034 0.000 0.277 214 W C 1.501 178.052 176.519 0.052 0.000 1.221 214 W CA 0.157 57.382 57.345 -0.200 0.000 1.355 214 W CB -0.064 29.294 29.460 -0.170 0.000 1.083 214 W HN 0.701 nan 8.180 nan 0.000 0.581 215 D N 0.268 120.837 120.400 0.281 0.000 2.347 215 D HA -0.120 4.540 4.640 0.034 0.000 0.215 215 D C 1.324 177.791 176.300 0.279 0.000 0.976 215 D CA 1.004 55.162 54.000 0.264 0.000 0.884 215 D CB -0.072 40.851 40.800 0.205 0.000 0.915 215 D HN 0.125 nan 8.370 nan 0.000 0.526 216 D N -0.424 120.133 120.400 0.260 0.000 2.149 216 D HA -0.108 4.552 4.640 0.034 0.000 0.201 216 D C 1.814 178.363 176.300 0.415 0.000 0.972 216 D CA 0.488 54.693 54.000 0.342 0.000 0.835 216 D CB 0.066 41.032 40.800 0.277 0.000 0.966 216 D HN 0.266 nan 8.370 nan 0.000 0.476 217 W N 1.964 123.231 121.300 -0.055 0.000 2.388 217 W HA -0.066 4.614 4.660 0.034 0.000 0.294 217 W C 2.103 178.640 176.519 0.030 0.000 1.212 217 W CA 0.167 57.395 57.345 -0.196 0.000 1.271 217 W CB -0.949 28.023 29.460 -0.814 0.000 1.126 217 W HN 0.060 nan 8.180 nan 0.000 0.535 218 D N -1.063 119.586 120.400 0.415 0.000 2.104 218 D HA -0.281 4.379 4.640 0.034 0.000 0.194 218 D C 1.957 178.485 176.300 0.379 0.000 0.994 218 D CA 1.562 55.909 54.000 0.577 0.000 0.830 218 D CB -0.322 40.800 40.800 0.538 0.000 0.959 218 D HN 0.199 nan 8.370 nan 0.000 0.452 219 Y N 1.400 121.829 120.300 0.214 0.000 2.181 219 Y HA -0.146 4.424 4.550 0.033 0.000 0.288 219 Y C 2.221 178.125 175.900 0.007 0.000 1.146 219 Y CA 1.914 60.071 58.100 0.094 0.000 1.164 219 Y CB -0.624 37.866 38.460 0.050 0.000 0.982 219 Y HN 0.037 nan 8.280 nan 0.000 0.515 220 A N 0.720 123.530 122.820 -0.016 0.000 1.883 220 A HA -0.178 4.162 4.320 0.034 0.000 0.217 220 A C 2.459 179.994 177.584 -0.082 0.000 1.186 220 A CA 2.320 54.284 52.037 -0.122 0.000 0.624 220 A CB -1.593 17.379 19.000 -0.047 0.000 0.822 220 A HN 0.636 nan 8.150 nan 0.000 0.444 221 A N -0.632 122.210 122.820 0.037 0.000 1.898 221 A HA 0.079 4.419 4.320 0.034 0.000 0.216 221 A C 2.389 179.613 177.584 -0.600 0.000 1.181 221 A CA 2.806 54.735 52.037 -0.180 0.000 0.620 221 A CB -0.975 17.800 19.000 -0.375 0.000 0.819 221 A HN 0.745 nan 8.150 nan 0.000 0.442 222 K N -0.409 119.614 120.400 -0.627 0.000 2.020 222 K HA -0.102 4.238 4.320 0.034 0.000 0.212 222 K C 2.067 178.489 176.600 -0.295 0.000 1.050 222 K CA 2.062 58.112 56.287 -0.395 0.000 0.929 222 K CB -1.675 30.779 32.500 -0.076 0.000 0.714 222 K HN 0.365 nan 8.250 nan 0.000 0.443 223 V N 1.838 121.524 119.914 -0.380 0.000 2.237 223 V HA -0.278 3.862 4.120 0.034 0.000 0.245 223 V C 3.059 179.058 176.094 -0.158 0.000 1.046 223 V CA 2.701 64.818 62.300 -0.305 0.000 1.007 223 V CB -1.057 30.492 31.823 -0.457 0.000 0.638 223 V HN 0.865 nan 8.190 nan 0.000 0.445 224 T N -1.484 113.003 114.554 -0.111 0.000 2.821 224 T HA -0.083 4.287 4.350 0.034 0.000 0.267 224 T C 1.909 176.629 174.700 0.034 0.000 1.046 224 T CA 1.308 63.436 62.100 0.047 0.000 1.139 224 T CB -0.442 68.538 68.868 0.186 0.000 0.871 224 T HN 0.325 nan 8.240 nan 0.000 0.454 225 L N 0.716 121.833 121.223 -0.176 0.000 2.109 225 L HA 0.107 4.467 4.340 0.034 0.000 0.207 225 L C 3.269 180.001 176.870 -0.229 0.000 1.086 225 L CA 1.068 55.662 54.840 -0.409 0.000 0.760 225 L CB -0.639 41.084 42.059 -0.560 0.000 0.910 225 L HN 0.393 nan 8.230 nan 0.000 0.437 226 A N 0.104 122.838 122.820 -0.143 0.000 1.898 226 A HA -0.210 4.130 4.320 0.034 0.000 0.216 226 A C 1.980 179.544 177.584 -0.033 0.000 1.181 226 A CA 1.911 53.902 52.037 -0.075 0.000 0.620 226 A CB -0.562 18.403 19.000 -0.058 0.000 0.819 226 A HN 0.391 nan 8.150 nan 0.000 0.442 227 N N 0.341 119.042 118.700 0.002 0.000 2.120 227 N HA -0.093 4.667 4.740 0.034 0.000 0.188 227 N C 1.883 177.407 175.510 0.023 0.000 1.024 227 N CA 1.656 54.773 53.050 0.112 0.000 0.852 227 N CB -0.339 38.264 38.487 0.193 0.000 1.003 227 N HN 0.412 nan 8.380 nan 0.000 0.424 228 S N 0.599 116.278 115.700 -0.036 0.000 2.402 228 S HA -0.094 4.396 4.470 0.034 0.000 0.229 228 S C 1.761 176.391 174.600 0.049 0.000 1.021 228 S CA 0.875 59.054 58.200 -0.035 0.000 0.974 228 S CB -0.130 62.986 63.200 -0.140 0.000 0.800 228 S HN 0.436 nan 8.310 nan 0.000 0.484 229 Q N 1.167 120.953 119.800 -0.023 0.000 1.994 229 Q HA -0.065 4.295 4.340 0.034 0.000 0.198 229 Q C 2.777 178.806 176.000 0.048 0.000 0.976 229 Q CA 1.618 57.423 55.803 0.004 0.000 0.828 229 Q CB -0.518 28.199 28.738 -0.034 0.000 0.894 229 Q HN 0.586 nan 8.270 nan 0.000 0.432 230 K N 1.000 121.411 120.400 0.019 0.000 2.113 230 K HA -0.116 4.224 4.320 0.034 0.000 0.208 230 K C 2.073 178.760 176.600 0.146 0.000 1.047 230 K CA 1.719 58.002 56.287 -0.008 0.000 0.928 230 K CB -1.623 30.793 32.500 -0.140 0.000 0.716 230 K HN 0.463 nan 8.250 nan 0.000 0.446 231 G N -0.099 108.714 108.800 0.021 0.000 2.394 231 G HA2 -0.143 3.837 3.960 0.034 0.000 0.215 231 G HA3 -0.143 3.837 3.960 0.034 0.000 0.215 231 G C 2.009 176.875 174.900 -0.058 0.000 1.165 231 G CA 1.462 46.402 45.100 -0.266 0.000 0.784 231 G HN 0.469 nan 8.290 nan 0.000 0.535 232 T N 1.745 116.361 114.554 0.103 0.000 2.746 232 T HA -0.023 4.347 4.350 0.034 0.000 0.267 232 T C 2.811 177.627 174.700 0.194 0.000 1.039 232 T CA 1.540 63.731 62.100 0.152 0.000 1.142 232 T CB -0.369 68.607 68.868 0.181 0.000 0.866 232 T HN 0.360 nan 8.240 nan 0.000 0.444 233 A N 1.443 124.387 122.820 0.207 0.000 1.883 233 A HA 0.045 4.385 4.320 0.034 0.000 0.217 233 A C 2.622 180.406 177.584 0.333 0.000 1.186 233 A CA 2.051 54.250 52.037 0.270 0.000 0.624 233 A CB -1.494 17.671 19.000 0.275 0.000 0.822 233 A HN 0.513 nan 8.150 nan 0.000 0.444 234 G N -1.507 107.485 108.800 0.319 0.000 2.514 234 G HA2 -0.302 3.678 3.960 0.034 0.000 0.217 234 G HA3 -0.302 3.678 3.960 0.034 0.000 0.217 234 G C 1.484 176.453 174.900 0.114 0.000 1.198 234 G CA 1.395 46.596 45.100 0.169 0.000 0.780 234 G HN 0.499 nan 8.290 nan 0.000 0.565 235 Y N 0.857 121.205 120.300 0.080 0.000 2.128 235 Y HA -0.089 4.481 4.550 0.032 0.000 0.284 235 Y C 2.881 178.894 175.900 0.189 0.000 1.154 235 Y CA 1.240 59.416 58.100 0.127 0.000 1.149 235 Y CB -0.383 38.069 38.460 -0.014 0.000 0.976 235 Y HN 0.147 nan 8.280 nan 0.000 0.505 236 I N -1.575 119.200 120.570 0.342 0.000 2.127 236 I HA -0.399 3.791 4.170 0.034 0.000 0.241 236 I C 2.233 178.538 176.117 0.313 0.000 1.075 236 I CA 1.858 63.331 61.300 0.288 0.000 1.334 236 I CB -0.740 37.397 38.000 0.228 0.000 1.040 236 I HN 0.194 nan 8.210 nan 0.000 0.405 237 Y N 2.137 122.560 120.300 0.205 0.000 2.014 237 Y HA -0.415 4.155 4.550 0.033 0.000 0.272 237 Y C 2.793 178.763 175.900 0.117 0.000 1.164 237 Y CA 2.367 60.580 58.100 0.188 0.000 1.114 237 Y CB -0.534 38.085 38.460 0.265 0.000 0.961 237 Y HN -0.012 nan 8.280 nan 0.000 0.489 238 R N 0.106 120.587 120.500 -0.032 0.000 2.119 238 R HA -0.266 4.094 4.340 0.034 0.000 0.246 238 R C 2.180 178.437 176.300 -0.073 0.000 1.146 238 R CA 2.219 58.180 56.100 -0.231 0.000 0.962 238 R CB -1.642 28.451 30.300 -0.343 0.000 0.863 238 R HN 0.528 nan 8.270 nan 0.000 0.442 239 F N 0.299 120.214 119.950 -0.058 0.000 2.102 239 F HA -0.089 4.457 4.527 0.032 0.000 0.298 239 F C 1.791 177.427 175.800 -0.274 0.000 1.105 239 F CA 1.609 59.526 58.000 -0.139 0.000 1.239 239 F CB -0.378 38.561 39.000 -0.102 0.000 0.991 239 F HN 0.045 nan 8.300 nan 0.000 0.474 240 L N -0.564 120.495 121.223 -0.274 0.000 2.042 240 L HA -0.291 4.069 4.340 0.034 0.000 0.210 240 L C 2.711 179.288 176.870 -0.489 0.000 1.076 240 L CA 1.566 56.145 54.840 -0.435 0.000 0.749 240 L CB -1.029 40.909 42.059 -0.202 0.000 0.893 240 L HN 0.269 nan 8.230 nan 0.000 0.432 241 H N -0.324 118.455 119.070 -0.485 0.000 2.326 241 H HA -0.161 4.415 4.556 0.034 0.000 0.301 241 H C 1.802 176.904 175.328 -0.376 0.000 1.081 241 H CA 1.642 57.434 56.048 -0.426 0.000 1.334 241 H CB 0.055 29.521 29.762 -0.494 0.000 1.385 241 H HN 0.358 nan 8.280 nan 0.000 0.504 242 D N 0.714 120.948 120.400 -0.277 0.000 2.221 242 D HA -0.110 4.551 4.640 0.034 0.000 0.204 242 D C 1.771 177.867 176.300 -0.339 0.000 0.982 242 D CA 1.128 54.965 54.000 -0.271 0.000 0.857 242 D CB 0.159 40.810 40.800 -0.249 0.000 0.934 242 D HN 0.314 nan 8.370 nan 0.000 0.475 243 V N -2.736 116.857 119.914 -0.536 0.000 3.444 243 V HA 0.250 4.390 4.120 0.034 0.000 0.308 243 V C 1.531 177.455 176.094 -0.282 0.000 1.371 243 V CA -0.021 61.985 62.300 -0.489 0.000 1.141 243 V CB 0.732 31.972 31.823 -0.970 0.000 1.037 243 V HN -0.124 nan 8.190 nan 0.000 0.433 244 S N 0.622 116.165 115.700 -0.262 0.000 2.506 244 S HA 0.140 4.630 4.470 0.034 0.000 0.219 244 S C 1.535 176.067 174.600 -0.114 0.000 1.031 244 S CA 0.645 58.743 58.200 -0.169 0.000 0.911 244 S CB 0.395 63.455 63.200 -0.234 0.000 0.812 244 S HN 0.630 nan 8.310 nan 0.000 0.497 245 E N 1.076 121.207 120.200 -0.115 0.000 2.498 245 E HA 0.294 4.664 4.350 0.034 0.000 0.203 245 E C 0.928 177.495 176.600 -0.055 0.000 1.013 245 E CA 0.356 56.713 56.400 -0.073 0.000 0.927 245 E CB 0.077 29.738 29.700 -0.064 0.000 1.012 245 E HN 0.319 nan 8.360 nan 0.000 0.482 246 G N 0.064 108.826 108.800 -0.063 0.000 2.273 246 G HA2 -0.422 3.558 3.960 0.034 0.000 0.280 246 G HA3 -0.422 3.558 3.960 0.034 0.000 0.280 246 G C 0.516 175.391 174.900 -0.041 0.000 1.047 246 G CA 0.531 45.606 45.100 -0.043 0.000 0.869 246 G HN 0.722 nan 8.290 nan 0.000 0.502 253 K N -0.244 120.176 120.400 0.033 0.000 2.931 253 K HA 0.610 4.950 4.320 0.034 0.000 0.292 253 K C -1.636 174.986 176.600 0.038 0.000 1.077 253 K CA -0.683 55.626 56.287 0.036 0.000 0.829 253 K CB -0.214 32.309 32.500 0.038 0.000 1.488 253 K HN 0.146 nan 8.250 nan 0.000 0.358 254 N N 0.921 119.645 118.700 0.040 0.000 2.488 254 N HA 0.304 5.064 4.740 0.034 0.000 0.274 254 N C -0.462 175.075 175.510 0.046 0.000 1.111 254 N CA -0.436 52.641 53.050 0.044 0.000 0.974 254 N CB 1.658 40.172 38.487 0.046 0.000 1.089 254 N HN 0.445 nan 8.380 nan 0.000 0.465 255 V N 4.345 124.290 119.914 0.051 0.000 2.381 255 V HA 0.034 4.174 4.120 0.034 0.000 0.257 255 V C 1.380 177.513 176.094 0.065 0.000 1.057 255 V CA 0.371 62.703 62.300 0.054 0.000 1.013 255 V CB -0.042 31.818 31.823 0.061 0.000 1.069 255 V HN 0.600 nan 8.190 nan 0.000 0.484 256 K N 2.936 123.370 120.400 0.056 0.000 2.308 256 K HA 0.267 4.607 4.320 0.034 0.000 0.197 256 K C 0.372 177.011 176.600 0.064 0.000 1.049 256 K CA 0.338 56.666 56.287 0.068 0.000 0.991 256 K CB 0.828 33.364 32.500 0.060 0.000 0.836 256 K HN 0.613 nan 8.250 nan 0.000 0.500 257 E N 0.784 120.999 120.200 0.025 0.000 2.343 257 E HA 0.437 4.807 4.350 0.034 0.000 0.270 257 E C -1.205 175.369 176.600 -0.044 0.000 0.895 257 E CA -0.592 55.795 56.400 -0.021 0.000 0.767 257 E CB 2.454 32.117 29.700 -0.062 0.000 1.248 257 E HN -0.064 nan 8.360 nan 0.000 0.440 258 L N 1.774 122.942 121.223 -0.091 0.000 2.365 258 L HA 0.537 4.897 4.340 0.034 0.000 0.273 258 L C -0.855 175.872 176.870 -0.238 0.000 1.000 258 L CA -1.154 53.628 54.840 -0.098 0.000 0.819 258 L CB 1.945 43.998 42.059 -0.009 0.000 1.284 258 L HN 0.248 nan 8.230 nan 0.000 0.418 259 V N 2.144 121.915 119.914 -0.239 0.000 2.370 259 V HA 0.611 4.751 4.120 0.034 0.000 0.283 259 V C 0.268 176.200 176.094 -0.269 0.000 1.023 259 V CA -0.512 61.591 62.300 -0.328 0.000 0.857 259 V CB 1.491 33.140 31.823 -0.291 0.000 0.985 259 V HN 0.841 nan 8.190 nan 0.000 0.443 260 A N 4.598 127.230 122.820 -0.313 0.000 2.288 260 A HA 0.695 5.035 4.320 0.034 0.000 0.320 260 A C -1.222 176.360 177.584 -0.005 0.000 1.217 260 A CA -0.434 51.529 52.037 -0.125 0.000 0.840 260 A CB 0.518 19.476 19.000 -0.069 0.000 1.179 260 A HN 0.794 nan 8.150 nan 0.000 0.504 261 Y N 3.981 124.210 120.300 -0.118 0.000 2.587 261 Y HA 0.542 5.112 4.550 0.033 0.000 0.328 261 Y C -0.692 175.213 175.900 0.008 0.000 0.980 261 Y CA -1.208 56.825 58.100 -0.111 0.000 1.272 261 Y CB 0.534 38.881 38.460 -0.188 0.000 1.094 261 Y HN 0.541 nan 8.280 nan 0.000 0.503 262 I N 4.952 125.435 120.570 -0.145 0.000 2.304 262 I HA 0.269 4.459 4.170 0.034 0.000 0.291 262 I C -0.118 175.921 176.117 -0.130 0.000 1.018 262 I CA -0.413 60.880 61.300 -0.011 0.000 1.260 262 I CB 0.965 39.135 38.000 0.284 0.000 1.390 262 I HN 0.431 nan 8.210 nan 0.000 0.475 263 S N 4.459 120.090 115.700 -0.114 0.000 2.430 263 S HA 0.347 4.837 4.470 0.034 0.000 0.289 263 S C 0.180 174.775 174.600 -0.008 0.000 1.143 263 S CA -0.689 57.456 58.200 -0.093 0.000 1.067 263 S CB 0.929 64.081 63.200 -0.080 0.000 0.964 263 S HN 0.553 nan 8.310 nan 0.000 0.485 264 T N 2.617 117.189 114.554 0.031 0.000 2.922 264 T HA 0.323 4.693 4.350 0.034 0.000 0.285 264 T C 0.716 175.363 174.700 -0.088 0.000 1.005 264 T CA -0.409 61.696 62.100 0.008 0.000 1.061 264 T CB 1.286 70.261 68.868 0.179 0.000 1.007 264 T HN 0.532 nan 8.240 nan 0.000 0.502 265 S N 0.405 115.975 115.700 -0.216 0.000 2.576 265 S HA 0.329 4.819 4.470 0.034 0.000 0.272 265 S C 1.559 176.095 174.600 -0.107 0.000 1.352 265 S CA -0.122 57.957 58.200 -0.201 0.000 1.021 265 S CB 0.294 63.287 63.200 -0.346 0.000 0.887 265 S HN 0.876 nan 8.310 nan 0.000 0.542 266 G N 1.514 110.270 108.800 -0.073 0.000 2.744 266 G HA2 0.145 4.125 3.960 0.034 0.000 0.211 266 G HA3 0.145 4.125 3.960 0.034 0.000 0.211 266 G C 0.035 174.933 174.900 -0.004 0.000 1.146 266 G CA -0.193 44.893 45.100 -0.023 0.000 0.787 266 G HN 0.754 nan 8.290 nan 0.000 0.534 267 E N 0.852 121.041 120.200 -0.019 0.000 2.418 267 E HA 0.421 4.791 4.350 0.034 0.000 0.261 267 E C 0.693 177.344 176.600 0.085 0.000 1.070 267 E CA -0.131 56.292 56.400 0.037 0.000 0.931 267 E CB 0.319 30.051 29.700 0.053 0.000 0.954 267 E HN 0.240 nan 8.360 nan 0.000 0.439 268 K N 2.045 122.515 120.400 0.116 0.000 2.494 268 K HA -0.094 4.246 4.320 0.034 0.000 0.273 268 K C 0.454 177.178 176.600 0.207 0.000 0.970 268 K CA 0.587 56.951 56.287 0.129 0.000 0.963 268 K CB -0.360 32.202 32.500 0.102 0.000 0.913 268 K HN 0.762 nan 8.250 nan 0.000 0.502 269 D N -0.657 119.851 120.400 0.181 0.000 2.860 269 D HA -0.250 4.410 4.640 0.034 0.000 0.229 269 D C 1.030 177.555 176.300 0.376 0.000 1.169 269 D CA 1.059 55.197 54.000 0.230 0.000 0.737 269 D CB -1.123 39.786 40.800 0.182 0.000 1.080 269 D HN 0.847 nan 8.370 nan 0.000 0.424 270 A N 0.169 123.132 122.820 0.238 0.000 2.072 270 A HA 0.335 4.676 4.320 0.034 0.000 0.216 270 A C 1.520 179.143 177.584 0.064 0.000 1.156 270 A CA 1.194 53.233 52.037 0.003 0.000 0.701 270 A CB 0.165 19.028 19.000 -0.229 0.000 0.816 270 A HN 0.335 nan 8.150 nan 0.000 0.458 271 G N -1.533 107.387 108.800 0.200 0.000 2.562 271 G HA2 0.454 4.434 3.960 0.034 0.000 0.275 271 G HA3 0.454 4.434 3.960 0.034 0.000 0.275 271 G C -0.414 174.691 174.900 0.342 0.000 1.196 271 G CA 0.405 45.703 45.100 0.329 0.000 0.908 271 G HN 0.206 nan 8.290 nan 0.000 0.524 272 T N -1.087 113.655 114.554 0.314 0.000 2.912 272 T HA 0.378 4.749 4.350 0.034 0.000 0.299 272 T C -0.504 174.250 174.700 0.089 0.000 1.052 272 T CA -0.658 61.542 62.100 0.167 0.000 0.996 272 T CB 1.688 70.602 68.868 0.076 0.000 1.070 272 T HN 0.272 nan 8.240 nan 0.000 0.465 273 D N 2.680 123.104 120.400 0.040 0.000 2.340 273 D HA 0.196 4.856 4.640 0.034 0.000 0.217 273 D C -0.182 175.992 176.300 -0.209 0.000 1.081 273 D CA 0.044 54.004 54.000 -0.065 0.000 0.842 273 D CB 0.420 41.188 40.800 -0.053 0.000 0.934 273 D HN 0.519 nan 8.370 nan 0.000 0.511 274 D N -0.216 120.113 120.400 -0.119 0.000 2.329 274 D HA 0.075 4.735 4.640 0.034 0.000 0.246 274 D C 0.058 176.254 176.300 -0.173 0.000 1.111 274 D CA -0.202 53.688 54.000 -0.183 0.000 0.941 274 D CB 0.560 41.321 40.800 -0.066 0.000 1.169 274 D HN -0.070 nan 8.370 nan 0.000 0.441 275 Y N 0.607 120.919 120.300 0.019 0.000 2.411 275 Y HA 0.267 4.837 4.550 0.034 0.000 0.333 275 Y C 0.586 176.409 175.900 -0.129 0.000 1.186 275 Y CA -0.126 57.949 58.100 -0.042 0.000 1.381 275 Y CB 0.241 38.767 38.460 0.112 0.000 1.273 275 Y HN -0.001 nan 8.280 nan 0.000 0.546 276 M N 3.262 122.748 119.600 -0.189 0.000 2.457 276 M HA 0.385 4.885 4.480 0.034 0.000 0.300 276 M C -1.599 174.430 176.300 -0.452 0.000 1.141 276 M CA -1.122 54.003 55.300 -0.292 0.000 0.901 276 M CB 2.085 34.296 32.600 -0.648 0.000 1.687 276 M HN 0.624 nan 8.290 nan 0.000 0.449 277 Y N 1.137 121.423 120.300 -0.024 0.000 2.512 277 Y HA 0.619 5.189 4.550 0.032 0.000 0.348 277 Y C -0.891 175.030 175.900 0.035 0.000 0.990 277 Y CA -0.849 57.262 58.100 0.019 0.000 1.033 277 Y CB 2.251 40.725 38.460 0.023 0.000 1.259 277 Y HN 0.585 nan 8.280 nan 0.000 0.461 278 F N 1.440 121.351 119.950 -0.066 0.000 2.495 278 F HA 0.900 5.446 4.527 0.031 0.000 0.327 278 F C -0.207 175.338 175.800 -0.424 0.000 1.103 278 F CA -0.541 57.265 58.000 -0.323 0.000 0.949 278 F CB 1.519 40.163 39.000 -0.592 0.000 1.142 278 F HN 0.531 nan 8.300 nan 0.000 0.457 279 G N 5.292 113.021 108.800 -1.784 0.000 2.672 279 G HA2 0.659 4.639 3.960 0.034 0.000 0.292 279 G HA3 0.659 4.639 3.960 0.034 0.000 0.292 279 G C -1.891 171.597 174.900 -2.354 0.000 1.375 279 G CA -0.869 43.081 45.100 -1.917 0.000 0.890 279 G HN 1.038 nan 8.290 nan 0.000 0.476 280 I N -3.766 115.964 120.570 -1.400 0.000 2.894 280 I HA 0.973 5.163 4.170 0.034 0.000 0.302 280 I C -0.422 175.632 176.117 -0.105 0.000 1.188 280 I CA -1.330 59.582 61.300 -0.647 0.000 1.014 280 I CB 2.110 39.989 38.000 -0.201 0.000 1.242 280 I HN 0.787 nan 8.210 nan 0.000 0.430 281 K N 2.492 122.995 120.400 0.172 0.000 2.345 281 K HA 0.731 5.071 4.320 0.034 0.000 0.255 281 K C -0.203 176.455 176.600 0.097 0.000 0.934 281 K CA -0.245 56.148 56.287 0.177 0.000 0.801 281 K CB 1.254 33.882 32.500 0.214 0.000 1.137 281 K HN 0.892 nan 8.250 nan 0.000 0.424 282 T N -1.415 113.180 114.554 0.068 0.000 2.847 282 T HA 0.494 4.864 4.350 0.034 0.000 0.279 282 T C 1.828 176.556 174.700 0.046 0.000 0.984 282 T CA 0.367 62.501 62.100 0.056 0.000 0.988 282 T CB 1.211 70.109 68.868 0.050 0.000 1.040 282 T HN 0.913 nan 8.240 nan 0.000 0.528 283 K N 0.988 121.413 120.400 0.042 0.000 2.059 283 K HA -0.226 4.114 4.320 0.034 0.000 0.212 283 K C 1.709 178.325 176.600 0.026 0.000 1.050 283 K CA 2.594 58.901 56.287 0.033 0.000 0.927 283 K CB -1.770 30.748 32.500 0.031 0.000 0.714 283 K HN 0.847 nan 8.250 nan 0.000 0.447 284 D N -1.464 118.951 120.400 0.025 0.000 2.108 284 D HA 0.009 4.669 4.640 0.034 0.000 0.190 284 D C 1.632 177.941 176.300 0.015 0.000 0.995 284 D CA 2.586 56.598 54.000 0.019 0.000 0.834 284 D CB -0.273 40.539 40.800 0.019 0.000 0.967 284 D HN 0.751 nan 8.370 nan 0.000 0.446 285 G N -2.034 106.777 108.800 0.019 0.000 3.288 285 G HA2 0.090 4.070 3.960 0.034 0.000 0.219 285 G HA3 0.090 4.070 3.960 0.034 0.000 0.219 285 G C 0.375 175.284 174.900 0.015 0.000 0.944 285 G CA 0.381 45.490 45.100 0.015 0.000 0.854 285 G HN 0.630 nan 8.290 nan 0.000 0.632 286 K N 0.855 121.265 120.400 0.017 0.000 2.326 286 K HA 0.732 5.072 4.320 0.034 0.000 0.275 286 K C 0.546 177.158 176.600 0.019 0.000 1.018 286 K CA 0.671 56.963 56.287 0.010 0.000 0.962 286 K CB 0.365 32.870 32.500 0.007 0.000 0.953 286 K HN 1.420 nan 8.250 nan 0.000 0.475 287 T N -1.233 113.323 114.554 0.004 0.000 2.916 287 T HA 0.634 5.004 4.350 0.034 0.000 0.292 287 T C -0.522 174.115 174.700 -0.106 0.000 1.055 287 T CA -0.757 61.352 62.100 0.014 0.000 1.009 287 T CB 1.621 70.569 68.868 0.132 0.000 1.118 287 T HN 0.630 nan 8.240 nan 0.000 0.497 288 Q N 0.166 119.828 119.800 -0.231 0.000 2.331 288 Q HA 0.503 4.863 4.340 0.034 0.000 0.272 288 Q C -1.589 173.955 176.000 -0.760 0.000 1.062 288 Q CA -0.556 54.908 55.803 -0.564 0.000 0.806 288 Q CB 2.177 30.472 28.738 -0.738 0.000 1.312 288 Q HN 0.800 nan 8.270 nan 0.000 0.431 289 E N 2.670 122.406 120.200 -0.773 0.000 2.256 289 E HA 0.358 4.728 4.350 0.034 0.000 0.268 289 E C -1.395 174.871 176.600 -0.558 0.000 0.877 289 E CA -0.569 55.517 56.400 -0.523 0.000 0.757 289 E CB 1.528 31.121 29.700 -0.178 0.000 1.183 289 E HN 0.477 nan 8.360 nan 0.000 0.418 290 W N 1.801 123.032 121.300 -0.115 0.000 2.689 290 W HA 0.316 4.992 4.660 0.027 0.000 0.340 290 W C 0.187 176.673 176.519 -0.055 0.000 1.060 290 W CA -0.688 56.618 57.345 -0.064 0.000 1.218 290 W CB 1.420 30.919 29.460 0.066 0.000 1.410 290 W HN 0.508 nan 8.180 nan 0.000 0.528 291 E N 2.284 122.452 120.200 -0.055 0.000 2.259 291 E HA 0.174 4.544 4.350 0.034 0.000 0.281 291 E C -0.375 176.171 176.600 -0.091 0.000 1.037 291 E CA -0.258 55.898 56.400 -0.407 0.000 0.854 291 E CB 0.703 29.969 29.700 -0.722 0.000 1.051 291 E HN 0.303 nan 8.360 nan 0.000 0.409 292 M N 4.435 123.940 119.600 -0.159 0.000 2.264 292 M HA 0.122 4.622 4.480 0.034 0.000 0.340 292 M C -0.725 175.493 176.300 -0.137 0.000 1.420 292 M CA 0.299 55.440 55.300 -0.265 0.000 1.254 292 M CB 0.293 32.541 32.600 -0.586 0.000 1.575 292 M HN 0.283 nan 8.290 nan 0.000 0.452 293 D N 3.318 123.810 120.400 0.154 0.000 2.319 293 D HA 0.307 4.967 4.640 0.034 0.000 0.237 293 D C -1.038 175.403 176.300 0.235 0.000 1.353 293 D CA -0.257 53.871 54.000 0.213 0.000 0.992 293 D CB 0.971 41.921 40.800 0.250 0.000 1.368 293 D HN 0.504 nan 8.370 nan 0.000 0.564 294 N N 2.400 121.168 118.700 0.114 0.000 2.448 294 N HA 0.359 5.119 4.740 0.034 0.000 0.274 294 N C -1.604 173.842 175.510 -0.107 0.000 1.239 294 N CA -1.530 51.434 53.050 -0.144 0.000 0.982 294 N CB 1.073 39.192 38.487 -0.614 0.000 1.199 294 N HN 0.107 nan 8.380 nan 0.000 0.576 295 P HA -0.112 nan 4.420 nan 0.000 0.214 295 P C 0.497 177.770 177.300 -0.044 0.000 1.163 295 P CA 1.129 64.205 63.100 -0.040 0.000 0.889 295 P CB -0.062 31.643 31.700 0.009 0.000 0.790 296 G N -1.384 107.361 108.800 -0.092 0.000 2.630 296 G HA2 0.139 4.119 3.960 0.034 0.000 0.223 296 G HA3 0.139 4.119 3.960 0.034 0.000 0.223 296 G C -0.395 174.475 174.900 -0.051 0.000 1.434 296 G CA -0.245 44.822 45.100 -0.054 0.000 1.057 296 G HN 0.093 nan 8.290 nan 0.000 0.570 297 N N 1.171 119.851 118.700 -0.032 0.000 2.405 297 N HA 0.131 4.892 4.740 0.034 0.000 0.260 297 N C -0.625 174.866 175.510 -0.032 0.000 1.152 297 N CA -0.166 52.877 53.050 -0.012 0.000 0.948 297 N CB 0.245 38.738 38.487 0.010 0.000 1.111 297 N HN 0.231 nan 8.380 nan 0.000 0.485 298 D N 3.002 123.390 120.400 -0.019 0.000 2.341 298 D HA 0.099 4.759 4.640 0.034 0.000 0.245 298 D C 0.258 176.577 176.300 0.032 0.000 1.106 298 D CA 0.132 54.064 54.000 -0.113 0.000 0.905 298 D CB 0.485 41.242 40.800 -0.072 0.000 1.202 298 D HN 0.573 nan 8.370 nan 0.000 0.426 299 F N -0.949 119.052 119.950 0.084 0.000 2.983 299 F HA -0.264 4.283 4.527 0.033 0.000 0.288 299 F C 0.793 176.673 175.800 0.134 0.000 0.980 299 F CA 0.057 58.119 58.000 0.102 0.000 0.965 299 F CB -1.737 37.220 39.000 -0.072 0.000 0.967 299 F HN 0.213 nan 8.300 nan 0.000 0.800 300 M N -0.734 118.978 119.600 0.188 0.000 2.228 300 M HA 0.202 4.702 4.480 0.034 0.000 0.326 300 M C 1.027 177.426 176.300 0.166 0.000 1.122 300 M CA -0.144 55.250 55.300 0.157 0.000 1.161 300 M CB 0.328 32.985 32.600 0.095 0.000 1.437 300 M HN 0.114 nan 8.290 nan 0.000 0.465 301 T N 2.041 116.677 114.554 0.136 0.000 2.831 301 T HA 0.204 4.575 4.350 0.034 0.000 0.291 301 T C 1.185 175.931 174.700 0.077 0.000 0.981 301 T CA 1.347 63.508 62.100 0.101 0.000 1.174 301 T CB 0.058 68.979 68.868 0.087 0.000 0.929 301 T HN 1.007 nan 8.240 nan 0.000 0.532 302 G N 3.217 112.049 108.800 0.054 0.000 2.225 302 G HA2 -0.310 3.670 3.960 0.034 0.000 0.254 302 G HA3 -0.310 3.670 3.960 0.034 0.000 0.254 302 G C 0.468 175.403 174.900 0.059 0.000 0.988 302 G CA 0.193 45.318 45.100 0.042 0.000 0.625 302 G HN 1.173 nan 8.290 nan 0.000 0.527 303 S N -0.326 115.418 115.700 0.074 0.000 2.603 303 S HA 0.639 5.129 4.470 0.034 0.000 0.268 303 S C -0.078 174.541 174.600 0.030 0.000 1.317 303 S CA -0.035 58.207 58.200 0.070 0.000 1.012 303 S CB 1.792 65.030 63.200 0.062 0.000 0.926 303 S HN 0.414 nan 8.310 nan 0.000 0.539 304 K N 1.635 122.045 120.400 0.017 0.000 2.389 304 K HA 0.374 4.714 4.320 0.034 0.000 0.261 304 K C -1.170 175.332 176.600 -0.164 0.000 1.014 304 K CA -0.519 55.691 56.287 -0.129 0.000 0.920 304 K CB 0.901 33.336 32.500 -0.107 0.000 1.149 304 K HN 0.600 nan 8.250 nan 0.000 0.444 305 D N 1.244 121.489 120.400 -0.257 0.000 2.272 305 D HA 0.325 4.986 4.640 0.034 0.000 0.247 305 D C -0.522 175.547 176.300 -0.385 0.000 0.990 305 D CA -0.217 53.592 54.000 -0.319 0.000 0.931 305 D CB 2.175 42.705 40.800 -0.451 0.000 1.195 305 D HN 0.288 nan 8.370 nan 0.000 0.477 306 T N 1.455 115.700 114.554 -0.514 0.000 2.847 306 T HA 0.373 4.743 4.350 0.034 0.000 0.291 306 T C -0.825 173.422 174.700 -0.755 0.000 0.998 306 T CA -0.549 61.313 62.100 -0.395 0.000 0.967 306 T CB 0.240 69.011 68.868 -0.161 0.000 0.954 306 T HN 0.122 nan 8.240 nan 0.000 0.441 307 Y N 1.342 121.452 120.300 -0.316 0.000 2.328 307 Y HA 0.494 5.064 4.550 0.032 0.000 0.337 307 Y C 0.817 176.068 175.900 -1.081 0.000 0.966 307 Y CA -0.957 56.781 58.100 -0.603 0.000 1.136 307 Y CB 1.486 39.639 38.460 -0.511 0.000 1.170 307 Y HN 0.462 nan 8.280 nan 0.000 0.470 308 T N 4.918 118.999 114.554 -0.787 0.000 2.771 308 T HA 0.529 4.900 4.350 0.034 0.000 0.281 308 T C -0.958 173.235 174.700 -0.846 0.000 0.982 308 T CA -0.544 61.090 62.100 -0.776 0.000 0.978 308 T CB 0.067 68.689 68.868 -0.409 0.000 0.930 308 T HN 0.184 nan 8.240 nan 0.000 0.447 309 F N 1.426 121.094 119.950 -0.471 0.000 2.458 309 F HA 0.598 5.143 4.527 0.031 0.000 0.336 309 F C 0.643 176.158 175.800 -0.476 0.000 1.114 309 F CA -1.447 56.051 58.000 -0.836 0.000 0.987 309 F CB 0.913 38.993 39.000 -1.533 0.000 1.130 309 F HN 0.481 nan 8.300 nan 0.000 0.458 310 K N 3.992 124.413 120.400 0.035 0.000 2.299 310 K HA 0.606 4.946 4.320 0.034 0.000 0.268 310 K C -0.714 176.193 176.600 0.511 0.000 1.075 310 K CA -0.759 55.685 56.287 0.262 0.000 0.936 310 K CB 0.114 32.790 32.500 0.294 0.000 1.228 310 K HN 0.581 nan 8.250 nan 0.000 0.454 311 L N 2.213 123.673 121.223 0.396 0.000 2.490 311 L HA 0.226 4.586 4.340 0.034 0.000 0.274 311 L C 2.179 179.222 176.870 0.289 0.000 1.201 311 L CA 1.035 56.135 54.840 0.432 0.000 0.869 311 L CB 0.718 42.945 42.059 0.281 0.000 1.123 311 L HN 0.820 nan 8.230 nan 0.000 0.484 312 K N 1.663 122.200 120.400 0.228 0.000 2.228 312 K HA -0.038 4.302 4.320 0.034 0.000 0.202 312 K C 0.692 177.357 176.600 0.109 0.000 1.051 312 K CA 1.171 57.541 56.287 0.139 0.000 0.960 312 K CB -0.387 32.156 32.500 0.072 0.000 0.743 312 K HN 0.681 nan 8.250 nan 0.000 0.458 313 D N 0.580 121.047 120.400 0.110 0.000 2.468 313 D HA 0.316 4.977 4.640 0.034 0.000 0.218 313 D C 1.364 177.720 176.300 0.093 0.000 1.155 313 D CA 0.606 54.659 54.000 0.088 0.000 0.924 313 D CB 0.745 41.590 40.800 0.076 0.000 1.029 313 D HN 0.459 nan 8.370 nan 0.000 0.515 314 E N 2.524 122.776 120.200 0.086 0.000 2.085 314 E HA -0.231 4.139 4.350 0.034 0.000 0.194 314 E C 1.340 177.982 176.600 0.069 0.000 0.994 314 E CA 1.663 58.112 56.400 0.082 0.000 0.801 314 E CB -1.325 28.420 29.700 0.074 0.000 0.743 314 E HN 0.641 nan 8.360 nan 0.000 0.453 315 N N -0.409 118.327 118.700 0.060 0.000 3.245 315 N HA 0.544 5.304 4.740 0.034 0.000 0.296 315 N C -0.136 175.405 175.510 0.053 0.000 1.254 315 N CA 0.572 53.653 53.050 0.052 0.000 1.190 315 N CB -0.611 37.903 38.487 0.044 0.000 1.460 315 N HN 1.116 nan 8.380 nan 0.000 0.538 316 L N -1.381 119.877 121.223 0.059 0.000 2.381 316 L HA 1.075 5.435 4.340 0.034 0.000 0.268 316 L C 0.348 177.251 176.870 0.055 0.000 0.997 316 L CA -1.073 53.803 54.840 0.060 0.000 0.818 316 L CB 0.470 42.573 42.059 0.073 0.000 1.310 316 L HN 0.835 nan 8.230 nan 0.000 0.416 317 K N 1.226 121.656 120.400 0.050 0.000 2.156 317 K HA 0.796 5.136 4.320 0.034 0.000 0.250 317 K C 0.868 177.498 176.600 0.050 0.000 0.955 317 K CA 0.049 56.364 56.287 0.047 0.000 0.855 317 K CB 0.851 33.375 32.500 0.040 0.000 1.101 317 K HN 0.832 nan 8.250 nan 0.000 0.434 318 I N 0.257 120.856 120.570 0.048 0.000 2.264 318 I HA -0.255 3.935 4.170 0.034 0.000 0.248 318 I C 1.234 177.382 176.117 0.052 0.000 1.111 318 I CA 1.361 62.692 61.300 0.051 0.000 1.382 318 I CB -0.011 38.017 38.000 0.046 0.000 1.060 318 I HN 0.717 nan 8.210 nan 0.000 0.418 319 D N 0.855 121.282 120.400 0.046 0.000 2.269 319 D HA -0.130 4.530 4.640 0.034 0.000 0.208 319 D C 1.562 177.889 176.300 0.044 0.000 0.963 319 D CA 0.941 54.967 54.000 0.044 0.000 0.864 319 D CB -0.237 40.586 40.800 0.037 0.000 0.936 319 D HN 0.357 nan 8.370 nan 0.000 0.505 320 D N 0.392 120.820 120.400 0.046 0.000 2.264 320 D HA -0.019 4.641 4.640 0.034 0.000 0.208 320 D C 0.880 177.211 176.300 0.053 0.000 0.966 320 D CA 0.264 54.291 54.000 0.046 0.000 0.864 320 D CB 0.329 41.157 40.800 0.047 0.000 0.933 320 D HN 0.304 nan 8.370 nan 0.000 0.499 321 I N 1.861 122.467 120.570 0.060 0.000 2.260 321 I HA 0.012 4.202 4.170 0.034 0.000 0.297 321 I C 1.620 177.775 176.117 0.064 0.000 1.143 321 I CA 0.016 61.356 61.300 0.067 0.000 1.271 321 I CB 0.662 38.710 38.000 0.079 0.000 1.461 321 I HN -0.127 nan 8.210 nan 0.000 0.530 322 Q N 4.242 124.079 119.800 0.062 0.000 2.245 322 Q HA -0.017 4.343 4.340 0.034 0.000 0.201 322 Q C -0.049 175.995 176.000 0.073 0.000 0.955 322 Q CA 1.033 56.872 55.803 0.060 0.000 0.870 322 Q CB 0.419 29.188 28.738 0.052 0.000 0.945 322 Q HN 0.655 nan 8.270 nan 0.000 0.461 323 N N -0.782 117.972 118.700 0.090 0.000 2.284 323 N HA 0.534 5.295 4.740 0.034 0.000 0.289 323 N C -1.648 173.908 175.510 0.075 0.000 1.179 323 N CA -0.431 52.696 53.050 0.128 0.000 0.774 323 N CB 1.905 40.518 38.487 0.211 0.000 1.548 323 N HN -0.049 nan 8.380 nan 0.000 0.473 324 M N 1.236 120.893 119.600 0.095 0.000 2.365 324 M HA 0.462 4.962 4.480 0.034 0.000 0.287 324 M C -1.977 174.359 176.300 0.060 0.000 1.154 324 M CA -0.581 54.654 55.300 -0.107 0.000 0.941 324 M CB 2.158 34.766 32.600 0.015 0.000 1.704 324 M HN 0.745 nan 8.290 nan 0.000 0.479 325 W N 3.601 124.757 121.300 -0.240 0.000 3.213 325 W HA 0.817 5.498 4.660 0.036 0.000 0.318 325 W C -2.089 174.379 176.519 -0.085 0.000 1.248 325 W CA -1.055 56.240 57.345 -0.084 0.000 1.187 325 W CB 0.353 29.764 29.460 -0.083 0.000 1.403 325 W HN 0.688 nan 8.180 nan 0.000 0.556 326 I N 1.064 121.821 120.570 0.312 0.000 2.577 326 I HA 0.799 4.989 4.170 0.034 0.000 0.305 326 I C -0.420 175.940 176.117 0.405 0.000 0.986 326 I CA -1.353 60.113 61.300 0.276 0.000 1.189 326 I CB 2.018 40.159 38.000 0.236 0.000 1.355 326 I HN 0.774 nan 8.210 nan 0.000 0.476 327 R N 4.085 124.784 120.500 0.332 0.000 2.564 327 R HA 0.437 4.797 4.340 0.034 0.000 0.284 327 R C -1.468 174.962 176.300 0.217 0.000 1.031 327 R CA -0.810 55.461 56.100 0.286 0.000 0.904 327 R CB 2.070 32.562 30.300 0.320 0.000 1.199 327 R HN 0.851 nan 8.270 nan 0.000 0.443 328 K N 2.673 123.156 120.400 0.139 0.000 2.110 328 K HA 0.361 4.701 4.320 0.034 0.000 0.263 328 K C -0.938 175.754 176.600 0.153 0.000 0.975 328 K CA -0.667 55.685 56.287 0.109 0.000 0.895 328 K CB 1.210 33.738 32.500 0.047 0.000 1.060 328 K HN 0.483 nan 8.250 nan 0.000 0.448 329 R N 1.409 122.037 120.500 0.214 0.000 2.561 329 R HA 0.295 4.655 4.340 0.034 0.000 0.297 329 R C -1.267 175.126 176.300 0.154 0.000 0.969 329 R CA -0.409 55.816 56.100 0.208 0.000 0.879 329 R CB 1.416 31.912 30.300 0.326 0.000 1.178 329 R HN 0.592 nan 8.270 nan 0.000 0.445 330 K N 3.217 123.673 120.400 0.093 0.000 2.447 330 K HA -0.032 4.308 4.320 0.034 0.000 0.281 330 K C 0.171 176.771 176.600 0.000 0.000 1.031 330 K CA 0.287 56.596 56.287 0.038 0.000 1.019 330 K CB 0.009 32.525 32.500 0.028 0.000 0.918 330 K HN 0.726 nan 8.250 nan 0.000 0.476 331 Y N 2.505 122.643 120.300 -0.270 0.000 2.184 331 Y HA -0.088 4.482 4.550 0.034 0.000 0.290 331 Y C 1.497 177.306 175.900 -0.152 0.000 1.129 331 Y CA 2.479 60.320 58.100 -0.431 0.000 1.144 331 Y CB 0.263 38.424 38.460 -0.499 0.000 0.995 331 Y HN 0.832 nan 8.280 nan 0.000 0.513 332 T N -3.507 110.880 114.554 -0.279 0.000 2.538 332 T HA 0.629 4.999 4.350 0.034 0.000 0.216 332 T C 0.924 175.550 174.700 -0.122 0.000 0.763 332 T CA -0.159 61.764 62.100 -0.294 0.000 1.313 332 T CB 0.447 69.072 68.868 -0.405 0.000 1.592 332 T HN 0.065 nan 8.240 nan 0.000 0.466 333 A N -0.128 122.632 122.820 -0.100 0.000 2.390 333 A HA 0.658 4.998 4.320 0.034 0.000 0.232 333 A C 0.849 178.413 177.584 -0.033 0.000 1.233 333 A CA -0.212 51.794 52.037 -0.052 0.000 0.907 333 A CB -0.901 18.071 19.000 -0.046 0.000 0.967 333 A HN 1.208 nan 8.150 nan 0.000 0.512 334 F N 1.373 121.302 119.950 -0.034 0.000 2.506 334 F HA 0.544 5.092 4.527 0.034 0.000 0.371 334 F C -2.268 173.546 175.800 0.023 0.000 1.078 334 F CA -2.527 55.474 58.000 0.002 0.000 1.195 334 F CB -0.506 38.508 39.000 0.023 0.000 1.099 334 F HN 0.161 nan 8.300 nan 0.000 0.548 335 P HA 0.178 nan 4.420 nan 0.000 0.238 335 P C -0.772 176.559 177.300 0.051 0.000 1.794 335 P CA -0.127 62.988 63.100 0.024 0.000 1.088 335 P CB 0.007 31.705 31.700 -0.003 0.000 1.923 336 D N 2.353 122.801 120.400 0.080 0.000 2.470 336 D HA 0.205 4.865 4.640 0.034 0.000 0.226 336 D C 0.475 176.870 176.300 0.158 0.000 1.196 336 D CA 0.221 54.294 54.000 0.121 0.000 0.979 336 D CB 0.762 41.632 40.800 0.117 0.000 1.059 336 D HN 0.238 nan 8.370 nan 0.000 0.515 337 A N 3.056 125.986 122.820 0.184 0.000 2.351 337 A HA 0.287 4.627 4.320 0.034 0.000 0.257 337 A C -0.743 177.145 177.584 0.506 0.000 1.087 337 A CA -0.317 51.893 52.037 0.289 0.000 0.798 337 A CB 0.614 19.729 19.000 0.191 0.000 1.033 337 A HN 0.534 nan 8.150 nan 0.000 0.488 338 Y N 0.849 121.337 120.300 0.313 0.000 2.376 338 Y HA 0.547 5.117 4.550 0.034 0.000 0.340 338 Y C -0.204 175.641 175.900 -0.092 0.000 0.965 338 Y CA -0.782 57.384 58.100 0.110 0.000 1.078 338 Y CB 1.626 40.070 38.460 -0.026 0.000 1.193 338 Y HN 0.623 nan 8.280 nan 0.000 0.452 339 K N 8.942 128.665 120.400 -1.128 0.000 2.521 339 K HA 0.439 4.779 4.320 0.034 0.000 0.248 339 K C -3.077 172.825 176.600 -1.163 0.000 0.978 339 K CA -2.264 53.283 56.287 -1.233 0.000 0.947 339 K CB 1.200 32.727 32.500 -1.623 0.000 1.165 339 K HN 0.377 nan 8.250 nan 0.000 0.445 340 P HA 0.070 nan 4.420 nan 0.000 0.281 340 P C -0.150 176.949 177.300 -0.335 0.000 1.252 340 P CA 0.001 62.803 63.100 -0.497 0.000 0.778 340 P CB 1.554 33.137 31.700 -0.195 0.000 0.895 341 E N 3.025 123.093 120.200 -0.221 0.000 2.112 341 E HA -0.068 4.302 4.350 0.034 0.000 0.190 341 E C 0.421 176.972 176.600 -0.082 0.000 0.979 341 E CA 0.480 56.788 56.400 -0.153 0.000 0.814 341 E CB 0.280 29.912 29.700 -0.112 0.000 0.762 341 E HN 0.506 nan 8.360 nan 0.000 0.460 342 N N -0.396 118.276 118.700 -0.046 0.000 3.171 342 N HA 0.116 4.876 4.740 0.034 0.000 0.239 342 N C -1.902 173.627 175.510 0.032 0.000 1.275 342 N CA -0.509 52.544 53.050 0.005 0.000 0.920 342 N CB 1.363 39.867 38.487 0.028 0.000 1.554 342 N HN 0.106 nan 8.380 nan 0.000 0.504 343 I N 0.582 121.190 120.570 0.065 0.000 2.569 343 I HA 0.504 4.694 4.170 0.034 0.000 0.290 343 I C -1.419 174.744 176.117 0.077 0.000 1.088 343 I CA -0.524 60.828 61.300 0.087 0.000 1.047 343 I CB 1.519 39.602 38.000 0.140 0.000 1.237 343 I HN 0.389 nan 8.210 nan 0.000 0.421 344 K N 7.881 128.318 120.400 0.062 0.000 2.221 344 K HA 0.592 4.932 4.320 0.034 0.000 0.258 344 K C -1.133 175.465 176.600 -0.005 0.000 0.944 344 K CA -0.824 55.463 56.287 -0.001 0.000 0.823 344 K CB 2.043 34.508 32.500 -0.059 0.000 1.113 344 K HN 0.444 nan 8.250 nan 0.000 0.431 345 I N 4.298 124.855 120.570 -0.023 0.000 2.377 345 I HA 0.382 4.572 4.170 0.034 0.000 0.293 345 I C -0.029 176.042 176.117 -0.078 0.000 0.987 345 I CA -0.646 60.637 61.300 -0.029 0.000 1.185 345 I CB 1.180 39.210 38.000 0.050 0.000 1.341 345 I HN 0.538 nan 8.210 nan 0.000 0.455 346 I N 4.989 125.495 120.570 -0.107 0.000 2.436 346 I HA 0.543 4.733 4.170 0.034 0.000 0.289 346 I C -0.121 175.945 176.117 -0.086 0.000 1.010 346 I CA -0.586 60.642 61.300 -0.120 0.000 1.098 346 I CB 2.079 39.972 38.000 -0.178 0.000 1.266 346 I HN 0.648 nan 8.210 nan 0.000 0.434 347 A N 5.407 128.198 122.820 -0.049 0.000 2.363 347 A HA 0.554 4.894 4.320 0.034 0.000 0.296 347 A C -0.225 177.354 177.584 -0.009 0.000 1.237 347 A CA -0.444 51.580 52.037 -0.022 0.000 0.773 347 A CB 0.382 19.387 19.000 0.009 0.000 1.153 347 A HN 0.797 nan 8.150 nan 0.000 0.473 348 N N 1.562 120.256 118.700 -0.010 0.000 2.688 348 N HA -0.177 4.583 4.740 0.034 0.000 0.261 348 N C 1.038 176.560 175.510 0.020 0.000 1.116 348 N CA 1.855 54.914 53.050 0.016 0.000 0.689 348 N CB -1.088 37.417 38.487 0.030 0.000 0.882 348 N HN 2.110 nan 8.380 nan 0.000 0.554 349 G N -1.842 106.961 108.800 0.006 0.000 2.216 349 G HA2 -0.290 3.690 3.960 0.034 0.000 0.269 349 G HA3 -0.290 3.690 3.960 0.034 0.000 0.269 349 G C 0.238 175.116 174.900 -0.036 0.000 0.981 349 G CA 1.837 46.935 45.100 -0.003 0.000 0.658 349 G HN 1.142 nan 8.290 nan 0.000 0.539 350 K N 0.421 120.808 120.400 -0.021 0.000 2.358 350 K HA 0.808 5.148 4.320 0.034 0.000 0.260 350 K C 0.263 176.844 176.600 -0.031 0.000 0.956 350 K CA -0.066 56.218 56.287 -0.004 0.000 0.834 350 K CB 1.795 34.310 32.500 0.024 0.000 1.102 350 K HN 1.009 nan 8.250 nan 0.000 0.431 351 V N 2.310 122.189 119.914 -0.058 0.000 2.788 351 V HA 0.085 4.225 4.120 0.034 0.000 0.307 351 V C 1.463 177.519 176.094 -0.063 0.000 1.069 351 V CA 0.842 63.042 62.300 -0.167 0.000 1.173 351 V CB 1.077 32.585 31.823 -0.524 0.000 0.925 351 V HN 1.053 nan 8.190 nan 0.000 0.492 352 V N 1.998 121.874 119.914 -0.062 0.000 3.392 352 V HA 0.503 4.643 4.120 0.034 0.000 0.294 352 V C -0.138 175.968 176.094 0.020 0.000 1.561 352 V CA -0.110 62.194 62.300 0.006 0.000 1.056 352 V CB 0.707 32.542 31.823 0.020 0.000 0.882 352 V HN 0.500 nan 8.190 nan 0.000 0.440 353 V N 0.823 120.728 119.914 -0.014 0.000 2.852 353 V HA 0.602 4.743 4.120 0.034 0.000 0.300 353 V C -1.600 174.484 176.094 -0.017 0.000 1.205 353 V CA 0.058 62.373 62.300 0.025 0.000 0.940 353 V CB 2.092 33.956 31.823 0.067 0.000 1.047 353 V HN 0.327 nan 8.190 nan 0.000 0.429 354 D N 2.958 123.375 120.400 0.028 0.000 3.100 354 D HA 0.287 4.947 4.640 0.034 0.000 0.350 354 D C 0.238 176.585 176.300 0.079 0.000 1.310 354 D CA -0.016 53.998 54.000 0.024 0.000 0.741 354 D CB 0.747 41.570 40.800 0.039 0.000 1.248 354 D HN 0.722 nan 8.370 nan 0.000 0.527 355 K N 1.258 121.715 120.400 0.096 0.000 2.378 355 K HA 0.218 4.558 4.320 0.034 0.000 0.288 355 K C 0.185 176.847 176.600 0.104 0.000 1.057 355 K CA -0.275 56.084 56.287 0.120 0.000 0.971 355 K CB 0.145 32.749 32.500 0.172 0.000 0.975 355 K HN 0.198 nan 8.250 nan 0.000 0.475 356 D N 1.732 122.185 120.400 0.089 0.000 2.362 356 D HA 0.387 5.047 4.640 0.034 0.000 0.242 356 D C 0.833 177.173 176.300 0.066 0.000 1.132 356 D CA 0.012 54.048 54.000 0.060 0.000 0.907 356 D CB 1.133 41.963 40.800 0.049 0.000 1.195 356 D HN 0.545 nan 8.370 nan 0.000 0.429 357 I N 0.364 120.937 120.570 0.004 0.000 3.626 357 I HA -0.044 4.146 4.170 0.034 0.000 0.256 357 I C 0.817 176.885 176.117 -0.081 0.000 1.105 357 I CA -0.381 60.900 61.300 -0.032 0.000 1.656 357 I CB 0.138 38.014 38.000 -0.206 0.000 1.672 357 I HN 0.245 nan 8.210 nan 0.000 0.421 358 N N 2.076 120.673 118.700 -0.172 0.000 2.678 358 N HA -0.183 4.578 4.740 0.034 0.000 0.250 358 N C -0.225 175.159 175.510 -0.211 0.000 1.136 358 N CA 1.134 54.059 53.050 -0.208 0.000 0.757 358 N CB -0.831 37.584 38.487 -0.120 0.000 1.135 358 N HN 0.558 nan 8.380 nan 0.000 0.565 359 E N -1.044 119.042 120.200 -0.191 0.000 2.280 359 E HA 0.278 4.648 4.350 0.034 0.000 0.264 359 E C -0.196 176.283 176.600 -0.201 0.000 1.064 359 E CA -0.603 55.744 56.400 -0.088 0.000 0.900 359 E CB 0.596 30.331 29.700 0.058 0.000 1.123 359 E HN 0.098 nan 8.360 nan 0.000 0.418 360 W N 1.591 122.865 121.300 -0.043 0.000 2.365 360 W HA 0.354 5.034 4.660 0.034 0.000 0.316 360 W C -0.260 176.258 176.519 -0.001 0.000 1.164 360 W CA -0.278 57.040 57.345 -0.046 0.000 1.204 360 W CB 0.605 30.054 29.460 -0.019 0.000 1.213 360 W HN 0.210 nan 8.180 nan 0.000 0.539 361 I N 4.164 124.893 120.570 0.264 0.000 2.382 361 I HA 0.305 4.496 4.170 0.034 0.000 0.286 361 I C 0.049 176.315 176.117 0.249 0.000 1.002 361 I CA -0.644 60.793 61.300 0.229 0.000 1.135 361 I CB 0.852 38.967 38.000 0.192 0.000 1.288 361 I HN 0.371 nan 8.210 nan 0.000 0.448 362 S N 3.884 119.695 115.700 0.185 0.000 2.638 362 S HA 0.958 5.448 4.470 0.034 0.000 0.302 362 S C 0.202 174.857 174.600 0.092 0.000 1.096 362 S CA -0.079 58.202 58.200 0.133 0.000 0.953 362 S CB 2.162 65.414 63.200 0.087 0.000 1.107 362 S HN 1.145 nan 8.310 nan 0.000 0.503 363 G N 2.011 110.852 108.800 0.068 0.000 2.539 363 G HA2 -0.244 3.736 3.960 0.034 0.000 0.256 363 G HA3 -0.244 3.736 3.960 0.034 0.000 0.256 363 G C -0.293 174.641 174.900 0.056 0.000 1.233 363 G CA 0.235 45.364 45.100 0.049 0.000 0.936 363 G HN 0.881 nan 8.290 nan 0.000 0.571 364 N N 1.172 119.898 118.700 0.043 0.000 2.321 364 N HA 0.424 5.184 4.740 0.034 0.000 0.242 364 N C 0.376 175.909 175.510 0.039 0.000 1.141 364 N CA 0.577 53.653 53.050 0.043 0.000 0.864 364 N CB 0.754 39.255 38.487 0.023 0.000 1.100 364 N HN 0.621 nan 8.380 nan 0.000 0.510 365 S N -0.082 115.653 115.700 0.059 0.000 2.559 365 S HA 0.075 4.566 4.470 0.034 0.000 0.282 365 S C 0.490 175.138 174.600 0.080 0.000 1.336 365 S CA 0.211 58.451 58.200 0.067 0.000 1.037 365 S CB 0.475 63.740 63.200 0.109 0.000 0.853 365 S HN 0.195 nan 8.310 nan 0.000 0.523 366 T N 2.670 117.255 114.554 0.051 0.000 3.150 366 T HA 0.212 4.582 4.350 0.034 0.000 0.383 366 T C -0.704 174.059 174.700 0.104 0.000 1.313 366 T CA -0.297 61.831 62.100 0.046 0.000 1.235 366 T CB -0.229 68.538 68.868 -0.168 0.000 1.088 366 T HN 0.521 nan 8.240 nan 0.000 0.556 367 Y N 3.326 123.683 120.300 0.094 0.000 2.544 367 Y HA 0.180 4.750 4.550 0.033 0.000 0.330 367 Y C 0.490 176.489 175.900 0.166 0.000 1.136 367 Y CA 0.036 58.204 58.100 0.112 0.000 1.417 367 Y CB 0.302 38.840 38.460 0.129 0.000 1.229 367 Y HN 0.452 nan 8.280 nan 0.000 0.532 368 N N 5.938 124.538 118.700 -0.166 0.000 2.456 368 N HA 0.278 5.038 4.740 0.034 0.000 0.288 368 N C 0.574 176.069 175.510 -0.024 0.000 1.059 368 N CA -0.322 52.731 53.050 0.004 0.000 0.946 368 N CB 0.972 39.428 38.487 -0.052 0.000 1.150 368 N HN 0.716 nan 8.380 nan 0.000 0.479 369 I N -3.128 117.543 120.570 0.168 0.000 4.227 369 I HA 0.465 4.655 4.170 0.034 0.000 0.334 369 I C 0.309 176.507 176.117 0.136 0.000 1.341 369 I CA -0.032 61.387 61.300 0.198 0.000 1.123 369 I CB -0.213 37.964 38.000 0.294 0.000 1.097 369 I HN 0.299 nan 8.210 nan 0.000 0.399 370 K N 0.000 120.468 120.400 0.113 0.000 2.780 370 K HA 0.000 4.340 4.320 0.034 0.000 0.191 370 K CA 0.000 56.341 56.287 0.090 0.000 0.838 370 K CB 0.000 32.559 32.500 0.098 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543