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 1fpb_1_B DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAH DATA SEQUENCE XXXXXXXXXX XXXXXXKLDV LSNDLVINVL KSSFATCVLV TEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKNSTD EPSEKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AMVNGVNCFM LDPAIGEFIL VDRNVKIKKK DATA SEQUENCE GSIYSINEGY AKEFDPAITE YIQRKKFPPD NSAPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFMYP ANKKSPKGKL RLLYECNPMA YVMEKAGGLA TTGKEAVLDI DATA SEQUENCE VPTDIHQRAP IILGSPEDVT ELLEIYQKHA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.803 175.800 0.006 0.000 0.967 6 F CA 0.000 58.002 58.000 0.003 0.000 1.383 6 F CB 0.000 39.001 39.000 0.002 0.000 1.145 7 D N 5.289 125.891 120.400 0.336 0.000 2.280 7 D HA 0.123 nan 4.640 nan 0.000 0.243 7 D C 0.250 176.700 176.300 0.250 0.000 1.129 7 D CA -0.363 53.756 54.000 0.199 0.000 0.848 7 D CB 1.641 42.514 40.800 0.122 0.000 1.107 7 D HN 0.075 8.609 8.370 0.273 0.000 0.471 8 T N 0.703 115.342 114.554 0.142 0.000 3.055 8 T HA -0.101 nan 4.350 nan 0.000 0.265 8 T C 0.957 175.718 174.700 0.102 0.000 1.111 8 T CA 0.463 62.639 62.100 0.126 0.000 1.118 8 T CB 0.125 69.001 68.868 0.014 0.000 0.909 8 T HN 0.293 8.576 8.240 0.070 0.000 0.501 9 N N 1.814 120.565 118.700 0.084 0.000 2.936 9 N HA 0.226 nan 4.740 nan 0.000 0.243 9 N C -1.744 173.814 175.510 0.079 0.000 1.149 9 N CA -0.895 52.198 53.050 0.072 0.000 0.914 9 N CB 0.034 38.553 38.487 0.053 0.000 1.179 9 N HN -0.464 8.134 8.380 0.081 -0.170 0.502 10 I N 2.242 122.864 120.570 0.088 0.000 2.371 10 I HA -0.109 nan 4.170 nan 0.000 0.290 10 I C -1.051 175.125 176.117 0.097 0.000 1.028 10 I CA 0.000 61.352 61.300 0.086 0.000 1.345 10 I CB 1.024 39.070 38.000 0.077 0.000 1.407 10 I HN -0.520 7.744 8.210 0.091 0.000 0.501 11 V N 7.862 127.843 119.914 0.112 0.000 2.294 11 V HA 0.255 nan 4.120 nan 0.000 0.272 11 V C -0.333 175.877 176.094 0.193 0.000 1.027 11 V CA -1.310 61.083 62.300 0.156 0.000 0.823 11 V CB -0.366 31.561 31.823 0.173 0.000 1.030 11 V HN 0.481 8.732 8.190 0.101 0.000 0.457 12 T N 3.635 118.294 114.554 0.177 0.000 2.788 12 T HA 0.507 nan 4.350 nan 0.000 0.280 12 T C 0.544 175.355 174.700 0.183 0.000 0.984 12 T CA -0.773 61.429 62.100 0.169 0.000 0.972 12 T CB 1.782 70.714 68.868 0.107 0.000 1.039 12 T HN -0.131 8.199 8.240 0.151 0.000 0.530 13 L N 0.626 121.862 121.223 0.022 0.000 2.093 13 L HA -0.235 nan 4.340 nan 0.000 0.208 13 L C 1.136 177.981 176.870 -0.043 0.000 1.085 13 L CA 3.820 58.492 54.840 -0.280 0.000 0.755 13 L CB -0.110 41.560 42.059 -0.647 0.000 0.904 13 L HN 0.168 8.423 8.230 0.042 0.000 0.435 14 T N 0.839 115.392 114.554 -0.003 0.000 2.668 14 T HA -0.404 nan 4.350 nan 0.000 0.262 14 T C 1.972 176.717 174.700 0.075 0.000 1.045 14 T CA 4.918 67.031 62.100 0.021 0.000 1.152 14 T CB -0.835 68.040 68.868 0.011 0.000 0.864 14 T HN -0.171 8.052 8.240 -0.002 0.016 0.419 15 R N 1.648 122.210 120.500 0.102 0.000 2.105 15 R HA -0.366 nan 4.340 nan 0.000 0.239 15 R C 1.707 178.096 176.300 0.148 0.000 1.135 15 R CA 3.273 59.438 56.100 0.108 0.000 0.967 15 R CB -0.301 30.069 30.300 0.115 0.000 0.861 15 R HN -0.532 7.797 8.270 0.098 0.000 0.442 16 F N -0.356 119.640 119.950 0.077 0.000 2.039 16 F HA -0.382 nan 4.527 nan 0.000 0.294 16 F C 1.708 177.554 175.800 0.076 0.000 1.130 16 F CA 3.720 61.788 58.000 0.114 0.000 1.189 16 F CB 0.177 39.325 39.000 0.247 0.000 0.983 16 F HN -0.660 7.835 8.300 0.354 0.017 0.471 17 V N -0.416 119.645 119.914 0.245 0.000 2.324 17 V HA -0.594 nan 4.120 nan 0.000 0.250 17 V C 2.131 178.204 176.094 -0.035 0.000 1.060 17 V CA 4.651 67.002 62.300 0.085 0.000 1.042 17 V CB -0.698 31.196 31.823 0.119 0.000 0.650 17 V HN -0.200 8.253 8.190 0.439 0.000 0.450 18 M N -3.398 116.195 119.600 -0.010 0.000 2.229 18 M HA -0.395 nan 4.480 nan 0.000 0.264 18 M C 2.256 178.524 176.300 -0.054 0.000 1.063 18 M CA 4.150 59.438 55.300 -0.020 0.000 1.114 18 M CB -0.306 32.296 32.600 0.003 0.000 1.387 18 M HN 0.114 8.411 8.290 0.031 0.011 0.420 19 E N -2.564 117.577 120.200 -0.098 0.000 2.427 19 E HA -0.205 nan 4.350 nan 0.000 0.196 19 E C 1.612 178.113 176.600 -0.165 0.000 1.028 19 E CA 2.431 58.760 56.400 -0.118 0.000 0.864 19 E CB -0.421 29.207 29.700 -0.121 0.000 0.813 19 E HN -0.425 7.770 8.360 -0.100 0.105 0.514 20 Q N -3.194 116.477 119.800 -0.216 0.000 2.373 20 Q HA 0.054 nan 4.340 nan 0.000 0.210 20 Q C 1.598 177.549 176.000 -0.083 0.000 0.913 20 Q CA 1.041 56.735 55.803 -0.182 0.000 0.911 20 Q CB 0.607 29.201 28.738 -0.239 0.000 1.040 20 Q HN -0.613 7.356 8.270 -0.233 0.161 0.521 21 G N -0.516 108.248 108.800 -0.059 0.000 2.744 21 G HA2 0.004 nan 3.960 nan 0.000 0.211 21 G HA3 0.004 nan 3.960 nan 0.000 0.211 21 G C 0.592 175.485 174.900 -0.011 0.000 1.146 21 G CA -0.068 45.021 45.100 -0.018 0.000 0.787 21 G HN 0.009 8.253 8.290 -0.076 0.000 0.534 22 R N 2.224 122.711 120.500 -0.023 0.000 2.090 22 R HA -0.186 nan 4.340 nan 0.000 0.228 22 R C 1.002 177.294 176.300 -0.013 0.000 1.110 22 R CA 1.600 57.692 56.100 -0.014 0.000 0.973 22 R CB -0.051 30.238 30.300 -0.018 0.000 0.869 22 R HN -0.476 7.771 8.270 -0.039 0.000 0.440 23 K N -1.677 118.710 120.400 -0.022 0.000 2.790 23 K HA 0.016 nan 4.320 nan 0.000 0.229 23 K C -0.803 175.793 176.600 -0.008 0.000 1.040 23 K CA 0.926 57.203 56.287 -0.017 0.000 1.211 23 K CB -1.419 31.065 32.500 -0.026 0.000 1.002 23 K HN 0.031 8.260 8.250 -0.035 0.000 0.479 24 A N -0.760 122.059 122.820 -0.000 0.000 2.377 24 A HA 0.111 nan 4.320 nan 0.000 0.174 24 A C -0.093 177.500 177.584 0.016 0.000 1.663 24 A CA -0.030 52.013 52.037 0.010 0.000 1.219 24 A CB 0.855 19.864 19.000 0.015 0.000 1.499 24 A HN -0.747 7.284 8.150 -0.001 0.118 0.481 25 R N -1.667 118.841 120.500 0.014 0.000 4.000 25 R HA -0.326 nan 4.340 nan 0.000 0.348 25 R C -0.021 176.293 176.300 0.024 0.000 1.204 25 R CA 0.324 56.434 56.100 0.016 0.000 0.987 25 R CB -1.617 28.690 30.300 0.013 0.000 1.446 25 R HN 0.024 8.300 8.270 0.009 0.000 0.555 26 G N -1.977 106.843 108.800 0.033 0.000 2.548 26 G HA2 0.057 nan 3.960 nan 0.000 0.221 26 G HA3 0.057 nan 3.960 nan 0.000 0.221 26 G C -1.445 173.492 174.900 0.062 0.000 1.796 26 G CA 0.316 45.445 45.100 0.048 0.000 0.889 26 G HN 0.250 8.496 8.290 0.030 0.062 0.599 27 T N -1.758 112.845 114.554 0.081 0.000 2.809 27 T HA 0.247 nan 4.350 nan 0.000 0.284 27 T C 0.179 174.922 174.700 0.071 0.000 0.992 27 T CA -0.922 61.239 62.100 0.101 0.000 0.957 27 T CB 0.909 69.894 68.868 0.195 0.000 0.942 27 T HN -0.497 7.789 8.240 0.076 0.000 0.439 28 G N 3.007 111.848 108.800 0.068 0.000 3.159 28 G HA2 0.214 nan 3.960 nan 0.000 0.232 28 G HA3 0.214 nan 3.960 nan 0.000 0.232 28 G C -0.196 174.747 174.900 0.073 0.000 1.116 28 G CA 0.144 45.276 45.100 0.053 0.000 0.767 28 G HN 0.592 8.925 8.290 0.071 0.000 0.547 29 E N 0.240 120.511 120.200 0.118 0.000 2.122 29 E HA -0.203 nan 4.350 nan 0.000 0.190 29 E C 0.947 177.652 176.600 0.176 0.000 0.977 29 E CA 2.148 58.650 56.400 0.170 0.000 0.820 29 E CB -0.084 29.750 29.700 0.224 0.000 0.770 29 E HN 0.029 8.402 8.360 0.130 0.065 0.462 30 M N -1.166 118.519 119.600 0.142 0.000 2.086 30 M HA -0.220 nan 4.480 nan 0.000 0.261 30 M C 1.507 177.767 176.300 -0.067 0.000 1.067 30 M CA 3.406 58.664 55.300 -0.070 0.000 1.116 30 M CB -0.587 31.945 32.600 -0.113 0.000 1.348 30 M HN 0.056 8.456 8.290 0.183 0.000 0.407 31 T N 0.661 115.202 114.554 -0.021 0.000 2.699 31 T HA -0.435 nan 4.350 nan 0.000 0.268 31 T C 2.403 177.079 174.700 -0.040 0.000 1.036 31 T CA 4.891 66.972 62.100 -0.031 0.000 1.147 31 T CB -0.747 68.119 68.868 -0.004 0.000 0.862 31 T HN 0.087 8.333 8.240 0.009 0.000 0.446 32 Q N 0.747 120.543 119.800 -0.006 0.000 2.096 32 Q HA -0.343 nan 4.340 nan 0.000 0.204 32 Q C 2.205 178.176 176.000 -0.048 0.000 0.982 32 Q CA 3.072 58.874 55.803 -0.002 0.000 0.850 32 Q CB -0.438 28.334 28.738 0.055 0.000 0.901 32 Q HN -0.570 7.708 8.270 0.020 0.004 0.422 33 L N 0.087 121.274 121.223 -0.059 0.000 1.988 33 L HA -0.319 nan 4.340 nan 0.000 0.207 33 L C 1.811 178.568 176.870 -0.189 0.000 1.071 33 L CA 3.046 57.819 54.840 -0.112 0.000 0.744 33 L CB -0.004 41.980 42.059 -0.125 0.000 0.893 33 L HN -0.515 7.598 8.230 -0.034 0.098 0.433 34 L N -2.676 118.419 121.223 -0.214 0.000 2.131 34 L HA -0.527 nan 4.340 nan 0.000 0.210 34 L C 2.274 178.980 176.870 -0.272 0.000 1.092 34 L CA 3.113 57.780 54.840 -0.289 0.000 0.759 34 L CB -0.711 41.195 42.059 -0.256 0.000 0.903 34 L HN 0.059 8.179 8.230 -0.183 0.000 0.435 35 N N -0.918 117.672 118.700 -0.184 0.000 2.104 35 N HA -0.366 nan 4.740 nan 0.000 0.190 35 N C 2.314 177.739 175.510 -0.141 0.000 1.024 35 N CA 3.513 56.478 53.050 -0.141 0.000 0.853 35 N CB -0.070 38.367 38.487 -0.085 0.000 1.008 35 N HN -0.039 8.228 8.380 -0.152 0.023 0.424 36 S N 0.620 116.229 115.700 -0.151 0.000 2.402 36 S HA -0.278 nan 4.470 nan 0.000 0.229 36 S C 1.729 176.208 174.600 -0.201 0.000 1.021 36 S CA 3.048 61.155 58.200 -0.155 0.000 0.974 36 S CB 0.065 63.170 63.200 -0.158 0.000 0.800 36 S HN -0.604 7.531 8.310 -0.147 0.087 0.484 37 L N 1.609 122.666 121.223 -0.277 0.000 2.141 37 L HA -0.197 nan 4.340 nan 0.000 0.209 37 L C 1.117 177.803 176.870 -0.307 0.000 1.094 37 L CA 2.774 57.394 54.840 -0.367 0.000 0.763 37 L CB -0.299 41.424 42.059 -0.560 0.000 0.908 37 L HN -0.383 7.547 8.230 -0.282 0.131 0.437 38 C N -1.521 117.618 119.300 -0.268 0.000 2.440 38 C HA -0.368 nan 4.460 nan 0.000 0.278 38 C C 1.927 176.920 174.990 0.006 0.000 1.295 38 C CA 4.223 63.144 59.018 -0.162 0.000 1.738 38 C CB -2.164 25.503 27.740 -0.122 0.000 1.987 38 C HN 0.003 7.951 8.230 -0.271 0.120 0.492 39 T N 1.317 115.849 114.554 -0.038 0.000 2.720 39 T HA -0.380 nan 4.350 nan 0.000 0.268 39 T C 1.619 176.303 174.700 -0.027 0.000 1.037 39 T CA 5.002 67.089 62.100 -0.021 0.000 1.144 39 T CB -0.618 68.219 68.868 -0.051 0.000 0.864 39 T HN -0.477 7.713 8.240 -0.082 0.000 0.444 40 A N 0.473 123.251 122.820 -0.069 0.000 1.898 40 A HA -0.189 nan 4.320 nan 0.000 0.216 40 A C 1.739 179.312 177.584 -0.018 0.000 1.181 40 A CA 3.102 55.094 52.037 -0.076 0.000 0.620 40 A CB -0.775 18.140 19.000 -0.143 0.000 0.819 40 A HN -0.554 7.533 8.150 -0.105 0.000 0.442 41 V N -1.027 118.903 119.914 0.027 0.000 2.407 41 V HA -0.509 nan 4.120 nan 0.000 0.248 41 V C 2.207 178.432 176.094 0.219 0.000 1.055 41 V CA 4.568 66.976 62.300 0.179 0.000 1.049 41 V CB -1.056 30.863 31.823 0.161 0.000 0.662 41 V HN -0.267 7.904 8.190 -0.032 0.000 0.455 42 K N -1.289 119.211 120.400 0.167 0.000 2.167 42 K HA -0.235 nan 4.320 nan 0.000 0.203 42 K C 2.032 178.637 176.600 0.007 0.000 1.052 42 K CA 3.294 59.636 56.287 0.091 0.000 0.956 42 K CB -0.273 32.262 32.500 0.058 0.000 0.735 42 K HN -0.093 8.144 8.250 0.146 0.100 0.451 43 A N -0.532 122.281 122.820 -0.012 0.000 2.014 43 A HA -0.126 nan 4.320 nan 0.000 0.218 43 A C 2.259 179.790 177.584 -0.088 0.000 1.163 43 A CA 2.749 54.757 52.037 -0.048 0.000 0.652 43 A CB -0.741 18.230 19.000 -0.048 0.000 0.808 43 A HN -0.105 7.958 8.150 0.002 0.088 0.449 44 I N -1.556 118.942 120.570 -0.119 0.000 2.400 44 I HA -0.453 nan 4.170 nan 0.000 0.248 44 I C 1.468 177.345 176.117 -0.400 0.000 1.109 44 I CA 3.273 64.422 61.300 -0.252 0.000 1.425 44 I CB -0.004 37.828 38.000 -0.281 0.000 1.094 44 I HN -0.127 7.916 8.210 -0.067 0.127 0.425 45 S N 0.163 115.649 115.700 -0.357 0.000 2.368 45 S HA -0.514 nan 4.470 nan 0.000 0.226 45 S C 2.285 176.801 174.600 -0.140 0.000 1.044 45 S CA 4.310 62.373 58.200 -0.228 0.000 1.062 45 S CB -0.043 63.193 63.200 0.060 0.000 0.931 45 S HN -0.061 8.135 8.310 -0.191 0.000 0.440 46 T N 2.458 116.954 114.554 -0.098 0.000 2.720 46 T HA -0.306 nan 4.350 nan 0.000 0.268 46 T C 1.663 176.314 174.700 -0.082 0.000 1.037 46 T CA 4.373 66.428 62.100 -0.074 0.000 1.144 46 T CB -0.441 68.390 68.868 -0.060 0.000 0.864 46 T HN -0.598 7.591 8.240 -0.086 0.000 0.444 47 A N 0.693 123.449 122.820 -0.106 0.000 1.972 47 A HA -0.080 nan 4.320 nan 0.000 0.219 47 A C 1.356 178.879 177.584 -0.100 0.000 1.169 47 A CA 2.768 54.747 52.037 -0.097 0.000 0.635 47 A CB -0.626 18.309 19.000 -0.108 0.000 0.810 47 A HN -0.611 7.466 8.150 -0.122 0.000 0.446 48 V N -2.339 117.490 119.914 -0.142 0.000 2.488 48 V HA -0.161 nan 4.120 nan 0.000 0.246 48 V C 2.440 178.497 176.094 -0.061 0.000 1.046 48 V CA 3.141 65.373 62.300 -0.114 0.000 1.053 48 V CB -0.405 31.307 31.823 -0.184 0.000 0.679 48 V HN -0.337 7.618 8.190 -0.192 0.120 0.458 49 R N 0.410 120.876 120.500 -0.057 0.000 2.237 49 R HA -0.192 nan 4.340 nan 0.000 0.219 49 R C 1.089 177.372 176.300 -0.027 0.000 1.080 49 R CA 2.421 58.503 56.100 -0.030 0.000 0.995 49 R CB 0.119 30.404 30.300 -0.026 0.000 0.875 49 R HN -0.043 8.090 8.270 -0.078 0.090 0.462 50 K N -3.416 116.964 120.400 -0.035 0.000 2.506 50 K HA 0.261 nan 4.320 nan 0.000 0.204 50 K C -0.609 175.974 176.600 -0.028 0.000 1.045 50 K CA -0.825 55.445 56.287 -0.029 0.000 1.074 50 K CB 0.347 32.829 32.500 -0.030 0.000 0.842 50 K HN -0.614 7.571 8.250 -0.046 0.038 0.514 51 A N 0.655 123.456 122.820 -0.031 0.000 1.903 51 A HA -0.258 nan 4.320 nan 0.000 0.219 51 A C 1.308 178.880 177.584 -0.020 0.000 1.191 51 A CA 3.166 55.185 52.037 -0.029 0.000 0.638 51 A CB -0.896 18.087 19.000 -0.029 0.000 0.823 51 A HN -0.417 7.537 8.150 -0.034 0.176 0.451 52 G N -3.038 105.753 108.800 -0.015 0.000 2.511 52 G HA2 -0.198 nan 3.960 nan 0.000 0.217 52 G HA3 -0.198 nan 3.960 nan 0.000 0.217 52 G C 0.616 175.509 174.900 -0.011 0.000 1.133 52 G CA 0.529 45.623 45.100 -0.011 0.000 0.792 52 G HN 0.341 8.622 8.290 -0.015 0.000 0.539 53 I N 1.310 121.872 120.570 -0.014 0.000 2.584 53 I HA -0.171 nan 4.170 nan 0.000 0.255 53 I C 1.342 177.451 176.117 -0.014 0.000 1.145 53 I CA 0.678 61.970 61.300 -0.013 0.000 1.462 53 I CB 0.142 38.133 38.000 -0.014 0.000 1.102 53 I HN -0.521 7.543 8.210 -0.016 0.137 0.433 54 A N -0.325 122.484 122.820 -0.017 0.000 1.834 54 A HA -0.225 nan 4.320 nan 0.000 0.216 54 A C 0.794 178.369 177.584 -0.015 0.000 1.203 54 A CA 2.177 54.204 52.037 -0.018 0.000 0.621 54 A CB -0.481 18.505 19.000 -0.022 0.000 0.841 54 A HN 0.077 8.216 8.150 -0.019 0.000 0.446 73 L N 2.474 123.690 121.223 -0.011 0.000 2.042 73 L HA -0.191 nan 4.340 nan 0.000 0.210 73 L C -0.016 176.846 176.870 -0.014 0.000 1.076 73 L CA 2.478 57.306 54.840 -0.020 0.000 0.749 73 L CB -0.638 41.406 42.059 -0.025 0.000 0.893 73 L HN -0.126 8.099 8.230 -0.008 0.000 0.432 74 D N -3.892 116.508 120.400 0.001 0.000 2.269 74 D HA -0.183 nan 4.640 nan 0.000 0.208 74 D C 2.292 178.603 176.300 0.019 0.000 0.963 74 D CA 2.840 56.849 54.000 0.016 0.000 0.864 74 D CB -1.460 39.355 40.800 0.024 0.000 0.936 74 D HN 0.393 8.764 8.370 0.002 0.000 0.505 75 V N 0.956 120.875 119.914 0.009 0.000 2.346 75 V HA -0.244 nan 4.120 nan 0.000 0.244 75 V C 1.682 177.781 176.094 0.008 0.000 1.037 75 V CA 3.370 65.676 62.300 0.010 0.000 1.029 75 V CB -0.266 31.559 31.823 0.003 0.000 0.663 75 V HN -0.946 7.110 8.190 0.004 0.136 0.454 76 L N -2.228 118.993 121.223 -0.003 0.000 2.201 76 L HA -0.385 nan 4.340 nan 0.000 0.212 76 L C 2.433 179.293 176.870 -0.016 0.000 1.105 76 L CA 3.309 58.142 54.840 -0.011 0.000 0.775 76 L CB -0.879 41.168 42.059 -0.020 0.000 0.913 76 L HN 0.067 8.294 8.230 -0.006 0.000 0.440 77 S N -0.718 114.974 115.700 -0.013 0.000 2.383 77 S HA -0.328 nan 4.470 nan 0.000 0.227 77 S C 1.982 176.587 174.600 0.009 0.000 1.026 77 S CA 3.876 62.067 58.200 -0.015 0.000 0.981 77 S CB -0.675 62.524 63.200 -0.002 0.000 0.818 77 S HN 0.187 8.476 8.310 -0.009 0.016 0.472 78 N N 1.994 120.724 118.700 0.050 0.000 2.084 78 N HA -0.250 nan 4.740 nan 0.000 0.190 78 N C 1.791 177.355 175.510 0.090 0.000 1.030 78 N CA 3.162 56.285 53.050 0.121 0.000 0.849 78 N CB -0.070 38.479 38.487 0.103 0.000 1.012 78 N HN -0.496 7.704 8.380 0.038 0.203 0.423 79 D N -0.325 120.099 120.400 0.039 0.000 2.219 79 D HA -0.190 nan 4.640 nan 0.000 0.205 79 D C 2.362 178.653 176.300 -0.015 0.000 0.970 79 D CA 3.430 57.442 54.000 0.019 0.000 0.851 79 D CB -0.220 40.585 40.800 0.008 0.000 0.943 79 D HN -0.030 8.357 8.370 0.029 0.000 0.488 80 L N 0.108 121.309 121.223 -0.036 0.000 2.072 80 L HA -0.147 nan 4.340 nan 0.000 0.205 80 L C 1.334 178.133 176.870 -0.118 0.000 1.079 80 L CA 3.329 58.128 54.840 -0.069 0.000 0.752 80 L CB -0.091 41.926 42.059 -0.069 0.000 0.906 80 L HN -0.436 7.664 8.230 -0.027 0.114 0.436 81 V N 0.039 119.850 119.914 -0.171 0.000 2.427 81 V HA -0.468 nan 4.120 nan 0.000 0.248 81 V C 2.238 178.141 176.094 -0.319 0.000 1.051 81 V CA 4.654 66.735 62.300 -0.365 0.000 1.048 81 V CB -0.806 30.613 31.823 -0.673 0.000 0.666 81 V HN -0.230 7.888 8.190 -0.120 0.000 0.456 82 I N -0.511 119.998 120.570 -0.102 0.000 2.163 82 I HA -0.634 nan 4.170 nan 0.000 0.240 82 I C 1.456 177.550 176.117 -0.038 0.000 1.081 82 I CA 4.548 65.863 61.300 0.024 0.000 1.353 82 I CB -0.388 37.689 38.000 0.128 0.000 1.054 82 I HN 0.133 8.322 8.210 -0.034 0.000 0.407 83 N N 0.018 118.688 118.700 -0.050 0.000 2.069 83 N HA -0.299 nan 4.740 nan 0.000 0.191 83 N C 2.626 178.074 175.510 -0.104 0.000 1.031 83 N CA 3.177 56.188 53.050 -0.065 0.000 0.852 83 N CB -0.232 38.222 38.487 -0.056 0.000 1.018 83 N HN -0.237 8.118 8.380 -0.041 0.000 0.423 84 V N -4.448 115.391 119.914 -0.125 0.000 2.626 84 V HA -0.103 nan 4.120 nan 0.000 0.252 84 V C 1.147 177.138 176.094 -0.171 0.000 1.067 84 V CA 2.219 64.430 62.300 -0.147 0.000 1.081 84 V CB -0.916 30.816 31.823 -0.151 0.000 0.686 84 V HN -0.205 7.910 8.190 -0.125 0.000 0.468 85 L N -0.966 120.157 121.223 -0.167 0.000 2.023 85 L HA -0.139 nan 4.340 nan 0.000 0.205 85 L C 2.154 178.947 176.870 -0.128 0.000 1.073 85 L CA 2.542 57.295 54.840 -0.145 0.000 0.745 85 L CB 0.070 42.057 42.059 -0.119 0.000 0.900 85 L HN -0.606 7.419 8.230 -0.166 0.106 0.435 86 K N -1.481 118.856 120.400 -0.105 0.000 2.286 86 K HA -0.354 nan 4.320 nan 0.000 0.203 86 K C 2.617 179.051 176.600 -0.277 0.000 1.045 86 K CA 3.112 59.327 56.287 -0.120 0.000 0.935 86 K CB -0.365 32.094 32.500 -0.070 0.000 0.737 86 K HN -0.024 8.179 8.250 -0.078 0.000 0.460 87 S N -1.712 113.784 115.700 -0.340 0.000 2.577 87 S HA 0.042 nan 4.470 nan 0.000 0.219 87 S C 0.305 174.451 174.600 -0.757 0.000 0.962 87 S CA 1.107 58.955 58.200 -0.588 0.000 0.921 87 S CB -0.290 62.711 63.200 -0.332 0.000 0.789 87 S HN -0.505 7.498 8.310 -0.246 0.160 0.497 88 S N 0.944 116.353 115.700 -0.486 0.000 2.470 88 S HA -0.081 nan 4.470 nan 0.000 0.225 88 S C 0.045 174.560 174.600 -0.142 0.000 1.006 88 S CA 1.010 59.050 58.200 -0.267 0.000 0.934 88 S CB 0.779 63.905 63.200 -0.124 0.000 0.778 88 S HN -0.309 7.707 8.310 -0.365 0.075 0.517 89 F N -2.646 117.316 119.950 0.019 0.000 3.080 89 F HA -0.362 nan 4.527 nan 0.000 0.292 89 F C -1.132 174.694 175.800 0.043 0.000 0.891 89 F CA 0.151 58.165 58.000 0.024 0.000 1.086 89 F CB -2.702 36.308 39.000 0.016 0.000 1.095 89 F HN -0.557 7.400 8.300 -0.514 0.034 0.633 90 A N -4.963 117.945 122.820 0.146 0.000 2.548 90 A HA 0.251 nan 4.320 nan 0.000 0.236 90 A C -1.570 176.138 177.584 0.206 0.000 1.246 90 A CA 0.178 52.330 52.037 0.192 0.000 0.993 90 A CB 2.618 21.739 19.000 0.201 0.000 1.209 90 A HN -0.549 7.629 8.150 0.063 0.010 0.570 91 T N -5.498 109.133 114.554 0.128 0.000 2.942 91 T HA 0.659 nan 4.350 nan 0.000 0.289 91 T C 0.190 174.943 174.700 0.087 0.000 1.044 91 T CA -2.150 60.025 62.100 0.125 0.000 1.023 91 T CB 2.808 71.740 68.868 0.107 0.000 1.123 91 T HN -0.401 7.891 8.240 0.086 0.000 0.512 92 C N -2.448 116.903 119.300 0.085 0.000 3.484 92 C HA 0.515 nan 4.460 nan 0.000 0.543 92 C C -1.016 174.013 174.990 0.066 0.000 1.395 92 C CA -0.004 59.052 59.018 0.063 0.000 2.412 92 C CB 1.638 29.403 27.740 0.042 0.000 3.532 92 C HN 0.207 8.501 8.230 0.106 0.000 0.584 93 V N 1.291 121.256 119.914 0.084 0.000 2.680 93 V HA 0.728 nan 4.120 nan 0.000 0.309 93 V C -2.502 173.660 176.094 0.113 0.000 1.052 93 V CA -0.765 61.585 62.300 0.083 0.000 0.908 93 V CB 2.728 34.596 31.823 0.074 0.000 1.001 93 V HN -0.778 7.473 8.190 0.102 0.000 0.431 94 L N 3.455 124.735 121.223 0.095 0.000 2.438 94 L HA 0.679 nan 4.340 nan 0.000 0.270 94 L C -1.698 175.165 176.870 -0.012 0.000 0.972 94 L CA -0.880 54.028 54.840 0.115 0.000 0.831 94 L CB 3.315 45.492 42.059 0.196 0.000 1.273 94 L HN -0.045 8.225 8.230 0.067 0.000 0.405 95 V N 4.607 124.470 119.914 -0.086 0.000 2.435 95 V HA 0.521 nan 4.120 nan 0.000 0.290 95 V C -1.316 174.460 176.094 -0.530 0.000 1.030 95 V CA -0.884 61.317 62.300 -0.166 0.000 0.881 95 V CB 2.718 34.539 31.823 -0.002 0.000 0.983 95 V HN 0.182 8.366 8.190 -0.011 0.000 0.445 96 T N 6.756 120.986 114.554 -0.541 0.000 2.893 96 T HA 0.493 nan 4.350 nan 0.000 0.291 96 T C 0.385 174.782 174.700 -0.504 0.000 1.028 96 T CA -0.846 60.753 62.100 -0.835 0.000 0.995 96 T CB 3.069 71.507 68.868 -0.717 0.000 1.051 96 T HN 0.385 8.463 8.240 -0.270 0.000 0.470 97 E N 4.227 123.979 120.200 -0.747 0.000 2.130 97 E HA -0.377 nan 4.350 nan 0.000 0.196 97 E C 0.243 176.704 176.600 -0.232 0.000 0.998 97 E CA 2.951 59.068 56.400 -0.471 0.000 0.806 97 E CB -0.005 29.460 29.700 -0.391 0.000 0.738 97 E HN 0.187 8.003 8.360 -0.906 0.000 0.459 98 E N -3.958 116.128 120.200 -0.191 0.000 2.230 98 E HA -0.022 nan 4.350 nan 0.000 0.192 98 E C -0.311 176.221 176.600 -0.113 0.000 0.987 98 E CA 0.853 57.181 56.400 -0.121 0.000 0.841 98 E CB 0.211 29.875 29.700 -0.060 0.000 0.783 98 E HN 0.307 8.508 8.360 -0.224 0.025 0.481 99 D N 0.429 120.769 120.400 -0.099 0.000 2.278 99 D HA 0.258 nan 4.640 nan 0.000 0.245 99 D C -0.142 176.183 176.300 0.041 0.000 1.052 99 D CA -0.807 53.168 54.000 -0.042 0.000 0.834 99 D CB 1.872 42.656 40.800 -0.026 0.000 1.194 99 D HN -0.740 7.456 8.370 -0.123 0.101 0.481 100 K N 2.297 122.705 120.400 0.014 0.000 2.097 100 K HA -0.393 nan 4.320 nan 0.000 0.205 100 K C -0.371 176.359 176.600 0.218 0.000 1.050 100 K CA 1.925 58.264 56.287 0.086 0.000 0.938 100 K CB 0.008 32.518 32.500 0.016 0.000 0.718 100 K HN 0.311 8.549 8.250 -0.019 0.000 0.442 101 N N -1.959 116.809 118.700 0.114 0.000 2.477 101 N HA 0.125 nan 4.740 nan 0.000 0.284 101 N C -0.634 174.909 175.510 0.055 0.000 1.182 101 N CA -0.894 52.201 53.050 0.075 0.000 0.949 101 N CB 0.793 39.306 38.487 0.042 0.000 1.204 101 N HN -0.793 7.631 8.380 0.073 0.000 0.526 102 A N -0.039 122.795 122.820 0.024 0.000 2.366 102 A HA 0.231 nan 4.320 nan 0.000 0.250 102 A C -0.566 177.028 177.584 0.016 0.000 1.099 102 A CA 0.103 52.144 52.037 0.008 0.000 0.794 102 A CB 0.974 19.978 19.000 0.006 0.000 1.056 102 A HN 0.328 8.489 8.150 0.019 0.000 0.499 103 I N 0.309 120.891 120.570 0.020 0.000 2.382 103 I HA 0.105 nan 4.170 nan 0.000 0.285 103 I C -1.532 174.609 176.117 0.041 0.000 1.007 103 I CA -0.661 60.658 61.300 0.032 0.000 1.142 103 I CB 2.102 40.127 38.000 0.042 0.000 1.289 103 I HN 0.046 8.267 8.210 0.018 0.000 0.453 104 I N 7.983 128.573 120.570 0.034 0.000 2.312 104 I HA 0.019 nan 4.170 nan 0.000 0.291 104 I C -0.263 175.876 176.117 0.036 0.000 1.031 104 I CA -0.442 60.879 61.300 0.035 0.000 1.293 104 I CB -0.018 37.997 38.000 0.026 0.000 1.403 104 I HN -0.044 8.183 8.210 0.029 0.000 0.484 105 V N 9.811 129.751 119.914 0.043 0.000 2.843 105 V HA -0.131 nan 4.120 nan 0.000 0.305 105 V C -0.097 176.022 176.094 0.041 0.000 1.065 105 V CA 0.122 62.447 62.300 0.042 0.000 1.116 105 V CB 0.784 32.636 31.823 0.047 0.000 0.968 105 V HN 0.511 8.623 8.190 0.048 0.107 0.487 106 E N 5.284 125.509 120.200 0.041 0.000 2.442 106 E HA -0.052 nan 4.350 nan 0.000 0.262 106 E C -0.138 176.494 176.600 0.053 0.000 1.004 106 E CA -0.413 56.013 56.400 0.043 0.000 0.928 106 E CB -0.720 29.008 29.700 0.046 0.000 0.937 106 E HN 0.193 8.576 8.360 0.037 0.000 0.446 107 P HA -0.248 nan 4.420 nan 0.000 0.217 107 P C 1.404 178.736 177.300 0.054 0.000 1.148 107 P CA 2.631 65.756 63.100 0.041 0.000 0.828 107 P CB 0.141 31.858 31.700 0.028 0.000 0.783 108 E N -1.081 119.157 120.200 0.065 0.000 2.152 108 E HA -0.132 nan 4.350 nan 0.000 0.192 108 E C 1.224 177.918 176.600 0.156 0.000 0.983 108 E CA 2.337 58.785 56.400 0.079 0.000 0.818 108 E CB -0.520 29.227 29.700 0.078 0.000 0.758 108 E HN 0.632 8.989 8.360 0.059 0.038 0.467 109 K N -3.089 117.429 120.400 0.197 0.000 2.437 109 K HA 0.168 nan 4.320 nan 0.000 0.205 109 K C -0.932 175.815 176.600 0.246 0.000 1.026 109 K CA -0.858 55.627 56.287 0.330 0.000 1.153 109 K CB 0.449 33.041 32.500 0.153 0.000 0.863 109 K HN -0.523 7.676 8.250 0.133 0.131 0.502 110 R N -1.257 119.343 120.500 0.166 0.000 2.615 110 R HA -0.056 nan 4.340 nan 0.000 0.270 110 R C -0.127 176.241 176.300 0.113 0.000 1.081 110 R CA 0.580 56.748 56.100 0.112 0.000 1.154 110 R CB 1.029 31.368 30.300 0.066 0.000 1.063 110 R HN -0.887 7.395 8.270 0.141 0.072 0.519 111 G N -0.667 108.178 108.800 0.074 0.000 2.663 111 G HA2 0.367 nan 3.960 nan 0.000 0.299 111 G HA3 0.367 nan 3.960 nan 0.000 0.299 111 G C -1.940 172.935 174.900 -0.043 0.000 1.372 111 G CA -0.008 45.116 45.100 0.039 0.000 0.781 111 G HN -0.363 7.885 8.290 0.064 0.081 0.491 112 K N -3.325 116.956 120.400 -0.197 0.000 2.444 112 K HA 0.119 nan 4.320 nan 0.000 0.193 112 K C -0.076 176.296 176.600 -0.381 0.000 1.024 112 K CA 0.680 56.769 56.287 -0.330 0.000 1.077 112 K CB 0.633 32.859 32.500 -0.455 0.000 0.833 112 K HN -0.178 8.373 8.250 -0.226 -0.437 0.517 113 Y N -1.353 118.983 120.300 0.059 0.000 2.360 113 Y HA 0.294 nan 4.550 nan 0.000 0.337 113 Y C -1.247 174.708 175.900 0.090 0.000 1.039 113 Y CA -1.214 56.930 58.100 0.074 0.000 1.109 113 Y CB 1.916 40.411 38.460 0.059 0.000 1.201 113 Y HN -0.306 7.919 8.280 -0.001 0.054 0.458 114 V N 3.829 123.928 119.914 0.308 0.000 2.385 114 V HA 0.325 nan 4.120 nan 0.000 0.269 114 V C -1.375 174.873 176.094 0.257 0.000 1.043 114 V CA -0.027 62.433 62.300 0.267 0.000 0.906 114 V CB -0.208 31.804 31.823 0.316 0.000 0.995 114 V HN 0.277 8.577 8.190 0.358 0.105 0.467 115 V N 7.241 127.289 119.914 0.223 0.000 2.384 115 V HA 0.512 nan 4.120 nan 0.000 0.287 115 V C -0.950 175.315 176.094 0.285 0.000 1.020 115 V CA -1.593 60.844 62.300 0.228 0.000 0.850 115 V CB 1.532 33.484 31.823 0.215 0.000 0.987 115 V HN 0.145 8.464 8.190 0.215 0.000 0.436 116 C N 8.151 127.593 119.300 0.237 0.000 2.273 116 C HA 0.850 nan 4.460 nan 0.000 0.328 116 C C -1.359 173.830 174.990 0.333 0.000 1.275 116 C CA -1.401 57.748 59.018 0.219 0.000 1.704 116 C CB -0.351 27.513 27.740 0.205 0.000 2.326 116 C HN 0.821 9.147 8.230 0.159 0.000 0.517 117 F N 2.289 122.307 119.950 0.113 0.000 2.569 117 F HA 0.647 nan 4.527 nan 0.000 0.312 117 F C -2.742 173.018 175.800 -0.067 0.000 1.109 117 F CA -2.523 55.531 58.000 0.089 0.000 0.919 117 F CB 2.765 41.813 39.000 0.081 0.000 1.211 117 F HN 0.830 8.922 8.300 -0.347 0.000 0.446 118 D N 2.897 123.451 120.400 0.256 0.000 2.359 118 D HA 0.488 nan 4.640 nan 0.000 0.230 118 D C -0.839 175.608 176.300 0.245 0.000 1.118 118 D CA -3.570 50.508 54.000 0.129 0.000 0.844 118 D CB 2.273 43.181 40.800 0.180 0.000 1.059 118 D HN 0.289 8.762 8.370 0.328 0.094 0.493 119 P HA -0.062 nan 4.420 nan 0.000 0.221 119 P C -1.585 175.817 177.300 0.171 0.000 1.150 119 P CA 1.255 64.489 63.100 0.223 0.000 0.800 119 P CB 0.714 32.549 31.700 0.225 0.000 0.787 120 L N -3.143 118.167 121.223 0.145 0.000 2.487 120 L HA 0.182 nan 4.340 nan 0.000 0.261 120 L C -2.677 174.260 176.870 0.112 0.000 1.223 120 L CA -0.307 54.620 54.840 0.144 0.000 0.883 120 L CB 1.398 43.515 42.059 0.095 0.000 1.065 120 L HN -0.952 7.523 8.230 0.125 -0.169 0.488 121 D N 5.250 125.718 120.400 0.114 0.000 2.424 121 D HA 0.014 nan 4.640 nan 0.000 0.244 121 D C 0.377 176.712 176.300 0.059 0.000 1.134 121 D CA 1.107 55.152 54.000 0.075 0.000 0.881 121 D CB 1.341 42.168 40.800 0.045 0.000 1.191 121 D HN 0.391 8.842 8.370 0.136 0.000 0.445 122 G N 3.830 112.660 108.800 0.050 0.000 2.314 122 G HA2 -0.441 nan 3.960 nan 0.000 0.292 122 G HA3 -0.441 nan 3.960 nan 0.000 0.292 122 G C 0.215 175.143 174.900 0.048 0.000 1.059 122 G CA 0.751 45.877 45.100 0.043 0.000 0.982 122 G HN 0.764 9.087 8.290 0.055 0.000 0.505 123 S N -2.210 113.521 115.700 0.052 0.000 2.561 123 S HA -0.191 nan 4.470 nan 0.000 0.225 123 S C 1.383 176.005 174.600 0.037 0.000 0.977 123 S CA 2.178 60.405 58.200 0.046 0.000 0.926 123 S CB -0.369 62.857 63.200 0.043 0.000 0.769 123 S HN -0.178 8.165 8.310 0.054 0.000 0.533 124 S N 2.834 118.559 115.700 0.041 0.000 2.406 124 S HA -0.250 nan 4.470 nan 0.000 0.228 124 S C 0.813 175.433 174.600 0.034 0.000 1.020 124 S CA 2.222 60.445 58.200 0.038 0.000 0.965 124 S CB -0.549 62.680 63.200 0.049 0.000 0.798 124 S HN 0.125 8.422 8.310 0.047 0.041 0.488 125 N N 2.573 121.293 118.700 0.034 0.000 2.523 125 N HA -0.029 nan 4.740 nan 0.000 0.208 125 N C -0.163 175.362 175.510 0.026 0.000 1.313 125 N CA 1.168 54.234 53.050 0.027 0.000 0.853 125 N CB -0.252 38.247 38.487 0.019 0.000 1.090 125 N HN -0.548 7.846 8.380 0.039 0.009 0.463 126 I N -1.286 119.300 120.570 0.026 0.000 2.585 126 I HA -0.266 nan 4.170 nan 0.000 0.254 126 I C 1.529 177.655 176.117 0.015 0.000 1.129 126 I CA 2.478 63.791 61.300 0.022 0.000 1.455 126 I CB 0.150 38.160 38.000 0.017 0.000 1.111 126 I HN -0.875 7.255 8.210 0.026 0.096 0.433 127 D N 1.598 122.006 120.400 0.014 0.000 2.312 127 D HA -0.138 nan 4.640 nan 0.000 0.211 127 D C 0.648 176.954 176.300 0.010 0.000 0.964 127 D CA 2.929 56.935 54.000 0.010 0.000 0.877 127 D CB -0.295 40.511 40.800 0.011 0.000 0.924 127 D HN 0.011 8.391 8.370 0.016 0.000 0.515 128 C N -2.651 116.657 119.300 0.013 0.000 2.906 128 C HA 0.240 nan 4.460 nan 0.000 0.274 128 C C -0.025 174.972 174.990 0.011 0.000 1.257 128 C CA -0.260 58.765 59.018 0.011 0.000 1.695 128 C CB -1.081 26.666 27.740 0.013 0.000 1.958 128 C HN -0.099 8.085 8.230 0.015 0.054 0.619 129 L N -3.710 117.521 121.223 0.013 0.000 4.001 129 L HA -0.509 nan 4.340 nan 0.000 0.413 129 L C -0.633 176.247 176.870 0.017 0.000 1.185 129 L CA 0.626 55.474 54.840 0.015 0.000 0.963 129 L CB -2.443 39.623 42.059 0.011 0.000 1.976 129 L HN -0.450 7.601 8.230 0.013 0.187 0.939 130 V N -1.127 118.796 119.914 0.015 0.000 2.785 130 V HA 0.071 nan 4.120 nan 0.000 0.300 130 V C 0.013 176.119 176.094 0.020 0.000 1.062 130 V CA -0.435 61.871 62.300 0.010 0.000 1.029 130 V CB 1.149 32.971 31.823 -0.000 0.000 1.024 130 V HN -0.632 7.513 8.190 0.015 0.054 0.477 131 S N 3.878 119.586 115.700 0.014 0.000 2.558 131 S HA 0.050 nan 4.470 nan 0.000 0.288 131 S C -0.646 173.969 174.600 0.025 0.000 1.318 131 S CA 0.840 59.055 58.200 0.025 0.000 1.056 131 S CB 0.421 63.620 63.200 -0.003 0.000 0.853 131 S HN 0.078 8.390 8.310 0.003 0.000 0.505 132 I N -3.706 116.913 120.570 0.081 0.000 3.457 132 I HA 0.777 nan 4.170 nan 0.000 0.307 132 I C -1.614 174.555 176.117 0.086 0.000 1.138 132 I CA -2.232 59.130 61.300 0.103 0.000 0.974 132 I CB 3.694 41.794 38.000 0.166 0.000 1.324 132 I HN -0.477 7.811 8.210 0.131 0.000 0.485 133 G N -2.649 106.207 108.800 0.093 0.000 2.495 133 G HA2 0.271 nan 3.960 nan 0.000 0.294 133 G HA3 0.271 nan 3.960 nan 0.000 0.294 133 G C -3.003 171.953 174.900 0.093 0.000 1.397 133 G CA 0.378 45.410 45.100 -0.114 0.000 0.790 133 G HN -0.535 7.844 8.290 0.149 0.000 0.486 134 T N 1.975 116.575 114.554 0.076 0.000 2.809 134 T HA 0.665 nan 4.350 nan 0.000 0.284 134 T C -0.910 173.931 174.700 0.234 0.000 0.992 134 T CA -0.165 62.058 62.100 0.205 0.000 0.957 134 T CB 1.046 70.065 68.868 0.253 0.000 0.942 134 T HN 0.062 8.276 8.240 -0.044 0.000 0.439 135 I N 7.237 127.940 120.570 0.221 0.000 2.377 135 I HA 0.869 nan 4.170 nan 0.000 0.293 135 I C -1.777 174.487 176.117 0.245 0.000 0.987 135 I CA -1.215 60.185 61.300 0.167 0.000 1.185 135 I CB 1.698 39.765 38.000 0.112 0.000 1.341 135 I HN 0.560 8.898 8.210 0.214 0.000 0.455 136 F N 3.455 123.470 119.950 0.109 0.000 2.561 136 F HA 0.826 nan 4.527 nan 0.000 0.313 136 F C -2.061 173.737 175.800 -0.003 0.000 1.126 136 F CA -2.658 55.392 58.000 0.084 0.000 0.918 136 F CB 2.443 41.459 39.000 0.026 0.000 1.199 136 F HN 0.785 8.769 8.300 -0.525 0.000 0.444 137 G N 1.369 110.172 108.800 0.004 0.000 2.416 137 G HA2 0.789 nan 3.960 nan 0.000 0.329 137 G HA3 0.789 nan 3.960 nan 0.000 0.329 137 G C -2.639 172.156 174.900 -0.174 0.000 1.173 137 G CA -1.807 43.168 45.100 -0.208 0.000 0.929 137 G HN 0.875 9.236 8.290 0.118 0.000 0.475 138 I N 3.068 123.485 120.570 -0.255 0.000 2.410 138 I HA 0.591 nan 4.170 nan 0.000 0.286 138 I C -1.488 174.516 176.117 -0.189 0.000 1.009 138 I CA -0.950 60.259 61.300 -0.151 0.000 1.111 138 I CB 1.939 39.887 38.000 -0.088 0.000 1.262 138 I HN 0.471 8.482 8.210 -0.331 0.000 0.443 139 Y N 5.489 125.839 120.300 0.083 0.000 2.458 139 Y HA 0.479 nan 4.550 nan 0.000 0.322 139 Y C -1.137 174.901 175.900 0.229 0.000 1.259 139 Y CA -1.778 56.382 58.100 0.101 0.000 1.302 139 Y CB 1.964 40.465 38.460 0.067 0.000 1.314 139 Y HN 0.703 9.027 8.280 0.074 0.000 0.509 140 R N -0.153 120.573 120.500 0.378 0.000 2.460 140 R HA 0.379 nan 4.340 nan 0.000 0.303 140 R C -1.352 175.006 176.300 0.096 0.000 0.968 140 R CA -1.623 54.613 56.100 0.226 0.000 0.889 140 R CB 2.435 32.834 30.300 0.166 0.000 1.123 140 R HN 0.454 8.932 8.270 0.347 0.000 0.455 141 K N 6.142 126.552 120.400 0.016 0.000 2.363 141 K HA -0.114 nan 4.320 nan 0.000 0.289 141 K C -0.490 176.094 176.600 -0.026 0.000 1.063 141 K CA 0.555 56.837 56.287 -0.010 0.000 0.967 141 K CB -0.045 32.444 32.500 -0.019 0.000 0.987 141 K HN 0.484 8.715 8.250 -0.031 0.000 0.473 142 N N 5.779 124.466 118.700 -0.022 0.000 2.466 142 N HA -0.026 nan 4.740 nan 0.000 0.251 142 N C -2.069 173.427 175.510 -0.023 0.000 1.164 142 N CA 0.098 53.137 53.050 -0.020 0.000 0.888 142 N CB 0.004 38.481 38.487 -0.017 0.000 1.177 142 N HN 0.320 8.683 8.380 -0.028 0.000 0.498 143 S N -4.245 111.440 115.700 -0.025 0.000 2.579 143 S HA 0.116 nan 4.470 nan 0.000 0.272 143 S C 0.195 174.783 174.600 -0.020 0.000 1.141 143 S CA -0.845 57.342 58.200 -0.022 0.000 0.843 143 S CB 2.485 65.671 63.200 -0.023 0.000 1.122 143 S HN -0.761 7.434 8.310 -0.027 0.099 0.468 144 T N 1.441 115.985 114.554 -0.016 0.000 3.054 144 T HA -0.061 nan 4.350 nan 0.000 0.259 144 T C -0.299 174.394 174.700 -0.012 0.000 1.092 144 T CA 1.154 63.245 62.100 -0.014 0.000 1.121 144 T CB 0.000 68.861 68.868 -0.012 0.000 0.912 144 T HN 0.517 8.748 8.240 -0.015 0.000 0.489 145 D N 1.601 121.994 120.400 -0.011 0.000 2.273 145 D HA -0.096 nan 4.640 nan 0.000 0.247 145 D C -0.448 175.848 176.300 -0.006 0.000 1.313 145 D CA -1.149 52.845 54.000 -0.009 0.000 0.974 145 D CB 0.252 41.047 40.800 -0.010 0.000 1.157 145 D HN -0.386 7.935 8.370 -0.013 0.041 0.533 146 E N -1.656 118.542 120.200 -0.004 0.000 2.289 146 E HA 0.113 nan 4.350 nan 0.000 0.278 146 E C -1.349 175.251 176.600 0.001 0.000 1.032 146 E CA -2.494 53.906 56.400 0.000 0.000 0.854 146 E CB 0.224 29.925 29.700 0.002 0.000 1.046 146 E HN 0.180 8.537 8.360 -0.004 0.000 0.409 147 P HA -0.097 nan 4.420 nan 0.000 0.262 147 P C -1.529 175.775 177.300 0.008 0.000 1.182 147 P CA 0.302 63.407 63.100 0.008 0.000 0.761 147 P CB 0.493 32.204 31.700 0.017 0.000 0.795 148 S N 2.489 118.191 115.700 0.003 0.000 2.579 148 S HA 0.272 nan 4.470 nan 0.000 0.272 148 S C 0.660 175.258 174.600 -0.004 0.000 1.141 148 S CA -1.403 56.797 58.200 -0.000 0.000 0.843 148 S CB 3.012 66.209 63.200 -0.006 0.000 1.122 148 S HN 0.230 8.857 8.310 0.002 -0.316 0.468 149 E N -0.152 120.045 120.200 -0.005 0.000 2.463 149 E HA -0.300 nan 4.350 nan 0.000 0.201 149 E C 0.871 177.454 176.600 -0.029 0.000 1.045 149 E CA 2.611 59.003 56.400 -0.013 0.000 0.872 149 E CB -0.396 29.294 29.700 -0.016 0.000 0.797 149 E HN 0.665 9.023 8.360 -0.003 0.000 0.538 150 K N -1.961 118.419 120.400 -0.032 0.000 2.288 150 K HA -0.190 nan 4.320 nan 0.000 0.201 150 K C 0.497 177.054 176.600 -0.070 0.000 1.048 150 K CA 1.919 58.177 56.287 -0.048 0.000 0.956 150 K CB -0.923 31.555 32.500 -0.037 0.000 0.746 150 K HN -0.429 7.734 8.250 -0.023 0.073 0.461 151 D N -1.387 118.980 120.400 -0.055 0.000 2.178 151 D HA -0.119 nan 4.640 nan 0.000 0.202 151 D C 1.224 177.456 176.300 -0.113 0.000 0.974 151 D CA 2.907 56.866 54.000 -0.069 0.000 0.841 151 D CB -0.153 40.634 40.800 -0.022 0.000 0.953 151 D HN -0.078 8.144 8.370 -0.034 0.127 0.478 152 A N -1.163 121.623 122.820 -0.057 0.000 2.015 152 A HA -0.100 nan 4.320 nan 0.000 0.219 152 A C 1.723 179.225 177.584 -0.137 0.000 1.163 152 A CA 2.169 54.194 52.037 -0.020 0.000 0.646 152 A CB -0.154 18.867 19.000 0.036 0.000 0.806 152 A HN -0.526 7.505 8.150 -0.031 0.101 0.448 153 L N -1.987 119.145 121.223 -0.152 0.000 2.855 153 L HA -0.073 nan 4.340 nan 0.000 0.245 153 L C -0.414 176.328 176.870 -0.214 0.000 1.276 153 L CA -0.647 54.104 54.840 -0.148 0.000 1.118 153 L CB -1.907 40.097 42.059 -0.090 0.000 1.444 153 L HN -0.431 7.571 8.230 -0.119 0.157 0.440 154 Q N 0.267 119.806 119.800 -0.435 0.000 2.382 154 Q HA 0.133 nan 4.340 nan 0.000 0.229 154 Q C -1.993 173.897 176.000 -0.183 0.000 1.006 154 Q CA -2.221 53.342 55.803 -0.400 0.000 0.916 154 Q CB 0.140 28.442 28.738 -0.727 0.000 1.235 154 Q HN -0.691 7.081 8.270 -0.680 0.089 0.512 155 P HA 0.094 nan 4.420 nan 0.000 0.277 155 P C 0.080 177.479 177.300 0.165 0.000 1.240 155 P CA -0.899 62.230 63.100 0.048 0.000 0.798 155 P CB 1.359 33.077 31.700 0.030 0.000 0.979 156 G N 0.157 109.065 108.800 0.179 0.000 2.479 156 G HA2 -0.389 nan 3.960 nan 0.000 0.220 156 G HA3 -0.389 nan 3.960 nan 0.000 0.220 156 G C 1.603 176.628 174.900 0.209 0.000 1.115 156 G CA 1.793 47.017 45.100 0.206 0.000 0.757 156 G HN 0.756 9.119 8.290 0.122 0.000 0.560 157 R N 1.399 122.005 120.500 0.177 0.000 2.127 157 R HA -0.269 nan 4.340 nan 0.000 0.238 157 R C 1.070 177.488 176.300 0.196 0.000 1.134 157 R CA 2.056 58.261 56.100 0.176 0.000 0.975 157 R CB -0.278 30.088 30.300 0.110 0.000 0.865 157 R HN -0.162 8.136 8.270 0.141 0.056 0.447 158 N N -3.399 115.419 118.700 0.197 0.000 2.449 158 N HA -0.001 nan 4.740 nan 0.000 0.191 158 N C -0.074 175.608 175.510 0.285 0.000 1.161 158 N CA 0.239 53.412 53.050 0.204 0.000 0.863 158 N CB -0.101 38.463 38.487 0.128 0.000 0.980 158 N HN -0.319 8.042 8.380 0.195 0.136 0.458 159 L N -0.178 121.146 121.223 0.168 0.000 2.410 159 L HA -0.119 nan 4.340 nan 0.000 0.273 159 L C 0.834 177.602 176.870 -0.171 0.000 1.144 159 L CA 0.763 55.510 54.840 -0.155 0.000 0.863 159 L CB 0.533 42.230 42.059 -0.604 0.000 1.140 159 L HN -0.508 7.632 8.230 0.168 0.190 0.463 160 V N -0.088 119.766 119.914 -0.101 0.000 2.599 160 V HA 0.187 nan 4.120 nan 0.000 0.245 160 V C -0.824 175.232 176.094 -0.064 0.000 1.046 160 V CA 0.300 62.596 62.300 -0.006 0.000 1.065 160 V CB 0.346 32.224 31.823 0.092 0.000 0.703 160 V HN 0.723 8.869 8.190 -0.072 0.000 0.464 161 A N -2.694 120.004 122.820 -0.204 0.000 2.547 161 A HA 0.565 nan 4.320 nan 0.000 0.297 161 A C -3.033 174.394 177.584 -0.262 0.000 1.056 161 A CA -0.487 51.470 52.037 -0.133 0.000 0.688 161 A CB 2.930 21.901 19.000 -0.047 0.000 1.282 161 A HN -0.760 7.235 8.150 -0.258 0.000 0.400 162 A N 0.542 123.223 122.820 -0.233 0.000 2.612 162 A HA 0.977 nan 4.320 nan 0.000 0.293 162 A C -2.341 174.989 177.584 -0.425 0.000 1.075 162 A CA -0.852 50.962 52.037 -0.373 0.000 0.680 162 A CB 3.202 21.936 19.000 -0.443 0.000 1.279 162 A HN 0.790 8.900 8.150 -0.066 0.000 0.411 163 G N -1.924 106.315 108.800 -0.934 0.000 2.335 163 G HA2 0.629 nan 3.960 nan 0.000 0.291 163 G HA3 0.629 nan 3.960 nan 0.000 0.291 163 G C -3.360 171.034 174.900 -0.844 0.000 1.261 163 G CA 1.141 45.778 45.100 -0.771 0.000 0.871 163 G HN 0.404 7.950 8.290 -1.240 0.000 0.491 164 Y N -5.119 114.960 120.300 -0.368 0.000 2.638 164 Y HA 0.882 nan 4.550 nan 0.000 0.335 164 Y C -3.060 172.844 175.900 0.007 0.000 1.155 164 Y CA -2.541 55.486 58.100 -0.122 0.000 1.046 164 Y CB 2.551 40.934 38.460 -0.129 0.000 1.303 164 Y HN 0.087 7.969 8.280 -0.662 0.000 0.460 165 A N -1.364 121.583 122.820 0.212 0.000 2.318 165 A HA 0.695 nan 4.320 nan 0.000 0.317 165 A C -2.744 174.693 177.584 -0.245 0.000 1.159 165 A CA -1.905 50.119 52.037 -0.021 0.000 0.799 165 A CB 2.006 20.976 19.000 -0.050 0.000 1.194 165 A HN 0.572 8.859 8.150 0.228 0.000 0.479 166 L N 4.307 125.381 121.223 -0.248 0.000 2.280 166 L HA 0.522 nan 4.340 nan 0.000 0.287 166 L C -2.052 174.579 176.870 -0.400 0.000 1.023 166 L CA -1.706 52.942 54.840 -0.320 0.000 0.819 166 L CB 2.525 44.483 42.059 -0.167 0.000 1.212 166 L HN 0.487 8.529 8.230 -0.139 0.105 0.420 167 Y N 7.151 127.475 120.300 0.040 0.000 2.636 167 Y HA 0.222 nan 4.550 nan 0.000 0.341 167 Y C -0.395 175.511 175.900 0.010 0.000 1.169 167 Y CA -1.152 56.965 58.100 0.028 0.000 1.498 167 Y CB -2.052 36.423 38.460 0.025 0.000 1.362 167 Y HN 0.391 8.294 8.280 -0.629 0.000 0.494 168 G N 1.476 110.318 108.800 0.069 0.000 3.008 168 G HA2 0.348 nan 3.960 nan 0.000 0.181 168 G HA3 0.348 nan 3.960 nan 0.000 0.181 168 G C -0.776 174.151 174.900 0.044 0.000 1.309 168 G CA -1.421 43.704 45.100 0.041 0.000 1.009 168 G HN -0.416 7.905 8.290 0.051 0.000 0.584 169 S N -0.524 115.193 115.700 0.028 0.000 2.440 169 S HA -0.192 nan 4.470 nan 0.000 0.238 169 S C 0.416 175.028 174.600 0.020 0.000 1.010 169 S CA 1.580 59.794 58.200 0.023 0.000 0.972 169 S CB 0.075 63.287 63.200 0.020 0.000 0.774 169 S HN 0.350 8.675 8.310 0.024 0.000 0.501 170 A N 0.372 123.204 122.820 0.020 0.000 2.556 170 A HA 0.251 nan 4.320 nan 0.000 0.294 170 A C -1.920 175.678 177.584 0.024 0.000 1.091 170 A CA -0.472 51.574 52.037 0.014 0.000 0.704 170 A CB 2.366 21.369 19.000 0.006 0.000 1.300 170 A HN -0.700 7.429 8.150 0.019 0.033 0.406 171 T N 2.038 116.610 114.554 0.031 0.000 2.767 171 T HA 0.469 nan 4.350 nan 0.000 0.288 171 T C -1.770 172.986 174.700 0.093 0.000 0.963 171 T CA 0.660 62.805 62.100 0.074 0.000 1.019 171 T CB 0.483 69.426 68.868 0.125 0.000 0.923 171 T HN 0.480 8.723 8.240 0.006 0.000 0.468 172 M N 7.244 126.892 119.600 0.080 0.000 2.326 172 M HA 0.606 nan 4.480 nan 0.000 0.306 172 M C -2.620 173.735 176.300 0.093 0.000 1.054 172 M CA -0.987 54.371 55.300 0.096 0.000 0.922 172 M CB 4.012 36.571 32.600 -0.069 0.000 1.632 172 M HN 0.291 8.584 8.290 0.006 0.000 0.436 173 L N 6.954 128.269 121.223 0.153 0.000 2.294 173 L HA 0.675 nan 4.340 nan 0.000 0.283 173 L C -2.036 174.837 176.870 0.004 0.000 1.015 173 L CA -1.160 53.653 54.840 -0.045 0.000 0.831 173 L CB 2.280 44.100 42.059 -0.399 0.000 1.217 173 L HN 0.120 8.543 8.230 0.322 0.000 0.420 174 V N 7.687 127.460 119.914 -0.235 0.000 2.406 174 V HA 0.408 nan 4.120 nan 0.000 0.272 174 V C -1.771 174.193 176.094 -0.216 0.000 1.043 174 V CA -0.675 61.450 62.300 -0.292 0.000 0.915 174 V CB 0.398 31.804 31.823 -0.694 0.000 0.988 174 V HN 0.626 8.579 8.190 -0.394 0.000 0.466 175 L N 8.848 130.076 121.223 0.008 0.000 2.345 175 L HA 0.728 nan 4.340 nan 0.000 0.274 175 L C -2.282 174.643 176.870 0.090 0.000 0.999 175 L CA -1.030 53.851 54.840 0.069 0.000 0.849 175 L CB 3.356 45.505 42.059 0.150 0.000 1.220 175 L HN 0.519 8.801 8.230 0.087 0.000 0.422 176 A N 7.566 130.430 122.820 0.074 0.000 2.260 176 A HA 0.773 nan 4.320 nan 0.000 0.308 176 A C -1.954 175.818 177.584 0.314 0.000 1.254 176 A CA -1.149 50.988 52.037 0.166 0.000 0.874 176 A CB 1.297 20.410 19.000 0.189 0.000 1.153 176 A HN 0.939 9.091 8.150 0.004 0.000 0.527 177 M N 3.391 123.150 119.600 0.264 0.000 2.739 177 M HA 0.528 nan 4.480 nan 0.000 0.284 177 M C 1.027 177.457 176.300 0.216 0.000 1.103 177 M CA -1.052 54.422 55.300 0.291 0.000 0.809 177 M CB 3.122 35.839 32.600 0.196 0.000 1.708 177 M HN -0.072 8.334 8.290 0.194 0.000 0.481 178 V N 0.666 120.691 119.914 0.185 0.000 2.568 178 V HA -0.398 nan 4.120 nan 0.000 0.253 178 V C 1.314 177.434 176.094 0.044 0.000 1.072 178 V CA 3.251 65.610 62.300 0.098 0.000 1.084 178 V CB -0.088 31.801 31.823 0.110 0.000 0.676 178 V HN 0.787 9.095 8.190 0.196 0.000 0.469 179 N N -2.498 116.240 118.700 0.063 0.000 2.216 179 N HA -0.189 nan 4.740 nan 0.000 0.183 179 N C -0.090 175.441 175.510 0.035 0.000 1.017 179 N CA 2.333 55.412 53.050 0.049 0.000 0.861 179 N CB 0.606 39.135 38.487 0.069 0.000 0.986 179 N HN 0.133 8.567 8.380 0.091 0.000 0.428 180 G N -5.235 103.590 108.800 0.043 0.000 2.351 180 G HA2 -0.113 nan 3.960 nan 0.000 0.279 180 G HA3 -0.113 nan 3.960 nan 0.000 0.279 180 G C -3.013 171.910 174.900 0.037 0.000 1.297 180 G CA -0.584 44.525 45.100 0.015 0.000 0.886 180 G HN -0.970 7.362 8.290 0.070 0.000 0.493 181 V N 0.436 120.355 119.914 0.008 0.000 2.472 181 V HA 0.394 nan 4.120 nan 0.000 0.290 181 V C -1.185 174.882 176.094 -0.046 0.000 1.037 181 V CA -1.368 60.929 62.300 -0.005 0.000 0.908 181 V CB 1.131 32.939 31.823 -0.026 0.000 0.985 181 V HN 0.123 8.308 8.190 -0.007 0.000 0.454 182 N N 5.260 123.905 118.700 -0.091 0.000 2.295 182 N HA 0.589 nan 4.740 nan 0.000 0.293 182 N C -1.682 173.567 175.510 -0.436 0.000 1.040 182 N CA -0.406 52.450 53.050 -0.325 0.000 0.840 182 N CB 4.541 42.684 38.487 -0.573 0.000 1.468 182 N HN -0.274 8.092 8.380 -0.024 0.000 0.478 183 C N 1.947 120.946 119.300 -0.501 0.000 2.365 183 C HA 0.821 nan 4.460 nan 0.000 0.351 183 C C -0.875 173.722 174.990 -0.656 0.000 1.240 183 C CA -0.073 58.727 59.018 -0.362 0.000 2.062 183 C CB 0.167 27.817 27.740 -0.151 0.000 2.387 183 C HN 0.330 8.297 8.230 -0.438 0.000 0.537 184 F N 1.888 121.794 119.950 -0.073 0.000 2.577 184 F HA 0.687 nan 4.527 nan 0.000 0.318 184 F C -1.748 174.126 175.800 0.122 0.000 1.065 184 F CA -1.715 56.291 58.000 0.009 0.000 0.929 184 F CB 4.271 43.282 39.000 0.017 0.000 1.237 184 F HN 0.473 8.865 8.300 0.154 0.000 0.468 185 M N 0.476 120.248 119.600 0.287 0.000 2.457 185 M HA 0.615 nan 4.480 nan 0.000 0.300 185 M C -2.123 174.170 176.300 -0.011 0.000 1.141 185 M CA -1.385 54.001 55.300 0.142 0.000 0.901 185 M CB 4.489 37.117 32.600 0.047 0.000 1.687 185 M HN 0.519 8.951 8.290 0.278 0.025 0.449 186 L N 4.619 125.711 121.223 -0.218 0.000 2.361 186 L HA 0.193 nan 4.340 nan 0.000 0.278 186 L C -1.560 175.155 176.870 -0.259 0.000 1.113 186 L CA 0.095 54.605 54.840 -0.549 0.000 0.849 186 L CB 0.481 42.154 42.059 -0.643 0.000 1.155 186 L HN 0.519 8.687 8.230 -0.104 0.000 0.452 187 D N 8.594 128.859 120.400 -0.225 0.000 2.411 187 D HA 0.321 nan 4.640 nan 0.000 0.225 187 D C -0.713 175.501 176.300 -0.144 0.000 1.156 187 D CA -3.174 50.748 54.000 -0.131 0.000 0.874 187 D CB 1.783 42.531 40.800 -0.087 0.000 1.034 187 D HN 0.041 8.249 8.370 -0.269 0.000 0.502 188 P HA -0.127 nan 4.420 nan 0.000 0.220 188 P C -0.046 177.201 177.300 -0.087 0.000 1.148 188 P CA 1.204 64.241 63.100 -0.106 0.000 0.803 188 P CB -0.001 31.651 31.700 -0.079 0.000 0.782 189 A N -0.662 122.111 122.820 -0.079 0.000 1.902 189 A HA -0.181 nan 4.320 nan 0.000 0.217 189 A C 1.287 178.821 177.584 -0.083 0.000 1.181 189 A CA 2.060 54.051 52.037 -0.075 0.000 0.623 189 A CB 0.124 19.081 19.000 -0.073 0.000 0.818 189 A HN -0.060 8.147 8.150 -0.077 -0.103 0.443 190 I N -7.524 112.992 120.570 -0.090 0.000 4.082 190 I HA 0.308 nan 4.170 nan 0.000 0.337 190 I C 0.555 176.623 176.117 -0.082 0.000 1.352 190 I CA -0.902 60.347 61.300 -0.086 0.000 1.097 190 I CB 0.943 38.891 38.000 -0.086 0.000 1.048 190 I HN -0.641 7.645 8.210 -0.093 -0.131 0.393 191 G N 1.129 109.865 108.800 -0.106 0.000 2.246 191 G HA2 -0.479 nan 3.960 nan 0.000 0.273 191 G HA3 -0.479 nan 3.960 nan 0.000 0.273 191 G C -1.716 173.118 174.900 -0.111 0.000 1.055 191 G CA 0.680 45.710 45.100 -0.116 0.000 0.851 191 G HN -0.110 8.109 8.290 -0.118 0.000 0.500 192 E N -1.634 118.486 120.200 -0.134 0.000 2.266 192 E HA 0.383 nan 4.350 nan 0.000 0.268 192 E C -1.548 174.986 176.600 -0.110 0.000 0.879 192 E CA -2.452 53.916 56.400 -0.055 0.000 0.762 192 E CB 3.992 33.695 29.700 0.005 0.000 1.199 192 E HN -0.864 7.404 8.360 -0.153 0.000 0.422 193 F N 1.426 121.368 119.950 -0.013 0.000 2.424 193 F HA 0.281 nan 4.527 nan 0.000 0.356 193 F C -0.430 175.430 175.800 0.101 0.000 1.110 193 F CA 0.188 58.202 58.000 0.022 0.000 1.161 193 F CB 0.539 39.507 39.000 -0.053 0.000 1.115 193 F HN 0.419 8.933 8.300 0.357 0.000 0.507 194 I N 2.911 123.633 120.570 0.253 0.000 2.359 194 I HA 0.351 nan 4.170 nan 0.000 0.294 194 I C -0.691 175.557 176.117 0.219 0.000 0.987 194 I CA -2.761 58.661 61.300 0.205 0.000 1.225 194 I CB 0.599 38.652 38.000 0.088 0.000 1.366 194 I HN 0.806 9.019 8.210 0.181 0.106 0.466 195 L N 9.430 130.753 121.223 0.167 0.000 2.562 195 L HA -0.156 nan 4.340 nan 0.000 0.271 195 L C -0.779 175.990 176.870 -0.170 0.000 1.167 195 L CA 1.313 56.032 54.840 -0.201 0.000 0.917 195 L CB -0.240 41.702 42.059 -0.195 0.000 1.187 195 L HN 0.193 8.555 8.230 0.220 0.000 0.482 196 V N 0.937 120.716 119.914 -0.225 0.000 3.645 196 V HA 0.396 nan 4.120 nan 0.000 0.275 196 V C -0.269 175.735 176.094 -0.150 0.000 1.356 196 V CA -0.977 61.246 62.300 -0.129 0.000 1.051 196 V CB 0.412 32.197 31.823 -0.064 0.000 0.828 196 V HN 0.082 8.076 8.190 -0.326 0.000 0.441 197 D N 1.168 121.426 120.400 -0.237 0.000 2.970 197 D HA 0.221 nan 4.640 nan 0.000 0.230 197 D C -2.087 174.079 176.300 -0.223 0.000 1.276 197 D CA -0.259 53.635 54.000 -0.175 0.000 0.910 197 D CB 2.994 43.720 40.800 -0.123 0.000 1.590 197 D HN -0.604 7.541 8.370 -0.376 0.000 0.551 198 R N 3.249 123.668 120.500 -0.135 0.000 2.540 198 R HA 0.173 nan 4.340 nan 0.000 0.287 198 R C -0.952 175.321 176.300 -0.046 0.000 0.980 198 R CA -0.689 55.355 56.100 -0.092 0.000 0.966 198 R CB 1.695 31.987 30.300 -0.014 0.000 1.106 198 R HN 0.192 8.405 8.270 -0.094 0.000 0.480 199 N N 0.704 119.398 118.700 -0.011 0.000 2.726 199 N HA -0.341 nan 4.740 nan 0.000 0.287 199 N C -0.264 175.233 175.510 -0.022 0.000 1.052 199 N CA 1.044 54.095 53.050 0.001 0.000 0.805 199 N CB -0.596 37.903 38.487 0.021 0.000 0.944 199 N HN 0.220 8.611 8.380 0.019 0.000 0.574 200 V N 0.761 120.651 119.914 -0.038 0.000 2.715 200 V HA -0.095 nan 4.120 nan 0.000 0.299 200 V C -0.496 175.578 176.094 -0.033 0.000 1.054 200 V CA 0.754 63.029 62.300 -0.043 0.000 1.077 200 V CB 0.721 32.513 31.823 -0.052 0.000 0.972 200 V HN 0.082 8.245 8.190 -0.046 0.000 0.484 201 K N 3.889 124.269 120.400 -0.034 0.000 2.507 201 K HA 0.357 nan 4.320 nan 0.000 0.251 201 K C -1.333 175.246 176.600 -0.035 0.000 0.943 201 K CA -1.907 54.362 56.287 -0.031 0.000 0.794 201 K CB 2.426 34.910 32.500 -0.027 0.000 1.188 201 K HN -0.082 8.145 8.250 -0.039 0.000 0.428 202 I N 4.062 124.616 120.570 -0.028 0.000 2.882 202 I HA -0.120 nan 4.170 nan 0.000 0.286 202 I C -0.813 175.284 176.117 -0.032 0.000 1.139 202 I CA -0.074 61.209 61.300 -0.028 0.000 1.379 202 I CB 1.252 39.249 38.000 -0.005 0.000 1.410 202 I HN 0.221 8.418 8.210 -0.022 0.000 0.594 203 K N 7.591 127.962 120.400 -0.049 0.000 2.414 203 K HA -0.098 nan 4.320 nan 0.000 0.272 203 K C -0.464 176.127 176.600 -0.014 0.000 0.993 203 K CA 0.815 57.070 56.287 -0.053 0.000 0.964 203 K CB 0.421 32.861 32.500 -0.099 0.000 0.925 203 K HN 0.300 8.513 8.250 -0.061 0.000 0.487 204 K N -0.474 119.921 120.400 -0.008 0.000 2.283 204 K HA -0.155 nan 4.320 nan 0.000 0.202 204 K C -0.799 175.825 176.600 0.040 0.000 1.048 204 K CA 1.332 57.627 56.287 0.015 0.000 0.948 204 K CB 0.296 32.803 32.500 0.012 0.000 0.742 204 K HN 0.295 8.533 8.250 -0.020 0.000 0.458 205 K N -3.691 116.732 120.400 0.038 0.000 2.571 205 K HA 0.255 nan 4.320 nan 0.000 0.252 205 K C -1.576 175.055 176.600 0.051 0.000 0.956 205 K CA -1.012 55.321 56.287 0.076 0.000 0.822 205 K CB 2.965 35.514 32.500 0.081 0.000 1.286 205 K HN -0.917 7.292 8.250 0.008 0.046 0.439 206 G N 3.166 112.019 108.800 0.087 0.000 2.795 206 G HA2 0.356 nan 3.960 nan 0.000 0.267 206 G HA3 0.356 nan 3.960 nan 0.000 0.267 206 G C -1.781 173.056 174.900 -0.105 0.000 1.362 206 G CA -1.233 43.914 45.100 0.079 0.000 1.048 206 G HN 0.219 8.879 8.290 0.150 -0.281 0.547 207 S N -2.437 113.219 115.700 -0.073 0.000 2.902 207 S HA 0.106 nan 4.470 nan 0.000 0.250 207 S C -1.340 172.914 174.600 -0.577 0.000 1.046 207 S CA -0.091 57.730 58.200 -0.632 0.000 1.069 207 S CB 0.959 64.022 63.200 -0.229 0.000 0.967 207 S HN 0.149 8.701 8.310 0.404 0.000 0.530 208 I N 0.609 121.013 120.570 -0.277 0.000 2.722 208 I HA 0.532 nan 4.170 nan 0.000 0.295 208 I C -2.791 173.515 176.117 0.316 0.000 1.161 208 I CA -0.329 60.967 61.300 -0.007 0.000 1.032 208 I CB 3.914 41.818 38.000 -0.160 0.000 1.244 208 I HN -0.681 7.422 8.210 -0.179 0.000 0.421 209 Y N 3.807 124.258 120.300 0.252 0.000 2.425 209 Y HA 0.783 nan 4.550 nan 0.000 0.344 209 Y C -2.562 173.451 175.900 0.189 0.000 0.969 209 Y CA -2.847 55.406 58.100 0.256 0.000 1.052 209 Y CB 3.016 41.612 38.460 0.228 0.000 1.215 209 Y HN 0.409 8.749 8.280 0.101 0.000 0.451 210 S N 2.685 118.506 115.700 0.203 0.000 2.707 210 S HA 0.387 nan 4.470 nan 0.000 0.312 210 S C -2.259 172.407 174.600 0.110 0.000 1.116 210 S CA -1.234 57.090 58.200 0.206 0.000 1.078 210 S CB 1.326 64.802 63.200 0.460 0.000 0.997 210 S HN 0.277 8.769 8.310 0.303 0.000 0.477 211 I N 2.832 123.353 120.570 -0.082 0.000 2.787 211 I HA 0.072 nan 4.170 nan 0.000 0.294 211 I C -2.633 173.090 176.117 -0.657 0.000 1.365 211 I CA -0.692 60.412 61.300 -0.326 0.000 1.029 211 I CB 3.768 41.736 38.000 -0.054 0.000 1.313 211 I HN 0.112 8.262 8.210 -0.100 0.000 0.431 212 N N 6.703 124.912 118.700 -0.818 0.000 2.482 212 N HA 0.004 nan 4.740 nan 0.000 0.242 212 N C 0.384 175.723 175.510 -0.285 0.000 1.100 212 N CA -0.679 51.964 53.050 -0.680 0.000 0.946 212 N CB -0.494 37.653 38.487 -0.566 0.000 1.227 212 N HN 0.471 8.449 8.380 -0.670 0.000 0.508 213 E N 5.815 125.892 120.200 -0.205 0.000 2.485 213 E HA -0.111 nan 4.350 nan 0.000 0.194 213 E C 1.547 177.966 176.600 -0.302 0.000 1.098 213 E CA 0.818 57.117 56.400 -0.167 0.000 0.878 213 E CB -0.481 29.215 29.700 -0.008 0.000 0.939 213 E HN 0.160 8.392 8.360 -0.214 0.000 0.503 214 G N 0.844 109.406 108.800 -0.397 0.000 2.430 214 G HA2 -0.134 nan 3.960 nan 0.000 0.216 214 G HA3 -0.134 nan 3.960 nan 0.000 0.216 214 G C 0.677 175.347 174.900 -0.383 0.000 1.146 214 G CA 1.260 46.130 45.100 -0.384 0.000 0.793 214 G HN -0.263 7.926 8.290 -0.449 -0.169 0.537 215 Y N -0.480 119.576 120.300 -0.407 0.000 2.465 215 Y HA -0.006 nan 4.550 nan 0.000 0.311 215 Y C -0.198 175.073 175.900 -1.049 0.000 1.204 215 Y CA -2.805 54.970 58.100 -0.541 0.000 1.272 215 Y CB -2.170 36.034 38.460 -0.427 0.000 1.083 215 Y HN -0.656 7.210 8.280 -0.690 0.000 0.508 216 A N -0.502 121.811 122.820 -0.845 0.000 1.986 216 A HA -0.335 nan 4.320 nan 0.000 0.220 216 A C 1.497 178.882 177.584 -0.332 0.000 1.171 216 A CA 2.770 54.357 52.037 -0.751 0.000 0.640 216 A CB -0.749 18.086 19.000 -0.275 0.000 0.811 216 A HN -0.541 7.079 8.150 -0.571 0.187 0.451 217 K N -2.613 117.654 120.400 -0.221 0.000 2.025 217 K HA -0.208 nan 4.320 nan 0.000 0.207 217 K C 1.496 178.070 176.600 -0.044 0.000 1.049 217 K CA 2.406 58.638 56.287 -0.092 0.000 0.933 217 K CB -0.009 32.451 32.500 -0.067 0.000 0.714 217 K HN 0.172 8.241 8.250 -0.243 0.036 0.438 218 E N -3.701 116.468 120.200 -0.052 0.000 2.465 218 E HA -0.015 nan 4.350 nan 0.000 0.191 218 E C -0.379 176.310 176.600 0.148 0.000 1.053 218 E CA -0.127 56.288 56.400 0.025 0.000 0.869 218 E CB -0.009 29.696 29.700 0.009 0.000 0.977 218 E HN -0.605 7.688 8.360 -0.111 0.000 0.483 219 F N -0.719 119.228 119.950 -0.006 0.000 2.563 219 F HA -0.178 nan 4.527 nan 0.000 0.363 219 F C 0.748 176.522 175.800 -0.043 0.000 1.123 219 F CA -1.244 56.742 58.000 -0.022 0.000 1.307 219 F CB 0.334 39.319 39.000 -0.024 0.000 1.115 219 F HN -0.945 7.220 8.300 0.068 0.175 0.592 220 D N 2.251 122.710 120.400 0.098 0.000 2.371 220 D HA 0.109 nan 4.640 nan 0.000 0.242 220 D C -0.131 176.099 176.300 -0.118 0.000 1.218 220 D CA -1.067 52.925 54.000 -0.012 0.000 0.945 220 D CB -0.161 40.637 40.800 -0.003 0.000 1.137 220 D HN 0.259 8.678 8.370 0.083 0.000 0.464 221 P HA -0.086 nan 4.420 nan 0.000 0.231 221 P C 0.197 177.202 177.300 -0.491 0.000 1.168 221 P CA 1.582 64.451 63.100 -0.384 0.000 0.779 221 P CB 0.053 31.438 31.700 -0.526 0.000 0.844 222 A N -0.158 122.365 122.820 -0.495 0.000 1.897 222 A HA -0.198 nan 4.320 nan 0.000 0.215 222 A C 2.084 179.468 177.584 -0.332 0.000 1.181 222 A CA 3.050 54.811 52.037 -0.461 0.000 0.620 222 A CB -0.653 17.598 19.000 -1.250 0.000 0.821 222 A HN -0.367 7.683 8.150 -0.482 -0.190 0.443 223 I N -1.857 118.508 120.570 -0.342 0.000 2.113 223 I HA -0.502 nan 4.170 nan 0.000 0.238 223 I C 1.926 177.963 176.117 -0.135 0.000 1.070 223 I CA 2.851 64.006 61.300 -0.241 0.000 1.332 223 I CB -1.284 36.469 38.000 -0.412 0.000 1.044 223 I HN -0.604 7.568 8.210 -0.408 -0.207 0.402 224 T N 1.040 115.530 114.554 -0.105 0.000 2.720 224 T HA -0.385 nan 4.350 nan 0.000 0.268 224 T C 2.064 176.736 174.700 -0.046 0.000 1.037 224 T CA 4.837 66.927 62.100 -0.017 0.000 1.144 224 T CB -0.677 68.188 68.868 -0.006 0.000 0.864 224 T HN -0.308 7.849 8.240 -0.138 0.000 0.444 225 E N 1.321 121.481 120.200 -0.066 0.000 2.046 225 E HA -0.318 nan 4.350 nan 0.000 0.190 225 E C 1.650 178.226 176.600 -0.040 0.000 0.982 225 E CA 2.793 59.171 56.400 -0.037 0.000 0.800 225 E CB 0.015 29.727 29.700 0.020 0.000 0.756 225 E HN -0.587 7.701 8.360 -0.106 0.009 0.449 226 Y N 0.391 120.602 120.300 -0.148 0.000 2.165 226 Y HA -0.373 nan 4.550 nan 0.000 0.286 226 Y C 2.164 177.921 175.900 -0.237 0.000 1.155 226 Y CA 3.257 61.252 58.100 -0.175 0.000 1.164 226 Y CB 0.047 38.404 38.460 -0.172 0.000 0.978 226 Y HN -0.395 7.852 8.280 0.058 0.069 0.513 227 I N -3.191 117.211 120.570 -0.280 0.000 2.361 227 I HA -0.534 nan 4.170 nan 0.000 0.251 227 I C 1.981 177.893 176.117 -0.342 0.000 1.133 227 I CA 3.540 64.585 61.300 -0.426 0.000 1.413 227 I CB -0.375 37.520 38.000 -0.175 0.000 1.073 227 I HN 0.152 8.301 8.210 -0.100 0.000 0.424 228 Q N -2.216 117.485 119.800 -0.165 0.000 2.297 228 Q HA -0.211 nan 4.340 nan 0.000 0.204 228 Q C 2.410 178.376 176.000 -0.056 0.000 0.962 228 Q CA 2.727 58.517 55.803 -0.022 0.000 0.879 228 Q CB -0.633 28.093 28.738 -0.020 0.000 0.947 228 Q HN -0.392 7.705 8.270 -0.137 0.091 0.462 229 R N -2.665 117.695 120.500 -0.233 0.000 2.240 229 R HA -0.144 nan 4.340 nan 0.000 0.203 229 R C 0.563 176.618 176.300 -0.409 0.000 1.011 229 R CA 1.920 57.861 56.100 -0.265 0.000 1.007 229 R CB -0.265 29.853 30.300 -0.304 0.000 0.911 229 R HN -0.581 7.366 8.270 -0.299 0.144 0.468 230 K N -2.441 117.609 120.400 -0.585 0.000 2.099 230 K HA -0.016 nan 4.320 nan 0.000 0.203 230 K C 1.821 178.206 176.600 -0.358 0.000 1.047 230 K CA 1.617 57.490 56.287 -0.690 0.000 0.963 230 K CB 0.229 32.075 32.500 -1.092 0.000 0.759 230 K HN -0.774 6.953 8.250 -0.595 0.166 0.451 231 K N -2.119 118.101 120.400 -0.300 0.000 2.228 231 K HA -0.131 nan 4.320 nan 0.000 0.202 231 K C 0.751 176.989 176.600 -0.603 0.000 1.051 231 K CA 2.419 58.500 56.287 -0.342 0.000 0.960 231 K CB 0.586 32.901 32.500 -0.307 0.000 0.743 231 K HN -0.578 7.492 8.250 -0.300 0.000 0.458 232 F N -0.864 119.019 119.950 -0.111 0.000 2.622 232 F HA 0.338 nan 4.527 nan 0.000 0.338 232 F C -2.457 173.287 175.800 -0.094 0.000 1.334 232 F CA -3.017 54.935 58.000 -0.080 0.000 1.179 232 F CB 0.557 39.513 39.000 -0.073 0.000 1.471 232 F HN -0.617 7.634 8.300 -0.019 0.038 0.576 233 P HA 0.051 nan 4.420 nan 0.000 0.267 233 P C -1.723 175.585 177.300 0.014 0.000 1.209 233 P CA -0.984 62.104 63.100 -0.019 0.000 0.763 233 P CB 0.242 31.932 31.700 -0.017 0.000 0.816 234 P HA -0.199 nan 4.420 nan 0.000 0.214 234 P C -0.986 176.318 177.300 0.006 0.000 1.162 234 P CA 1.383 64.483 63.100 0.001 0.000 0.879 234 P CB 0.486 32.178 31.700 -0.014 0.000 0.786 235 D N -0.869 119.534 120.400 0.004 0.000 2.359 235 D HA -0.017 nan 4.640 nan 0.000 0.250 235 D C -1.246 175.065 176.300 0.018 0.000 1.264 235 D CA -1.064 52.943 54.000 0.012 0.000 0.911 235 D CB -1.272 39.537 40.800 0.016 0.000 1.056 235 D HN -0.025 8.343 8.370 -0.004 0.000 0.499 236 N N 4.093 122.805 118.700 0.019 0.000 2.383 236 N HA -0.229 nan 4.740 nan 0.000 0.295 236 N C -0.808 174.717 175.510 0.024 0.000 1.281 236 N CA 0.861 53.924 53.050 0.023 0.000 1.048 236 N CB 0.047 38.547 38.487 0.022 0.000 1.455 236 N HN 0.158 8.549 8.380 0.017 0.000 0.488 237 S N 2.575 118.292 115.700 0.029 0.000 2.751 237 S HA 0.306 nan 4.470 nan 0.000 0.310 237 S C -1.152 173.472 174.600 0.039 0.000 1.128 237 S CA -1.034 57.190 58.200 0.040 0.000 0.931 237 S CB 2.492 65.728 63.200 0.059 0.000 1.177 237 S HN -0.309 7.994 8.310 0.027 0.023 0.530 238 A N 0.497 123.347 122.820 0.051 0.000 2.440 238 A HA 0.361 nan 4.320 nan 0.000 0.251 238 A C -2.036 175.598 177.584 0.084 0.000 1.089 238 A CA -1.158 50.907 52.037 0.047 0.000 0.779 238 A CB -1.105 17.920 19.000 0.043 0.000 1.022 238 A HN 0.391 8.573 8.150 0.055 0.000 0.492 239 P HA -0.001 nan 4.420 nan 0.000 0.269 239 P C -1.845 175.591 177.300 0.227 0.000 1.215 239 P CA -0.200 62.941 63.100 0.069 0.000 0.780 239 P CB 0.636 32.300 31.700 -0.061 0.000 0.898 240 Y N 0.133 120.444 120.300 0.018 0.000 2.397 240 Y HA -0.158 nan 4.550 nan 0.000 0.335 240 Y C 0.944 176.930 175.900 0.144 0.000 1.213 240 Y CA 0.528 58.696 58.100 0.113 0.000 1.391 240 Y CB 0.489 39.086 38.460 0.228 0.000 1.293 240 Y HN -0.221 8.230 8.280 0.285 0.000 0.557 241 G N 0.590 109.484 108.800 0.156 0.000 2.390 241 G HA2 0.045 nan 3.960 nan 0.000 0.270 241 G HA3 0.045 nan 3.960 nan 0.000 0.270 241 G C -2.425 172.406 174.900 -0.114 0.000 1.211 241 G CA -0.636 44.468 45.100 0.007 0.000 0.842 241 G HN 0.097 8.416 8.290 0.048 0.000 0.519 242 A N 3.431 126.115 122.820 -0.227 0.000 2.327 242 A HA 0.569 nan 4.320 nan 0.000 0.283 242 A C -0.679 176.762 177.584 -0.238 0.000 1.127 242 A CA -0.068 51.684 52.037 -0.474 0.000 0.810 242 A CB 1.008 19.783 19.000 -0.374 0.000 1.066 242 A HN 0.226 8.311 8.150 -0.109 0.000 0.492 243 R N 2.222 122.607 120.500 -0.191 0.000 2.518 243 R HA 0.168 nan 4.340 nan 0.000 0.287 243 R C -2.408 173.956 176.300 0.108 0.000 1.135 243 R CA -0.327 55.746 56.100 -0.045 0.000 0.967 243 R CB 3.330 33.597 30.300 -0.056 0.000 1.212 243 R HN 0.094 8.194 8.270 -0.282 0.000 0.422 244 Y N 3.136 123.419 120.300 -0.027 0.000 2.359 244 Y HA 0.038 nan 4.550 nan 0.000 0.336 244 Y C -1.094 174.830 175.900 0.041 0.000 1.098 244 Y CA -0.525 57.599 58.100 0.040 0.000 1.272 244 Y CB 0.562 39.044 38.460 0.037 0.000 1.112 244 Y HN -0.290 8.064 8.280 0.124 0.000 0.481 245 V N 6.559 126.353 119.914 -0.200 0.000 2.407 245 V HA -0.200 nan 4.120 nan 0.000 0.248 245 V C 0.466 176.419 176.094 -0.234 0.000 1.055 245 V CA 2.153 64.351 62.300 -0.170 0.000 1.049 245 V CB 0.053 31.793 31.823 -0.139 0.000 0.662 245 V HN 0.560 9.046 8.190 -0.171 -0.399 0.455 246 G N -1.853 106.640 108.800 -0.513 0.000 2.131 246 G HA2 -0.352 nan 3.960 nan 0.000 0.201 246 G HA3 -0.352 nan 3.960 nan 0.000 0.201 246 G C -1.499 173.298 174.900 -0.171 0.000 1.000 246 G CA -0.143 44.717 45.100 -0.400 0.000 0.680 246 G HN -0.355 7.719 8.290 -0.734 -0.224 0.514 247 S N -1.020 114.562 115.700 -0.195 0.000 2.672 247 S HA 0.346 nan 4.470 nan 0.000 0.291 247 S C 0.101 174.596 174.600 -0.175 0.000 1.145 247 S CA -2.430 55.702 58.200 -0.114 0.000 1.013 247 S CB 1.875 65.021 63.200 -0.090 0.000 1.017 247 S HN -0.852 7.419 8.310 -0.282 -0.131 0.487 248 M N 7.782 127.297 119.600 -0.141 0.000 2.080 248 M HA -0.352 nan 4.480 nan 0.000 0.260 248 M C 1.031 177.095 176.300 -0.393 0.000 1.068 248 M CA 4.211 59.353 55.300 -0.263 0.000 1.109 248 M CB 0.132 32.652 32.600 -0.133 0.000 1.342 248 M HN 0.302 8.649 8.290 -0.066 -0.097 0.405 249 V N -2.676 117.042 119.914 -0.327 0.000 2.490 249 V HA -0.405 nan 4.120 nan 0.000 0.250 249 V C 1.650 177.542 176.094 -0.337 0.000 1.061 249 V CA 3.927 65.953 62.300 -0.456 0.000 1.064 249 V CB -1.416 30.189 31.823 -0.364 0.000 0.670 249 V HN -0.421 7.867 8.190 -0.228 -0.234 0.461 250 A N -0.911 121.776 122.820 -0.220 0.000 1.929 250 A HA -0.279 nan 4.320 nan 0.000 0.216 250 A C 1.983 179.493 177.584 -0.124 0.000 1.176 250 A CA 3.282 55.245 52.037 -0.123 0.000 0.628 250 A CB -0.612 18.328 19.000 -0.101 0.000 0.816 250 A HN -0.381 7.640 8.150 -0.214 0.000 0.444 251 D N -1.165 119.091 120.400 -0.240 0.000 2.183 251 D HA -0.118 nan 4.640 nan 0.000 0.205 251 D C 2.199 178.309 176.300 -0.317 0.000 0.962 251 D CA 3.434 57.289 54.000 -0.242 0.000 0.849 251 D CB 0.224 40.842 40.800 -0.303 0.000 0.978 251 D HN -0.594 7.593 8.370 -0.305 0.000 0.488 252 V N -0.405 119.220 119.914 -0.482 0.000 2.453 252 V HA -0.342 nan 4.120 nan 0.000 0.247 252 V C 1.853 177.860 176.094 -0.144 0.000 1.048 252 V CA 4.520 66.616 62.300 -0.339 0.000 1.049 252 V CB -0.494 31.090 31.823 -0.397 0.000 0.672 252 V HN 0.344 8.203 8.190 -0.552 0.000 0.457 253 H N 0.106 119.061 119.070 -0.192 0.000 2.326 253 H HA -0.241 nan 4.556 nan 0.000 0.301 253 H C 1.613 176.959 175.328 0.031 0.000 1.081 253 H CA 3.899 59.953 56.048 0.010 0.000 1.334 253 H CB 0.285 30.070 29.762 0.038 0.000 1.385 253 H HN -0.193 7.990 8.280 -0.161 0.000 0.504 254 R N -1.678 118.781 120.500 -0.069 0.000 2.103 254 R HA -0.415 nan 4.340 nan 0.000 0.242 254 R C 2.149 178.443 176.300 -0.009 0.000 1.142 254 R CA 4.007 60.084 56.100 -0.038 0.000 0.960 254 R CB -0.117 30.188 30.300 0.009 0.000 0.858 254 R HN -0.095 8.071 8.270 0.005 0.107 0.439 255 T N 1.803 116.363 114.554 0.010 0.000 2.746 255 T HA -0.239 nan 4.350 nan 0.000 0.267 255 T C 2.546 177.265 174.700 0.033 0.000 1.039 255 T CA 4.382 66.528 62.100 0.077 0.000 1.142 255 T CB -0.581 68.359 68.868 0.120 0.000 0.866 255 T HN -0.277 7.951 8.240 -0.020 0.000 0.444 256 L N 0.797 121.997 121.223 -0.038 0.000 2.046 256 L HA -0.252 nan 4.340 nan 0.000 0.208 256 L C 1.277 178.090 176.870 -0.095 0.000 1.077 256 L CA 3.147 57.955 54.840 -0.054 0.000 0.747 256 L CB 0.080 42.108 42.059 -0.052 0.000 0.896 256 L HN -0.383 7.807 8.230 -0.068 0.000 0.432 257 V N -6.468 113.349 119.914 -0.162 0.000 2.446 257 V HA -0.174 nan 4.120 nan 0.000 0.244 257 V C 1.293 177.341 176.094 -0.078 0.000 1.039 257 V CA 2.638 64.864 62.300 -0.123 0.000 1.045 257 V CB -0.579 31.160 31.823 -0.139 0.000 0.681 257 V HN -0.514 7.533 8.190 -0.238 0.000 0.459 258 Y N 1.338 121.595 120.300 -0.072 0.000 2.262 258 Y HA 0.073 nan 4.550 nan 0.000 0.295 258 Y C -0.431 175.448 175.900 -0.034 0.000 1.121 258 Y CA 2.088 60.160 58.100 -0.046 0.000 1.144 258 Y CB 2.456 40.893 38.460 -0.040 0.000 1.043 258 Y HN -0.027 8.298 8.280 0.075 0.000 0.528 259 G N -5.790 103.080 108.800 0.117 0.000 2.384 259 G HA2 -0.270 nan 3.960 nan 0.000 0.668 259 G HA3 -0.270 nan 3.960 nan 0.000 0.668 259 G C -1.982 173.086 174.900 0.279 0.000 1.280 259 G CA -0.743 44.429 45.100 0.119 0.000 0.992 259 G HN -0.690 7.607 8.290 0.163 0.091 0.512 260 G N -2.020 106.912 108.800 0.219 0.000 2.549 260 G HA2 -0.264 nan 3.960 nan 0.000 0.404 260 G HA3 -0.264 nan 3.960 nan 0.000 0.404 260 G C -2.532 172.528 174.900 0.268 0.000 1.292 260 G CA -0.502 44.751 45.100 0.255 0.000 0.935 260 G HN -0.448 7.987 8.290 0.168 -0.045 0.512 261 I N -0.062 120.704 120.570 0.327 0.000 2.474 261 I HA 0.843 nan 4.170 nan 0.000 0.294 261 I C -2.529 173.781 176.117 0.322 0.000 1.005 261 I CA -2.887 58.593 61.300 0.300 0.000 1.113 261 I CB 3.284 41.477 38.000 0.321 0.000 1.289 261 I HN -0.057 8.380 8.210 0.378 0.000 0.436 262 F N 9.350 129.398 119.950 0.163 0.000 2.458 262 F HA 0.771 nan 4.527 nan 0.000 0.336 262 F C -2.461 173.432 175.800 0.155 0.000 1.114 262 F CA -2.216 55.884 58.000 0.167 0.000 0.987 262 F CB 3.541 42.624 39.000 0.138 0.000 1.130 262 F HN 0.559 9.064 8.300 0.342 0.000 0.458 263 M N 8.001 127.039 119.600 -0.936 0.000 2.124 263 M HA 0.294 nan 4.480 nan 0.000 0.280 263 M C -2.500 173.437 176.300 -0.605 0.000 0.954 263 M CA -0.521 54.429 55.300 -0.583 0.000 0.958 263 M CB 3.042 35.479 32.600 -0.272 0.000 1.611 263 M HN 0.635 8.231 8.290 -1.157 0.000 0.449 264 Y N 5.612 125.684 120.300 -0.380 0.000 2.805 264 Y HA 0.446 nan 4.550 nan 0.000 0.339 264 Y C -2.981 172.887 175.900 -0.053 0.000 1.012 264 Y CA -3.347 54.689 58.100 -0.108 0.000 1.262 264 Y CB 2.171 40.672 38.460 0.068 0.000 1.100 264 Y HN 0.593 8.762 8.280 -0.185 0.000 0.559 265 P HA 0.166 nan 4.420 nan 0.000 0.280 265 P C -2.258 175.109 177.300 0.111 0.000 1.272 265 P CA -1.535 61.580 63.100 0.024 0.000 0.819 265 P CB 1.660 33.302 31.700 -0.096 0.000 1.122 266 A N -1.118 121.756 122.820 0.090 0.000 2.409 266 A HA 0.082 nan 4.320 nan 0.000 0.262 266 A C -0.922 176.716 177.584 0.091 0.000 1.113 266 A CA -0.009 52.086 52.037 0.096 0.000 0.790 266 A CB 0.230 19.269 19.000 0.064 0.000 1.046 266 A HN 0.232 8.421 8.150 0.065 0.000 0.496 267 N N 2.347 121.090 118.700 0.073 0.000 2.989 267 N HA 0.157 nan 4.740 nan 0.000 0.338 267 N C -0.710 174.810 175.510 0.016 0.000 1.369 267 N CA -0.986 52.094 53.050 0.049 0.000 0.794 267 N CB 1.646 40.121 38.487 -0.020 0.000 1.359 267 N HN -0.382 8.040 8.380 0.071 0.000 0.609 268 K N -1.580 118.821 120.400 0.002 0.000 2.211 268 K HA -0.067 nan 4.320 nan 0.000 0.201 268 K C 0.737 177.332 176.600 -0.008 0.000 1.052 268 K CA 1.420 57.709 56.287 0.003 0.000 0.973 268 K CB -0.032 32.472 32.500 0.006 0.000 0.766 268 K HN 0.457 8.706 8.250 -0.002 0.000 0.466 269 K N -2.367 118.015 120.400 -0.030 0.000 2.211 269 K HA -0.184 nan 4.320 nan 0.000 0.204 269 K C 0.178 176.765 176.600 -0.020 0.000 1.047 269 K CA 1.573 57.844 56.287 -0.027 0.000 0.935 269 K CB -0.660 31.812 32.500 -0.046 0.000 0.728 269 K HN -0.044 8.179 8.250 -0.046 0.000 0.452 270 S N -2.802 112.882 115.700 -0.027 0.000 2.395 270 S HA 0.450 nan 4.470 nan 0.000 0.207 270 S C -1.791 172.817 174.600 0.012 0.000 1.454 270 S CA -3.514 54.683 58.200 -0.004 0.000 1.211 270 S CB 0.262 63.464 63.200 0.002 0.000 1.093 270 S HN -0.426 7.831 8.310 -0.043 0.028 0.472 271 P HA -0.015 nan 4.420 nan 0.000 0.218 271 P C -0.548 176.765 177.300 0.022 0.000 1.152 271 P CA 1.345 64.455 63.100 0.016 0.000 0.826 271 P CB 0.369 32.076 31.700 0.012 0.000 0.790 272 K N -1.980 118.430 120.400 0.017 0.000 2.965 272 K HA 0.077 nan 4.320 nan 0.000 0.216 272 K C -0.758 175.853 176.600 0.017 0.000 1.164 272 K CA -0.748 55.547 56.287 0.014 0.000 1.153 272 K CB -0.354 32.149 32.500 0.006 0.000 1.045 272 K HN -0.372 7.886 8.250 0.013 0.000 0.460 273 G N -0.265 108.559 108.800 0.040 0.000 2.781 273 G HA2 -0.419 nan 3.960 nan 0.000 0.683 273 G HA3 -0.419 nan 3.960 nan 0.000 0.683 273 G C -1.817 173.079 174.900 -0.006 0.000 1.390 273 G CA -0.350 44.787 45.100 0.062 0.000 0.850 273 G HN -0.653 7.581 8.290 0.047 0.084 0.557 274 K N 0.082 120.410 120.400 -0.121 0.000 2.214 274 K HA 0.022 nan 4.320 nan 0.000 0.201 274 K C -0.001 176.451 176.600 -0.247 0.000 1.049 274 K CA 0.376 56.502 56.287 -0.269 0.000 0.978 274 K CB 0.833 32.983 32.500 -0.584 0.000 0.842 274 K HN 0.233 8.425 8.250 -0.097 0.000 0.474 275 L N 0.099 121.152 121.223 -0.283 0.000 2.462 275 L HA -0.071 nan 4.340 nan 0.000 0.272 275 L C -0.157 176.662 176.870 -0.085 0.000 1.166 275 L CA 0.038 54.794 54.840 -0.140 0.000 0.880 275 L CB -0.130 41.889 42.059 -0.066 0.000 1.142 275 L HN -0.240 7.781 8.230 -0.349 0.000 0.473 276 R N 2.820 123.275 120.500 -0.075 0.000 2.484 276 R HA -0.152 nan 4.340 nan 0.000 0.293 276 R C 0.975 177.104 176.300 -0.284 0.000 1.023 276 R CA -0.733 55.268 56.100 -0.164 0.000 1.037 276 R CB -0.646 29.559 30.300 -0.159 0.000 0.951 276 R HN 0.037 8.530 8.270 -0.026 -0.238 0.418 277 L N 6.777 127.858 121.223 -0.237 0.000 2.012 277 L HA -0.270 nan 4.340 nan 0.000 0.210 277 L C 0.709 177.422 176.870 -0.261 0.000 1.073 277 L CA 3.710 58.434 54.840 -0.193 0.000 0.748 277 L CB 0.165 42.152 42.059 -0.119 0.000 0.891 277 L HN 0.492 8.616 8.230 -0.177 0.000 0.431 278 L N -5.014 115.957 121.223 -0.420 0.000 2.217 278 L HA -0.265 nan 4.340 nan 0.000 0.211 278 L C 0.073 176.816 176.870 -0.213 0.000 1.107 278 L CA 2.412 57.084 54.840 -0.279 0.000 0.783 278 L CB 0.306 42.261 42.059 -0.173 0.000 0.919 278 L HN 0.075 7.983 8.230 -0.538 0.000 0.442 279 Y N -10.847 109.458 120.300 0.008 0.000 2.738 279 Y HA 0.293 nan 4.550 nan 0.000 0.249 279 Y C -0.946 174.965 175.900 0.018 0.000 1.157 279 Y CA -2.553 55.554 58.100 0.012 0.000 1.189 279 Y CB -0.152 38.324 38.460 0.026 0.000 1.262 279 Y HN -0.811 6.740 8.280 -1.215 0.000 0.554 280 E N -0.285 119.903 120.200 -0.020 0.000 2.879 280 E HA 0.118 nan 4.350 nan 0.000 0.206 280 E C 1.331 177.931 176.600 -0.000 0.000 0.969 280 E CA 1.303 57.724 56.400 0.035 0.000 1.496 280 E CB 2.092 31.825 29.700 0.055 0.000 1.454 280 E HN -0.537 7.708 8.360 -0.191 0.000 0.750 281 C N 0.773 120.054 119.300 -0.032 0.000 2.505 281 C HA -0.066 nan 4.460 nan 0.000 0.279 281 C C 1.604 176.602 174.990 0.013 0.000 1.316 281 C CA 4.481 63.504 59.018 0.007 0.000 1.720 281 C CB -0.594 27.144 27.740 -0.004 0.000 2.050 281 C HN -0.073 8.101 8.230 -0.093 0.000 0.493 282 N N 0.182 118.873 118.700 -0.015 0.000 2.142 282 N HA -0.057 nan 4.740 nan 0.000 0.186 282 N C -1.211 174.300 175.510 0.001 0.000 1.023 282 N CA 4.482 57.535 53.050 0.005 0.000 0.852 282 N CB -1.482 37.000 38.487 -0.007 0.000 0.998 282 N HN -0.216 8.132 8.380 -0.053 0.000 0.424 283 P HA -0.237 nan 4.420 nan 0.000 0.215 283 P C 1.181 178.499 177.300 0.030 0.000 1.157 283 P CA 3.055 66.114 63.100 -0.069 0.000 0.868 283 P CB -0.203 31.428 31.700 -0.115 0.000 0.788 284 M N -3.955 115.673 119.600 0.046 0.000 2.159 284 M HA -0.261 nan 4.480 nan 0.000 0.263 284 M C 2.015 178.377 176.300 0.104 0.000 1.063 284 M CA 1.682 57.031 55.300 0.081 0.000 1.110 284 M CB -1.311 31.312 32.600 0.037 0.000 1.374 284 M HN -0.773 7.531 8.290 0.023 0.000 0.411 285 A N -0.529 122.349 122.820 0.097 0.000 1.930 285 A HA -0.235 nan 4.320 nan 0.000 0.217 285 A C 1.951 179.611 177.584 0.127 0.000 1.175 285 A CA 2.977 55.074 52.037 0.100 0.000 0.627 285 A CB -1.005 18.046 19.000 0.085 0.000 0.815 285 A HN 0.006 8.102 8.150 0.079 0.102 0.443 286 Y N -0.782 119.519 120.300 0.002 0.000 2.263 286 Y HA -0.391 nan 4.550 nan 0.000 0.292 286 Y C 1.844 177.742 175.900 -0.002 0.000 1.130 286 Y CA 4.087 62.184 58.100 -0.004 0.000 1.179 286 Y CB 0.506 38.950 38.460 -0.027 0.000 0.998 286 Y HN -0.168 8.248 8.280 0.227 0.000 0.532 287 V N 0.967 120.996 119.914 0.192 0.000 2.237 287 V HA -0.564 nan 4.120 nan 0.000 0.245 287 V C 2.102 178.216 176.094 0.033 0.000 1.046 287 V CA 4.849 67.211 62.300 0.102 0.000 1.007 287 V CB -0.602 31.303 31.823 0.138 0.000 0.638 287 V HN -0.135 8.098 8.190 0.206 0.080 0.445 288 M N -2.780 116.855 119.600 0.059 0.000 2.089 288 M HA -0.539 nan 4.480 nan 0.000 0.257 288 M C 2.420 178.716 176.300 -0.007 0.000 1.071 288 M CA 2.818 58.140 55.300 0.038 0.000 1.096 288 M CB -1.292 31.345 32.600 0.061 0.000 1.330 288 M HN 0.082 8.428 8.290 0.093 0.000 0.403 289 E N -1.370 118.807 120.200 -0.037 0.000 2.152 289 E HA -0.274 nan 4.350 nan 0.000 0.192 289 E C 2.877 179.400 176.600 -0.129 0.000 0.983 289 E CA 2.735 59.091 56.400 -0.073 0.000 0.818 289 E CB -0.158 29.497 29.700 -0.075 0.000 0.758 289 E HN -0.207 8.138 8.360 -0.023 0.000 0.467 290 K N -2.444 117.829 120.400 -0.212 0.000 2.555 290 K HA -0.106 nan 4.320 nan 0.000 0.193 290 K C -0.101 176.439 176.600 -0.100 0.000 1.032 290 K CA 0.293 56.455 56.287 -0.208 0.000 1.004 290 K CB -0.709 31.597 32.500 -0.323 0.000 0.804 290 K HN -0.190 7.912 8.250 -0.246 0.000 0.496 291 A N -4.548 118.232 122.820 -0.067 0.000 2.503 291 A HA 0.338 nan 4.320 nan 0.000 0.263 291 A C -0.305 177.262 177.584 -0.029 0.000 1.258 291 A CA -0.922 51.093 52.037 -0.038 0.000 0.936 291 A CB 0.079 19.066 19.000 -0.022 0.000 1.070 291 A HN -0.750 7.180 8.150 -0.069 0.179 0.522 292 G N -2.412 106.368 108.800 -0.034 0.000 2.148 292 G HA2 -0.420 nan 3.960 nan 0.000 0.254 292 G HA3 -0.420 nan 3.960 nan 0.000 0.254 292 G C -0.662 174.235 174.900 -0.006 0.000 0.981 292 G CA 0.312 45.400 45.100 -0.021 0.000 0.670 292 G HN 0.076 8.157 8.290 -0.051 0.179 0.528 293 G N -1.868 106.932 108.800 0.001 0.000 2.531 293 G HA2 0.861 nan 3.960 nan 0.000 0.313 293 G HA3 0.861 nan 3.960 nan 0.000 0.313 293 G C -1.504 173.407 174.900 0.019 0.000 1.238 293 G CA -1.869 43.243 45.100 0.020 0.000 0.994 293 G HN -0.211 8.019 8.290 -0.005 0.056 0.493 294 L N -1.231 120.010 121.223 0.031 0.000 2.346 294 L HA 0.286 nan 4.340 nan 0.000 0.274 294 L C -1.952 174.939 176.870 0.035 0.000 1.007 294 L CA -0.784 54.070 54.840 0.024 0.000 0.818 294 L CB 3.850 45.919 42.059 0.015 0.000 1.284 294 L HN 0.147 8.403 8.230 0.043 0.000 0.424 295 A N 1.731 124.567 122.820 0.028 0.000 2.375 295 A HA 0.654 nan 4.320 nan 0.000 0.291 295 A C -1.987 175.603 177.584 0.010 0.000 1.160 295 A CA -1.005 51.053 52.037 0.035 0.000 0.747 295 A CB 2.132 21.163 19.000 0.053 0.000 1.170 295 A HN 0.183 8.479 8.150 0.019 -0.135 0.458 296 T N 4.017 118.564 114.554 -0.011 0.000 2.858 296 T HA 0.691 nan 4.350 nan 0.000 0.285 296 T C -0.597 174.060 174.700 -0.071 0.000 1.052 296 T CA -1.776 60.294 62.100 -0.050 0.000 1.009 296 T CB 3.159 71.980 68.868 -0.079 0.000 1.241 296 T HN 0.428 8.666 8.240 -0.002 0.000 0.542 297 T N -1.150 113.333 114.554 -0.119 0.000 3.085 297 T HA 0.526 nan 4.350 nan 0.000 0.264 297 T C 0.972 175.499 174.700 -0.288 0.000 1.019 297 T CA -2.174 59.844 62.100 -0.138 0.000 0.910 297 T CB 0.888 69.695 68.868 -0.101 0.000 1.059 297 T HN 0.412 8.573 8.240 -0.132 0.000 0.542 298 G N 1.735 110.286 108.800 -0.415 0.000 2.317 298 G HA2 -0.364 nan 3.960 nan 0.000 0.227 298 G HA3 -0.364 nan 3.960 nan 0.000 0.227 298 G C -0.217 174.269 174.900 -0.691 0.000 1.042 298 G CA 1.223 45.759 45.100 -0.940 0.000 0.623 298 G HN -0.236 7.806 8.290 -0.286 0.076 0.509 299 K N 1.134 121.308 120.400 -0.377 0.000 2.218 299 K HA 0.108 nan 4.320 nan 0.000 0.214 299 K C -0.034 176.487 176.600 -0.131 0.000 1.033 299 K CA 0.885 57.049 56.287 -0.204 0.000 0.949 299 K CB 1.247 33.666 32.500 -0.135 0.000 0.993 299 K HN -0.325 7.626 8.250 -0.324 0.104 0.464 300 E N -0.843 119.295 120.200 -0.105 0.000 2.334 300 E HA 0.194 nan 4.350 nan 0.000 0.256 300 E C -1.964 174.602 176.600 -0.058 0.000 0.958 300 E CA -2.259 54.101 56.400 -0.066 0.000 0.821 300 E CB 2.142 31.817 29.700 -0.043 0.000 1.269 300 E HN -0.509 7.784 8.360 -0.111 0.000 0.413 301 A N -1.934 120.867 122.820 -0.033 0.000 2.425 301 A HA 0.050 nan 4.320 nan 0.000 0.249 301 A C 0.897 178.477 177.584 -0.007 0.000 1.084 301 A CA 0.126 52.153 52.037 -0.016 0.000 0.781 301 A CB 0.671 19.670 19.000 -0.003 0.000 1.019 301 A HN 0.177 8.311 8.150 -0.027 0.000 0.490 302 V N 2.250 122.166 119.914 0.003 0.000 2.427 302 V HA -0.318 nan 4.120 nan 0.000 0.248 302 V C 2.048 178.159 176.094 0.029 0.000 1.051 302 V CA 3.983 66.290 62.300 0.012 0.000 1.048 302 V CB -0.387 31.450 31.823 0.022 0.000 0.666 302 V HN -0.017 8.176 8.190 0.005 0.000 0.456 303 L N -3.285 117.965 121.223 0.046 0.000 2.353 303 L HA -0.328 nan 4.340 nan 0.000 0.220 303 L C 0.753 177.660 176.870 0.062 0.000 1.133 303 L CA 2.605 57.488 54.840 0.072 0.000 0.798 303 L CB -0.688 41.426 42.059 0.091 0.000 0.922 303 L HN 0.007 8.261 8.230 0.041 0.000 0.445 304 D N -3.439 116.982 120.400 0.036 0.000 2.379 304 D HA 0.019 nan 4.640 nan 0.000 0.208 304 D C -0.071 176.237 176.300 0.013 0.000 1.065 304 D CA 0.477 54.492 54.000 0.026 0.000 0.848 304 D CB 0.958 41.767 40.800 0.016 0.000 0.949 304 D HN -0.774 7.572 8.370 0.026 0.040 0.509 305 I N 1.719 122.294 120.570 0.009 0.000 2.668 305 I HA -0.293 nan 4.170 nan 0.000 0.285 305 I C -0.850 175.267 176.117 -0.001 0.000 1.168 305 I CA 0.924 62.223 61.300 -0.002 0.000 1.424 305 I CB 0.240 38.236 38.000 -0.007 0.000 1.377 305 I HN -0.873 7.345 8.210 0.012 0.000 0.560 306 V N 7.848 127.757 119.914 -0.009 0.000 2.408 306 V HA 0.112 nan 4.120 nan 0.000 0.267 306 V C -1.329 174.751 176.094 -0.023 0.000 1.047 306 V CA -2.710 59.579 62.300 -0.017 0.000 0.937 306 V CB -0.217 31.595 31.823 -0.019 0.000 0.999 306 V HN 0.222 8.406 8.190 -0.010 0.000 0.472 307 P HA 0.358 nan 4.420 nan 0.000 0.274 307 P C -0.977 176.302 177.300 -0.035 0.000 1.231 307 P CA -0.560 62.520 63.100 -0.034 0.000 0.790 307 P CB 1.179 32.856 31.700 -0.039 0.000 0.951 308 T N -1.885 112.650 114.554 -0.030 0.000 3.028 308 T HA 0.134 nan 4.350 nan 0.000 0.250 308 T C -0.671 174.015 174.700 -0.023 0.000 0.979 308 T CA -0.095 61.991 62.100 -0.025 0.000 1.004 308 T CB 1.193 70.051 68.868 -0.016 0.000 1.120 308 T HN 0.055 8.523 8.240 -0.030 -0.245 0.482 309 D N 1.857 122.243 120.400 -0.024 0.000 2.252 309 D HA 0.254 nan 4.640 nan 0.000 0.245 309 D C 1.073 177.333 176.300 -0.066 0.000 1.009 309 D CA -1.795 52.192 54.000 -0.022 0.000 0.870 309 D CB 2.406 43.215 40.800 0.015 0.000 1.251 309 D HN -0.560 7.796 8.370 -0.023 0.000 0.460 310 I N -2.178 118.315 120.570 -0.128 0.000 2.493 310 I HA -0.153 nan 4.170 nan 0.000 0.254 310 I C -0.181 175.726 176.117 -0.350 0.000 1.160 310 I CA 2.058 63.210 61.300 -0.246 0.000 1.445 310 I CB 0.127 37.925 38.000 -0.336 0.000 1.086 310 I HN 0.224 8.373 8.210 -0.101 0.000 0.433 311 H N -2.151 116.958 119.070 0.065 0.000 2.568 311 H HA 0.224 nan 4.556 nan 0.000 0.302 311 H C -0.894 174.437 175.328 0.005 0.000 1.065 311 H CA -1.700 54.395 56.048 0.079 0.000 1.140 311 H CB -1.296 28.521 29.762 0.092 0.000 1.474 311 H HN -0.543 7.625 8.280 -0.141 0.027 0.545 312 Q N 1.006 120.805 119.800 -0.003 0.000 2.332 312 Q HA -0.081 nan 4.340 nan 0.000 0.263 312 Q C -1.330 174.643 176.000 -0.045 0.000 0.979 312 Q CA 0.291 56.086 55.803 -0.015 0.000 0.885 312 Q CB 1.070 29.788 28.738 -0.032 0.000 1.218 312 Q HN -0.455 7.611 8.270 -0.057 0.169 0.405 313 R N 2.486 122.971 120.500 -0.025 0.000 2.607 313 R HA 0.657 nan 4.340 nan 0.000 0.261 313 R C -1.576 174.704 176.300 -0.034 0.000 1.051 313 R CA -1.219 54.859 56.100 -0.038 0.000 1.110 313 R CB 2.110 32.397 30.300 -0.023 0.000 1.158 313 R HN 0.214 8.480 8.270 -0.008 0.000 0.543 314 A N -1.198 121.603 122.820 -0.032 0.000 2.577 314 A HA 0.285 nan 4.320 nan 0.000 0.297 314 A C -3.518 174.069 177.584 0.004 0.000 1.060 314 A CA -1.970 50.056 52.037 -0.018 0.000 0.697 314 A CB 1.626 20.611 19.000 -0.025 0.000 1.281 314 A HN -0.119 8.007 8.150 -0.040 0.000 0.402 315 P HA 0.163 nan 4.420 nan 0.000 0.272 315 P C -1.744 175.576 177.300 0.034 0.000 1.223 315 P CA -0.270 62.856 63.100 0.044 0.000 0.784 315 P CB 0.587 32.294 31.700 0.012 0.000 0.923 316 I N 1.591 122.203 120.570 0.070 0.000 2.644 316 I HA 0.292 nan 4.170 nan 0.000 0.291 316 I C -2.290 173.853 176.117 0.044 0.000 1.180 316 I CA -0.662 60.681 61.300 0.071 0.000 1.040 316 I CB 3.980 42.060 38.000 0.134 0.000 1.255 316 I HN 0.205 8.479 8.210 0.107 0.000 0.422 317 I N 8.126 128.707 120.570 0.018 0.000 2.478 317 I HA 0.751 nan 4.170 nan 0.000 0.287 317 I C -2.173 173.975 176.117 0.052 0.000 1.042 317 I CA -0.933 60.364 61.300 -0.005 0.000 1.067 317 I CB 2.494 40.456 38.000 -0.063 0.000 1.233 317 I HN 0.205 8.423 8.210 0.013 0.000 0.431 318 L N 2.346 123.642 121.223 0.122 0.000 2.403 318 L HA 0.971 nan 4.340 nan 0.000 0.253 318 L C -1.314 175.654 176.870 0.163 0.000 1.045 318 L CA -1.852 53.075 54.840 0.145 0.000 0.845 318 L CB 3.143 45.319 42.059 0.194 0.000 1.447 318 L HN 0.767 9.080 8.230 0.139 0.000 0.411 319 G N -2.862 106.017 108.800 0.131 0.000 2.293 319 G HA2 -0.157 nan 3.960 nan 0.000 0.282 319 G HA3 -0.157 nan 3.960 nan 0.000 0.282 319 G C -1.606 173.354 174.900 0.101 0.000 1.299 319 G CA -0.303 44.878 45.100 0.135 0.000 1.018 319 G HN -0.519 7.834 8.290 0.105 0.000 0.478 320 S N 2.112 117.878 115.700 0.111 0.000 2.573 320 S HA -0.059 nan 4.470 nan 0.000 0.297 320 S C -0.590 174.057 174.600 0.079 0.000 1.280 320 S CA -0.247 58.006 58.200 0.088 0.000 1.061 320 S CB -0.039 63.225 63.200 0.105 0.000 0.812 320 S HN -0.296 8.097 8.310 0.138 0.000 0.500 321 P HA -0.154 nan 4.420 nan 0.000 0.216 321 P C 1.231 178.562 177.300 0.053 0.000 1.153 321 P CA 2.588 65.714 63.100 0.043 0.000 0.848 321 P CB 0.280 31.997 31.700 0.027 0.000 0.787 322 E N -2.722 117.517 120.200 0.065 0.000 2.409 322 E HA -0.254 nan 4.350 nan 0.000 0.198 322 E C 2.362 179.031 176.600 0.115 0.000 1.024 322 E CA 2.497 58.945 56.400 0.079 0.000 0.861 322 E CB -0.568 29.180 29.700 0.079 0.000 0.788 322 E HN 0.068 8.465 8.360 0.061 0.000 0.521 323 D N 0.147 120.630 120.400 0.138 0.000 2.262 323 D HA 0.003 nan 4.640 nan 0.000 0.212 323 D C 2.057 178.412 176.300 0.092 0.000 0.964 323 D CA 3.252 57.369 54.000 0.195 0.000 0.875 323 D CB 0.845 41.808 40.800 0.272 0.000 0.996 323 D HN -0.442 7.826 8.370 0.121 0.175 0.497 324 V N 1.023 120.964 119.914 0.047 0.000 2.343 324 V HA -0.401 nan 4.120 nan 0.000 0.247 324 V C 2.130 178.204 176.094 -0.034 0.000 1.051 324 V CA 4.750 67.037 62.300 -0.022 0.000 1.036 324 V CB -0.823 31.001 31.823 0.002 0.000 0.654 324 V HN 0.143 8.375 8.190 0.070 0.000 0.451 325 T N 0.923 115.482 114.554 0.009 0.000 2.635 325 T HA -0.445 nan 4.350 nan 0.000 0.267 325 T C 1.327 176.039 174.700 0.020 0.000 1.040 325 T CA 5.187 67.296 62.100 0.016 0.000 1.156 325 T CB -0.469 68.418 68.868 0.031 0.000 0.863 325 T HN -0.155 8.102 8.240 0.028 0.000 0.430 326 E N 0.885 121.116 120.200 0.052 0.000 2.118 326 E HA -0.302 nan 4.350 nan 0.000 0.195 326 E C 1.782 178.404 176.600 0.038 0.000 0.992 326 E CA 2.702 59.159 56.400 0.095 0.000 0.804 326 E CB -0.111 29.718 29.700 0.215 0.000 0.741 326 E HN -0.681 7.723 8.360 0.073 0.000 0.458 327 L N -1.350 119.760 121.223 -0.188 0.000 2.240 327 L HA -0.130 nan 4.340 nan 0.000 0.211 327 L C 1.462 178.325 176.870 -0.013 0.000 1.106 327 L CA 2.168 56.809 54.840 -0.332 0.000 0.793 327 L CB 0.166 41.755 42.059 -0.784 0.000 0.927 327 L HN -0.712 7.309 8.230 -0.213 0.081 0.446 328 L N -1.595 119.634 121.223 0.011 0.000 2.201 328 L HA -0.449 nan 4.340 nan 0.000 0.212 328 L C 2.290 179.209 176.870 0.082 0.000 1.105 328 L CA 3.245 58.126 54.840 0.068 0.000 0.775 328 L CB -0.602 41.461 42.059 0.007 0.000 0.913 328 L HN 0.117 8.226 8.230 -0.034 0.101 0.440 329 E N -2.103 118.121 120.200 0.041 0.000 2.435 329 E HA -0.176 nan 4.350 nan 0.000 0.195 329 E C 2.063 178.662 176.600 -0.001 0.000 1.029 329 E CA 2.208 58.621 56.400 0.022 0.000 0.865 329 E CB -0.168 29.541 29.700 0.015 0.000 0.833 329 E HN -0.391 7.962 8.360 0.028 0.025 0.510 330 I N -0.672 119.901 120.570 0.005 0.000 3.427 330 I HA -0.240 nan 4.170 nan 0.000 0.288 330 I C 1.291 177.367 176.117 -0.068 0.000 1.249 330 I CA 1.908 63.178 61.300 -0.050 0.000 1.421 330 I CB 0.341 38.332 38.000 -0.015 0.000 1.086 330 I HN -0.708 7.360 8.210 0.028 0.159 0.448 331 Y N -0.093 120.202 120.300 -0.008 0.000 2.286 331 Y HA -0.316 nan 4.550 nan 0.000 0.293 331 Y C 2.546 178.433 175.900 -0.021 0.000 1.124 331 Y CA 3.759 61.864 58.100 0.010 0.000 1.178 331 Y CB -0.055 38.392 38.460 -0.022 0.000 1.010 331 Y HN -0.639 7.606 8.280 0.177 0.141 0.536 332 Q N -1.947 117.916 119.800 0.104 0.000 2.170 332 Q HA -0.275 nan 4.340 nan 0.000 0.203 332 Q C 1.221 177.197 176.000 -0.041 0.000 0.976 332 Q CA 2.212 58.033 55.803 0.029 0.000 0.858 332 Q CB -0.465 28.279 28.738 0.010 0.000 0.907 332 Q HN -0.388 7.947 8.270 0.108 0.000 0.433 333 K N -2.915 117.405 120.400 -0.133 0.000 2.155 333 K HA -0.172 nan 4.320 nan 0.000 0.203 333 K C 0.900 177.275 176.600 -0.374 0.000 1.052 333 K CA 1.317 57.436 56.287 -0.280 0.000 0.948 333 K CB 0.364 32.634 32.500 -0.383 0.000 0.728 333 K HN -0.625 7.527 8.250 -0.117 0.027 0.448 334 H N 0.122 119.183 119.070 -0.014 0.000 2.556 334 H HA 0.131 nan 4.556 nan 0.000 0.240 334 H C -1.710 173.632 175.328 0.024 0.000 1.543 334 H CA -0.964 55.075 56.048 -0.015 0.000 1.287 334 H CB -1.271 28.454 29.762 -0.061 0.000 1.529 334 H HN -0.645 7.417 8.280 -0.202 0.097 0.553 335 A N 0.000 122.868 122.820 0.079 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.079 52.037 0.070 0.000 0.836 335 A CB 0.000 19.047 19.000 0.078 0.000 0.831 335 A HN 0.000 8.173 8.150 0.039 0.000 0.486