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 1b8u_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTPMRVAVTG AAGQICYSLL FRIANGDMLG KDQPVILQLL EIPNEKAQKA DATA SEQUENCE LQGVMMEIDD CAFPLLAGMT AHADPMTAFK DADVALLVGA RPRGPGMERK DATA SEQUENCE DLLEANAQIF TVQGKAIDAV ASRNIKVLVV GNPANTNAYI AMKSAPSLPA DATA SEQUENCE KNFTAMLRLD HNRALSQIAA KTGKPVSSIE KLFVWGNHSP TMYADYRYAQ DATA SEQUENCE IDGASVKDMI NDDAWNRDTF LPTVGKRGAA IIDARGVSSA ASAANAAIDH DATA SEQUENCE IHDWVLGTAG KWTTMGIPSD GSYGIPEGVI FGFPVTTENG EYKIVQGLSI DATA SEQUENCE DAFSQERINV TLNELLEEQN GVQHLLG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 4 T N 3.903 118.446 114.554 -0.019 0.000 2.656 4 T HA 0.045 4.395 4.350 0.000 0.000 0.263 4 T C -2.131 172.554 174.700 -0.025 0.000 1.017 4 T CA -0.027 62.060 62.100 -0.021 0.000 1.216 4 T CB -0.318 68.536 68.868 -0.025 0.000 0.989 4 T HN 0.271 nan 8.240 nan 0.000 0.507 5 P HA 0.174 nan 4.420 nan 0.000 0.275 5 P C -0.300 176.982 177.300 -0.030 0.000 1.227 5 P CA -0.327 62.758 63.100 -0.025 0.000 0.781 5 P CB 0.664 32.354 31.700 -0.018 0.000 0.906 6 M N 2.835 122.412 119.600 -0.038 0.000 2.342 6 M HA 0.313 4.793 4.480 0.000 0.000 0.332 6 M C 0.943 177.221 176.300 -0.037 0.000 1.166 6 M CA -0.266 55.007 55.300 -0.045 0.000 1.086 6 M CB 1.000 33.564 32.600 -0.060 0.000 1.541 6 M HN 0.126 nan 8.290 nan 0.000 0.462 7 R N 1.346 121.825 120.500 -0.035 0.000 2.215 7 R HA 0.447 4.787 4.340 0.000 0.000 0.337 7 R C -1.335 174.951 176.300 -0.023 0.000 1.010 7 R CA -0.538 55.549 56.100 -0.023 0.000 0.871 7 R CB 0.460 30.752 30.300 -0.014 0.000 1.134 7 R HN 0.403 nan 8.270 nan 0.000 0.477 8 V N 3.087 122.989 119.914 -0.020 0.000 2.333 8 V HA 0.324 4.444 4.120 0.000 0.000 0.274 8 V C 0.362 176.460 176.094 0.006 0.000 1.028 8 V CA -0.663 61.629 62.300 -0.013 0.000 0.851 8 V CB 1.171 32.980 31.823 -0.023 0.000 1.000 8 V HN 0.841 nan 8.190 nan 0.000 0.456 9 A N 5.589 128.432 122.820 0.039 0.000 2.289 9 A HA 0.768 5.088 4.320 0.000 0.000 0.298 9 A C -0.495 177.141 177.584 0.087 0.000 1.208 9 A CA -0.349 51.725 52.037 0.062 0.000 0.845 9 A CB 0.860 19.972 19.000 0.188 0.000 1.125 9 A HN 0.651 nan 8.150 nan 0.000 0.517 10 V N 2.757 122.698 119.914 0.046 0.000 2.588 10 V HA 0.421 4.541 4.120 0.000 0.000 0.304 10 V C 0.293 176.414 176.094 0.044 0.000 1.042 10 V CA -0.464 61.871 62.300 0.059 0.000 0.877 10 V CB 2.009 33.853 31.823 0.035 0.000 0.996 10 V HN 0.970 nan 8.190 nan 0.000 0.425 11 T N 2.544 117.142 114.554 0.073 0.000 2.899 11 T HA 0.517 4.867 4.350 0.000 0.000 0.284 11 T C 1.088 175.818 174.700 0.050 0.000 1.004 11 T CA 0.729 62.858 62.100 0.049 0.000 1.043 11 T CB 1.278 70.195 68.868 0.081 0.000 1.013 11 T HN 1.504 nan 8.240 nan 0.000 0.518 12 G N 0.937 109.757 108.800 0.034 0.000 2.203 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 12 G C 1.167 176.103 174.900 0.060 0.000 1.012 12 G CA 0.539 45.667 45.100 0.047 0.000 0.749 12 G HN 1.098 nan 8.290 nan 0.000 0.512 13 A N -0.375 122.476 122.820 0.052 0.000 2.009 13 A HA 0.130 4.450 4.320 0.000 0.000 0.222 13 A C 2.681 180.321 177.584 0.093 0.000 1.175 13 A CA 2.465 54.540 52.037 0.064 0.000 0.651 13 A CB -0.551 18.473 19.000 0.040 0.000 0.815 13 A HN 1.924 nan 8.150 nan 0.000 0.459 14 A N -0.834 122.033 122.820 0.079 0.000 2.238 14 A HA 0.466 4.786 4.320 0.000 0.000 0.208 14 A C 1.374 179.015 177.584 0.094 0.000 1.177 14 A CA 0.813 52.905 52.037 0.092 0.000 0.804 14 A CB -0.776 18.259 19.000 0.059 0.000 0.823 14 A HN 0.737 nan 8.150 nan 0.000 0.482 15 G N -1.985 106.872 108.800 0.095 0.000 2.563 15 G HA2 0.357 4.317 3.960 0.000 0.000 0.283 15 G HA3 0.357 4.317 3.960 0.000 0.000 0.283 15 G C 0.567 175.539 174.900 0.119 0.000 1.309 15 G CA -0.232 44.919 45.100 0.086 0.000 1.022 15 G HN 0.118 nan 8.290 nan 0.000 0.501 16 Q N -0.686 119.170 119.800 0.092 0.000 2.020 16 Q HA -0.052 4.289 4.340 0.000 0.000 0.202 16 Q C 2.724 178.817 176.000 0.155 0.000 0.982 16 Q CA 1.051 56.920 55.803 0.111 0.000 0.838 16 Q CB -0.560 28.218 28.738 0.067 0.000 0.899 16 Q HN 0.646 nan 8.270 nan 0.000 0.423 17 I N 0.183 120.824 120.570 0.118 0.000 2.151 17 I HA -0.372 3.798 4.170 0.000 0.000 0.243 17 I C 2.404 178.605 176.117 0.140 0.000 1.080 17 I CA 1.121 62.489 61.300 0.112 0.000 1.339 17 I CB -0.349 37.701 38.000 0.082 0.000 1.039 17 I HN 0.205 nan 8.210 nan 0.000 0.409 18 C N -0.424 118.966 119.300 0.151 0.000 2.425 18 C HA -0.220 4.240 4.460 0.000 0.000 0.277 18 C C 2.761 177.899 174.990 0.248 0.000 1.280 18 C CA 0.478 59.593 59.018 0.161 0.000 1.744 18 C CB -1.076 26.744 27.740 0.133 0.000 1.989 18 C HN 0.509 nan 8.230 nan 0.000 0.491 19 Y N 1.466 121.871 120.300 0.175 0.000 2.315 19 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 19 Y C 2.525 178.581 175.900 0.259 0.000 1.154 19 Y CA 1.902 60.160 58.100 0.265 0.000 1.229 19 Y CB -0.107 38.444 38.460 0.152 0.000 0.980 19 Y HN 0.286 nan 8.280 nan 0.000 0.540 20 S N -0.927 114.898 115.700 0.208 0.000 2.456 20 S HA -0.023 4.448 4.470 0.000 0.000 0.224 20 S C 1.688 176.367 174.600 0.130 0.000 1.035 20 S CA 0.567 58.832 58.200 0.108 0.000 0.940 20 S CB -0.258 63.005 63.200 0.105 0.000 0.799 20 S HN 0.348 nan 8.310 nan 0.000 0.508 21 L N 2.476 123.782 121.223 0.138 0.000 2.023 21 L HA 0.127 4.467 4.340 0.000 0.000 0.205 21 L C 1.889 178.808 176.870 0.082 0.000 1.073 21 L CA 1.625 56.525 54.840 0.099 0.000 0.745 21 L CB -0.823 41.286 42.059 0.082 0.000 0.900 21 L HN 0.252 nan 8.230 nan 0.000 0.435 22 L N -1.423 119.851 121.223 0.085 0.000 2.043 22 L HA -0.257 4.083 4.340 0.000 0.000 0.212 22 L C 2.428 179.206 176.870 -0.153 0.000 1.075 22 L CA 1.429 56.235 54.840 -0.057 0.000 0.752 22 L CB -0.801 41.164 42.059 -0.157 0.000 0.891 22 L HN 0.208 nan 8.230 nan 0.000 0.432 23 F N -0.274 119.618 119.950 -0.097 0.000 2.407 23 F HA -0.057 4.469 4.527 -0.000 0.000 0.299 23 F C 2.573 178.196 175.800 -0.295 0.000 1.097 23 F CA 0.813 58.757 58.000 -0.094 0.000 1.422 23 F CB -0.406 38.647 39.000 0.089 0.000 1.067 23 F HN -0.093 nan 8.300 nan 0.000 0.539 24 R N -0.240 120.261 120.500 0.003 0.000 2.210 24 R HA 0.120 4.461 4.340 0.000 0.000 0.203 24 R C 2.055 178.277 176.300 -0.131 0.000 1.010 24 R CA 0.564 56.630 56.100 -0.057 0.000 1.008 24 R CB -0.128 30.182 30.300 0.017 0.000 0.923 24 R HN 0.312 nan 8.270 nan 0.000 0.469 25 I N 0.485 120.971 120.570 -0.140 0.000 2.193 25 I HA -0.173 3.997 4.170 0.000 0.000 0.240 25 I C 2.520 178.491 176.117 -0.243 0.000 1.084 25 I CA 1.111 62.331 61.300 -0.133 0.000 1.365 25 I CB -0.389 37.554 38.000 -0.095 0.000 1.064 25 I HN 0.121 nan 8.210 nan 0.000 0.410 26 A N 0.553 123.124 122.820 -0.415 0.000 1.978 26 A HA -0.264 4.056 4.320 0.000 0.000 0.220 26 A C 2.101 179.223 177.584 -0.770 0.000 1.170 26 A CA 1.958 53.638 52.037 -0.596 0.000 0.636 26 A CB -0.996 17.539 19.000 -0.776 0.000 0.810 26 A HN 0.535 nan 8.150 nan 0.000 0.448 27 N N -0.954 117.194 118.700 -0.920 0.000 2.512 27 N HA 0.006 4.746 4.740 0.000 0.000 0.183 27 N C 1.077 176.494 175.510 -0.156 0.000 1.073 27 N CA 0.964 53.726 53.050 -0.481 0.000 0.911 27 N CB -0.030 38.306 38.487 -0.252 0.000 0.964 27 N HN 0.585 nan 8.380 nan 0.000 0.447 28 G N 0.850 109.558 108.800 -0.153 0.000 2.144 28 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 28 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 28 G C 0.330 175.232 174.900 0.002 0.000 0.988 28 G CA 0.288 45.354 45.100 -0.056 0.000 0.659 28 G HN 0.352 nan 8.290 nan 0.000 0.522 29 D N -0.348 120.053 120.400 0.001 0.000 2.219 29 D HA 0.031 4.671 4.640 0.000 0.000 0.205 29 D C 2.238 178.624 176.300 0.143 0.000 0.970 29 D CA 1.206 55.241 54.000 0.058 0.000 0.851 29 D CB -0.057 40.758 40.800 0.025 0.000 0.943 29 D HN 0.568 nan 8.370 nan 0.000 0.488 30 M N -0.657 119.001 119.600 0.098 0.000 2.486 30 M HA 0.085 4.565 4.480 0.000 0.000 0.264 30 M C 0.614 176.967 176.300 0.089 0.000 1.125 30 M CA 0.876 56.256 55.300 0.135 0.000 1.144 30 M CB 0.532 33.173 32.600 0.070 0.000 1.353 30 M HN -0.101 nan 8.290 nan 0.000 0.466 31 L N 0.083 121.317 121.223 0.018 0.000 3.298 31 L HA 0.470 4.810 4.340 0.000 0.000 0.296 31 L C 0.116 176.944 176.870 -0.070 0.000 1.237 31 L CA -0.237 54.568 54.840 -0.059 0.000 1.038 31 L CB 0.969 42.993 42.059 -0.059 0.000 1.423 31 L HN 0.394 nan 8.230 nan 0.000 0.605 32 G N 0.263 109.051 108.800 -0.020 0.000 2.617 32 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 32 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 32 G C 0.037 174.940 174.900 0.006 0.000 1.214 32 G CA -0.788 44.307 45.100 -0.009 0.000 0.796 32 G HN -0.080 nan 8.290 nan 0.000 0.654 33 K N 0.207 120.619 120.400 0.019 0.000 2.366 33 K HA 0.020 4.340 4.320 0.000 0.000 0.198 33 K C 1.625 178.231 176.600 0.010 0.000 1.044 33 K CA 1.524 57.822 56.287 0.019 0.000 0.973 33 K CB 0.089 32.608 32.500 0.031 0.000 0.767 33 K HN 0.758 nan 8.250 nan 0.000 0.475 34 D N -0.280 120.121 120.400 0.002 0.000 2.368 34 D HA -0.036 4.605 4.640 0.000 0.000 0.218 34 D C 0.094 176.387 176.300 -0.011 0.000 1.112 34 D CA -0.097 53.902 54.000 -0.002 0.000 0.834 34 D CB 0.062 40.860 40.800 -0.003 0.000 0.953 34 D HN -0.142 nan 8.370 nan 0.000 0.505 35 Q N 1.370 121.160 119.800 -0.017 0.000 2.381 35 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 35 Q C -2.817 173.168 176.000 -0.026 0.000 1.030 35 Q CA -2.103 53.685 55.803 -0.026 0.000 0.772 35 Q CB 2.001 30.715 28.738 -0.038 0.000 1.232 35 Q HN -0.102 nan 8.270 nan 0.000 0.476 36 P HA 0.162 nan 4.420 nan 0.000 0.272 36 P C -1.209 176.074 177.300 -0.029 0.000 1.230 36 P CA -0.391 62.698 63.100 -0.019 0.000 0.788 36 P CB 0.877 32.571 31.700 -0.010 0.000 0.949 37 V N -0.691 119.203 119.914 -0.032 0.000 2.876 37 V HA 0.588 4.709 4.120 0.000 0.000 0.312 37 V C -0.649 175.427 176.094 -0.029 0.000 1.085 37 V CA -0.816 61.461 62.300 -0.038 0.000 0.945 37 V CB 2.185 33.975 31.823 -0.056 0.000 1.017 37 V HN 0.294 nan 8.190 nan 0.000 0.428 38 I N 4.238 124.794 120.570 -0.024 0.000 2.354 38 I HA 0.415 4.585 4.170 0.000 0.000 0.286 38 I C -0.519 175.590 176.117 -0.013 0.000 1.007 38 I CA -0.394 60.898 61.300 -0.013 0.000 1.167 38 I CB 1.567 39.565 38.000 -0.004 0.000 1.320 38 I HN 0.478 nan 8.210 nan 0.000 0.458 39 L N 6.856 128.070 121.223 -0.015 0.000 2.326 39 L HA 0.359 4.700 4.340 0.000 0.000 0.278 39 L C -0.068 176.815 176.870 0.021 0.000 1.092 39 L CA -0.323 54.509 54.840 -0.013 0.000 0.810 39 L CB 0.687 42.724 42.059 -0.037 0.000 1.153 39 L HN 0.554 nan 8.230 nan 0.000 0.439 40 Q N 4.721 124.535 119.800 0.023 0.000 2.464 40 Q HA 0.452 4.792 4.340 0.000 0.000 0.256 40 Q C -1.237 174.776 176.000 0.022 0.000 1.020 40 Q CA -0.298 55.542 55.803 0.062 0.000 0.716 40 Q CB 1.785 30.485 28.738 -0.063 0.000 1.230 40 Q HN 0.529 nan 8.270 nan 0.000 0.494 41 L N 2.613 123.907 121.223 0.118 0.000 2.349 41 L HA 0.488 4.828 4.340 0.000 0.000 0.275 41 L C -0.523 176.393 176.870 0.076 0.000 1.115 41 L CA -0.758 54.122 54.840 0.065 0.000 0.820 41 L CB 0.424 42.508 42.059 0.041 0.000 1.135 41 L HN 0.364 nan 8.230 nan 0.000 0.445 42 L N 3.086 124.297 121.223 -0.020 0.000 2.381 42 L HA 0.616 4.956 4.340 0.000 0.000 0.274 42 L C -0.601 176.252 176.870 -0.029 0.000 0.988 42 L CA 0.101 54.906 54.840 -0.059 0.000 0.824 42 L CB 1.571 43.502 42.059 -0.213 0.000 1.263 42 L HN 0.503 nan 8.230 nan 0.000 0.410 43 E N 3.085 123.275 120.200 -0.018 0.000 2.433 43 E HA 0.466 4.816 4.350 0.000 0.000 0.273 43 E C -0.837 175.754 176.600 -0.015 0.000 0.950 43 E CA -0.738 55.658 56.400 -0.007 0.000 0.796 43 E CB 2.184 31.888 29.700 0.007 0.000 1.330 43 E HN 0.706 nan 8.360 nan 0.000 0.455 44 I N -0.508 120.057 120.570 -0.008 0.000 2.892 44 I HA 0.177 4.347 4.170 0.000 0.000 0.287 44 I C -1.343 174.769 176.117 -0.009 0.000 1.205 44 I CA -1.247 60.047 61.300 -0.010 0.000 1.409 44 I CB 0.314 38.312 38.000 -0.002 0.000 1.367 44 I HN 0.211 nan 8.210 nan 0.000 0.597 45 P HA -0.082 nan 4.420 nan 0.000 0.239 45 P C -0.194 177.103 177.300 -0.006 0.000 1.184 45 P CA 0.607 63.701 63.100 -0.010 0.000 0.760 45 P CB -0.176 31.518 31.700 -0.010 0.000 0.884 46 N N 1.496 120.194 118.700 -0.003 0.000 2.454 46 N HA -0.054 4.686 4.740 0.000 0.000 0.254 46 N C 1.512 177.021 175.510 -0.001 0.000 1.228 46 N CA 0.172 53.221 53.050 -0.001 0.000 0.900 46 N CB 0.783 39.272 38.487 0.002 0.000 1.089 46 N HN 0.309 nan 8.380 nan 0.000 0.449 47 E N 2.491 122.690 120.200 -0.001 0.000 2.118 47 E HA -0.269 4.081 4.350 0.000 0.000 0.195 47 E C 1.570 178.170 176.600 0.001 0.000 0.992 47 E CA 1.327 57.726 56.400 -0.002 0.000 0.804 47 E CB 0.010 29.709 29.700 -0.002 0.000 0.741 47 E HN 0.534 nan 8.360 nan 0.000 0.458 48 K N 0.413 120.815 120.400 0.003 0.000 2.148 48 K HA -0.062 4.258 4.320 0.000 0.000 0.204 48 K C 2.069 178.673 176.600 0.007 0.000 1.050 48 K CA 1.063 57.353 56.287 0.004 0.000 0.942 48 K CB -0.154 32.348 32.500 0.004 0.000 0.724 48 K HN 0.248 nan 8.250 nan 0.000 0.446 49 A N 0.763 123.587 122.820 0.007 0.000 1.854 49 A HA -0.113 4.207 4.320 0.000 0.000 0.214 49 A C 2.031 179.622 177.584 0.012 0.000 1.192 49 A CA 0.926 52.970 52.037 0.011 0.000 0.611 49 A CB -0.398 18.607 19.000 0.009 0.000 0.832 49 A HN 0.287 nan 8.150 nan 0.000 0.442 50 Q N 0.122 119.925 119.800 0.005 0.000 2.124 50 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 50 Q C 1.946 177.949 176.000 0.004 0.000 0.977 50 Q CA 1.459 57.263 55.803 0.001 0.000 0.850 50 Q CB -0.331 28.402 28.738 -0.008 0.000 0.901 50 Q HN 0.672 nan 8.270 nan 0.000 0.429 51 K N 0.429 120.833 120.400 0.006 0.000 2.002 51 K HA -0.097 4.223 4.320 0.000 0.000 0.209 51 K C 2.113 178.724 176.600 0.019 0.000 1.048 51 K CA 1.217 57.509 56.287 0.009 0.000 0.930 51 K CB -0.159 32.345 32.500 0.007 0.000 0.714 51 K HN 0.141 nan 8.250 nan 0.000 0.438 52 A N 1.361 124.194 122.820 0.022 0.000 1.908 52 A HA -0.173 4.147 4.320 0.000 0.000 0.218 52 A C 2.022 179.637 177.584 0.052 0.000 1.181 52 A CA 1.264 53.322 52.037 0.035 0.000 0.627 52 A CB -0.533 18.484 19.000 0.028 0.000 0.818 52 A HN 0.282 nan 8.150 nan 0.000 0.445 53 L N -0.721 120.526 121.223 0.041 0.000 2.191 53 L HA -0.128 4.213 4.340 0.000 0.000 0.212 53 L C 2.250 179.140 176.870 0.033 0.000 1.103 53 L CA 2.434 57.299 54.840 0.042 0.000 0.769 53 L CB -0.700 41.374 42.059 0.024 0.000 0.908 53 L HN 0.459 nan 8.230 nan 0.000 0.438 54 Q N -0.348 119.466 119.800 0.024 0.000 2.049 54 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 54 Q C 2.164 178.186 176.000 0.036 0.000 0.971 54 Q CA 1.851 57.664 55.803 0.017 0.000 0.833 54 Q CB -0.887 27.856 28.738 0.008 0.000 0.896 54 Q HN 0.468 nan 8.270 nan 0.000 0.434 55 G N -0.378 108.455 108.800 0.054 0.000 2.440 55 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 55 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 55 G C 1.422 176.398 174.900 0.127 0.000 1.154 55 G CA 1.134 46.282 45.100 0.080 0.000 0.767 55 G HN 0.308 nan 8.290 nan 0.000 0.552 56 V N 0.938 120.941 119.914 0.149 0.000 2.343 56 V HA -0.196 3.924 4.120 0.000 0.000 0.247 56 V C 2.869 179.006 176.094 0.071 0.000 1.051 56 V CA 2.029 64.454 62.300 0.207 0.000 1.036 56 V CB -0.410 31.547 31.823 0.224 0.000 0.654 56 V HN 0.372 nan 8.190 nan 0.000 0.451 57 M N -1.220 118.396 119.600 0.026 0.000 2.159 57 M HA -0.184 4.296 4.480 0.000 0.000 0.263 57 M C 2.273 178.574 176.300 0.001 0.000 1.063 57 M CA 1.915 57.204 55.300 -0.019 0.000 1.110 57 M CB -0.379 32.212 32.600 -0.015 0.000 1.374 57 M HN 0.279 nan 8.290 nan 0.000 0.411 58 M N -0.550 119.070 119.600 0.034 0.000 2.159 58 M HA -0.198 4.282 4.480 0.000 0.000 0.263 58 M C 1.849 178.187 176.300 0.063 0.000 1.063 58 M CA 1.542 56.866 55.300 0.040 0.000 1.110 58 M CB -0.492 32.137 32.600 0.048 0.000 1.374 58 M HN 0.263 nan 8.290 nan 0.000 0.411 59 E N 0.507 120.777 120.200 0.117 0.000 2.072 59 E HA -0.112 4.238 4.350 0.000 0.000 0.190 59 E C 1.976 178.686 176.600 0.184 0.000 0.982 59 E CA 1.047 57.570 56.400 0.204 0.000 0.803 59 E CB -0.065 29.869 29.700 0.390 0.000 0.755 59 E HN 0.544 nan 8.360 nan 0.000 0.453 60 I N 1.734 122.298 120.570 -0.010 0.000 2.286 60 I HA -0.258 3.912 4.170 0.000 0.000 0.248 60 I C 1.776 177.895 176.117 0.003 0.000 1.115 60 I CA 0.995 62.218 61.300 -0.128 0.000 1.392 60 I CB -0.268 37.562 38.000 -0.284 0.000 1.065 60 I HN -0.006 nan 8.210 nan 0.000 0.418 61 D N 0.856 121.254 120.400 -0.003 0.000 2.144 61 D HA -0.156 4.484 4.640 0.000 0.000 0.200 61 D C 1.546 177.822 176.300 -0.040 0.000 0.978 61 D CA 1.121 55.115 54.000 -0.009 0.000 0.833 61 D CB -0.417 40.382 40.800 -0.002 0.000 0.961 61 D HN 0.252 nan 8.370 nan 0.000 0.470 62 D N -0.558 119.831 120.400 -0.018 0.000 2.403 62 D HA -0.069 4.571 4.640 0.000 0.000 0.227 62 D C 1.165 177.407 176.300 -0.097 0.000 0.995 62 D CA 0.272 54.255 54.000 -0.030 0.000 0.928 62 D CB -0.168 40.641 40.800 0.015 0.000 0.887 62 D HN 0.259 nan 8.370 nan 0.000 0.529 63 C N -0.303 118.870 119.300 -0.212 0.000 2.926 63 C HA 0.527 4.987 4.460 0.000 0.000 0.272 63 C C 1.357 176.040 174.990 -0.511 0.000 1.249 63 C CA -0.187 58.553 59.018 -0.464 0.000 1.691 63 C CB -0.837 26.323 27.740 -0.966 0.000 1.983 63 C HN 0.409 nan 8.230 nan 0.000 0.615 64 A N 0.519 123.164 122.820 -0.292 0.000 2.687 64 A HA -0.236 4.084 4.320 0.000 0.000 0.299 64 A C -0.078 177.437 177.584 -0.115 0.000 1.497 64 A CA 0.405 52.349 52.037 -0.155 0.000 0.751 64 A CB -2.392 16.547 19.000 -0.101 0.000 1.048 64 A HN 0.498 nan 8.150 nan 0.000 0.464 65 F N 0.483 120.439 119.950 0.011 0.000 2.519 65 F HA 0.262 4.789 4.527 0.000 0.000 0.375 65 F C 0.055 175.856 175.800 0.002 0.000 1.084 65 F CA -0.735 57.270 58.000 0.009 0.000 1.147 65 F CB 0.380 39.380 39.000 -0.001 0.000 1.088 65 F HN 0.256 nan 8.300 nan 0.000 0.555 66 P HA -0.122 nan 4.420 nan 0.000 0.226 66 P C 1.390 178.740 177.300 0.084 0.000 1.153 66 P CA 1.211 64.374 63.100 0.104 0.000 0.777 66 P CB 0.402 32.150 31.700 0.080 0.000 0.794 67 L N -1.369 119.909 121.223 0.091 0.000 2.375 67 L HA 0.065 4.405 4.340 0.000 0.000 0.215 67 L C 1.258 178.139 176.870 0.019 0.000 1.108 67 L CA -0.209 54.651 54.840 0.034 0.000 0.830 67 L CB -0.351 41.706 42.059 -0.002 0.000 0.959 67 L HN -0.030 nan 8.230 nan 0.000 0.457 68 L N 1.237 122.490 121.223 0.050 0.000 2.536 68 L HA 0.091 4.431 4.340 0.000 0.000 0.282 68 L C 1.265 178.150 176.870 0.025 0.000 1.174 68 L CA 0.201 55.059 54.840 0.030 0.000 0.989 68 L CB 0.436 42.541 42.059 0.076 0.000 1.311 68 L HN -0.002 nan 8.230 nan 0.000 0.455 69 A N 3.444 126.269 122.820 0.008 0.000 2.235 69 A HA 0.584 4.904 4.320 0.000 0.000 0.208 69 A C 0.954 178.540 177.584 0.004 0.000 1.172 69 A CA 0.647 52.688 52.037 0.007 0.000 0.786 69 A CB -0.665 18.336 19.000 0.001 0.000 0.804 69 A HN 0.840 nan 8.150 nan 0.000 0.479 70 G N -1.792 107.010 108.800 0.003 0.000 2.361 70 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 70 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 70 G C -1.173 173.727 174.900 -0.001 0.000 1.544 70 G CA -0.126 44.975 45.100 0.002 0.000 0.860 70 G HN 0.789 nan 8.290 nan 0.000 0.610 71 M N 1.301 120.901 119.600 -0.001 0.000 2.331 71 M HA 0.573 5.053 4.480 0.000 0.000 0.249 71 M C -1.059 175.235 176.300 -0.009 0.000 1.010 71 M CA -0.358 54.940 55.300 -0.004 0.000 0.939 71 M CB 1.807 34.395 32.600 -0.019 0.000 2.126 71 M HN 1.152 nan 8.290 nan 0.000 0.472 72 T N 1.804 116.364 114.554 0.010 0.000 2.893 72 T HA 0.952 5.302 4.350 0.000 0.000 0.291 72 T C -0.529 174.121 174.700 -0.084 0.000 1.028 72 T CA -0.661 61.403 62.100 -0.060 0.000 0.995 72 T CB 1.924 70.748 68.868 -0.073 0.000 1.051 72 T HN 0.865 nan 8.240 nan 0.000 0.470 73 A N 1.871 124.562 122.820 -0.215 0.000 2.312 73 A HA 0.797 5.118 4.320 0.000 0.000 0.326 73 A C -0.806 176.540 177.584 -0.396 0.000 1.172 73 A CA -0.634 51.310 52.037 -0.156 0.000 0.821 73 A CB 0.270 19.213 19.000 -0.095 0.000 1.166 73 A HN 0.996 nan 8.150 nan 0.000 0.493 74 H N -0.132 118.893 119.070 -0.075 0.000 2.855 74 H HA 0.739 5.295 4.556 0.000 0.000 0.363 74 H C 0.477 175.752 175.328 -0.088 0.000 1.185 74 H CA 0.080 56.073 56.048 -0.091 0.000 1.174 74 H CB 2.125 31.803 29.762 -0.139 0.000 1.857 74 H HN 0.677 nan 8.280 nan 0.000 0.565 75 A N -0.028 122.819 122.820 0.045 0.000 2.548 75 A HA 0.170 4.490 4.320 0.000 0.000 0.236 75 A C -0.321 177.250 177.584 -0.023 0.000 1.246 75 A CA 0.147 52.181 52.037 -0.005 0.000 0.993 75 A CB 0.369 19.360 19.000 -0.013 0.000 1.209 75 A HN 0.533 nan 8.150 nan 0.000 0.570 76 D N -0.252 120.136 120.400 -0.020 0.000 2.502 76 D HA 0.415 5.055 4.640 0.000 0.000 0.249 76 D C -1.952 174.254 176.300 -0.157 0.000 1.092 76 D CA -1.950 52.017 54.000 -0.055 0.000 0.839 76 D CB 2.521 43.310 40.800 -0.018 0.000 1.264 76 D HN -0.070 nan 8.370 nan 0.000 0.511 77 P HA -0.136 nan 4.420 nan 0.000 0.219 77 P C 1.551 178.680 177.300 -0.284 0.000 1.150 77 P CA 0.568 63.417 63.100 -0.420 0.000 0.814 77 P CB 0.354 31.995 31.700 -0.098 0.000 0.787 78 M N 0.631 120.189 119.600 -0.071 0.000 2.202 78 M HA -0.105 4.375 4.480 0.000 0.000 0.262 78 M C 1.851 178.130 176.300 -0.034 0.000 1.063 78 M CA 2.289 57.591 55.300 0.004 0.000 1.097 78 M CB -1.476 31.133 32.600 0.014 0.000 1.382 78 M HN 0.049 nan 8.290 nan 0.000 0.413 79 T N -3.664 110.840 114.554 -0.084 0.000 3.010 79 T HA 0.281 4.631 4.350 0.000 0.000 0.252 79 T C 1.875 176.369 174.700 -0.342 0.000 1.047 79 T CA 0.546 62.614 62.100 -0.054 0.000 1.140 79 T CB -0.764 68.184 68.868 0.134 0.000 0.885 79 T HN 0.266 nan 8.240 nan 0.000 0.464 80 A N 0.772 123.176 122.820 -0.694 0.000 2.067 80 A HA 0.206 4.526 4.320 0.000 0.000 0.219 80 A C 1.638 178.807 177.584 -0.693 0.000 1.158 80 A CA 0.782 52.103 52.037 -1.193 0.000 0.661 80 A CB -0.949 17.451 19.000 -0.999 0.000 0.801 80 A HN 0.489 nan 8.150 nan 0.000 0.452 81 F N -0.032 119.780 119.950 -0.229 0.000 2.776 81 F HA 0.219 4.747 4.527 0.001 0.000 0.300 81 F C 1.054 176.792 175.800 -0.103 0.000 1.116 81 F CA -0.479 57.440 58.000 -0.137 0.000 1.375 81 F CB -0.073 38.876 39.000 -0.084 0.000 1.109 81 F HN -0.075 nan 8.300 nan 0.000 0.585 82 K N 2.104 122.519 120.400 0.024 0.000 2.440 82 K HA -0.128 4.192 4.320 0.000 0.000 0.275 82 K C 0.072 176.683 176.600 0.019 0.000 1.082 82 K CA 0.663 56.963 56.287 0.022 0.000 1.135 82 K CB -0.204 32.298 32.500 0.003 0.000 0.864 82 K HN 0.276 nan 8.250 nan 0.000 0.479 83 D N 0.409 120.821 120.400 0.020 0.000 2.811 83 D HA -0.219 4.421 4.640 0.000 0.000 0.231 83 D C -0.313 175.986 176.300 -0.003 0.000 1.157 83 D CA 1.209 55.211 54.000 0.004 0.000 0.716 83 D CB -1.145 39.654 40.800 -0.000 0.000 1.077 83 D HN 0.602 nan 8.370 nan 0.000 0.428 84 A N 0.340 123.166 122.820 0.011 0.000 2.409 84 A HA 0.204 4.524 4.320 0.000 0.000 0.267 84 A C 1.215 178.772 177.584 -0.044 0.000 1.127 84 A CA -0.081 51.958 52.037 0.002 0.000 0.795 84 A CB 0.581 19.619 19.000 0.064 0.000 1.061 84 A HN 0.058 nan 8.150 nan 0.000 0.502 85 D N 1.008 121.372 120.400 -0.061 0.000 2.240 85 D HA 0.096 4.736 4.640 0.000 0.000 0.206 85 D C -0.017 176.200 176.300 -0.138 0.000 0.963 85 D CA 1.238 55.179 54.000 -0.100 0.000 0.863 85 D CB 0.453 41.196 40.800 -0.095 0.000 0.973 85 D HN 0.290 nan 8.370 nan 0.000 0.501 86 V N 0.408 120.258 119.914 -0.107 0.000 2.841 86 V HA 0.637 4.758 4.120 0.000 0.000 0.310 86 V C -0.938 175.122 176.094 -0.057 0.000 1.090 86 V CA -0.992 61.239 62.300 -0.116 0.000 0.930 86 V CB 2.167 33.930 31.823 -0.101 0.000 1.014 86 V HN 0.072 nan 8.190 nan 0.000 0.425 87 A N 4.458 127.242 122.820 -0.060 0.000 2.357 87 A HA 0.879 5.199 4.320 0.000 0.000 0.295 87 A C -1.443 176.160 177.584 0.030 0.000 1.121 87 A CA -0.392 51.645 52.037 -0.001 0.000 0.742 87 A CB 1.010 19.946 19.000 -0.106 0.000 1.181 87 A HN 0.686 nan 8.150 nan 0.000 0.454 88 L N 3.140 124.406 121.223 0.072 0.000 2.262 88 L HA 0.383 4.723 4.340 0.000 0.000 0.288 88 L C -0.682 176.255 176.870 0.112 0.000 1.035 88 L CA -0.173 54.710 54.840 0.072 0.000 0.820 88 L CB 1.245 43.338 42.059 0.056 0.000 1.204 88 L HN 0.543 nan 8.230 nan 0.000 0.424 89 L N 5.406 126.711 121.223 0.137 0.000 2.358 89 L HA 0.217 4.557 4.340 0.000 0.000 0.274 89 L C 0.953 177.944 176.870 0.202 0.000 1.136 89 L CA 0.333 55.294 54.840 0.202 0.000 0.970 89 L CB 0.709 42.962 42.059 0.324 0.000 1.314 89 L HN 0.423 nan 8.230 nan 0.000 0.427 90 V N 0.858 120.857 119.914 0.142 0.000 2.992 90 V HA 0.184 4.305 4.120 0.000 0.000 0.250 90 V C 1.493 177.668 176.094 0.136 0.000 1.090 90 V CA 0.609 62.980 62.300 0.120 0.000 1.101 90 V CB -0.212 31.662 31.823 0.086 0.000 0.743 90 V HN 0.752 nan 8.190 nan 0.000 0.468 91 G N 0.201 109.073 108.800 0.120 0.000 2.406 91 G HA2 0.560 4.520 3.960 0.000 0.000 0.251 91 G HA3 0.560 4.520 3.960 0.000 0.000 0.251 91 G C -0.427 174.565 174.900 0.154 0.000 1.271 91 G CA 0.792 45.951 45.100 0.098 0.000 0.859 91 G HN 0.665 nan 8.290 nan 0.000 0.540 92 A N 2.250 125.166 122.820 0.161 0.000 2.612 92 A HA 0.743 5.063 4.320 0.000 0.000 0.293 92 A C -0.453 177.219 177.584 0.147 0.000 1.075 92 A CA -0.947 51.231 52.037 0.236 0.000 0.680 92 A CB 1.401 20.587 19.000 0.309 0.000 1.279 92 A HN 0.719 nan 8.150 nan 0.000 0.411 93 R N 1.752 122.342 120.500 0.149 0.000 2.316 93 R HA 0.467 4.807 4.340 0.000 0.000 0.314 93 R C -2.351 174.001 176.300 0.086 0.000 1.069 93 R CA -1.421 54.739 56.100 0.100 0.000 0.959 93 R CB 0.306 30.663 30.300 0.095 0.000 0.987 93 R HN 0.570 nan 8.270 nan 0.000 0.446 94 P HA 0.100 nan 4.420 nan 0.000 0.275 94 P C -1.016 176.312 177.300 0.047 0.000 1.228 94 P CA -0.344 62.790 63.100 0.055 0.000 0.786 94 P CB 0.730 32.458 31.700 0.046 0.000 0.927 95 R N 2.113 122.638 120.500 0.042 0.000 2.441 95 R HA 0.326 4.666 4.340 0.000 0.000 0.300 95 R C 0.736 177.053 176.300 0.028 0.000 1.284 95 R CA -0.142 55.979 56.100 0.034 0.000 1.069 95 R CB -0.667 29.651 30.300 0.029 0.000 1.087 95 R HN 0.623 nan 8.270 nan 0.000 0.519 96 G N 3.824 112.641 108.800 0.027 0.000 2.588 96 G HA2 0.193 4.153 3.960 0.000 0.000 0.278 96 G HA3 0.193 4.153 3.960 0.000 0.000 0.278 96 G C -2.293 172.618 174.900 0.018 0.000 1.307 96 G CA -1.221 43.892 45.100 0.022 0.000 1.016 96 G HN 0.446 nan 8.290 nan 0.000 0.503 97 P HA 0.230 nan 4.420 nan 0.000 0.262 97 P C 0.792 178.100 177.300 0.012 0.000 1.199 97 P CA 1.551 64.658 63.100 0.012 0.000 0.763 97 P CB 0.876 32.582 31.700 0.010 0.000 0.790 98 G N 3.000 111.806 108.800 0.011 0.000 2.217 98 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 98 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 98 G C 0.278 175.186 174.900 0.014 0.000 0.990 98 G CA -0.401 44.706 45.100 0.011 0.000 0.627 98 G HN 0.474 nan 8.290 nan 0.000 0.522 99 M N 2.200 121.809 119.600 0.016 0.000 2.429 99 M HA 0.236 4.716 4.480 0.000 0.000 0.334 99 M C 0.663 176.973 176.300 0.017 0.000 1.560 99 M CA 0.455 55.767 55.300 0.020 0.000 1.291 99 M CB 0.157 32.772 32.600 0.025 0.000 1.754 99 M HN 0.272 nan 8.290 nan 0.000 0.456 100 E N 1.792 122.002 120.200 0.017 0.000 2.392 100 E HA 0.055 4.405 4.350 0.000 0.000 0.256 100 E C 0.912 177.522 176.600 0.016 0.000 1.145 100 E CA -0.304 56.104 56.400 0.013 0.000 0.929 100 E CB 0.913 30.619 29.700 0.010 0.000 0.998 100 E HN 0.558 nan 8.360 nan 0.000 0.442 101 R N 1.427 121.934 120.500 0.011 0.000 2.117 101 R HA -0.221 4.119 4.340 0.000 0.000 0.243 101 R C 1.980 178.293 176.300 0.023 0.000 1.143 101 R CA 2.178 58.286 56.100 0.013 0.000 0.968 101 R CB -0.050 30.252 30.300 0.004 0.000 0.863 101 R HN 0.458 nan 8.270 nan 0.000 0.444 102 K N -0.712 119.702 120.400 0.022 0.000 2.155 102 K HA -0.082 4.238 4.320 0.000 0.000 0.203 102 K C 1.115 177.746 176.600 0.051 0.000 1.052 102 K CA 1.462 57.770 56.287 0.034 0.000 0.948 102 K CB -0.002 32.509 32.500 0.019 0.000 0.728 102 K HN 0.090 nan 8.250 nan 0.000 0.448 103 D N 1.336 121.761 120.400 0.042 0.000 2.183 103 D HA -0.104 4.536 4.640 0.000 0.000 0.203 103 D C 1.894 178.226 176.300 0.054 0.000 0.969 103 D CA 0.634 54.662 54.000 0.048 0.000 0.842 103 D CB -0.105 40.717 40.800 0.036 0.000 0.957 103 D HN 0.138 nan 8.370 nan 0.000 0.484 104 L N 0.372 121.624 121.223 0.049 0.000 1.973 104 L HA -0.117 4.224 4.340 0.000 0.000 0.208 104 L C 2.014 178.923 176.870 0.066 0.000 1.073 104 L CA 1.292 56.165 54.840 0.054 0.000 0.746 104 L CB -0.652 41.432 42.059 0.042 0.000 0.891 104 L HN -0.108 nan 8.230 nan 0.000 0.433 105 L N 0.076 121.336 121.223 0.063 0.000 2.081 105 L HA -0.225 4.115 4.340 0.000 0.000 0.212 105 L C 2.665 179.593 176.870 0.095 0.000 1.080 105 L CA 1.687 56.571 54.840 0.073 0.000 0.754 105 L CB -1.102 41.000 42.059 0.073 0.000 0.893 105 L HN 0.429 nan 8.230 nan 0.000 0.433 106 E N -0.639 119.624 120.200 0.105 0.000 2.072 106 E HA -0.168 4.182 4.350 0.000 0.000 0.191 106 E C 2.200 178.847 176.600 0.077 0.000 0.985 106 E CA 1.239 57.701 56.400 0.104 0.000 0.801 106 E CB 0.027 29.800 29.700 0.123 0.000 0.750 106 E HN 0.454 nan 8.360 nan 0.000 0.452 107 A N 1.276 124.144 122.820 0.080 0.000 1.858 107 A HA -0.202 4.118 4.320 0.000 0.000 0.216 107 A C 1.954 179.605 177.584 0.112 0.000 1.190 107 A CA 1.886 53.971 52.037 0.080 0.000 0.617 107 A CB -0.830 18.214 19.000 0.074 0.000 0.827 107 A HN 0.288 nan 8.150 nan 0.000 0.443 108 N N -0.073 118.713 118.700 0.142 0.000 2.381 108 N HA 0.053 4.793 4.740 0.000 0.000 0.182 108 N C 1.734 177.424 175.510 0.300 0.000 1.025 108 N CA 0.933 54.129 53.050 0.243 0.000 0.888 108 N CB -0.192 38.410 38.487 0.193 0.000 0.965 108 N HN 0.508 nan 8.380 nan 0.000 0.438 109 A N 1.022 123.945 122.820 0.172 0.000 1.898 109 A HA -0.169 4.151 4.320 0.000 0.000 0.216 109 A C 1.981 179.650 177.584 0.142 0.000 1.181 109 A CA 1.165 53.289 52.037 0.146 0.000 0.620 109 A CB -0.357 18.682 19.000 0.064 0.000 0.819 109 A HN 0.292 nan 8.150 nan 0.000 0.442 110 Q N -0.734 119.124 119.800 0.097 0.000 2.369 110 Q HA 0.044 4.385 4.340 0.000 0.000 0.206 110 Q C 1.803 177.838 176.000 0.057 0.000 0.963 110 Q CA 0.873 56.710 55.803 0.055 0.000 0.894 110 Q CB -0.165 28.593 28.738 0.034 0.000 0.965 110 Q HN 0.736 nan 8.270 nan 0.000 0.475 111 I N -0.646 119.978 120.570 0.091 0.000 2.333 111 I HA -0.169 4.001 4.170 0.000 0.000 0.246 111 I C 1.347 177.380 176.117 -0.140 0.000 1.106 111 I CA 0.960 62.238 61.300 -0.037 0.000 1.411 111 I CB 0.009 37.963 38.000 -0.077 0.000 1.082 111 I HN 0.106 nan 8.210 nan 0.000 0.420 112 F N 0.797 120.777 119.950 0.049 0.000 2.558 112 F HA -0.115 4.412 4.527 0.001 0.000 0.298 112 F C 2.741 178.553 175.800 0.020 0.000 1.119 112 F CA 1.347 59.376 58.000 0.048 0.000 1.451 112 F CB -0.848 38.184 39.000 0.053 0.000 1.091 112 F HN 0.131 nan 8.300 nan 0.000 0.563 113 T N -3.141 111.489 114.554 0.127 0.000 2.851 113 T HA -0.081 4.269 4.350 0.000 0.000 0.262 113 T C 2.053 176.771 174.700 0.030 0.000 1.043 113 T CA 1.172 63.302 62.100 0.050 0.000 1.140 113 T CB -0.992 67.889 68.868 0.021 0.000 0.872 113 T HN 0.069 nan 8.240 nan 0.000 0.446 114 V N 2.196 122.126 119.914 0.025 0.000 2.261 114 V HA -0.200 3.921 4.120 0.000 0.000 0.246 114 V C 2.969 179.091 176.094 0.047 0.000 1.047 114 V CA 2.005 64.318 62.300 0.023 0.000 1.015 114 V CB -0.816 31.011 31.823 0.008 0.000 0.642 114 V HN 0.533 nan 8.190 nan 0.000 0.446 115 Q N -0.213 119.607 119.800 0.032 0.000 2.167 115 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 115 Q C 2.339 178.366 176.000 0.044 0.000 0.970 115 Q CA 1.443 57.312 55.803 0.110 0.000 0.855 115 Q CB -0.437 28.298 28.738 -0.004 0.000 0.911 115 Q HN 0.727 nan 8.270 nan 0.000 0.438 116 G N 1.273 110.099 108.800 0.043 0.000 2.421 116 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 116 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 116 G C 1.317 176.227 174.900 0.017 0.000 1.143 116 G CA 0.364 45.488 45.100 0.041 0.000 0.784 116 G HN 0.183 nan 8.290 nan 0.000 0.541 117 K N 0.419 120.831 120.400 0.021 0.000 2.167 117 K HA 0.199 4.519 4.320 0.000 0.000 0.203 117 K C 2.837 179.464 176.600 0.045 0.000 1.052 117 K CA 0.713 57.012 56.287 0.020 0.000 0.956 117 K CB -0.020 32.489 32.500 0.015 0.000 0.735 117 K HN 0.256 nan 8.250 nan 0.000 0.451 118 A N 1.440 124.310 122.820 0.084 0.000 1.897 118 A HA -0.074 4.246 4.320 0.000 0.000 0.215 118 A C 2.074 179.731 177.584 0.121 0.000 1.181 118 A CA 0.980 53.107 52.037 0.150 0.000 0.620 118 A CB -0.435 18.737 19.000 0.287 0.000 0.821 118 A HN 0.119 nan 8.150 nan 0.000 0.443 119 I N -0.115 120.434 120.570 -0.034 0.000 2.179 119 I HA -0.253 3.917 4.170 0.000 0.000 0.242 119 I C 2.303 178.409 176.117 -0.018 0.000 1.088 119 I CA 1.841 63.036 61.300 -0.175 0.000 1.357 119 I CB -0.442 37.364 38.000 -0.322 0.000 1.051 119 I HN 0.372 nan 8.210 nan 0.000 0.409 120 D N 1.013 121.431 120.400 0.031 0.000 2.133 120 D HA -0.222 4.418 4.640 0.000 0.000 0.195 120 D C 2.077 178.397 176.300 0.033 0.000 0.997 120 D CA 1.856 55.886 54.000 0.049 0.000 0.840 120 D CB 0.092 40.912 40.800 0.033 0.000 0.947 120 D HN 0.344 nan 8.370 nan 0.000 0.452 121 A N -0.400 122.441 122.820 0.035 0.000 1.855 121 A HA 0.029 4.349 4.320 0.000 0.000 0.213 121 A C 2.318 179.923 177.584 0.035 0.000 1.195 121 A CA 2.046 54.103 52.037 0.034 0.000 0.610 121 A CB -0.401 18.622 19.000 0.039 0.000 0.837 121 A HN 0.372 nan 8.150 nan 0.000 0.444 122 V N -4.129 115.816 119.914 0.051 0.000 3.645 122 V HA 0.629 4.749 4.120 0.000 0.000 0.275 122 V C 1.159 177.278 176.094 0.042 0.000 1.356 122 V CA 0.124 62.453 62.300 0.048 0.000 1.051 122 V CB -0.954 30.906 31.823 0.062 0.000 0.828 122 V HN 0.531 nan 8.190 nan 0.000 0.441 123 A N 1.396 124.237 122.820 0.034 0.000 2.292 123 A HA 0.568 4.888 4.320 0.000 0.000 0.265 123 A C 0.824 178.399 177.584 -0.014 0.000 1.133 123 A CA 0.689 52.730 52.037 0.006 0.000 0.807 123 A CB 0.073 19.041 19.000 -0.053 0.000 1.102 123 A HN 0.880 nan 8.150 nan 0.000 0.502 124 S N -0.823 114.856 115.700 -0.035 0.000 2.573 124 S HA 0.082 4.552 4.470 0.000 0.000 0.277 124 S C 1.013 175.588 174.600 -0.042 0.000 1.346 124 S CA -0.323 57.852 58.200 -0.041 0.000 1.034 124 S CB 0.324 63.488 63.200 -0.061 0.000 0.879 124 S HN 0.535 nan 8.310 nan 0.000 0.528 125 R N 2.170 122.651 120.500 -0.032 0.000 2.341 125 R HA 0.106 4.446 4.340 0.000 0.000 0.213 125 R C 0.321 176.602 176.300 -0.032 0.000 1.082 125 R CA 0.508 56.595 56.100 -0.023 0.000 1.017 125 R CB -1.019 29.271 30.300 -0.017 0.000 0.860 125 R HN 0.640 nan 8.270 nan 0.000 0.473 126 N N 0.115 118.780 118.700 -0.059 0.000 2.598 126 N HA 0.097 4.837 4.740 0.000 0.000 0.295 126 N C -0.581 174.849 175.510 -0.133 0.000 1.729 126 N CA -0.154 52.848 53.050 -0.079 0.000 0.877 126 N CB 0.871 39.312 38.487 -0.075 0.000 1.405 126 N HN 0.112 nan 8.380 nan 0.000 0.491 127 I N 1.152 121.636 120.570 -0.144 0.000 2.813 127 I HA -0.016 4.154 4.170 0.000 0.000 0.287 127 I C -0.131 175.821 176.117 -0.276 0.000 1.196 127 I CA 0.338 61.520 61.300 -0.197 0.000 1.421 127 I CB 0.512 38.398 38.000 -0.190 0.000 1.365 127 I HN -0.107 nan 8.210 nan 0.000 0.591 128 K N 6.557 126.757 120.400 -0.333 0.000 2.253 128 K HA 0.453 4.773 4.320 0.000 0.000 0.277 128 K C -1.065 175.380 176.600 -0.259 0.000 1.053 128 K CA -0.610 55.405 56.287 -0.454 0.000 0.892 128 K CB 1.755 33.731 32.500 -0.874 0.000 1.102 128 K HN 0.403 nan 8.250 nan 0.000 0.469 129 V N 4.184 124.000 119.914 -0.162 0.000 2.630 129 V HA 0.507 4.627 4.120 0.000 0.000 0.305 129 V C -0.734 175.454 176.094 0.156 0.000 1.046 129 V CA -1.015 61.204 62.300 -0.135 0.000 0.934 129 V CB 1.574 33.100 31.823 -0.495 0.000 1.003 129 V HN 0.561 nan 8.190 nan 0.000 0.451 130 L N 4.481 125.764 121.223 0.101 0.000 2.505 130 L HA 0.681 5.021 4.340 0.000 0.000 0.266 130 L C -1.066 175.815 176.870 0.017 0.000 0.954 130 L CA -0.129 54.734 54.840 0.038 0.000 0.852 130 L CB 2.149 44.182 42.059 -0.043 0.000 1.282 130 L HN 0.390 nan 8.230 nan 0.000 0.403 131 V N 6.290 126.203 119.914 -0.002 0.000 2.347 131 V HA 0.351 4.471 4.120 0.000 0.000 0.280 131 V C 0.718 176.783 176.094 -0.049 0.000 1.021 131 V CA -0.262 62.063 62.300 0.041 0.000 0.847 131 V CB 1.155 33.002 31.823 0.039 0.000 0.990 131 V HN 0.758 nan 8.190 nan 0.000 0.444 132 V N 3.659 123.568 119.914 -0.009 0.000 2.581 132 V HA 0.197 4.317 4.120 0.000 0.000 0.240 132 V C 1.707 177.785 176.094 -0.028 0.000 1.054 132 V CA 1.034 63.297 62.300 -0.060 0.000 1.076 132 V CB -0.343 31.466 31.823 -0.024 0.000 0.748 132 V HN 0.920 nan 8.190 nan 0.000 0.474 133 G N 1.318 110.167 108.800 0.083 0.000 2.225 133 G HA2 -0.026 3.934 3.960 0.000 0.000 0.245 133 G HA3 -0.026 3.934 3.960 0.000 0.000 0.245 133 G C -0.186 174.736 174.900 0.038 0.000 1.249 133 G CA 0.125 45.301 45.100 0.126 0.000 0.919 133 G HN 0.545 nan 8.290 nan 0.000 0.486 134 N N 2.294 121.021 118.700 0.045 0.000 2.513 134 N HA 0.309 5.049 4.740 0.000 0.000 0.274 134 N C -2.297 173.218 175.510 0.008 0.000 1.189 134 N CA -1.200 51.865 53.050 0.024 0.000 0.975 134 N CB 1.484 40.018 38.487 0.077 0.000 1.157 134 N HN 0.292 nan 8.380 nan 0.000 0.465 135 P HA 0.060 nan 4.420 nan 0.000 0.279 135 P C -0.088 177.160 177.300 -0.087 0.000 1.318 135 P CA 0.029 63.117 63.100 -0.021 0.000 0.819 135 P CB 0.948 32.638 31.700 -0.017 0.000 0.927 136 A N 5.770 128.555 122.820 -0.060 0.000 1.882 136 A HA -0.337 3.983 4.320 0.000 0.000 0.220 136 A C 1.952 179.478 177.584 -0.097 0.000 1.253 136 A CA 2.631 54.600 52.037 -0.112 0.000 0.664 136 A CB -1.587 17.331 19.000 -0.135 0.000 0.838 136 A HN 0.431 nan 8.150 nan 0.000 0.460 137 N N -0.709 117.969 118.700 -0.036 0.000 2.043 137 N HA -0.091 4.649 4.740 0.000 0.000 0.193 137 N C 1.667 177.186 175.510 0.015 0.000 1.037 137 N CA 2.072 55.122 53.050 0.001 0.000 0.851 137 N CB -0.837 37.655 38.487 0.008 0.000 1.027 137 N HN 0.520 nan 8.380 nan 0.000 0.422 138 T N 0.616 115.158 114.554 -0.019 0.000 2.915 138 T HA 0.005 4.355 4.350 0.000 0.000 0.269 138 T C 1.330 176.013 174.700 -0.027 0.000 1.071 138 T CA 0.748 62.851 62.100 0.005 0.000 1.132 138 T CB -0.187 68.672 68.868 -0.017 0.000 0.878 138 T HN 0.223 nan 8.240 nan 0.000 0.479 139 N N 1.402 119.969 118.700 -0.221 0.000 2.250 139 N HA 0.111 4.851 4.740 0.000 0.000 0.181 139 N C 2.056 177.385 175.510 -0.303 0.000 1.017 139 N CA 1.046 53.752 53.050 -0.574 0.000 0.866 139 N CB -0.460 37.234 38.487 -1.321 0.000 0.985 139 N HN 0.405 nan 8.380 nan 0.000 0.429 140 A N -0.179 122.579 122.820 -0.102 0.000 1.969 140 A HA -0.151 4.170 4.320 0.000 0.000 0.218 140 A C 2.096 179.758 177.584 0.131 0.000 1.169 140 A CA 0.871 52.967 52.037 0.099 0.000 0.635 140 A CB -0.746 18.329 19.000 0.124 0.000 0.810 140 A HN 0.424 nan 8.150 nan 0.000 0.445 141 Y N 0.434 120.729 120.300 -0.009 0.000 2.184 141 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 141 Y C 1.932 177.798 175.900 -0.055 0.000 1.129 141 Y CA 1.622 59.711 58.100 -0.018 0.000 1.144 141 Y CB -0.285 38.174 38.460 -0.001 0.000 0.995 141 Y HN 0.248 nan 8.280 nan 0.000 0.513 142 I N 0.523 121.087 120.570 -0.010 0.000 2.091 142 I HA -0.400 3.770 4.170 0.000 0.000 0.239 142 I C 2.747 178.782 176.117 -0.135 0.000 1.061 142 I CA 1.619 62.881 61.300 -0.063 0.000 1.317 142 I CB -0.976 37.074 38.000 0.083 0.000 1.031 142 I HN 0.349 nan 8.210 nan 0.000 0.401 143 A N 0.463 123.279 122.820 -0.006 0.000 1.892 143 A HA -0.315 4.005 4.320 0.000 0.000 0.218 143 A C 2.438 179.746 177.584 -0.459 0.000 1.188 143 A CA 2.350 54.384 52.037 -0.006 0.000 0.631 143 A CB -0.823 18.361 19.000 0.306 0.000 0.822 143 A HN 0.540 nan 8.150 nan 0.000 0.447 144 M N -1.090 118.066 119.600 -0.739 0.000 2.080 144 M HA -0.194 4.286 4.480 0.000 0.000 0.260 144 M C 1.798 177.628 176.300 -0.783 0.000 1.068 144 M CA 2.067 56.567 55.300 -1.332 0.000 1.109 144 M CB -0.198 31.988 32.600 -0.691 0.000 1.342 144 M HN 0.160 nan 8.290 nan 0.000 0.405 145 K N 0.204 120.241 120.400 -0.605 0.000 2.147 145 K HA -0.023 4.297 4.320 0.000 0.000 0.205 145 K C 1.840 178.259 176.600 -0.302 0.000 1.049 145 K CA 1.350 57.363 56.287 -0.456 0.000 0.936 145 K CB -0.483 31.687 32.500 -0.550 0.000 0.722 145 K HN 0.383 nan 8.250 nan 0.000 0.446 146 S N 0.265 115.797 115.700 -0.279 0.000 2.603 146 S HA 0.077 4.547 4.470 0.000 0.000 0.220 146 S C 0.769 175.280 174.600 -0.148 0.000 0.967 146 S CA 0.303 58.405 58.200 -0.163 0.000 0.920 146 S CB 0.205 63.346 63.200 -0.098 0.000 0.773 146 S HN 0.285 nan 8.310 nan 0.000 0.529 147 A N 2.306 124.984 122.820 -0.237 0.000 3.165 147 A HA 0.461 4.781 4.320 0.000 0.000 0.331 147 A C -1.658 175.862 177.584 -0.106 0.000 1.034 147 A CA -1.200 50.757 52.037 -0.134 0.000 0.906 147 A CB 0.443 19.412 19.000 -0.052 0.000 1.054 147 A HN 0.119 nan 8.150 nan 0.000 0.484 148 P HA -0.156 nan 4.420 nan 0.000 0.225 148 P C 1.356 178.649 177.300 -0.011 0.000 1.148 148 P CA 1.729 64.797 63.100 -0.053 0.000 0.779 148 P CB 0.194 31.865 31.700 -0.048 0.000 0.780 149 S N -1.229 114.476 115.700 0.008 0.000 2.470 149 S HA 0.045 4.515 4.470 0.000 0.000 0.225 149 S C 1.026 175.654 174.600 0.047 0.000 1.006 149 S CA -0.071 58.142 58.200 0.022 0.000 0.934 149 S CB -0.920 62.292 63.200 0.019 0.000 0.778 149 S HN 0.030 nan 8.310 nan 0.000 0.517 150 L N 1.921 123.198 121.223 0.091 0.000 2.399 150 L HA 0.491 4.831 4.340 0.000 0.000 0.266 150 L C -2.585 174.389 176.870 0.173 0.000 1.114 150 L CA -2.585 52.347 54.840 0.154 0.000 0.804 150 L CB 0.505 42.737 42.059 0.289 0.000 1.146 150 L HN 0.002 nan 8.230 nan 0.000 0.451 151 P HA 0.120 nan 4.420 nan 0.000 0.276 151 P C 0.022 177.482 177.300 0.267 0.000 1.235 151 P CA -0.215 62.974 63.100 0.148 0.000 0.772 151 P CB 1.315 33.070 31.700 0.092 0.000 0.871 152 A N 5.308 128.254 122.820 0.209 0.000 1.892 152 A HA -0.280 4.040 4.320 0.000 0.000 0.218 152 A C 1.824 179.636 177.584 0.380 0.000 1.188 152 A CA 2.245 54.438 52.037 0.260 0.000 0.631 152 A CB -1.172 17.909 19.000 0.135 0.000 0.822 152 A HN 0.688 nan 8.150 nan 0.000 0.447 153 K N -0.519 120.051 120.400 0.284 0.000 2.362 153 K HA -0.165 4.155 4.320 0.000 0.000 0.202 153 K C 0.876 177.747 176.600 0.451 0.000 1.045 153 K CA 1.638 58.133 56.287 0.347 0.000 0.936 153 K CB -0.467 32.122 32.500 0.148 0.000 0.747 153 K HN 0.374 nan 8.250 nan 0.000 0.467 154 N N 0.232 119.149 118.700 0.362 0.000 2.515 154 N HA 0.003 4.743 4.740 0.000 0.000 0.185 154 N C -0.700 174.899 175.510 0.148 0.000 1.109 154 N CA 0.519 53.737 53.050 0.280 0.000 0.903 154 N CB 0.047 38.525 38.487 -0.016 0.000 0.969 154 N HN 0.155 nan 8.380 nan 0.000 0.450 155 F N 1.093 121.207 119.950 0.274 0.000 2.313 155 F HA 0.243 4.770 4.527 0.000 0.000 0.369 155 F C 1.067 176.963 175.800 0.159 0.000 1.109 155 F CA -0.819 57.300 58.000 0.198 0.000 1.132 155 F CB 0.508 39.578 39.000 0.116 0.000 1.291 155 F HN -0.218 nan 8.300 nan 0.000 0.496 156 T N 0.082 114.760 114.554 0.207 0.000 2.949 156 T HA 0.935 5.286 4.350 0.000 0.000 0.287 156 T C -0.534 174.175 174.700 0.014 0.000 1.034 156 T CA -0.955 61.170 62.100 0.041 0.000 1.018 156 T CB 2.091 70.843 68.868 -0.193 0.000 1.135 156 T HN 0.583 nan 8.240 nan 0.000 0.532 157 A N 1.568 124.368 122.820 -0.033 0.000 2.414 157 A HA 0.702 5.022 4.320 0.000 0.000 0.306 157 A C -0.371 177.143 177.584 -0.116 0.000 1.054 157 A CA -0.989 51.003 52.037 -0.076 0.000 0.724 157 A CB 1.544 20.526 19.000 -0.031 0.000 1.267 157 A HN 1.027 nan 8.150 nan 0.000 0.418 158 M N 3.156 122.639 119.600 -0.195 0.000 2.194 158 M HA 0.228 4.708 4.480 0.000 0.000 0.347 158 M C -0.645 175.591 176.300 -0.107 0.000 1.439 158 M CA -0.025 55.176 55.300 -0.164 0.000 1.131 158 M CB 0.082 32.549 32.600 -0.222 0.000 1.733 158 M HN 0.645 nan 8.290 nan 0.000 0.467 159 L N 3.782 125.007 121.223 0.003 0.000 2.858 159 L HA 0.159 4.499 4.340 0.000 0.000 0.251 159 L C 1.580 178.496 176.870 0.076 0.000 1.149 159 L CA 0.299 55.166 54.840 0.045 0.000 0.955 159 L CB -0.294 41.765 42.059 -0.000 0.000 1.289 159 L HN 0.716 nan 8.230 nan 0.000 0.542 160 R N 0.610 121.149 120.500 0.066 0.000 2.237 160 R HA -0.115 4.225 4.340 0.000 0.000 0.219 160 R C 1.859 178.228 176.300 0.115 0.000 1.080 160 R CA 0.976 57.119 56.100 0.071 0.000 0.995 160 R CB -0.327 30.012 30.300 0.065 0.000 0.875 160 R HN 0.211 nan 8.270 nan 0.000 0.462 161 L N 0.140 121.421 121.223 0.096 0.000 2.095 161 L HA -0.016 4.324 4.340 0.000 0.000 0.204 161 L C 1.098 178.036 176.870 0.113 0.000 1.080 161 L CA 1.874 56.775 54.840 0.102 0.000 0.759 161 L CB -0.359 41.758 42.059 0.096 0.000 0.914 161 L HN 0.171 nan 8.230 nan 0.000 0.439 162 D N -1.742 118.735 120.400 0.127 0.000 2.178 162 D HA -0.250 4.390 4.640 0.000 0.000 0.202 162 D C 1.785 178.123 176.300 0.063 0.000 0.974 162 D CA 1.564 55.601 54.000 0.061 0.000 0.841 162 D CB -0.042 40.781 40.800 0.038 0.000 0.953 162 D HN 0.572 nan 8.370 nan 0.000 0.478 163 H N 1.201 120.280 119.070 0.016 0.000 2.357 163 H HA -0.020 4.536 4.556 0.000 0.000 0.301 163 H C 1.717 177.075 175.328 0.050 0.000 1.082 163 H CA 1.477 57.543 56.048 0.029 0.000 1.342 163 H CB 0.239 30.023 29.762 0.038 0.000 1.389 163 H HN -0.085 nan 8.280 nan 0.000 0.511 164 N N 0.161 118.988 118.700 0.212 0.000 2.396 164 N HA -0.057 4.683 4.740 0.000 0.000 0.180 164 N C 1.702 177.256 175.510 0.075 0.000 1.028 164 N CA 0.701 53.836 53.050 0.143 0.000 0.893 164 N CB -0.069 38.501 38.487 0.138 0.000 0.967 164 N HN 0.433 nan 8.380 nan 0.000 0.440 165 R N 0.366 120.899 120.500 0.054 0.000 2.093 165 R HA 0.167 4.507 4.340 0.000 0.000 0.224 165 R C 2.049 178.365 176.300 0.027 0.000 1.101 165 R CA 1.001 57.118 56.100 0.028 0.000 0.979 165 R CB -0.114 30.184 30.300 -0.003 0.000 0.877 165 R HN 0.119 nan 8.270 nan 0.000 0.441 166 A N 0.929 123.749 122.820 -0.000 0.000 1.968 166 A HA -0.097 4.223 4.320 0.000 0.000 0.217 166 A C 1.965 179.676 177.584 0.211 0.000 1.169 166 A CA 0.835 52.930 52.037 0.097 0.000 0.638 166 A CB -0.246 18.764 19.000 0.015 0.000 0.812 166 A HN 0.136 nan 8.150 nan 0.000 0.446 167 L N -0.119 121.135 121.223 0.052 0.000 2.141 167 L HA -0.083 4.257 4.340 0.000 0.000 0.209 167 L C 2.759 179.680 176.870 0.086 0.000 1.094 167 L CA 2.206 57.068 54.840 0.037 0.000 0.763 167 L CB -0.539 41.521 42.059 0.002 0.000 0.908 167 L HN 0.448 nan 8.230 nan 0.000 0.437 168 S N -1.812 113.946 115.700 0.097 0.000 2.377 168 S HA -0.156 4.314 4.470 0.000 0.000 0.223 168 S C 1.923 176.606 174.600 0.139 0.000 1.030 168 S CA 0.613 58.871 58.200 0.096 0.000 0.970 168 S CB -0.140 63.106 63.200 0.077 0.000 0.830 168 S HN 0.457 nan 8.310 nan 0.000 0.473 169 Q N 0.903 120.827 119.800 0.207 0.000 2.124 169 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 169 Q C 2.209 178.416 176.000 0.345 0.000 0.977 169 Q CA 1.351 57.341 55.803 0.312 0.000 0.850 169 Q CB -0.565 28.441 28.738 0.447 0.000 0.901 169 Q HN 0.645 nan 8.270 nan 0.000 0.429 170 I N 0.205 120.943 120.570 0.280 0.000 2.286 170 I HA -0.207 3.963 4.170 0.000 0.000 0.245 170 I C 2.212 178.365 176.117 0.059 0.000 1.104 170 I CA 0.894 62.285 61.300 0.151 0.000 1.397 170 I CB -0.307 37.739 38.000 0.078 0.000 1.072 170 I HN 0.049 nan 8.210 nan 0.000 0.417 171 A N 0.682 123.540 122.820 0.064 0.000 1.930 171 A HA -0.094 4.226 4.320 0.000 0.000 0.217 171 A C 2.522 180.121 177.584 0.024 0.000 1.175 171 A CA 1.612 53.666 52.037 0.028 0.000 0.627 171 A CB -0.675 18.346 19.000 0.035 0.000 0.815 171 A HN 0.411 nan 8.150 nan 0.000 0.443 172 A N -0.019 122.837 122.820 0.060 0.000 1.877 172 A HA -0.145 4.175 4.320 0.000 0.000 0.216 172 A C 2.089 179.686 177.584 0.021 0.000 1.186 172 A CA 2.317 54.388 52.037 0.057 0.000 0.620 172 A CB -0.396 18.666 19.000 0.102 0.000 0.822 172 A HN 0.432 nan 8.150 nan 0.000 0.443 173 K N 0.037 120.444 120.400 0.012 0.000 2.025 173 K HA -0.100 4.220 4.320 0.000 0.000 0.207 173 K C 2.009 178.492 176.600 -0.194 0.000 1.049 173 K CA 2.285 58.486 56.287 -0.142 0.000 0.933 173 K CB -0.733 31.549 32.500 -0.363 0.000 0.714 173 K HN 0.557 nan 8.250 nan 0.000 0.438 174 T N -3.293 111.170 114.554 -0.152 0.000 3.088 174 T HA 0.144 4.495 4.350 0.000 0.000 0.259 174 T C 1.418 176.067 174.700 -0.086 0.000 1.122 174 T CA 0.599 62.618 62.100 -0.135 0.000 1.095 174 T CB -0.371 68.428 68.868 -0.115 0.000 0.930 174 T HN 0.379 nan 8.240 nan 0.000 0.508 175 G N 1.694 110.459 108.800 -0.059 0.000 2.166 175 G HA2 -0.250 3.711 3.960 0.000 0.000 0.260 175 G HA3 -0.250 3.711 3.960 0.000 0.000 0.260 175 G C 0.016 174.898 174.900 -0.030 0.000 0.986 175 G CA 0.307 45.384 45.100 -0.038 0.000 0.683 175 G HN 0.607 nan 8.290 nan 0.000 0.527 176 K N 0.672 121.053 120.400 -0.032 0.000 2.098 176 K HA 0.487 4.807 4.320 0.000 0.000 0.258 176 K C -2.250 174.343 176.600 -0.011 0.000 0.973 176 K CA -2.323 53.948 56.287 -0.026 0.000 0.898 176 K CB 1.239 33.718 32.500 -0.035 0.000 1.057 176 K HN 0.119 nan 8.250 nan 0.000 0.447 177 P HA -0.023 nan 4.420 nan 0.000 0.267 177 P C 0.942 178.246 177.300 0.006 0.000 1.205 177 P CA -0.082 63.019 63.100 0.002 0.000 0.765 177 P CB 0.823 32.524 31.700 0.000 0.000 0.828 178 V N 3.321 123.244 119.914 0.016 0.000 2.867 178 V HA -0.204 3.916 4.120 0.000 0.000 0.260 178 V C 1.927 178.036 176.094 0.025 0.000 1.099 178 V CA 2.512 64.827 62.300 0.025 0.000 1.122 178 V CB -0.915 30.929 31.823 0.036 0.000 0.708 178 V HN 0.576 nan 8.190 nan 0.000 0.490 179 S N 0.361 116.073 115.700 0.020 0.000 2.453 179 S HA -0.092 4.378 4.470 0.000 0.000 0.231 179 S C 1.816 176.425 174.600 0.014 0.000 1.005 179 S CA 1.151 59.363 58.200 0.020 0.000 0.949 179 S CB -0.156 63.054 63.200 0.016 0.000 0.774 179 S HN 0.863 nan 8.310 nan 0.000 0.510 180 S N 0.720 116.424 115.700 0.005 0.000 2.556 180 S HA 0.313 4.783 4.470 0.000 0.000 0.216 180 S C 0.412 175.004 174.600 -0.013 0.000 0.970 180 S CA -0.486 57.710 58.200 -0.005 0.000 0.912 180 S CB -0.571 62.621 63.200 -0.012 0.000 0.790 180 S HN 0.396 nan 8.310 nan 0.000 0.504 181 I N 2.958 123.525 120.570 -0.005 0.000 2.505 181 I HA 0.204 4.374 4.170 0.000 0.000 0.287 181 I C 0.052 176.161 176.117 -0.012 0.000 1.104 181 I CA 0.004 61.297 61.300 -0.011 0.000 1.387 181 I CB 0.334 38.334 38.000 0.001 0.000 1.404 181 I HN 0.197 nan 8.210 nan 0.000 0.528 182 E N 5.765 125.939 120.200 -0.045 0.000 2.227 182 E HA 0.378 4.728 4.350 0.000 0.000 0.268 182 E C -0.126 176.407 176.600 -0.111 0.000 0.990 182 E CA -0.860 55.490 56.400 -0.085 0.000 0.856 182 E CB 0.914 30.535 29.700 -0.132 0.000 1.159 182 E HN 0.316 nan 8.360 nan 0.000 0.401 183 K N -0.288 119.995 120.400 -0.194 0.000 3.193 183 K HA -0.252 4.068 4.320 0.000 0.000 0.294 183 K C -0.104 176.651 176.600 0.259 0.000 1.185 183 K CA 0.220 56.380 56.287 -0.212 0.000 0.866 183 K CB -1.579 30.540 32.500 -0.635 0.000 1.227 183 K HN 0.333 nan 8.250 nan 0.000 0.467 184 L N 1.072 122.418 121.223 0.206 0.000 2.418 184 L HA 0.597 4.938 4.340 0.000 0.000 0.265 184 L C 0.019 177.100 176.870 0.351 0.000 1.143 184 L CA 0.127 55.064 54.840 0.161 0.000 0.809 184 L CB 0.428 42.467 42.059 -0.034 0.000 1.124 184 L HN 0.146 nan 8.230 nan 0.000 0.456 185 F N 1.455 121.440 119.950 0.058 0.000 2.877 185 F HA 0.797 5.324 4.527 0.000 0.000 0.319 185 F C -1.655 174.090 175.800 -0.091 0.000 1.174 185 F CA -1.286 56.748 58.000 0.057 0.000 0.903 185 F CB 1.025 39.998 39.000 -0.046 0.000 1.357 185 F HN 0.227 nan 8.300 nan 0.000 0.472 186 V N 0.644 120.584 119.914 0.042 0.000 2.733 186 V HA 0.373 4.493 4.120 0.000 0.000 0.306 186 V C -1.605 174.413 176.094 -0.127 0.000 1.084 186 V CA -0.777 61.456 62.300 -0.112 0.000 0.905 186 V CB 1.802 33.611 31.823 -0.024 0.000 1.010 186 V HN 0.802 nan 8.190 nan 0.000 0.424 187 W N 2.344 123.579 121.300 -0.108 0.000 2.509 187 W HA 0.776 5.436 4.660 0.000 0.000 0.351 187 W C 0.933 177.153 176.519 -0.499 0.000 1.107 187 W CA 0.862 58.084 57.345 -0.205 0.000 1.264 187 W CB 1.275 30.747 29.460 0.019 0.000 1.312 187 W HN 1.125 nan 8.180 nan 0.000 0.608 188 G N 1.118 109.275 108.800 -1.073 0.000 2.512 188 G HA2 -0.309 3.651 3.960 0.000 0.000 0.240 188 G HA3 -0.309 3.651 3.960 0.000 0.000 0.240 188 G C -0.424 174.026 174.900 -0.750 0.000 1.246 188 G CA -0.385 43.863 45.100 -1.420 0.000 0.919 188 G HN 0.763 nan 8.290 nan 0.000 0.577 189 N N 0.252 118.717 118.700 -0.392 0.000 2.525 189 N HA 0.243 4.983 4.740 0.000 0.000 0.271 189 N C 0.218 175.654 175.510 -0.123 0.000 1.194 189 N CA -0.342 52.594 53.050 -0.190 0.000 0.964 189 N CB 0.206 38.624 38.487 -0.114 0.000 1.126 189 N HN 0.686 nan 8.380 nan 0.000 0.452 190 H N 2.407 121.403 119.070 -0.123 0.000 3.118 190 H HA 0.150 4.706 4.556 0.000 0.000 0.266 190 H C -0.957 174.325 175.328 -0.075 0.000 1.465 190 H CA 0.004 55.997 56.048 -0.091 0.000 1.460 190 H CB -0.295 29.425 29.762 -0.071 0.000 1.661 190 H HN 0.582 nan 8.280 nan 0.000 0.516 191 S N 3.821 119.300 115.700 -0.368 0.000 2.727 191 S HA 0.288 4.758 4.470 0.000 0.000 0.278 191 S C -2.538 171.913 174.600 -0.248 0.000 1.186 191 S CA -1.003 57.017 58.200 -0.300 0.000 0.836 191 S CB 2.090 65.192 63.200 -0.162 0.000 1.186 191 S HN 0.298 nan 8.310 nan 0.000 0.499 192 P HA 0.076 nan 4.420 nan 0.000 0.229 192 P C 1.050 178.271 177.300 -0.131 0.000 1.160 192 P CA 0.987 63.995 63.100 -0.153 0.000 0.777 192 P CB -0.378 31.250 31.700 -0.121 0.000 0.814 193 T N 0.592 115.073 114.554 -0.122 0.000 3.113 193 T HA 0.029 4.380 4.350 0.000 0.000 0.263 193 T C 1.093 175.739 174.700 -0.090 0.000 1.143 193 T CA 0.208 62.246 62.100 -0.102 0.000 1.090 193 T CB -0.854 67.959 68.868 -0.091 0.000 0.922 193 T HN 0.218 nan 8.240 nan 0.000 0.521 194 M N 0.092 119.629 119.600 -0.105 0.000 2.240 194 M HA 0.231 4.711 4.480 0.000 0.000 0.317 194 M C -0.379 175.937 176.300 0.026 0.000 1.087 194 M CA -0.110 55.145 55.300 -0.075 0.000 1.176 194 M CB 0.019 32.549 32.600 -0.116 0.000 1.439 194 M HN -0.020 nan 8.290 nan 0.000 0.452 195 Y N 1.606 121.863 120.300 -0.071 0.000 2.526 195 Y HA 0.693 5.243 4.550 0.000 0.000 0.328 195 Y C -1.141 174.783 175.900 0.039 0.000 0.995 195 Y CA -2.063 56.026 58.100 -0.019 0.000 1.304 195 Y CB 0.389 38.858 38.460 0.015 0.000 1.096 195 Y HN 1.002 nan 8.280 nan 0.000 0.499 196 A N 4.434 127.138 122.820 -0.194 0.000 2.444 196 A HA 0.247 4.567 4.320 0.000 0.000 0.273 196 A C -0.279 177.081 177.584 -0.372 0.000 1.136 196 A CA -0.116 51.744 52.037 -0.295 0.000 0.799 196 A CB -0.156 18.621 19.000 -0.372 0.000 1.081 196 A HN 0.668 nan 8.150 nan 0.000 0.509 197 D N 3.018 123.053 120.400 -0.608 0.000 2.443 197 D HA 0.230 4.870 4.640 0.000 0.000 0.221 197 D C 0.290 176.443 176.300 -0.245 0.000 1.097 197 D CA -0.297 53.362 54.000 -0.568 0.000 0.865 197 D CB 0.486 40.757 40.800 -0.881 0.000 1.034 197 D HN 0.564 nan 8.370 nan 0.000 0.511 198 Y N 3.241 123.487 120.300 -0.089 0.000 2.466 198 Y HA 0.304 4.854 4.550 0.000 0.000 0.272 198 Y C 1.414 177.309 175.900 -0.008 0.000 1.169 198 Y CA -0.315 57.741 58.100 -0.073 0.000 1.285 198 Y CB -0.455 37.904 38.460 -0.168 0.000 1.078 198 Y HN 0.164 nan 8.280 nan 0.000 0.523 199 R N -0.558 120.042 120.500 0.166 0.000 2.200 199 R HA -0.149 4.191 4.340 0.000 0.000 0.234 199 R C 0.671 176.840 176.300 -0.219 0.000 1.127 199 R CA 2.041 58.091 56.100 -0.083 0.000 0.989 199 R CB -0.431 29.928 30.300 0.098 0.000 0.869 199 R HN 0.421 nan 8.270 nan 0.000 0.459 200 Y N -0.594 119.788 120.300 0.137 0.000 2.444 200 Y HA 0.373 4.923 4.550 0.000 0.000 0.249 200 Y C 0.890 176.798 175.900 0.012 0.000 1.134 200 Y CA -0.403 57.798 58.100 0.168 0.000 1.261 200 Y CB 0.360 39.104 38.460 0.473 0.000 1.143 200 Y HN -0.019 nan 8.280 nan 0.000 0.523 201 A N 0.963 123.832 122.820 0.082 0.000 2.483 201 A HA 0.374 4.694 4.320 0.000 0.000 0.238 201 A C -0.126 177.409 177.584 -0.081 0.000 1.070 201 A CA 0.191 52.222 52.037 -0.011 0.000 0.770 201 A CB 0.109 19.104 19.000 -0.009 0.000 1.008 201 A HN 0.465 nan 8.150 nan 0.000 0.497 202 Q N 0.051 119.797 119.800 -0.089 0.000 2.340 202 Q HA 0.608 4.948 4.340 0.000 0.000 0.276 202 Q C -1.556 174.398 176.000 -0.077 0.000 1.048 202 Q CA -0.331 55.417 55.803 -0.093 0.000 0.832 202 Q CB 2.508 31.187 28.738 -0.098 0.000 1.373 202 Q HN 0.661 nan 8.270 nan 0.000 0.409 203 I N 2.355 122.882 120.570 -0.071 0.000 2.420 203 I HA 0.230 4.400 4.170 0.000 0.000 0.282 203 I C -0.735 175.351 176.117 -0.052 0.000 1.019 203 I CA -0.351 60.916 61.300 -0.056 0.000 1.130 203 I CB 1.382 39.349 38.000 -0.055 0.000 1.262 203 I HN 0.697 nan 8.210 nan 0.000 0.454 204 D N 5.114 125.488 120.400 -0.044 0.000 2.835 204 D HA -0.182 4.458 4.640 0.000 0.000 0.230 204 D C 1.115 177.391 176.300 -0.041 0.000 1.130 204 D CA 1.339 55.316 54.000 -0.038 0.000 0.738 204 D CB -0.992 39.788 40.800 -0.034 0.000 1.090 204 D HN 1.126 nan 8.370 nan 0.000 0.433 205 G N -0.803 107.967 108.800 -0.049 0.000 2.267 205 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 205 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 205 G C 0.541 175.409 174.900 -0.054 0.000 0.998 205 G CA 0.765 45.835 45.100 -0.049 0.000 0.620 205 G HN 1.292 nan 8.290 nan 0.000 0.529 206 A N 0.350 123.135 122.820 -0.058 0.000 2.388 206 A HA 0.684 5.004 4.320 0.000 0.000 0.257 206 A C 0.899 178.431 177.584 -0.086 0.000 1.095 206 A CA 1.143 53.140 52.037 -0.067 0.000 0.791 206 A CB 0.694 19.656 19.000 -0.064 0.000 1.029 206 A HN 1.729 nan 8.150 nan 0.000 0.489 207 S N 2.365 118.007 115.700 -0.098 0.000 2.443 207 S HA 0.182 4.653 4.470 0.000 0.000 0.284 207 S C 1.227 175.730 174.600 -0.162 0.000 1.206 207 S CA -0.424 57.696 58.200 -0.133 0.000 1.074 207 S CB -0.075 63.042 63.200 -0.139 0.000 0.963 207 S HN 0.634 nan 8.310 nan 0.000 0.501 208 V N 6.602 126.408 119.914 -0.180 0.000 2.287 208 V HA -0.188 3.932 4.120 0.000 0.000 0.248 208 V C 2.648 178.575 176.094 -0.278 0.000 1.053 208 V CA 2.336 64.520 62.300 -0.193 0.000 1.027 208 V CB -0.787 30.938 31.823 -0.164 0.000 0.646 208 V HN 0.952 nan 8.190 nan 0.000 0.447 209 K N -0.078 120.046 120.400 -0.460 0.000 2.063 209 K HA -0.255 4.066 4.320 0.000 0.000 0.208 209 K C 1.716 178.148 176.600 -0.281 0.000 1.048 209 K CA 2.092 58.001 56.287 -0.631 0.000 0.928 209 K CB -0.222 31.831 32.500 -0.745 0.000 0.713 209 K HN 0.474 nan 8.250 nan 0.000 0.442 210 D N 0.109 120.380 120.400 -0.215 0.000 2.277 210 D HA -0.071 4.569 4.640 0.000 0.000 0.208 210 D C 1.883 178.110 176.300 -0.121 0.000 0.962 210 D CA 0.856 54.773 54.000 -0.139 0.000 0.865 210 D CB 0.053 40.783 40.800 -0.117 0.000 0.939 210 D HN 0.356 nan 8.370 nan 0.000 0.510 211 M N -0.163 119.353 119.600 -0.139 0.000 2.098 211 M HA -0.089 4.391 4.480 0.000 0.000 0.262 211 M C 1.959 178.168 176.300 -0.151 0.000 1.072 211 M CA 0.992 56.212 55.300 -0.133 0.000 1.133 211 M CB -0.209 32.307 32.600 -0.141 0.000 1.344 211 M HN -0.056 nan 8.290 nan 0.000 0.414 212 I N 0.907 121.366 120.570 -0.185 0.000 2.208 212 I HA -0.295 3.875 4.170 0.000 0.000 0.245 212 I C 1.183 177.222 176.117 -0.130 0.000 1.097 212 I CA 1.130 62.288 61.300 -0.237 0.000 1.363 212 I CB -0.822 37.017 38.000 -0.268 0.000 1.051 212 I HN 0.528 nan 8.210 nan 0.000 0.413 213 N N 1.282 119.936 118.700 -0.076 0.000 2.716 213 N HA -0.249 4.491 4.740 0.000 0.000 0.250 213 N C -0.631 174.876 175.510 -0.004 0.000 1.033 213 N CA 0.676 53.700 53.050 -0.043 0.000 0.727 213 N CB -0.771 37.680 38.487 -0.059 0.000 0.950 213 N HN 0.420 nan 8.380 nan 0.000 0.541 214 D N -0.053 120.382 120.400 0.058 0.000 2.354 214 D HA 0.190 4.830 4.640 0.000 0.000 0.230 214 D C 0.071 176.497 176.300 0.209 0.000 1.361 214 D CA -0.493 53.569 54.000 0.104 0.000 0.992 214 D CB 0.783 41.630 40.800 0.079 0.000 1.409 214 D HN 0.063 nan 8.370 nan 0.000 0.573 215 D N 1.904 122.387 120.400 0.138 0.000 2.312 215 D HA -0.033 4.607 4.640 0.000 0.000 0.211 215 D C 1.669 177.993 176.300 0.039 0.000 0.964 215 D CA 0.580 54.641 54.000 0.101 0.000 0.877 215 D CB 0.476 41.282 40.800 0.009 0.000 0.924 215 D HN 0.496 nan 8.370 nan 0.000 0.515 216 A N 0.046 122.907 122.820 0.069 0.000 2.014 216 A HA -0.123 4.197 4.320 0.000 0.000 0.218 216 A C 1.986 179.624 177.584 0.090 0.000 1.163 216 A CA 0.525 52.589 52.037 0.044 0.000 0.652 216 A CB -0.778 18.254 19.000 0.053 0.000 0.808 216 A HN 0.358 nan 8.150 nan 0.000 0.449 217 W N 1.175 122.461 121.300 -0.023 0.000 2.409 217 W HA -0.111 4.549 4.660 0.000 0.000 0.299 217 W C 1.983 178.489 176.519 -0.021 0.000 1.203 217 W CA 1.405 58.743 57.345 -0.012 0.000 1.298 217 W CB -0.264 29.192 29.460 -0.008 0.000 1.127 217 W HN 0.459 nan 8.180 nan 0.000 0.528 218 N N 0.478 119.167 118.700 -0.018 0.000 2.013 218 N HA -0.242 4.499 4.740 0.000 0.000 0.195 218 N C 1.887 177.263 175.510 -0.223 0.000 1.051 218 N CA 2.295 55.164 53.050 -0.300 0.000 0.851 218 N CB -0.338 37.993 38.487 -0.261 0.000 1.044 218 N HN 0.201 nan 8.380 nan 0.000 0.422 219 R N 0.083 120.491 120.500 -0.153 0.000 2.081 219 R HA -0.073 4.267 4.340 0.000 0.000 0.235 219 R C 1.170 177.425 176.300 -0.076 0.000 1.131 219 R CA 1.618 57.671 56.100 -0.078 0.000 0.960 219 R CB -0.141 30.074 30.300 -0.142 0.000 0.856 219 R HN 0.406 nan 8.270 nan 0.000 0.436 220 D N -1.226 119.109 120.400 -0.108 0.000 2.346 220 D HA 0.024 4.664 4.640 0.000 0.000 0.206 220 D C 1.119 177.328 176.300 -0.151 0.000 1.001 220 D CA 0.868 54.810 54.000 -0.097 0.000 0.871 220 D CB 0.531 41.303 40.800 -0.046 0.000 0.943 220 D HN 0.157 nan 8.370 nan 0.000 0.518 221 T N -0.442 113.934 114.554 -0.297 0.000 3.221 221 T HA 0.045 4.395 4.350 0.000 0.000 0.250 221 T C 1.362 175.777 174.700 -0.475 0.000 0.988 221 T CA -0.383 61.501 62.100 -0.361 0.000 1.163 221 T CB -0.177 68.465 68.868 -0.378 0.000 1.098 221 T HN -0.050 nan 8.240 nan 0.000 0.422 222 F N 2.542 121.834 119.950 -1.097 0.000 2.046 222 F HA -0.040 4.487 4.527 0.000 0.000 0.297 222 F C 1.869 177.376 175.800 -0.489 0.000 1.123 222 F CA 1.140 58.555 58.000 -0.976 0.000 1.199 222 F CB -0.755 37.373 39.000 -1.454 0.000 0.972 222 F HN -0.024 nan 8.300 nan 0.000 0.474 223 L N 0.553 121.470 121.223 -0.509 0.000 2.017 223 L HA -0.115 4.226 4.340 0.000 0.000 0.208 223 L C -0.533 176.143 176.870 -0.323 0.000 1.073 223 L CA 2.235 56.813 54.840 -0.437 0.000 0.745 223 L CB -2.075 39.901 42.059 -0.138 0.000 0.894 223 L HN 0.082 nan 8.230 nan 0.000 0.432 224 P HA -0.058 nan 4.420 nan 0.000 0.219 224 P C 1.613 178.808 177.300 -0.176 0.000 1.150 224 P CA 1.203 64.199 63.100 -0.173 0.000 0.814 224 P CB 0.022 31.644 31.700 -0.130 0.000 0.787 225 T N -0.759 113.673 114.554 -0.203 0.000 2.701 225 T HA -0.088 4.262 4.350 0.000 0.000 0.263 225 T C 1.848 176.443 174.700 -0.175 0.000 1.040 225 T CA 1.228 63.236 62.100 -0.153 0.000 1.147 225 T CB -0.993 67.805 68.868 -0.117 0.000 0.865 225 T HN -0.151 nan 8.240 nan 0.000 0.426 226 V N 1.481 121.224 119.914 -0.285 0.000 2.255 226 V HA -0.136 3.985 4.120 0.000 0.000 0.247 226 V C 2.901 178.864 176.094 -0.219 0.000 1.051 226 V CA 2.096 64.225 62.300 -0.285 0.000 1.018 226 V CB -1.411 30.108 31.823 -0.505 0.000 0.641 226 V HN 0.620 nan 8.190 nan 0.000 0.445 227 G N -0.738 107.920 108.800 -0.238 0.000 2.475 227 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 227 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 227 G C 1.386 176.199 174.900 -0.146 0.000 1.125 227 G CA 0.785 45.775 45.100 -0.184 0.000 0.755 227 G HN 0.500 nan 8.290 nan 0.000 0.565 228 K N -0.458 119.867 120.400 -0.125 0.000 2.618 228 K HA 0.225 4.545 4.320 0.000 0.000 0.207 228 K C 1.769 178.326 176.600 -0.071 0.000 1.058 228 K CA -0.474 55.758 56.287 -0.092 0.000 1.086 228 K CB 0.739 33.192 32.500 -0.078 0.000 0.827 228 K HN 0.046 nan 8.250 nan 0.000 0.481 229 R N 0.962 121.417 120.500 -0.075 0.000 2.075 229 R HA -0.054 4.286 4.340 0.000 0.000 0.232 229 R C 1.874 178.159 176.300 -0.025 0.000 1.126 229 R CA 2.042 58.115 56.100 -0.046 0.000 0.963 229 R CB -0.805 29.469 30.300 -0.043 0.000 0.858 229 R HN 0.302 nan 8.270 nan 0.000 0.435 230 G N -0.214 108.570 108.800 -0.026 0.000 2.476 230 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 230 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 230 G C 1.562 176.458 174.900 -0.007 0.000 1.164 230 G CA 1.024 46.120 45.100 -0.005 0.000 0.768 230 G HN 0.503 nan 8.290 nan 0.000 0.560 231 A N 0.936 123.744 122.820 -0.020 0.000 1.969 231 A HA 0.326 4.646 4.320 0.000 0.000 0.218 231 A C 2.772 180.349 177.584 -0.012 0.000 1.169 231 A CA 2.085 54.112 52.037 -0.016 0.000 0.635 231 A CB -0.623 18.362 19.000 -0.026 0.000 0.810 231 A HN 0.820 nan 8.150 nan 0.000 0.445 232 A N 0.009 122.821 122.820 -0.014 0.000 1.969 232 A HA -0.024 4.296 4.320 0.000 0.000 0.218 232 A C 1.931 179.515 177.584 -0.000 0.000 1.169 232 A CA 1.432 53.464 52.037 -0.009 0.000 0.635 232 A CB -0.424 18.570 19.000 -0.011 0.000 0.810 232 A HN 0.420 nan 8.150 nan 0.000 0.445 233 I N 0.034 120.606 120.570 0.003 0.000 2.315 233 I HA -0.193 3.978 4.170 0.000 0.000 0.248 233 I C 2.218 178.341 176.117 0.010 0.000 1.117 233 I CA 1.240 62.546 61.300 0.010 0.000 1.404 233 I CB -1.075 36.934 38.000 0.016 0.000 1.071 233 I HN 0.314 nan 8.210 nan 0.000 0.419 234 I N 1.330 121.904 120.570 0.007 0.000 2.676 234 I HA -0.252 3.918 4.170 0.000 0.000 0.259 234 I C 2.183 178.302 176.117 0.004 0.000 1.194 234 I CA 1.291 62.595 61.300 0.007 0.000 1.473 234 I CB -0.409 37.595 38.000 0.006 0.000 1.096 234 I HN 0.284 nan 8.210 nan 0.000 0.443 235 D N 1.527 121.929 120.400 0.002 0.000 2.123 235 D HA -0.143 4.497 4.640 0.000 0.000 0.200 235 D C 2.069 178.371 176.300 0.003 0.000 0.976 235 D CA 1.412 55.412 54.000 0.001 0.000 0.831 235 D CB 0.055 40.854 40.800 -0.001 0.000 0.974 235 D HN 0.222 nan 8.370 nan 0.000 0.469 236 A N 0.465 123.288 122.820 0.005 0.000 1.831 236 A HA 0.055 4.375 4.320 0.000 0.000 0.213 236 A C 2.394 179.983 177.584 0.008 0.000 1.223 236 A CA 1.034 53.075 52.037 0.007 0.000 0.604 236 A CB -0.512 18.494 19.000 0.009 0.000 0.878 236 A HN 0.135 nan 8.150 nan 0.000 0.450 237 R N -1.477 119.029 120.500 0.009 0.000 2.115 237 R HA 0.041 4.382 4.340 0.000 0.000 0.230 237 R C 1.573 177.877 176.300 0.008 0.000 1.111 237 R CA 0.878 56.984 56.100 0.010 0.000 0.976 237 R CB -0.249 30.059 30.300 0.013 0.000 0.870 237 R HN 0.816 nan 8.270 nan 0.000 0.445 238 G N 0.201 109.006 108.800 0.007 0.000 2.199 238 G HA2 -0.285 3.676 3.960 0.000 0.000 0.254 238 G HA3 -0.285 3.676 3.960 0.000 0.000 0.254 238 G C 0.173 175.077 174.900 0.007 0.000 0.982 238 G CA 0.293 45.396 45.100 0.005 0.000 0.632 238 G HN 0.342 nan 8.290 nan 0.000 0.529 239 V N -2.539 117.381 119.914 0.010 0.000 3.078 239 V HA 0.914 5.034 4.120 0.000 0.000 0.311 239 V C 0.757 176.862 176.094 0.019 0.000 1.138 239 V CA -0.083 62.225 62.300 0.013 0.000 1.007 239 V CB 1.243 33.072 31.823 0.011 0.000 1.045 239 V HN 0.669 nan 8.190 nan 0.000 0.432 240 S N 1.573 117.287 115.700 0.024 0.000 2.687 240 S HA 0.155 4.625 4.470 0.000 0.000 0.248 240 S C 0.810 175.431 174.600 0.035 0.000 1.390 240 S CA 0.253 58.471 58.200 0.031 0.000 0.963 240 S CB 0.116 63.338 63.200 0.038 0.000 0.957 240 S HN 1.568 nan 8.310 nan 0.000 0.584 241 S N 0.022 115.746 115.700 0.041 0.000 3.700 241 S HA 0.533 5.003 4.470 0.000 0.000 0.192 241 S C 0.853 175.484 174.600 0.052 0.000 1.430 241 S CA -0.291 57.935 58.200 0.044 0.000 0.999 241 S CB 0.212 63.439 63.200 0.044 0.000 1.411 241 S HN 0.743 nan 8.310 nan 0.000 0.491 242 A N 3.240 126.093 122.820 0.055 0.000 1.851 242 A HA 0.128 4.448 4.320 0.000 0.000 0.216 242 A C 2.440 180.066 177.584 0.070 0.000 1.195 242 A CA 1.633 53.711 52.037 0.068 0.000 0.622 242 A CB -1.495 17.553 19.000 0.080 0.000 0.831 242 A HN 1.092 nan 8.150 nan 0.000 0.444 243 A N 0.140 123.000 122.820 0.066 0.000 1.883 243 A HA -0.136 4.184 4.320 0.000 0.000 0.217 243 A C 2.512 180.127 177.584 0.053 0.000 1.186 243 A CA 2.723 54.796 52.037 0.061 0.000 0.624 243 A CB -1.064 17.967 19.000 0.052 0.000 0.822 243 A HN 0.993 nan 8.150 nan 0.000 0.444 244 S N 0.017 115.747 115.700 0.049 0.000 2.406 244 S HA 0.140 4.610 4.470 0.000 0.000 0.228 244 S C 2.076 176.706 174.600 0.050 0.000 1.020 244 S CA 1.093 59.322 58.200 0.048 0.000 0.965 244 S CB -0.589 62.639 63.200 0.047 0.000 0.798 244 S HN 0.854 nan 8.310 nan 0.000 0.488 245 A N 2.059 124.908 122.820 0.049 0.000 1.930 245 A HA 0.373 4.693 4.320 0.000 0.000 0.217 245 A C 2.460 180.067 177.584 0.038 0.000 1.175 245 A CA 1.464 53.525 52.037 0.039 0.000 0.627 245 A CB -1.300 17.721 19.000 0.035 0.000 0.815 245 A HN 0.765 nan 8.150 nan 0.000 0.443 246 A N 0.034 122.884 122.820 0.050 0.000 2.015 246 A HA -0.169 4.151 4.320 0.000 0.000 0.219 246 A C 1.882 179.497 177.584 0.052 0.000 1.163 246 A CA 1.861 53.932 52.037 0.055 0.000 0.646 246 A CB -0.699 18.343 19.000 0.071 0.000 0.806 246 A HN 0.674 nan 8.150 nan 0.000 0.448 247 N N -0.137 118.592 118.700 0.049 0.000 2.250 247 N HA 0.017 4.757 4.740 0.000 0.000 0.181 247 N C 1.742 177.283 175.510 0.051 0.000 1.017 247 N CA 1.346 54.423 53.050 0.045 0.000 0.866 247 N CB -0.278 38.233 38.487 0.041 0.000 0.985 247 N HN 0.304 nan 8.380 nan 0.000 0.429 248 A N 0.441 123.294 122.820 0.055 0.000 1.902 248 A HA 0.014 4.334 4.320 0.000 0.000 0.217 248 A C 2.304 179.939 177.584 0.084 0.000 1.181 248 A CA 1.769 53.845 52.037 0.065 0.000 0.623 248 A CB -1.206 17.826 19.000 0.053 0.000 0.818 248 A HN 0.442 nan 8.150 nan 0.000 0.443 249 A N -0.318 122.539 122.820 0.062 0.000 1.969 249 A HA 0.003 4.323 4.320 0.000 0.000 0.218 249 A C 2.000 179.656 177.584 0.119 0.000 1.169 249 A CA 1.424 53.500 52.037 0.065 0.000 0.635 249 A CB -0.411 18.605 19.000 0.027 0.000 0.810 249 A HN 0.407 nan 8.150 nan 0.000 0.445 250 I N 0.563 121.191 120.570 0.097 0.000 2.202 250 I HA -0.184 3.987 4.170 0.000 0.000 0.242 250 I C 1.801 178.006 176.117 0.146 0.000 1.091 250 I CA 1.569 62.933 61.300 0.106 0.000 1.368 250 I CB -1.428 36.609 38.000 0.062 0.000 1.058 250 I HN 0.276 nan 8.210 nan 0.000 0.410 251 D N -0.348 120.115 120.400 0.105 0.000 2.097 251 D HA -0.215 4.425 4.640 0.000 0.000 0.195 251 D C 2.156 178.559 176.300 0.172 0.000 0.989 251 D CA 1.184 55.238 54.000 0.089 0.000 0.827 251 D CB -0.531 40.296 40.800 0.046 0.000 0.966 251 D HN 0.355 nan 8.370 nan 0.000 0.456 252 H N 1.023 120.139 119.070 0.076 0.000 2.251 252 H HA -0.130 4.426 4.556 0.000 0.000 0.294 252 H C 2.100 177.568 175.328 0.233 0.000 1.078 252 H CA 1.257 57.356 56.048 0.086 0.000 1.246 252 H CB -0.230 29.559 29.762 0.045 0.000 1.358 252 H HN 0.021 nan 8.280 nan 0.000 0.488 253 I N 0.864 121.740 120.570 0.510 0.000 2.226 253 I HA -0.264 3.906 4.170 0.000 0.000 0.245 253 I C 2.719 179.015 176.117 0.300 0.000 1.100 253 I CA 1.322 62.890 61.300 0.446 0.000 1.374 253 I CB -1.617 36.540 38.000 0.262 0.000 1.057 253 I HN 0.462 nan 8.210 nan 0.000 0.413 254 H N 1.631 120.793 119.070 0.152 0.000 2.319 254 H HA -0.192 4.364 4.556 0.000 0.000 0.299 254 H C 1.628 177.018 175.328 0.103 0.000 1.092 254 H CA 2.147 58.252 56.048 0.095 0.000 1.302 254 H CB 0.104 29.909 29.762 0.071 0.000 1.373 254 H HN 0.273 nan 8.280 nan 0.000 0.497 255 D N -0.207 120.400 120.400 0.345 0.000 2.117 255 D HA -0.142 4.498 4.640 0.000 0.000 0.198 255 D C 2.115 178.545 176.300 0.217 0.000 0.982 255 D CA 0.516 54.661 54.000 0.241 0.000 0.828 255 D CB -0.713 40.167 40.800 0.134 0.000 0.967 255 D HN 0.423 nan 8.370 nan 0.000 0.464 256 W N 1.790 123.084 121.300 -0.011 0.000 2.335 256 W HA -0.186 4.474 4.660 0.000 0.000 0.311 256 W C 2.046 178.564 176.519 -0.001 0.000 1.213 256 W CA 0.946 58.287 57.345 -0.006 0.000 1.274 256 W CB -0.759 28.708 29.460 0.012 0.000 1.148 256 W HN -0.194 nan 8.180 nan 0.000 0.498 257 V N 0.407 120.390 119.914 0.114 0.000 2.273 257 V HA -0.248 3.872 4.120 0.000 0.000 0.242 257 V C 2.264 178.317 176.094 -0.068 0.000 1.035 257 V CA 1.770 64.023 62.300 -0.078 0.000 1.013 257 V CB -1.084 30.656 31.823 -0.137 0.000 0.652 257 V HN -0.015 nan 8.190 nan 0.000 0.452 258 L N 0.154 121.308 121.223 -0.116 0.000 2.395 258 L HA 0.381 4.721 4.340 0.000 0.000 0.218 258 L C 1.060 177.913 176.870 -0.029 0.000 1.130 258 L CA 1.412 56.169 54.840 -0.138 0.000 0.826 258 L CB -0.998 40.851 42.059 -0.350 0.000 0.941 258 L HN 0.544 nan 8.230 nan 0.000 0.451 259 G N -1.230 107.593 108.800 0.039 0.000 2.675 259 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 259 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 259 G C 0.431 175.389 174.900 0.097 0.000 1.215 259 G CA -0.162 44.982 45.100 0.072 0.000 0.777 259 G HN 0.140 nan 8.290 nan 0.000 0.638 260 T N -1.156 113.455 114.554 0.096 0.000 3.069 260 T HA 0.576 4.926 4.350 0.000 0.000 0.252 260 T C 1.788 176.543 174.700 0.093 0.000 1.053 260 T CA 1.559 63.720 62.100 0.101 0.000 0.964 260 T CB 0.307 69.237 68.868 0.103 0.000 1.005 260 T HN 2.667 nan 8.240 nan 0.000 0.532 261 A N 0.423 123.291 122.820 0.080 0.000 2.783 261 A HA 0.110 4.430 4.320 0.000 0.000 0.292 261 A C 1.793 179.423 177.584 0.077 0.000 1.495 261 A CA 1.318 53.396 52.037 0.069 0.000 0.787 261 A CB -2.076 16.959 19.000 0.059 0.000 1.017 261 A HN 2.042 nan 8.150 nan 0.000 0.516 262 G N -1.876 106.985 108.800 0.102 0.000 2.313 262 G HA2 -0.221 3.740 3.960 0.000 0.000 0.215 262 G HA3 -0.221 3.740 3.960 0.000 0.000 0.215 262 G C 0.325 175.340 174.900 0.191 0.000 1.023 262 G CA 0.889 46.068 45.100 0.131 0.000 0.626 262 G HN 1.372 nan 8.290 nan 0.000 0.503 263 K N 0.363 120.851 120.400 0.146 0.000 2.380 263 K HA 0.240 4.560 4.320 0.000 0.000 0.267 263 K C -0.381 176.414 176.600 0.325 0.000 0.990 263 K CA -0.106 56.269 56.287 0.147 0.000 0.946 263 K CB 0.130 32.691 32.500 0.101 0.000 0.937 263 K HN 0.174 nan 8.250 nan 0.000 0.491 264 W N 1.219 122.541 121.300 0.037 0.000 2.438 264 W HA 0.373 5.033 4.660 0.000 0.000 0.324 264 W C 0.609 177.150 176.519 0.036 0.000 1.119 264 W CA -0.599 56.751 57.345 0.007 0.000 1.221 264 W CB 0.917 30.375 29.460 -0.003 0.000 1.253 264 W HN 0.522 nan 8.180 nan 0.000 0.555 265 T N 0.501 115.147 114.554 0.153 0.000 2.778 265 T HA 0.653 5.003 4.350 0.000 0.000 0.293 265 T C -0.968 173.626 174.700 -0.176 0.000 1.144 265 T CA -0.353 61.694 62.100 -0.090 0.000 1.010 265 T CB 1.292 70.050 68.868 -0.184 0.000 1.325 265 T HN 0.153 nan 8.240 nan 0.000 0.515 266 T N 2.437 116.759 114.554 -0.387 0.000 2.823 266 T HA 0.739 5.089 4.350 0.000 0.000 0.279 266 T C -0.725 173.824 174.700 -0.250 0.000 0.998 266 T CA -0.549 61.428 62.100 -0.206 0.000 0.994 266 T CB 0.912 69.764 68.868 -0.026 0.000 0.960 266 T HN 0.502 nan 8.240 nan 0.000 0.448 267 M N 1.769 121.229 119.600 -0.233 0.000 2.324 267 M HA 0.447 4.928 4.480 0.000 0.000 0.288 267 M C 0.181 176.383 176.300 -0.163 0.000 1.097 267 M CA -0.810 54.322 55.300 -0.280 0.000 0.928 267 M CB 2.430 34.673 32.600 -0.596 0.000 1.648 267 M HN 0.782 nan 8.290 nan 0.000 0.460 268 G N 4.607 113.356 108.800 -0.085 0.000 2.444 268 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 268 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 268 G C -0.466 174.411 174.900 -0.038 0.000 1.032 268 G CA -0.325 44.758 45.100 -0.028 0.000 1.137 268 G HN 0.736 nan 8.290 nan 0.000 0.430 269 I N 0.268 120.852 120.570 0.024 0.000 2.957 269 I HA 0.684 4.854 4.170 0.000 0.000 0.310 269 I C -2.862 173.375 176.117 0.201 0.000 1.063 269 I CA -3.572 57.713 61.300 -0.025 0.000 1.033 269 I CB 2.716 40.493 38.000 -0.373 0.000 1.230 269 I HN 0.060 nan 8.210 nan 0.000 0.447 270 P HA 0.089 nan 4.420 nan 0.000 0.271 270 P C -0.359 177.080 177.300 0.232 0.000 1.226 270 P CA 0.106 63.358 63.100 0.253 0.000 0.765 270 P CB 0.906 32.751 31.700 0.241 0.000 0.835 271 S N 2.497 118.359 115.700 0.269 0.000 2.568 271 S HA 0.039 4.509 4.470 0.000 0.000 0.282 271 S C 0.804 175.459 174.600 0.093 0.000 1.338 271 S CA -0.114 58.218 58.200 0.221 0.000 1.045 271 S CB 0.053 63.411 63.200 0.263 0.000 0.873 271 S HN 0.509 nan 8.310 nan 0.000 0.516 272 D N 1.583 121.984 120.400 0.001 0.000 2.440 272 D HA 0.236 4.876 4.640 0.000 0.000 0.216 272 D C 1.061 177.346 176.300 -0.025 0.000 1.150 272 D CA 0.444 54.435 54.000 -0.015 0.000 0.832 272 D CB -0.367 40.401 40.800 -0.054 0.000 0.992 272 D HN 0.876 nan 8.370 nan 0.000 0.502 273 G N -0.078 108.723 108.800 0.001 0.000 2.176 273 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 273 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 273 G C 0.298 175.186 174.900 -0.020 0.000 0.986 273 G CA 0.077 45.175 45.100 -0.003 0.000 0.643 273 G HN 0.370 nan 8.290 nan 0.000 0.522 274 S N -0.186 115.483 115.700 -0.052 0.000 2.572 274 S HA 0.435 4.905 4.470 0.000 0.000 0.279 274 S C 0.781 175.465 174.600 0.141 0.000 1.341 274 S CA 0.646 58.773 58.200 -0.121 0.000 1.043 274 S CB 0.169 63.205 63.200 -0.272 0.000 0.887 274 S HN 0.929 nan 8.310 nan 0.000 0.516 275 Y N 0.080 120.465 120.300 0.143 0.000 4.409 275 Y HA -0.284 4.267 4.550 0.000 0.000 0.228 275 Y C 1.430 177.331 175.900 0.002 0.000 1.108 275 Y CA 1.121 59.292 58.100 0.119 0.000 1.955 275 Y CB -2.033 36.588 38.460 0.269 0.000 1.615 275 Y HN 1.177 nan 8.280 nan 0.000 0.665 276 G N -0.942 107.891 108.800 0.054 0.000 2.148 276 G HA2 -0.307 3.654 3.960 0.000 0.000 0.254 276 G HA3 -0.307 3.654 3.960 0.000 0.000 0.254 276 G C 0.042 174.922 174.900 -0.033 0.000 0.981 276 G CA 0.032 45.132 45.100 -0.001 0.000 0.670 276 G HN 0.392 nan 8.290 nan 0.000 0.528 277 I N 1.177 121.740 120.570 -0.012 0.000 2.416 277 I HA 0.256 4.426 4.170 0.000 0.000 0.288 277 I C -1.710 174.384 176.117 -0.038 0.000 1.051 277 I CA -2.999 58.224 61.300 -0.128 0.000 1.375 277 I CB 0.313 38.151 38.000 -0.269 0.000 1.407 277 I HN -0.154 nan 8.210 nan 0.000 0.516 278 P HA -0.003 nan 4.420 nan 0.000 0.265 278 P C -0.072 177.244 177.300 0.027 0.000 1.187 278 P CA 0.122 63.213 63.100 -0.015 0.000 0.766 278 P CB 0.502 32.185 31.700 -0.029 0.000 0.820 279 E N 1.415 121.640 120.200 0.041 0.000 2.415 279 E HA 0.182 4.532 4.350 0.000 0.000 0.262 279 E C 1.290 177.957 176.600 0.113 0.000 1.038 279 E CA 0.814 57.257 56.400 0.071 0.000 0.921 279 E CB -0.069 29.663 29.700 0.053 0.000 0.950 279 E HN 0.772 nan 8.360 nan 0.000 0.438 280 G N 1.591 110.483 108.800 0.154 0.000 2.184 280 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 280 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 280 G C 0.219 175.300 174.900 0.302 0.000 0.975 280 G CA 0.190 45.433 45.100 0.238 0.000 0.642 280 G HN 0.398 nan 8.290 nan 0.000 0.536 281 V N 3.147 123.171 119.914 0.184 0.000 2.385 281 V HA 0.333 4.453 4.120 0.000 0.000 0.269 281 V C 1.016 177.262 176.094 0.252 0.000 1.043 281 V CA -0.994 61.380 62.300 0.123 0.000 0.906 281 V CB 1.165 33.023 31.823 0.058 0.000 0.995 281 V HN 0.259 nan 8.190 nan 0.000 0.467 282 I N 6.164 126.881 120.570 0.245 0.000 2.662 282 I HA 0.165 4.336 4.170 0.000 0.000 0.285 282 I C -0.225 176.070 176.117 0.298 0.000 1.161 282 I CA 0.786 62.238 61.300 0.254 0.000 1.415 282 I CB -0.715 37.400 38.000 0.190 0.000 1.385 282 I HN 0.482 nan 8.210 nan 0.000 0.552 283 F N 3.715 123.743 119.950 0.130 0.000 2.581 283 F HA 0.590 5.117 4.527 0.000 0.000 0.311 283 F C 0.607 176.407 175.800 -0.000 0.000 1.113 283 F CA -0.738 57.281 58.000 0.032 0.000 0.935 283 F CB 1.896 40.873 39.000 -0.039 0.000 1.232 283 F HN 0.487 nan 8.300 nan 0.000 0.445 284 G N 4.274 112.782 108.800 -0.486 0.000 2.299 284 G HA2 0.342 4.302 3.960 0.000 0.000 0.256 284 G HA3 0.342 4.302 3.960 0.000 0.000 0.256 284 G C -1.500 173.286 174.900 -0.189 0.000 1.259 284 G CA 0.334 45.260 45.100 -0.289 0.000 0.943 284 G HN 0.389 nan 8.290 nan 0.000 0.479 285 F N 3.013 122.917 119.950 -0.078 0.000 2.601 285 F HA 0.459 4.987 4.527 0.000 0.000 0.309 285 F C -2.099 173.442 175.800 -0.431 0.000 1.089 285 F CA -2.150 55.730 58.000 -0.200 0.000 0.940 285 F CB 3.278 42.261 39.000 -0.029 0.000 1.273 285 F HN 0.256 nan 8.300 nan 0.000 0.450 286 P HA 0.308 nan 4.420 nan 0.000 0.282 286 P C -1.173 175.848 177.300 -0.465 0.000 1.262 286 P CA -0.093 62.638 63.100 -0.616 0.000 0.773 286 P CB 1.359 32.192 31.700 -1.445 0.000 0.879 287 V N 0.741 120.469 119.914 -0.309 0.000 3.040 287 V HA 0.878 4.998 4.120 0.000 0.000 0.312 287 V C -0.215 175.780 176.094 -0.165 0.000 1.115 287 V CA -0.910 61.238 62.300 -0.252 0.000 0.998 287 V CB 1.807 33.506 31.823 -0.206 0.000 1.042 287 V HN 0.635 nan 8.190 nan 0.000 0.433 288 T N -0.307 114.181 114.554 -0.110 0.000 2.856 288 T HA 0.798 5.148 4.350 0.000 0.000 0.283 288 T C -0.084 174.636 174.700 0.034 0.000 1.008 288 T CA 0.037 62.137 62.100 0.000 0.000 0.997 288 T CB 1.486 70.376 68.868 0.036 0.000 0.992 288 T HN 1.550 nan 8.240 nan 0.000 0.454 289 T N -0.338 114.256 114.554 0.066 0.000 2.918 289 T HA 0.796 5.146 4.350 0.000 0.000 0.286 289 T C -0.742 174.010 174.700 0.085 0.000 1.026 289 T CA -0.732 61.429 62.100 0.102 0.000 1.031 289 T CB 1.879 70.830 68.868 0.139 0.000 1.046 289 T HN 1.031 nan 8.240 nan 0.000 0.479 290 E N 0.839 121.088 120.200 0.082 0.000 2.472 290 E HA 0.196 4.546 4.350 0.000 0.000 0.290 290 E C -0.826 175.791 176.600 0.028 0.000 1.059 290 E CA -0.635 55.794 56.400 0.048 0.000 0.861 290 E CB 0.696 30.416 29.700 0.034 0.000 1.213 290 E HN 0.956 nan 8.360 nan 0.000 0.425 291 N N 2.028 120.734 118.700 0.009 0.000 2.714 291 N HA -0.271 4.469 4.740 0.000 0.000 0.250 291 N C 0.511 176.006 175.510 -0.026 0.000 1.117 291 N CA 0.838 53.880 53.050 -0.013 0.000 0.719 291 N CB -0.868 37.609 38.487 -0.017 0.000 1.081 291 N HN 0.912 nan 8.380 nan 0.000 0.557 292 G N -1.409 107.382 108.800 -0.014 0.000 2.143 292 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 292 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 292 G C -0.320 174.583 174.900 0.006 0.000 0.981 292 G CA 0.605 45.672 45.100 -0.055 0.000 0.665 292 G HN 0.413 nan 8.290 nan 0.000 0.528 293 E N -1.071 119.182 120.200 0.089 0.000 2.413 293 E HA 0.579 4.929 4.350 0.000 0.000 0.277 293 E C -0.203 176.467 176.600 0.116 0.000 0.958 293 E CA -0.823 55.633 56.400 0.093 0.000 0.779 293 E CB 1.429 31.076 29.700 -0.089 0.000 1.278 293 E HN 0.338 nan 8.360 nan 0.000 0.456 294 Y N -0.280 120.093 120.300 0.122 0.000 2.458 294 Y HA 0.748 5.298 4.550 0.000 0.000 0.322 294 Y C -0.133 175.732 175.900 -0.057 0.000 1.259 294 Y CA -0.969 57.115 58.100 -0.027 0.000 1.302 294 Y CB 0.956 39.313 38.460 -0.172 0.000 1.314 294 Y HN 0.269 nan 8.280 nan 0.000 0.509 295 K N 2.042 122.532 120.400 0.151 0.000 2.656 295 K HA 0.400 4.721 4.320 0.000 0.000 0.253 295 K C -1.648 174.912 176.600 -0.066 0.000 1.002 295 K CA -0.419 55.881 56.287 0.021 0.000 0.880 295 K CB 1.103 33.583 32.500 -0.033 0.000 1.232 295 K HN 0.845 nan 8.250 nan 0.000 0.456 296 I N 3.765 124.274 120.570 -0.102 0.000 2.752 296 I HA -0.044 4.126 4.170 0.000 0.000 0.289 296 I C 0.347 176.324 176.117 -0.233 0.000 1.197 296 I CA -0.222 60.956 61.300 -0.203 0.000 1.432 296 I CB 0.779 38.604 38.000 -0.292 0.000 1.359 296 I HN 0.259 nan 8.210 nan 0.000 0.571 297 V N 7.648 127.343 119.914 -0.365 0.000 2.479 297 V HA 0.045 4.165 4.120 0.000 0.000 0.281 297 V C 0.455 176.428 176.094 -0.203 0.000 1.031 297 V CA -0.262 61.721 62.300 -0.527 0.000 1.038 297 V CB 0.611 31.729 31.823 -1.176 0.000 0.981 297 V HN 0.641 nan 8.190 nan 0.000 0.478 298 Q N 2.801 122.507 119.800 -0.156 0.000 2.240 298 Q HA 0.543 4.883 4.340 0.000 0.000 0.260 298 Q C 1.224 177.229 176.000 0.007 0.000 1.018 298 Q CA 0.033 55.805 55.803 -0.053 0.000 0.898 298 Q CB 1.539 30.197 28.738 -0.134 0.000 1.301 298 Q HN 0.983 nan 8.270 nan 0.000 0.469 299 G N 0.101 108.930 108.800 0.047 0.000 2.184 299 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 299 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 299 G C 0.097 175.117 174.900 0.201 0.000 0.975 299 G CA 0.180 45.342 45.100 0.103 0.000 0.642 299 G HN 0.403 nan 8.290 nan 0.000 0.536 300 L N 1.776 123.150 121.223 0.252 0.000 2.499 300 L HA 0.273 4.613 4.340 0.000 0.000 0.273 300 L C 0.887 178.002 176.870 0.409 0.000 1.195 300 L CA -0.001 54.946 54.840 0.178 0.000 0.882 300 L CB 0.708 42.764 42.059 -0.005 0.000 1.133 300 L HN 0.153 nan 8.230 nan 0.000 0.483 301 S N 4.298 120.302 115.700 0.506 0.000 2.510 301 S HA 0.298 4.768 4.470 0.000 0.000 0.279 301 S C 0.122 174.962 174.600 0.399 0.000 1.284 301 S CA -0.435 58.010 58.200 0.408 0.000 1.059 301 S CB 0.456 63.877 63.200 0.369 0.000 0.901 301 S HN 0.255 nan 8.310 nan 0.000 0.491 302 I N 4.952 125.689 120.570 0.279 0.000 2.361 302 I HA 0.195 4.365 4.170 0.000 0.000 0.282 302 I C 0.453 176.662 176.117 0.153 0.000 1.075 302 I CA -1.145 60.275 61.300 0.200 0.000 1.205 302 I CB -0.085 37.968 38.000 0.089 0.000 1.406 302 I HN 0.580 nan 8.210 nan 0.000 0.481 303 D N 4.857 125.370 120.400 0.188 0.000 2.372 303 D HA 0.139 4.779 4.640 0.000 0.000 0.243 303 D C 1.245 177.611 176.300 0.109 0.000 1.297 303 D CA -0.206 53.886 54.000 0.154 0.000 0.958 303 D CB 0.943 41.855 40.800 0.187 0.000 1.114 303 D HN 0.363 nan 8.370 nan 0.000 0.496 304 A N -0.036 122.845 122.820 0.102 0.000 1.883 304 A HA -0.183 4.137 4.320 0.000 0.000 0.217 304 A C 2.048 179.667 177.584 0.058 0.000 1.186 304 A CA 1.749 53.826 52.037 0.067 0.000 0.624 304 A CB -1.222 17.823 19.000 0.074 0.000 0.822 304 A HN 0.596 nan 8.150 nan 0.000 0.444 305 F N 1.429 121.365 119.950 -0.024 0.000 2.126 305 F HA -0.161 4.366 4.527 0.000 0.000 0.299 305 F C 2.544 178.239 175.800 -0.175 0.000 1.096 305 F CA 1.809 59.766 58.000 -0.073 0.000 1.255 305 F CB -0.392 38.596 39.000 -0.020 0.000 0.997 305 F HN 0.205 nan 8.300 nan 0.000 0.479 306 S N -0.370 115.259 115.700 -0.118 0.000 2.355 306 S HA -0.231 4.240 4.470 0.000 0.000 0.222 306 S C 1.826 176.225 174.600 -0.336 0.000 1.031 306 S CA 1.223 59.277 58.200 -0.244 0.000 0.993 306 S CB -0.506 62.812 63.200 0.197 0.000 0.859 306 S HN 0.415 nan 8.310 nan 0.000 0.453 307 Q N 1.182 120.864 119.800 -0.197 0.000 2.291 307 Q HA -0.072 4.269 4.340 0.000 0.000 0.206 307 Q C 1.819 177.679 176.000 -0.233 0.000 0.976 307 Q CA 1.204 56.888 55.803 -0.197 0.000 0.875 307 Q CB -0.219 28.454 28.738 -0.108 0.000 0.927 307 Q HN 0.319 nan 8.270 nan 0.000 0.450 308 E N -0.478 119.553 120.200 -0.281 0.000 2.047 308 E HA -0.079 4.272 4.350 0.000 0.000 0.191 308 E C 1.721 178.094 176.600 -0.378 0.000 0.987 308 E CA 0.992 57.221 56.400 -0.286 0.000 0.799 308 E CB 0.045 29.576 29.700 -0.281 0.000 0.752 308 E HN 0.157 nan 8.360 nan 0.000 0.449 309 R N -0.002 120.123 120.500 -0.626 0.000 2.092 309 R HA 0.033 4.373 4.340 0.000 0.000 0.231 309 R C 2.435 178.518 176.300 -0.362 0.000 1.119 309 R CA 0.726 56.430 56.100 -0.660 0.000 0.970 309 R CB -0.583 28.917 30.300 -1.332 0.000 0.864 309 R HN 0.330 nan 8.270 nan 0.000 0.440 310 I N 0.967 121.348 120.570 -0.315 0.000 2.493 310 I HA -0.227 3.943 4.170 0.000 0.000 0.254 310 I C 2.249 178.323 176.117 -0.072 0.000 1.160 310 I CA 0.743 61.966 61.300 -0.128 0.000 1.445 310 I CB -0.273 37.570 38.000 -0.261 0.000 1.086 310 I HN 0.229 nan 8.210 nan 0.000 0.433 311 N N 0.692 119.308 118.700 -0.140 0.000 2.109 311 N HA -0.126 4.614 4.740 0.000 0.000 0.188 311 N C 1.965 177.431 175.510 -0.074 0.000 1.034 311 N CA 1.278 54.267 53.050 -0.101 0.000 0.846 311 N CB 0.196 38.611 38.487 -0.120 0.000 1.010 311 N HN 0.075 nan 8.380 nan 0.000 0.425 312 V N 0.486 120.337 119.914 -0.105 0.000 2.392 312 V HA -0.186 3.934 4.120 0.000 0.000 0.249 312 V C 2.467 178.530 176.094 -0.051 0.000 1.059 312 V CA 1.898 64.146 62.300 -0.086 0.000 1.051 312 V CB -0.725 31.026 31.823 -0.119 0.000 0.658 312 V HN 0.417 nan 8.190 nan 0.000 0.455 313 T N -0.598 113.937 114.554 -0.031 0.000 2.896 313 T HA -0.089 4.261 4.350 0.000 0.000 0.263 313 T C 1.797 176.550 174.700 0.089 0.000 1.050 313 T CA 1.342 63.442 62.100 -0.001 0.000 1.140 313 T CB -0.137 68.713 68.868 -0.030 0.000 0.877 313 T HN 0.303 nan 8.240 nan 0.000 0.457 314 L N 1.849 123.174 121.223 0.170 0.000 2.093 314 L HA 0.109 4.449 4.340 0.000 0.000 0.208 314 L C 2.159 179.063 176.870 0.057 0.000 1.085 314 L CA 1.728 56.684 54.840 0.192 0.000 0.755 314 L CB -1.006 41.093 42.059 0.066 0.000 0.904 314 L HN 0.269 nan 8.230 nan 0.000 0.435 315 N N -0.242 118.465 118.700 0.012 0.000 2.120 315 N HA -0.269 4.471 4.740 0.000 0.000 0.188 315 N C 1.866 177.366 175.510 -0.017 0.000 1.024 315 N CA 1.570 54.611 53.050 -0.015 0.000 0.852 315 N CB 0.063 38.532 38.487 -0.030 0.000 1.003 315 N HN 0.596 nan 8.380 nan 0.000 0.424 316 E N 0.640 120.831 120.200 -0.015 0.000 2.077 316 E HA -0.139 4.211 4.350 0.000 0.000 0.193 316 E C 2.281 178.869 176.600 -0.020 0.000 0.989 316 E CA 0.730 57.116 56.400 -0.024 0.000 0.800 316 E CB 0.006 29.686 29.700 -0.032 0.000 0.746 316 E HN 0.331 nan 8.360 nan 0.000 0.452 317 L N 0.506 121.727 121.223 -0.003 0.000 2.017 317 L HA -0.191 4.149 4.340 0.000 0.000 0.208 317 L C 2.586 179.428 176.870 -0.046 0.000 1.073 317 L CA 0.880 55.715 54.840 -0.009 0.000 0.745 317 L CB -0.344 41.749 42.059 0.058 0.000 0.894 317 L HN 0.272 nan 8.230 nan 0.000 0.432 318 L N -0.578 120.624 121.223 -0.036 0.000 2.127 318 L HA -0.219 4.121 4.340 0.000 0.000 0.211 318 L C 2.532 179.371 176.870 -0.052 0.000 1.089 318 L CA 1.238 56.043 54.840 -0.058 0.000 0.757 318 L CB -0.527 41.507 42.059 -0.042 0.000 0.899 318 L HN 0.362 nan 8.230 nan 0.000 0.434 319 E N 0.090 120.267 120.200 -0.038 0.000 2.047 319 E HA -0.222 4.128 4.350 0.000 0.000 0.191 319 E C 2.033 178.617 176.600 -0.027 0.000 0.987 319 E CA 1.129 57.511 56.400 -0.030 0.000 0.799 319 E CB -0.014 29.671 29.700 -0.026 0.000 0.752 319 E HN 0.542 nan 8.360 nan 0.000 0.449 320 E N 0.679 120.860 120.200 -0.031 0.000 2.150 320 E HA -0.208 4.142 4.350 0.000 0.000 0.193 320 E C 2.137 178.722 176.600 -0.025 0.000 0.985 320 E CA 0.667 57.054 56.400 -0.022 0.000 0.814 320 E CB 0.013 29.698 29.700 -0.025 0.000 0.752 320 E HN 0.214 nan 8.360 nan 0.000 0.466 321 Q N 0.841 120.593 119.800 -0.081 0.000 2.079 321 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 321 Q C 2.215 178.203 176.000 -0.020 0.000 0.974 321 Q CA 1.142 56.867 55.803 -0.130 0.000 0.840 321 Q CB -0.002 28.561 28.738 -0.292 0.000 0.898 321 Q HN 0.166 nan 8.270 nan 0.000 0.430 322 N N -0.200 118.489 118.700 -0.019 0.000 2.069 322 N HA -0.150 4.590 4.740 0.000 0.000 0.191 322 N C 1.707 177.239 175.510 0.038 0.000 1.031 322 N CA 1.699 54.753 53.050 0.007 0.000 0.852 322 N CB -0.341 38.138 38.487 -0.012 0.000 1.018 322 N HN 0.337 nan 8.380 nan 0.000 0.423 323 G N 0.240 109.063 108.800 0.038 0.000 2.534 323 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 323 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 323 G C 1.476 176.502 174.900 0.210 0.000 1.128 323 G CA 0.985 46.125 45.100 0.065 0.000 0.784 323 G HN 0.376 nan 8.290 nan 0.000 0.542 324 V N -2.957 117.070 119.914 0.189 0.000 3.621 324 V HA 0.217 4.337 4.120 0.000 0.000 0.285 324 V C 1.974 178.188 176.094 0.200 0.000 1.346 324 V CA 0.516 62.937 62.300 0.203 0.000 1.104 324 V CB 0.129 32.038 31.823 0.143 0.000 0.913 324 V HN 0.284 nan 8.190 nan 0.000 0.432 325 Q N 1.843 121.777 119.800 0.223 0.000 2.096 325 Q HA -0.239 4.102 4.340 0.000 0.000 0.204 325 Q C 2.095 178.199 176.000 0.173 0.000 0.982 325 Q CA 2.422 58.334 55.803 0.181 0.000 0.850 325 Q CB -0.483 28.340 28.738 0.142 0.000 0.901 325 Q HN 1.085 nan 8.270 nan 0.000 0.422 326 H N -1.207 117.889 119.070 0.043 0.000 2.543 326 H HA -0.044 4.512 4.556 0.000 0.000 0.286 326 H C 1.168 176.516 175.328 0.035 0.000 1.037 326 H CA 0.417 56.485 56.048 0.034 0.000 1.250 326 H CB 0.155 29.934 29.762 0.028 0.000 1.373 326 H HN 0.104 nan 8.280 nan 0.000 0.580 327 L N 0.146 121.189 121.223 -0.300 0.000 2.554 327 L HA 0.119 4.459 4.340 0.000 0.000 0.225 327 L C 0.591 177.410 176.870 -0.085 0.000 1.104 327 L CA 0.250 54.939 54.840 -0.251 0.000 0.866 327 L CB -0.091 41.818 42.059 -0.250 0.000 1.047 327 L HN 0.352 nan 8.230 nan 0.000 0.468 328 L N 0.237 121.443 121.223 -0.030 0.000 3.036 328 L HA 0.375 4.715 4.340 0.000 0.000 0.237 328 L C 1.313 178.181 176.870 -0.003 0.000 1.319 328 L CA -0.336 54.496 54.840 -0.012 0.000 1.112 328 L CB -0.749 41.316 42.059 0.011 0.000 1.480 328 L HN 0.045 nan 8.230 nan 0.000 0.506 329 G N 0.000 108.796 108.800 -0.006 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.103 45.100 0.004 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925