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 3dzc_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMKKVLIVFG TRPEAIKMAP LVQQLCQDNR FVAKVCVTGQ HREMLDQVLE DATA SEQUENCE LFSITPDFDL NIMEPGQTLN GVTSKILLGM QQVLSSEQPD VVLVHGDTAT DATA SEQUENCE TFAASLAAYY QQIPVGHVEA GLRTGNIYSP WPEEGNRKLT AALTQYHFAP DATA SEQUENCE TDTSRANLLQ ENYNAENIFV TGNTVIDALL AVREKIHTDM DLQATLESQF DATA SEQUENCE PMLDASKKLI LVTGHRRESF GGGFERICQA LITTAEQHPE CQILYPVHLN DATA SEQUENCE PNVREPVNKL LKGVSNIVLI EPQQYLPFVY LMDRAHIILT DSGGIQEEAP DATA SEQUENCE SLGKPVLVMR ETTERPEAVA AGTVKLVGTN QQQICDALSL LLTDPQAYQA DATA SEQUENCE MSQAHNPYGD GKACQRIADI LAK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.540 177.584 -0.073 0.000 1.274 0 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 1 M N 1.504 121.066 119.600 -0.065 0.000 2.162 1 M HA 0.261 4.707 4.480 -0.058 0.000 0.356 1 M C 0.272 176.530 176.300 -0.070 0.000 1.303 1 M CA 0.012 55.255 55.300 -0.096 0.000 1.116 1 M CB 0.832 33.402 32.600 -0.050 0.000 1.632 1 M HN 0.604 nan 8.290 nan 0.000 0.469 2 K N 3.865 124.183 120.400 -0.137 0.000 2.379 2 K HA 0.108 4.393 4.320 -0.058 0.000 0.284 2 K C -0.476 176.192 176.600 0.114 0.000 1.044 2 K CA -0.094 56.177 56.287 -0.026 0.000 0.974 2 K CB 0.672 33.135 32.500 -0.062 0.000 0.962 2 K HN 0.506 nan 8.250 nan 0.000 0.474 3 K N 3.899 124.365 120.400 0.110 0.000 2.227 3 K HA 0.212 4.497 4.320 -0.058 0.000 0.280 3 K C -1.420 175.264 176.600 0.140 0.000 1.041 3 K CA -0.684 55.680 56.287 0.128 0.000 0.905 3 K CB 1.449 34.001 32.500 0.085 0.000 1.068 3 K HN 0.373 nan 8.250 nan 0.000 0.470 4 V N 6.891 126.891 119.914 0.144 0.000 2.444 4 V HA 0.417 4.502 4.120 -0.058 0.000 0.294 4 V C -1.472 174.656 176.094 0.057 0.000 1.022 4 V CA -1.045 61.310 62.300 0.091 0.000 0.850 4 V CB 1.457 33.308 31.823 0.046 0.000 0.992 4 V HN 0.768 nan 8.190 nan 0.000 0.426 5 L N 7.990 129.239 121.223 0.043 0.000 2.264 5 L HA 0.664 4.969 4.340 -0.058 0.000 0.289 5 L C -0.573 176.313 176.870 0.026 0.000 1.044 5 L CA 0.291 55.150 54.840 0.032 0.000 0.807 5 L CB 1.205 43.257 42.059 -0.012 0.000 1.192 5 L HN 0.634 nan 8.230 nan 0.000 0.425 6 I N 5.789 126.381 120.570 0.038 0.000 2.336 6 I HA 0.480 4.615 4.170 -0.058 0.000 0.292 6 I C -0.546 175.589 176.117 0.030 0.000 0.991 6 I CA -0.295 61.046 61.300 0.069 0.000 1.227 6 I CB 1.720 39.792 38.000 0.120 0.000 1.366 6 I HN 0.246 nan 8.210 nan 0.000 0.466 7 V N 7.222 127.173 119.914 0.062 0.000 2.588 7 V HA 0.684 4.770 4.120 -0.058 0.000 0.304 7 V C -0.590 175.560 176.094 0.093 0.000 1.042 7 V CA -0.616 61.660 62.300 -0.041 0.000 0.877 7 V CB 1.379 33.181 31.823 -0.035 0.000 0.996 7 V HN 0.637 nan 8.190 nan 0.000 0.425 8 F N 0.959 120.914 119.950 0.009 0.000 2.741 8 F HA 0.908 5.400 4.527 -0.059 0.000 0.313 8 F C 0.397 176.205 175.800 0.013 0.000 1.153 8 F CA -0.266 57.738 58.000 0.007 0.000 0.931 8 F CB 1.393 40.377 39.000 -0.027 0.000 1.335 8 F HN 0.532 nan 8.300 nan 0.000 0.460 9 G N -0.680 108.286 108.800 0.277 0.000 2.578 9 G HA2 0.338 4.263 3.960 -0.058 0.000 0.184 9 G HA3 0.338 4.263 3.960 -0.058 0.000 0.184 9 G C -0.238 174.804 174.900 0.237 0.000 1.289 9 G CA 0.426 45.640 45.100 0.190 0.000 0.847 9 G HN 0.950 nan 8.290 nan 0.000 0.880 10 T N -2.239 112.421 114.554 0.177 0.000 2.945 10 T HA 0.487 4.802 4.350 -0.058 0.000 0.286 10 T C 1.135 175.821 174.700 -0.024 0.000 1.025 10 T CA -0.471 61.652 62.100 0.039 0.000 1.039 10 T CB 2.809 71.652 68.868 -0.042 0.000 1.068 10 T HN 0.073 nan 8.240 nan 0.000 0.497 11 R N 0.975 121.416 120.500 -0.098 0.000 2.094 11 R HA -0.077 4.228 4.340 -0.058 0.000 0.239 11 R C -0.910 175.266 176.300 -0.207 0.000 1.137 11 R CA 1.808 57.834 56.100 -0.124 0.000 0.943 11 R CB -1.596 28.634 30.300 -0.116 0.000 0.850 11 R HN 0.509 nan 8.270 nan 0.000 0.433 12 P HA -0.161 nan 4.420 nan 0.000 0.216 12 P C 0.524 177.620 177.300 -0.339 0.000 1.150 12 P CA 1.581 64.543 63.100 -0.231 0.000 0.843 12 P CB -0.058 31.554 31.700 -0.148 0.000 0.787 13 E N -0.724 119.292 120.200 -0.307 0.000 2.072 13 E HA -0.128 4.187 4.350 -0.058 0.000 0.191 13 E C 2.129 178.311 176.600 -0.696 0.000 0.985 13 E CA 1.091 57.215 56.400 -0.462 0.000 0.801 13 E CB -0.530 29.095 29.700 -0.125 0.000 0.750 13 E HN 0.127 nan 8.360 nan 0.000 0.452 14 A N 1.237 123.685 122.820 -0.620 0.000 1.908 14 A HA -0.201 4.084 4.320 -0.058 0.000 0.218 14 A C 2.167 179.294 177.584 -0.763 0.000 1.181 14 A CA 1.212 52.711 52.037 -0.895 0.000 0.627 14 A CB -0.644 18.159 19.000 -0.328 0.000 0.818 14 A HN 0.150 nan 8.150 nan 0.000 0.445 15 I N -0.583 119.635 120.570 -0.586 0.000 2.179 15 I HA -0.278 3.857 4.170 -0.058 0.000 0.242 15 I C 2.369 178.138 176.117 -0.581 0.000 1.088 15 I CA 1.751 62.690 61.300 -0.602 0.000 1.357 15 I CB -0.249 37.362 38.000 -0.649 0.000 1.051 15 I HN 0.287 nan 8.210 nan 0.000 0.409 16 K N -0.154 119.909 120.400 -0.562 0.000 2.288 16 K HA -0.025 4.260 4.320 -0.058 0.000 0.201 16 K C 1.919 178.238 176.600 -0.468 0.000 1.048 16 K CA 0.972 56.976 56.287 -0.473 0.000 0.956 16 K CB 0.050 32.250 32.500 -0.501 0.000 0.746 16 K HN 0.242 nan 8.250 nan 0.000 0.461 17 M N -0.163 119.062 119.600 -0.626 0.000 2.486 17 M HA 0.121 4.567 4.480 -0.058 0.000 0.264 17 M C 2.274 178.259 176.300 -0.525 0.000 1.125 17 M CA 0.552 55.539 55.300 -0.522 0.000 1.144 17 M CB -0.573 31.668 32.600 -0.599 0.000 1.353 17 M HN 0.074 nan 8.290 nan 0.000 0.466 18 A N 2.325 124.712 122.820 -0.723 0.000 1.896 18 A HA -0.165 4.120 4.320 -0.058 0.000 0.220 18 A C -0.282 176.936 177.584 -0.610 0.000 1.206 18 A CA 2.118 53.673 52.037 -0.804 0.000 0.647 18 A CB -2.245 15.812 19.000 -1.572 0.000 0.828 18 A HN 0.341 nan 8.150 nan 0.000 0.455 19 P HA -0.097 nan 4.420 nan 0.000 0.220 19 P C 1.504 178.697 177.300 -0.178 0.000 1.148 19 P CA 0.905 63.858 63.100 -0.245 0.000 0.803 19 P CB -0.104 31.502 31.700 -0.156 0.000 0.782 20 L N -0.255 120.836 121.223 -0.219 0.000 2.131 20 L HA -0.037 4.268 4.340 -0.058 0.000 0.206 20 L C 2.387 179.157 176.870 -0.168 0.000 1.087 20 L CA 1.392 56.113 54.840 -0.197 0.000 0.767 20 L CB -1.196 40.737 42.059 -0.210 0.000 0.917 20 L HN -0.251 nan 8.230 nan 0.000 0.441 21 V N -0.338 119.493 119.914 -0.139 0.000 2.295 21 V HA -0.327 3.758 4.120 -0.058 0.000 0.246 21 V C 2.547 178.607 176.094 -0.057 0.000 1.049 21 V CA 2.008 64.266 62.300 -0.070 0.000 1.024 21 V CB -0.699 31.120 31.823 -0.007 0.000 0.648 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 Q N -0.597 119.175 119.800 -0.047 0.000 2.084 22 Q HA -0.308 3.997 4.340 -0.058 0.000 0.202 22 Q C 2.345 178.333 176.000 -0.020 0.000 0.978 22 Q CA 1.965 57.769 55.803 0.001 0.000 0.844 22 Q CB -0.203 28.569 28.738 0.057 0.000 0.898 22 Q HN 0.619 nan 8.270 nan 0.000 0.426 23 Q N 0.933 120.697 119.800 -0.059 0.000 2.030 23 Q HA -0.141 4.164 4.340 -0.058 0.000 0.204 23 Q C 1.893 177.837 176.000 -0.094 0.000 0.986 23 Q CA 1.467 57.226 55.803 -0.074 0.000 0.843 23 Q CB -0.167 28.500 28.738 -0.119 0.000 0.904 23 Q HN 0.367 nan 8.270 nan 0.000 0.420 24 L N -0.898 120.224 121.223 -0.168 0.000 2.093 24 L HA -0.184 4.121 4.340 -0.058 0.000 0.208 24 L C 2.557 179.392 176.870 -0.057 0.000 1.085 24 L CA 0.751 55.448 54.840 -0.238 0.000 0.755 24 L CB -0.501 41.315 42.059 -0.406 0.000 0.904 24 L HN 0.364 nan 8.230 nan 0.000 0.435 25 C N 0.257 119.541 119.300 -0.028 0.000 2.413 25 C HA -0.195 4.230 4.460 -0.058 0.000 0.277 25 C C 2.790 177.803 174.990 0.039 0.000 1.265 25 C CA 1.297 60.326 59.018 0.019 0.000 1.752 25 C CB -1.019 26.732 27.740 0.019 0.000 1.998 25 C HN 0.649 nan 8.230 nan 0.000 0.489 26 Q N 0.135 119.955 119.800 0.032 0.000 2.424 26 Q HA 0.055 4.361 4.340 -0.058 0.000 0.204 26 Q C 0.199 176.237 176.000 0.063 0.000 0.933 26 Q CA 0.646 56.474 55.803 0.042 0.000 0.929 26 Q CB -0.207 28.550 28.738 0.032 0.000 1.037 26 Q HN 0.479 nan 8.270 nan 0.000 0.511 27 D N 0.955 121.412 120.400 0.095 0.000 2.325 27 D HA 0.051 4.656 4.640 -0.058 0.000 0.251 27 D C -0.133 176.277 176.300 0.184 0.000 1.196 27 D CA -0.187 53.915 54.000 0.169 0.000 0.866 27 D CB 0.883 41.853 40.800 0.283 0.000 1.101 27 D HN 0.088 nan 8.370 nan 0.000 0.476 28 N N 2.646 121.406 118.700 0.100 0.000 2.550 28 N HA -0.045 4.660 4.740 -0.058 0.000 0.186 28 N C 1.110 176.620 175.510 -0.001 0.000 1.110 28 N CA 0.383 53.464 53.050 0.052 0.000 0.912 28 N CB 0.097 38.599 38.487 0.024 0.000 0.968 28 N HN 0.422 nan 8.380 nan 0.000 0.448 29 R N -0.846 119.623 120.500 -0.051 0.000 2.313 29 R HA 0.163 4.468 4.340 -0.058 0.000 0.199 29 R C -0.406 175.549 176.300 -0.576 0.000 0.958 29 R CA 0.362 56.264 56.100 -0.330 0.000 1.047 29 R CB 0.106 30.113 30.300 -0.489 0.000 0.955 29 R HN 0.074 nan 8.270 nan 0.000 0.481 30 F N -1.473 118.472 119.950 -0.008 0.000 2.599 30 F HA 0.376 4.868 4.527 -0.058 0.000 0.311 30 F C -0.384 175.417 175.800 0.002 0.000 1.076 30 F CA -1.287 56.709 58.000 -0.006 0.000 0.937 30 F CB 1.669 40.659 39.000 -0.016 0.000 1.282 30 F HN -0.451 nan 8.300 nan 0.000 0.460 31 V N 2.195 122.241 119.914 0.221 0.000 2.357 31 V HA 0.785 4.870 4.120 -0.058 0.000 0.284 31 V C -0.417 175.761 176.094 0.141 0.000 1.018 31 V CA -0.685 61.697 62.300 0.136 0.000 0.841 31 V CB 1.153 33.031 31.823 0.091 0.000 0.991 31 V HN 0.859 nan 8.190 nan 0.000 0.437 32 A N 5.968 128.848 122.820 0.101 0.000 2.330 32 A HA 0.924 5.209 4.320 -0.058 0.000 0.327 32 A C -0.463 177.160 177.584 0.066 0.000 1.155 32 A CA -0.739 51.338 52.037 0.066 0.000 0.803 32 A CB 1.241 20.248 19.000 0.011 0.000 1.208 32 A HN 0.597 nan 8.150 nan 0.000 0.477 33 K N 0.996 121.447 120.400 0.084 0.000 2.385 33 K HA 0.674 4.959 4.320 -0.058 0.000 0.248 33 K C -1.310 175.356 176.600 0.110 0.000 0.955 33 K CA -0.642 55.717 56.287 0.119 0.000 0.816 33 K CB 2.275 34.923 32.500 0.246 0.000 1.250 33 K HN 0.396 nan 8.250 nan 0.000 0.434 34 V N 0.915 120.887 119.914 0.097 0.000 2.540 34 V HA 0.338 4.423 4.120 -0.058 0.000 0.302 34 V C -0.656 175.472 176.094 0.057 0.000 1.035 34 V CA -0.920 61.398 62.300 0.030 0.000 0.873 34 V CB 1.852 33.669 31.823 -0.010 0.000 0.992 34 V HN 0.896 nan 8.190 nan 0.000 0.428 35 C N 6.843 126.106 119.300 -0.062 0.000 2.322 35 C HA 0.816 5.241 4.460 -0.058 0.000 0.324 35 C C -0.212 174.596 174.990 -0.303 0.000 1.249 35 C CA -0.434 58.557 59.018 -0.044 0.000 1.453 35 C CB 0.181 27.900 27.740 -0.034 0.000 2.145 35 C HN 0.883 nan 8.230 nan 0.000 0.466 36 V N 4.545 124.303 119.914 -0.260 0.000 2.630 36 V HA 0.676 4.761 4.120 -0.058 0.000 0.305 36 V C 0.924 176.940 176.094 -0.130 0.000 1.046 36 V CA 0.298 62.414 62.300 -0.307 0.000 0.934 36 V CB 1.238 32.907 31.823 -0.257 0.000 1.003 36 V HN 0.915 nan 8.190 nan 0.000 0.451 37 T N -0.583 113.917 114.554 -0.091 0.000 3.088 37 T HA 0.270 4.585 4.350 -0.058 0.000 0.259 37 T C 1.611 176.291 174.700 -0.033 0.000 1.122 37 T CA 0.927 62.999 62.100 -0.046 0.000 1.095 37 T CB -0.154 68.697 68.868 -0.029 0.000 0.930 37 T HN 2.327 nan 8.240 nan 0.000 0.508 38 G N 2.149 110.934 108.800 -0.026 0.000 2.184 38 G HA2 -0.376 3.549 3.960 -0.058 0.000 0.264 38 G HA3 -0.376 3.549 3.960 -0.058 0.000 0.264 38 G C 0.818 175.684 174.900 -0.057 0.000 0.975 38 G CA 0.523 45.608 45.100 -0.026 0.000 0.642 38 G HN 0.762 nan 8.290 nan 0.000 0.536 39 Q N -0.717 119.022 119.800 -0.101 0.000 2.472 39 Q HA 0.064 4.369 4.340 -0.058 0.000 0.208 39 Q C 0.751 176.419 176.000 -0.553 0.000 0.958 39 Q CA 1.111 56.740 55.803 -0.291 0.000 0.932 39 Q CB 0.030 28.571 28.738 -0.328 0.000 1.007 39 Q HN 0.634 nan 8.270 nan 0.000 0.508 40 H N 0.065 119.144 119.070 0.015 0.000 2.901 40 H HA 0.310 4.830 4.556 -0.060 0.000 0.227 40 H C 0.457 175.798 175.328 0.021 0.000 1.390 40 H CA -0.557 55.502 56.048 0.017 0.000 1.120 40 H CB 0.462 30.236 29.762 0.020 0.000 2.131 40 H HN 0.102 nan 8.280 nan 0.000 0.549 41 R N 1.223 121.765 120.500 0.070 0.000 2.249 41 R HA -0.252 4.053 4.340 -0.058 0.000 0.229 41 R C 1.881 178.222 176.300 0.069 0.000 1.104 41 R CA 1.877 58.010 56.100 0.055 0.000 0.876 41 R CB -0.530 29.785 30.300 0.026 0.000 0.871 41 R HN 0.539 nan 8.270 nan 0.000 0.426 42 E N 0.014 120.251 120.200 0.060 0.000 2.171 42 E HA -0.195 4.120 4.350 -0.058 0.000 0.197 42 E C 2.058 178.695 176.600 0.062 0.000 0.997 42 E CA 1.578 58.011 56.400 0.054 0.000 0.810 42 E CB -0.017 29.710 29.700 0.045 0.000 0.738 42 E HN 0.354 nan 8.360 nan 0.000 0.467 43 M N -0.224 119.424 119.600 0.080 0.000 2.319 43 M HA -0.087 4.358 4.480 -0.058 0.000 0.265 43 M C 1.976 178.310 176.300 0.057 0.000 1.068 43 M CA 0.907 56.243 55.300 0.061 0.000 1.118 43 M CB 0.107 32.736 32.600 0.048 0.000 1.395 43 M HN 0.175 nan 8.290 nan 0.000 0.435 44 L N -0.744 120.529 121.223 0.083 0.000 2.307 44 L HA -0.066 4.239 4.340 -0.058 0.000 0.211 44 L C 1.591 178.517 176.870 0.093 0.000 1.099 44 L CA 0.153 55.050 54.840 0.093 0.000 0.816 44 L CB -0.751 41.394 42.059 0.143 0.000 0.952 44 L HN 0.183 nan 8.230 nan 0.000 0.455 45 D N 0.539 120.987 120.400 0.080 0.000 2.303 45 D HA -0.267 4.338 4.640 -0.058 0.000 0.190 45 D C 2.204 178.553 176.300 0.080 0.000 1.011 45 D CA 1.491 55.534 54.000 0.072 0.000 0.860 45 D CB -0.265 40.568 40.800 0.055 0.000 0.961 45 D HN 0.209 nan 8.370 nan 0.000 0.453 46 Q N 0.090 119.937 119.800 0.078 0.000 2.061 46 Q HA -0.097 4.208 4.340 -0.058 0.000 0.204 46 Q C 2.605 178.680 176.000 0.124 0.000 0.984 46 Q CA 0.662 56.518 55.803 0.088 0.000 0.846 46 Q CB -0.759 28.032 28.738 0.089 0.000 0.902 46 Q HN 0.274 nan 8.270 nan 0.000 0.421 47 V N 1.287 121.285 119.914 0.139 0.000 2.343 47 V HA -0.241 3.845 4.120 -0.058 0.000 0.247 47 V C 2.468 178.729 176.094 0.278 0.000 1.051 47 V CA 1.429 63.853 62.300 0.207 0.000 1.036 47 V CB -0.638 31.225 31.823 0.067 0.000 0.654 47 V HN 0.248 nan 8.190 nan 0.000 0.451 48 L N -0.403 120.930 121.223 0.184 0.000 2.056 48 L HA -0.176 4.129 4.340 -0.058 0.000 0.207 48 L C 2.584 179.554 176.870 0.168 0.000 1.078 48 L CA 1.659 56.611 54.840 0.187 0.000 0.749 48 L CB -0.708 41.442 42.059 0.152 0.000 0.901 48 L HN 0.383 nan 8.230 nan 0.000 0.433 49 E N 0.162 120.433 120.200 0.118 0.000 2.058 49 E HA -0.273 4.042 4.350 -0.058 0.000 0.194 49 E C 2.126 178.759 176.600 0.056 0.000 0.997 49 E CA 1.212 57.657 56.400 0.074 0.000 0.801 49 E CB -0.265 29.466 29.700 0.051 0.000 0.746 49 E HN 0.240 nan 8.360 nan 0.000 0.450 50 L N 0.107 121.361 121.223 0.051 0.000 2.079 50 L HA -0.153 4.152 4.340 -0.058 0.000 0.210 50 L C 1.471 178.210 176.870 -0.219 0.000 1.081 50 L CA 1.726 56.510 54.840 -0.093 0.000 0.752 50 L CB -0.189 41.803 42.059 -0.112 0.000 0.896 50 L HN 0.021 nan 8.230 nan 0.000 0.433 51 F N -0.642 119.328 119.950 0.034 0.000 2.664 51 F HA 0.253 4.745 4.527 -0.058 0.000 0.303 51 F C 1.349 177.162 175.800 0.021 0.000 1.092 51 F CA 0.247 58.261 58.000 0.024 0.000 1.305 51 F CB -0.307 38.698 39.000 0.008 0.000 1.054 51 F HN -0.043 nan 8.300 nan 0.000 0.565 52 S N 1.097 116.883 115.700 0.143 0.000 3.682 52 S HA -0.211 4.224 4.470 -0.058 0.000 0.354 52 S C -0.051 174.611 174.600 0.103 0.000 1.034 52 S CA 0.174 58.430 58.200 0.094 0.000 1.084 52 S CB -2.204 61.035 63.200 0.066 0.000 0.903 52 S HN 0.328 nan 8.310 nan 0.000 0.470 53 I N 1.476 122.121 120.570 0.125 0.000 2.339 53 I HA 0.303 4.438 4.170 -0.058 0.000 0.290 53 I C 0.292 176.457 176.117 0.079 0.000 0.994 53 I CA -0.172 61.193 61.300 0.109 0.000 1.191 53 I CB 1.801 39.888 38.000 0.146 0.000 1.343 53 I HN 0.036 nan 8.210 nan 0.000 0.458 54 T N 6.838 121.419 114.554 0.045 0.000 2.809 54 T HA 0.365 4.680 4.350 -0.058 0.000 0.296 54 T C -2.365 172.327 174.700 -0.013 0.000 1.015 54 T CA -1.310 60.798 62.100 0.014 0.000 0.954 54 T CB 1.017 69.883 68.868 -0.003 0.000 0.950 54 T HN 0.261 nan 8.240 nan 0.000 0.450 55 P HA 0.230 nan 4.420 nan 0.000 0.268 55 P C -0.058 177.166 177.300 -0.128 0.000 1.205 55 P CA -0.204 62.859 63.100 -0.062 0.000 0.771 55 P CB 0.710 32.367 31.700 -0.072 0.000 0.858 56 D N 0.768 121.052 120.400 -0.193 0.000 2.249 56 D HA 0.052 4.657 4.640 -0.058 0.000 0.205 56 D C -0.094 175.727 176.300 -0.797 0.000 0.962 56 D CA 1.188 54.891 54.000 -0.495 0.000 0.860 56 D CB -0.127 40.309 40.800 -0.605 0.000 0.955 56 D HN 0.318 nan 8.370 nan 0.000 0.505 57 F N -0.125 119.785 119.950 -0.067 0.000 2.588 57 F HA 0.398 4.890 4.527 -0.058 0.000 0.310 57 F C -0.700 175.048 175.800 -0.087 0.000 1.082 57 F CA -1.309 56.650 58.000 -0.067 0.000 0.929 57 F CB 1.921 40.880 39.000 -0.068 0.000 1.254 57 F HN -0.377 nan 8.300 nan 0.000 0.455 58 D N 2.479 122.942 120.400 0.105 0.000 2.479 58 D HA 0.293 4.898 4.640 -0.058 0.000 0.246 58 D C 0.295 176.611 176.300 0.027 0.000 1.336 58 D CA -0.257 53.758 54.000 0.026 0.000 0.967 58 D CB 1.420 42.219 40.800 -0.002 0.000 1.275 58 D HN 0.523 nan 8.370 nan 0.000 0.577 59 L N 2.873 124.098 121.223 0.004 0.000 2.265 59 L HA -0.073 4.232 4.340 -0.058 0.000 0.215 59 L C 0.794 177.658 176.870 -0.010 0.000 1.117 59 L CA 0.475 55.312 54.840 -0.005 0.000 0.782 59 L CB -0.588 41.456 42.059 -0.026 0.000 0.914 59 L HN 0.557 nan 8.230 nan 0.000 0.441 60 N N 0.205 118.896 118.700 -0.015 0.000 2.727 60 N HA -0.224 4.481 4.740 -0.058 0.000 0.251 60 N C 0.576 176.071 175.510 -0.026 0.000 1.040 60 N CA 0.519 53.557 53.050 -0.019 0.000 0.712 60 N CB -1.039 37.443 38.487 -0.009 0.000 0.912 60 N HN 0.582 nan 8.380 nan 0.000 0.545 61 I N -2.239 118.309 120.570 -0.037 0.000 3.793 61 I HA 0.110 4.245 4.170 -0.058 0.000 0.315 61 I C 1.187 177.273 176.117 -0.053 0.000 1.275 61 I CA -0.541 60.736 61.300 -0.040 0.000 1.214 61 I CB -0.150 37.828 38.000 -0.037 0.000 1.018 61 I HN 0.194 nan 8.210 nan 0.000 0.439 62 M N 1.965 121.525 119.600 -0.067 0.000 2.261 62 M HA 0.265 4.710 4.480 -0.058 0.000 0.350 62 M C -0.823 175.447 176.300 -0.049 0.000 1.343 62 M CA 1.432 56.684 55.300 -0.079 0.000 1.003 62 M CB -0.257 32.294 32.600 -0.081 0.000 1.848 62 M HN 0.328 nan 8.290 nan 0.000 0.456 63 E N 4.012 124.184 120.200 -0.047 0.000 2.343 63 E HA 0.447 4.763 4.350 -0.058 0.000 0.288 63 E C -2.730 173.857 176.600 -0.022 0.000 0.907 63 E CA -1.531 54.853 56.400 -0.026 0.000 0.792 63 E CB 2.167 31.857 29.700 -0.017 0.000 1.275 63 E HN 0.495 nan 8.360 nan 0.000 0.402 64 P HA 0.129 nan 4.420 nan 0.000 0.271 64 P C 0.492 177.793 177.300 0.003 0.000 1.220 64 P CA 0.347 63.444 63.100 -0.005 0.000 0.768 64 P CB 0.626 32.326 31.700 -0.001 0.000 0.848 65 G N 1.554 110.359 108.800 0.009 0.000 2.221 65 G HA2 -0.297 3.628 3.960 -0.058 0.000 0.265 65 G HA3 -0.297 3.628 3.960 -0.058 0.000 0.265 65 G C 0.091 175.001 174.900 0.017 0.000 1.041 65 G CA -0.189 44.921 45.100 0.016 0.000 0.807 65 G HN 0.679 nan 8.290 nan 0.000 0.502 66 Q N 0.821 120.627 119.800 0.011 0.000 2.314 66 Q HA 0.501 4.806 4.340 -0.058 0.000 0.258 66 Q C 1.345 177.358 176.000 0.021 0.000 0.954 66 Q CA 0.257 56.066 55.803 0.011 0.000 0.890 66 Q CB 0.529 29.266 28.738 -0.002 0.000 1.210 66 Q HN 0.584 nan 8.270 nan 0.000 0.410 67 T N 0.108 114.679 114.554 0.028 0.000 2.788 67 T HA 0.168 4.483 4.350 -0.058 0.000 0.287 67 T C 1.383 176.102 174.700 0.032 0.000 1.007 67 T CA -0.578 61.546 62.100 0.041 0.000 1.005 67 T CB 0.471 69.369 68.868 0.049 0.000 1.012 67 T HN 0.686 nan 8.240 nan 0.000 0.530 68 L N 0.830 122.075 121.223 0.036 0.000 2.131 68 L HA -0.096 4.209 4.340 -0.058 0.000 0.210 68 L C 2.895 179.784 176.870 0.031 0.000 1.092 68 L CA 1.296 56.145 54.840 0.014 0.000 0.759 68 L CB -0.734 41.317 42.059 -0.014 0.000 0.903 68 L HN 0.724 nan 8.230 nan 0.000 0.435 69 N N 0.163 118.892 118.700 0.048 0.000 2.120 69 N HA -0.152 4.554 4.740 -0.058 0.000 0.188 69 N C 1.902 177.437 175.510 0.041 0.000 1.024 69 N CA 1.428 54.510 53.050 0.053 0.000 0.852 69 N CB -0.323 38.198 38.487 0.056 0.000 1.003 69 N HN 0.397 nan 8.380 nan 0.000 0.424 70 G N 1.497 110.316 108.800 0.032 0.000 2.418 70 G HA2 -0.166 3.759 3.960 -0.058 0.000 0.217 70 G HA3 -0.166 3.759 3.960 -0.058 0.000 0.217 70 G C 1.759 176.668 174.900 0.014 0.000 1.158 70 G CA 0.500 45.613 45.100 0.021 0.000 0.771 70 G HN 0.120 nan 8.290 nan 0.000 0.545 71 V N 0.895 120.816 119.914 0.012 0.000 2.295 71 V HA -0.179 3.906 4.120 -0.058 0.000 0.246 71 V C 3.165 179.264 176.094 0.009 0.000 1.049 71 V CA 2.380 64.682 62.300 0.004 0.000 1.024 71 V CB -0.927 30.897 31.823 0.001 0.000 0.648 71 V HN 0.381 nan 8.190 nan 0.000 0.447 72 T N -0.637 113.931 114.554 0.025 0.000 2.708 72 T HA -0.222 4.094 4.350 -0.058 0.000 0.266 72 T C 2.151 176.864 174.700 0.022 0.000 1.037 72 T CA 1.925 64.046 62.100 0.035 0.000 1.146 72 T CB -0.362 68.553 68.868 0.078 0.000 0.865 72 T HN 0.520 nan 8.240 nan 0.000 0.435 73 S N 0.979 116.697 115.700 0.030 0.000 2.359 73 S HA -0.212 4.223 4.470 -0.058 0.000 0.222 73 S C 2.046 176.653 174.600 0.011 0.000 1.038 73 S CA 1.632 59.848 58.200 0.027 0.000 1.051 73 S CB -0.302 62.915 63.200 0.028 0.000 0.944 73 S HN 0.478 nan 8.310 nan 0.000 0.433 74 K N 0.272 120.674 120.400 0.004 0.000 2.063 74 K HA -0.055 4.230 4.320 -0.058 0.000 0.208 74 K C 2.121 178.711 176.600 -0.016 0.000 1.048 74 K CA 1.757 58.041 56.287 -0.006 0.000 0.928 74 K CB -0.391 32.103 32.500 -0.010 0.000 0.713 74 K HN 0.478 nan 8.250 nan 0.000 0.442 75 I N 0.659 121.216 120.570 -0.021 0.000 2.252 75 I HA -0.262 3.873 4.170 -0.058 0.000 0.245 75 I C 2.298 178.384 176.117 -0.051 0.000 1.102 75 I CA 0.619 61.896 61.300 -0.039 0.000 1.385 75 I CB -0.181 37.793 38.000 -0.043 0.000 1.064 75 I HN 0.092 nan 8.210 nan 0.000 0.414 76 L N 0.679 121.877 121.223 -0.042 0.000 2.042 76 L HA -0.191 4.114 4.340 -0.058 0.000 0.210 76 L C 2.263 179.127 176.870 -0.011 0.000 1.076 76 L CA 1.889 56.707 54.840 -0.036 0.000 0.749 76 L CB -0.446 41.612 42.059 -0.001 0.000 0.893 76 L HN 0.148 nan 8.230 nan 0.000 0.432 77 L N -1.552 119.667 121.223 -0.006 0.000 2.109 77 L HA -0.033 4.272 4.340 -0.058 0.000 0.207 77 L C 2.476 179.334 176.870 -0.021 0.000 1.086 77 L CA 1.026 55.863 54.840 -0.005 0.000 0.760 77 L CB -1.270 40.789 42.059 -0.001 0.000 0.910 77 L HN 0.400 nan 8.230 nan 0.000 0.437 78 G N -0.308 108.474 108.800 -0.030 0.000 2.402 78 G HA2 -0.218 3.707 3.960 -0.058 0.000 0.216 78 G HA3 -0.218 3.707 3.960 -0.058 0.000 0.216 78 G C 1.594 176.451 174.900 -0.071 0.000 1.162 78 G CA 0.340 45.416 45.100 -0.041 0.000 0.777 78 G HN 0.063 nan 8.290 nan 0.000 0.539 79 M N 0.465 120.016 119.600 -0.081 0.000 2.213 79 M HA -0.044 4.401 4.480 -0.058 0.000 0.263 79 M C 2.414 178.653 176.300 -0.102 0.000 1.062 79 M CA 0.941 56.173 55.300 -0.114 0.000 1.105 79 M CB -1.089 31.443 32.600 -0.113 0.000 1.385 79 M HN 0.436 nan 8.290 nan 0.000 0.417 80 Q N 0.132 119.897 119.800 -0.059 0.000 2.061 80 Q HA -0.223 4.082 4.340 -0.058 0.000 0.204 80 Q C 1.979 177.943 176.000 -0.059 0.000 0.984 80 Q CA 1.483 57.263 55.803 -0.039 0.000 0.846 80 Q CB 0.156 28.888 28.738 -0.009 0.000 0.902 80 Q HN 0.457 nan 8.270 nan 0.000 0.421 81 Q N -0.263 119.500 119.800 -0.062 0.000 2.020 81 Q HA -0.123 4.182 4.340 -0.058 0.000 0.202 81 Q C 2.327 178.259 176.000 -0.113 0.000 0.982 81 Q CA 1.466 57.232 55.803 -0.061 0.000 0.838 81 Q CB -0.659 28.057 28.738 -0.037 0.000 0.899 81 Q HN 0.304 nan 8.270 nan 0.000 0.423 82 V N 1.515 121.311 119.914 -0.197 0.000 2.287 82 V HA -0.256 3.829 4.120 -0.058 0.000 0.248 82 V C 2.473 178.355 176.094 -0.353 0.000 1.053 82 V CA 1.613 63.661 62.300 -0.421 0.000 1.027 82 V CB -0.710 30.746 31.823 -0.612 0.000 0.646 82 V HN 0.249 nan 8.190 nan 0.000 0.447 83 L N -0.316 120.772 121.223 -0.226 0.000 2.141 83 L HA -0.099 4.206 4.340 -0.058 0.000 0.209 83 L C 2.544 179.357 176.870 -0.095 0.000 1.094 83 L CA 1.299 56.048 54.840 -0.152 0.000 0.763 83 L CB -0.538 41.459 42.059 -0.105 0.000 0.908 83 L HN 0.289 nan 8.230 nan 0.000 0.437 84 S N -0.397 115.255 115.700 -0.079 0.000 2.387 84 S HA -0.139 4.296 4.470 -0.058 0.000 0.226 84 S C 2.215 176.795 174.600 -0.032 0.000 1.026 84 S CA 1.405 59.578 58.200 -0.044 0.000 0.972 84 S CB -0.114 63.066 63.200 -0.034 0.000 0.814 84 S HN 0.616 nan 8.310 nan 0.000 0.477 85 S N 1.418 117.094 115.700 -0.040 0.000 2.377 85 S HA 0.027 4.463 4.470 -0.058 0.000 0.223 85 S C 1.776 176.386 174.600 0.017 0.000 1.030 85 S CA 0.984 59.186 58.200 0.003 0.000 0.970 85 S CB -0.313 62.913 63.200 0.044 0.000 0.830 85 S HN 0.325 nan 8.310 nan 0.000 0.473 86 E N 1.222 121.405 120.200 -0.029 0.000 2.122 86 E HA 0.089 4.404 4.350 -0.058 0.000 0.190 86 E C 0.233 176.836 176.600 0.006 0.000 0.977 86 E CA 0.495 56.903 56.400 0.013 0.000 0.820 86 E CB -0.434 29.241 29.700 -0.042 0.000 0.770 86 E HN 0.594 nan 8.360 nan 0.000 0.462 87 Q N 0.598 120.384 119.800 -0.025 0.000 2.453 87 Q HA -0.163 4.142 4.340 -0.058 0.000 0.330 87 Q C -2.236 173.768 176.000 0.007 0.000 1.417 87 Q CA 0.355 56.152 55.803 -0.010 0.000 0.902 87 Q CB -1.376 27.362 28.738 0.000 0.000 1.154 87 Q HN 0.355 nan 8.270 nan 0.000 0.395 88 P HA -0.003 nan 4.420 nan 0.000 0.274 88 P C 0.098 177.422 177.300 0.040 0.000 1.237 88 P CA -0.115 63.002 63.100 0.029 0.000 0.793 88 P CB 0.670 32.383 31.700 0.022 0.000 0.977 89 D N -0.591 119.846 120.400 0.061 0.000 2.234 89 D HA 0.029 4.634 4.640 -0.058 0.000 0.205 89 D C 0.467 176.824 176.300 0.095 0.000 0.962 89 D CA 1.069 55.112 54.000 0.072 0.000 0.855 89 D CB 0.360 41.207 40.800 0.079 0.000 0.951 89 D HN 0.104 nan 8.370 nan 0.000 0.500 90 V N 0.345 120.319 119.914 0.100 0.000 3.012 90 V HA 0.351 4.437 4.120 -0.058 0.000 0.307 90 V C -1.496 174.647 176.094 0.081 0.000 1.166 90 V CA -0.737 61.634 62.300 0.119 0.000 0.974 90 V CB 2.611 34.532 31.823 0.163 0.000 1.040 90 V HN -0.255 nan 8.190 nan 0.000 0.428 91 V N 6.378 126.337 119.914 0.076 0.000 2.459 91 V HA 0.577 4.662 4.120 -0.058 0.000 0.295 91 V C -0.551 175.585 176.094 0.071 0.000 1.029 91 V CA -0.632 61.695 62.300 0.045 0.000 0.874 91 V CB 1.555 33.382 31.823 0.007 0.000 0.985 91 V HN 0.733 nan 8.190 nan 0.000 0.438 92 L N 7.086 128.348 121.223 0.065 0.000 2.305 92 L HA 0.780 5.085 4.340 -0.058 0.000 0.284 92 L C -0.330 176.610 176.870 0.117 0.000 1.013 92 L CA -0.047 54.852 54.840 0.099 0.000 0.819 92 L CB 1.621 43.714 42.059 0.056 0.000 1.227 92 L HN 0.585 nan 8.230 nan 0.000 0.417 93 V N 1.540 121.544 119.914 0.151 0.000 3.001 93 V HA 0.656 4.741 4.120 -0.058 0.000 0.314 93 V C -0.996 175.260 176.094 0.271 0.000 1.099 93 V CA -0.654 61.747 62.300 0.167 0.000 0.989 93 V CB 1.834 33.697 31.823 0.066 0.000 1.040 93 V HN 0.863 nan 8.190 nan 0.000 0.434 94 H N 0.810 119.987 119.070 0.178 0.000 2.495 94 H HA 0.585 5.106 4.556 -0.059 0.000 0.348 94 H C 0.717 176.165 175.328 0.201 0.000 1.113 94 H CA 0.667 56.819 56.048 0.172 0.000 1.195 94 H CB 1.657 31.455 29.762 0.061 0.000 1.521 94 H HN 1.433 nan 8.280 nan 0.000 0.509 95 G N 4.680 113.231 108.800 -0.414 0.000 2.665 95 G HA2 -0.386 3.539 3.960 -0.058 0.000 0.326 95 G HA3 -0.386 3.539 3.960 -0.058 0.000 0.326 95 G C 0.165 175.168 174.900 0.171 0.000 1.231 95 G CA 1.175 46.180 45.100 -0.158 0.000 0.992 95 G HN 0.808 nan 8.290 nan 0.000 0.549 96 D N -0.048 120.421 120.400 0.114 0.000 2.760 96 D HA 0.408 5.013 4.640 -0.058 0.000 0.314 96 D C 0.797 177.131 176.300 0.056 0.000 1.464 96 D CA 0.867 54.916 54.000 0.082 0.000 0.797 96 D CB -0.354 40.473 40.800 0.046 0.000 1.149 96 D HN 0.886 nan 8.370 nan 0.000 0.455 97 T N -4.422 110.181 114.554 0.081 0.000 2.897 97 T HA 0.652 4.967 4.350 -0.058 0.000 0.278 97 T C 1.552 176.290 174.700 0.063 0.000 0.981 97 T CA -0.254 61.881 62.100 0.059 0.000 0.973 97 T CB 1.686 70.603 68.868 0.082 0.000 1.092 97 T HN -0.004 nan 8.240 nan 0.000 0.543 98 A N 0.560 123.407 122.820 0.044 0.000 1.933 98 A HA 0.001 4.286 4.320 -0.058 0.000 0.218 98 A C 2.425 180.046 177.584 0.061 0.000 1.175 98 A CA 2.143 54.215 52.037 0.060 0.000 0.628 98 A CB -1.797 17.219 19.000 0.028 0.000 0.814 98 A HN 0.905 nan 8.150 nan 0.000 0.444 99 T N -0.149 114.435 114.554 0.050 0.000 2.708 99 T HA -0.128 4.187 4.350 -0.058 0.000 0.266 99 T C 2.053 176.763 174.700 0.017 0.000 1.037 99 T CA 2.001 64.118 62.100 0.028 0.000 1.146 99 T CB -0.548 68.352 68.868 0.054 0.000 0.865 99 T HN 0.594 nan 8.240 nan 0.000 0.435 100 T N 1.916 116.505 114.554 0.058 0.000 2.652 100 T HA -0.110 4.205 4.350 -0.058 0.000 0.267 100 T C 1.551 176.246 174.700 -0.007 0.000 1.039 100 T CA 1.420 63.545 62.100 0.043 0.000 1.153 100 T CB -0.567 68.350 68.868 0.081 0.000 0.863 100 T HN 0.349 nan 8.240 nan 0.000 0.428 101 F N 2.257 122.154 119.950 -0.088 0.000 2.084 101 F HA 0.077 4.570 4.527 -0.057 0.000 0.296 101 F C 2.526 178.262 175.800 -0.106 0.000 1.111 101 F CA 0.959 58.890 58.000 -0.114 0.000 1.224 101 F CB -1.013 37.926 39.000 -0.102 0.000 0.991 101 F HN 0.141 nan 8.300 nan 0.000 0.471 102 A N 0.510 123.098 122.820 -0.385 0.000 1.940 102 A HA -0.117 4.168 4.320 -0.058 0.000 0.219 102 A C 2.408 179.764 177.584 -0.379 0.000 1.176 102 A CA 2.080 53.858 52.037 -0.432 0.000 0.631 102 A CB -1.622 17.281 19.000 -0.160 0.000 0.814 102 A HN 0.560 nan 8.150 nan 0.000 0.446 103 A N -0.721 121.948 122.820 -0.251 0.000 1.930 103 A HA -0.021 4.265 4.320 -0.058 0.000 0.217 103 A C 2.406 179.851 177.584 -0.232 0.000 1.175 103 A CA 1.913 53.834 52.037 -0.193 0.000 0.627 103 A CB -0.742 18.192 19.000 -0.110 0.000 0.815 103 A HN 0.463 nan 8.150 nan 0.000 0.443 104 S N -0.547 114.982 115.700 -0.284 0.000 2.402 104 S HA -0.093 4.343 4.470 -0.058 0.000 0.229 104 S C 1.795 176.194 174.600 -0.336 0.000 1.021 104 S CA 1.298 59.342 58.200 -0.260 0.000 0.974 104 S CB -0.297 62.767 63.200 -0.228 0.000 0.800 104 S HN 0.468 nan 8.310 nan 0.000 0.484 105 L N 1.913 122.778 121.223 -0.597 0.000 2.072 105 L HA 0.167 4.472 4.340 -0.058 0.000 0.205 105 L C 2.361 178.828 176.870 -0.672 0.000 1.079 105 L CA 1.630 56.049 54.840 -0.702 0.000 0.752 105 L CB -1.052 40.423 42.059 -0.973 0.000 0.906 105 L HN 0.223 nan 8.230 nan 0.000 0.436 106 A N -0.320 122.232 122.820 -0.447 0.000 1.908 106 A HA -0.145 4.141 4.320 -0.058 0.000 0.218 106 A C 2.443 179.948 177.584 -0.131 0.000 1.181 106 A CA 1.885 53.788 52.037 -0.223 0.000 0.627 106 A CB -1.181 17.734 19.000 -0.141 0.000 0.818 106 A HN 0.564 nan 8.150 nan 0.000 0.445 107 A N -1.632 121.108 122.820 -0.132 0.000 1.902 107 A HA -0.109 4.176 4.320 -0.058 0.000 0.217 107 A C 2.140 179.725 177.584 0.002 0.000 1.181 107 A CA 1.679 53.684 52.037 -0.054 0.000 0.623 107 A CB -0.791 18.183 19.000 -0.043 0.000 0.818 107 A HN 0.709 nan 8.150 nan 0.000 0.443 108 Y N -0.539 119.660 120.300 -0.169 0.000 2.181 108 Y HA -0.252 4.264 4.550 -0.058 0.000 0.288 108 Y C 2.055 177.972 175.900 0.028 0.000 1.146 108 Y CA 1.553 59.589 58.100 -0.106 0.000 1.164 108 Y CB -0.637 37.716 38.460 -0.178 0.000 0.982 108 Y HN 0.476 nan 8.280 nan 0.000 0.515 109 Y N -0.301 119.949 120.300 -0.083 0.000 2.483 109 Y HA -0.208 4.307 4.550 -0.058 0.000 0.291 109 Y C 1.717 177.527 175.900 -0.151 0.000 1.143 109 Y CA 0.732 58.739 58.100 -0.155 0.000 1.289 109 Y CB -0.022 38.394 38.460 -0.074 0.000 0.983 109 Y HN 0.257 nan 8.280 nan 0.000 0.556 110 Q N -0.311 119.503 119.800 0.024 0.000 2.172 110 Q HA 0.050 4.355 4.340 -0.058 0.000 0.217 110 Q C -0.180 175.798 176.000 -0.036 0.000 0.832 110 Q CA -0.056 55.739 55.803 -0.013 0.000 1.010 110 Q CB 0.670 29.403 28.738 -0.008 0.000 1.133 110 Q HN 0.422 nan 8.270 nan 0.000 0.489 111 Q N 0.259 120.016 119.800 -0.072 0.000 2.457 111 Q HA -0.206 4.100 4.340 -0.058 0.000 0.283 111 Q C -0.628 175.372 176.000 0.001 0.000 1.234 111 Q CA 0.616 56.383 55.803 -0.059 0.000 0.877 111 Q CB -1.625 27.072 28.738 -0.068 0.000 1.250 111 Q HN 0.471 nan 8.270 nan 0.000 0.481 112 I N 1.153 121.733 120.570 0.016 0.000 2.315 112 I HA 0.270 4.405 4.170 -0.058 0.000 0.291 112 I C -1.884 174.268 176.117 0.057 0.000 1.006 112 I CA -2.327 58.992 61.300 0.033 0.000 1.265 112 I CB 0.947 38.959 38.000 0.019 0.000 1.387 112 I HN -0.162 nan 8.210 nan 0.000 0.475 113 P HA 0.047 nan 4.420 nan 0.000 0.267 113 P C -0.733 176.632 177.300 0.109 0.000 1.200 113 P CA -0.052 63.099 63.100 0.085 0.000 0.772 113 P CB 0.606 32.377 31.700 0.118 0.000 0.855 114 V N 2.720 122.680 119.914 0.077 0.000 2.513 114 V HA 0.659 4.745 4.120 -0.058 0.000 0.299 114 V C 0.724 176.909 176.094 0.152 0.000 1.035 114 V CA -0.367 61.979 62.300 0.077 0.000 0.889 114 V CB 1.808 33.623 31.823 -0.015 0.000 0.988 114 V HN 0.716 nan 8.190 nan 0.000 0.440 115 G N 1.486 110.417 108.800 0.217 0.000 2.372 115 G HA2 0.505 4.430 3.960 -0.058 0.000 0.323 115 G HA3 0.505 4.430 3.960 -0.058 0.000 0.323 115 G C -0.953 174.119 174.900 0.287 0.000 1.152 115 G CA -0.324 44.953 45.100 0.294 0.000 0.906 115 G HN 0.840 nan 8.290 nan 0.000 0.460 116 H N 2.716 121.834 119.070 0.081 0.000 2.638 116 H HA 0.403 4.924 4.556 -0.059 0.000 0.303 116 H C -0.625 174.836 175.328 0.221 0.000 1.034 116 H CA -0.683 55.415 56.048 0.084 0.000 1.225 116 H CB 1.332 31.069 29.762 -0.042 0.000 1.394 116 H HN 0.236 nan 8.280 nan 0.000 0.477 117 V N 5.447 125.510 119.914 0.248 0.000 2.530 117 V HA -0.017 4.068 4.120 -0.058 0.000 0.282 117 V C 0.753 176.685 176.094 -0.270 0.000 1.048 117 V CA 0.004 62.368 62.300 0.107 0.000 0.997 117 V CB 1.007 32.915 31.823 0.141 0.000 0.987 117 V HN 1.033 nan 8.190 nan 0.000 0.477 118 E N 2.043 122.129 120.200 -0.189 0.000 2.264 118 E HA -0.179 4.136 4.350 -0.058 0.000 0.223 118 E C -0.078 176.280 176.600 -0.403 0.000 1.220 118 E CA 0.350 56.594 56.400 -0.259 0.000 0.692 118 E CB -0.748 28.741 29.700 -0.351 0.000 1.203 118 E HN 1.005 nan 8.360 nan 0.000 0.384 119 A N 0.226 122.833 122.820 -0.355 0.000 2.304 119 A HA 0.713 4.998 4.320 -0.058 0.000 0.301 119 A C 1.418 178.918 177.584 -0.141 0.000 1.132 119 A CA 0.559 52.368 52.037 -0.380 0.000 0.819 119 A CB 1.241 20.105 19.000 -0.228 0.000 1.094 119 A HN 1.181 nan 8.150 nan 0.000 0.492 120 G N 0.169 108.916 108.800 -0.090 0.000 2.176 120 G HA2 -0.159 3.766 3.960 -0.058 0.000 0.232 120 G HA3 -0.159 3.766 3.960 -0.058 0.000 0.232 120 G C 0.051 174.940 174.900 -0.018 0.000 0.986 120 G CA 0.076 45.150 45.100 -0.044 0.000 0.643 120 G HN 0.819 nan 8.290 nan 0.000 0.522 121 L N 1.171 122.384 121.223 -0.018 0.000 2.410 121 L HA 0.618 4.923 4.340 -0.058 0.000 0.273 121 L C 0.623 177.498 176.870 0.008 0.000 1.152 121 L CA -0.215 54.627 54.840 0.003 0.000 0.855 121 L CB 0.501 42.562 42.059 0.003 0.000 1.129 121 L HN 0.057 nan 8.230 nan 0.000 0.463 122 R N 1.124 121.630 120.500 0.011 0.000 2.651 122 R HA 0.327 4.632 4.340 -0.058 0.000 0.278 122 R C 0.426 176.732 176.300 0.011 0.000 1.010 122 R CA -0.364 55.741 56.100 0.009 0.000 0.896 122 R CB 1.993 32.297 30.300 0.006 0.000 1.211 122 R HN 0.739 nan 8.270 nan 0.000 0.456 123 T N -3.192 111.367 114.554 0.009 0.000 2.969 123 T HA 0.198 4.513 4.350 -0.058 0.000 0.250 123 T C 1.137 175.840 174.700 0.006 0.000 1.021 123 T CA 0.705 62.812 62.100 0.012 0.000 1.003 123 T CB 0.527 69.406 68.868 0.019 0.000 1.040 123 T HN 0.817 nan 8.240 nan 0.000 0.492 124 G N 1.567 110.365 108.800 -0.003 0.000 2.175 124 G HA2 -0.211 3.714 3.960 -0.058 0.000 0.244 124 G HA3 -0.211 3.714 3.960 -0.058 0.000 0.244 124 G C -0.111 174.778 174.900 -0.020 0.000 0.982 124 G CA 0.004 45.097 45.100 -0.011 0.000 0.641 124 G HN 0.808 nan 8.290 nan 0.000 0.527 125 N N 0.476 119.166 118.700 -0.017 0.000 2.531 125 N HA 0.417 5.122 4.740 -0.058 0.000 0.268 125 N C 1.495 176.970 175.510 -0.058 0.000 1.023 125 N CA -0.401 52.633 53.050 -0.026 0.000 0.896 125 N CB 0.928 39.429 38.487 0.023 0.000 1.233 125 N HN 0.547 nan 8.380 nan 0.000 0.512 126 I N 0.511 120.972 120.570 -0.182 0.000 2.850 126 I HA -0.084 4.051 4.170 -0.058 0.000 0.266 126 I C 0.037 176.053 176.117 -0.167 0.000 1.257 126 I CA 1.097 62.256 61.300 -0.236 0.000 1.465 126 I CB -0.274 37.520 38.000 -0.344 0.000 1.091 126 I HN 0.369 nan 8.210 nan 0.000 0.467 127 Y N 0.634 121.005 120.300 0.119 0.000 2.468 127 Y HA 0.354 4.882 4.550 -0.037 0.000 0.268 127 Y C 0.866 176.843 175.900 0.129 0.000 1.177 127 Y CA -0.491 57.683 58.100 0.122 0.000 1.265 127 Y CB 0.514 38.956 38.460 -0.029 0.000 1.103 127 Y HN 0.179 nan 8.280 nan 0.000 0.522 128 S N 1.732 117.556 115.700 0.207 0.000 2.461 128 S HA 0.253 4.688 4.470 -0.058 0.000 0.245 128 S C -3.052 171.606 174.600 0.097 0.000 1.039 128 S CA -1.191 57.101 58.200 0.153 0.000 1.077 128 S CB 0.784 64.051 63.200 0.111 0.000 1.171 128 S HN -0.103 nan 8.310 nan 0.000 0.433 129 P HA 0.370 nan 4.420 nan 0.000 0.282 129 P C -1.204 176.216 177.300 0.201 0.000 1.249 129 P CA -0.356 62.825 63.100 0.136 0.000 0.806 129 P CB 0.563 32.311 31.700 0.079 0.000 0.984 130 W N 5.866 127.200 121.300 0.055 0.000 2.587 130 W HA 0.455 5.104 4.660 -0.019 0.000 0.324 130 W C -1.827 174.726 176.519 0.056 0.000 1.040 130 W CA -2.102 55.288 57.345 0.074 0.000 1.222 130 W CB 1.840 31.384 29.460 0.141 0.000 1.381 130 W HN 0.296 nan 8.180 nan 0.000 0.483 131 P HA 0.058 nan 4.420 nan 0.000 0.257 131 P C 0.510 177.643 177.300 -0.278 0.000 1.281 131 P CA 0.499 63.138 63.100 -0.768 0.000 0.826 131 P CB 0.668 31.775 31.700 -0.988 0.000 1.237 132 E N 1.128 121.241 120.200 -0.145 0.000 2.070 132 E HA -0.235 4.080 4.350 -0.058 0.000 0.197 132 E C 1.958 178.533 176.600 -0.042 0.000 1.004 132 E CA 1.547 57.908 56.400 -0.065 0.000 0.805 132 E CB -0.614 29.074 29.700 -0.019 0.000 0.744 132 E HN 0.329 nan 8.360 nan 0.000 0.451 133 E N -0.094 120.096 120.200 -0.017 0.000 2.085 133 E HA -0.134 4.181 4.350 -0.058 0.000 0.194 133 E C 2.090 178.656 176.600 -0.057 0.000 0.994 133 E CA 1.661 58.050 56.400 -0.018 0.000 0.801 133 E CB -0.730 28.970 29.700 -0.001 0.000 0.743 133 E HN 0.268 nan 8.360 nan 0.000 0.453 134 G N 0.387 109.136 108.800 -0.085 0.000 2.421 134 G HA2 -0.302 3.623 3.960 -0.058 0.000 0.216 134 G HA3 -0.302 3.623 3.960 -0.058 0.000 0.216 134 G C 1.544 176.326 174.900 -0.196 0.000 1.171 134 G CA 0.859 45.875 45.100 -0.141 0.000 0.775 134 G HN 0.220 nan 8.290 nan 0.000 0.543 135 N N 1.133 119.729 118.700 -0.173 0.000 2.061 135 N HA -0.142 4.564 4.740 -0.058 0.000 0.193 135 N C 2.358 177.820 175.510 -0.081 0.000 1.030 135 N CA 1.664 54.626 53.050 -0.146 0.000 0.856 135 N CB -0.426 38.027 38.487 -0.055 0.000 1.023 135 N HN 0.617 nan 8.380 nan 0.000 0.424 136 R N 0.947 121.433 120.500 -0.023 0.000 2.115 136 R HA 0.065 4.370 4.340 -0.058 0.000 0.226 136 R C 1.938 178.258 176.300 0.034 0.000 1.100 136 R CA 1.101 57.236 56.100 0.057 0.000 0.980 136 R CB -0.253 30.114 30.300 0.113 0.000 0.875 136 R HN 0.125 nan 8.270 nan 0.000 0.445 137 K N 1.087 121.473 120.400 -0.022 0.000 2.155 137 K HA 0.013 4.298 4.320 -0.058 0.000 0.203 137 K C 2.090 178.658 176.600 -0.054 0.000 1.052 137 K CA 0.751 57.027 56.287 -0.018 0.000 0.948 137 K CB 0.042 32.521 32.500 -0.034 0.000 0.728 137 K HN 0.192 nan 8.250 nan 0.000 0.448 138 L N 0.006 121.129 121.223 -0.165 0.000 2.072 138 L HA -0.135 4.170 4.340 -0.058 0.000 0.205 138 L C 2.325 179.172 176.870 -0.039 0.000 1.079 138 L CA 1.254 55.942 54.840 -0.253 0.000 0.752 138 L CB -0.503 41.043 42.059 -0.854 0.000 0.906 138 L HN 0.177 nan 8.230 nan 0.000 0.436 139 T N 0.042 114.594 114.554 -0.002 0.000 2.708 139 T HA -0.208 4.107 4.350 -0.058 0.000 0.266 139 T C 2.040 176.658 174.700 -0.137 0.000 1.037 139 T CA 1.380 63.447 62.100 -0.054 0.000 1.146 139 T CB -0.314 68.359 68.868 -0.324 0.000 0.865 139 T HN 0.437 nan 8.240 nan 0.000 0.435 140 A N 1.654 124.433 122.820 -0.068 0.000 1.917 140 A HA -0.016 4.269 4.320 -0.058 0.000 0.219 140 A C 2.638 180.191 177.584 -0.052 0.000 1.182 140 A CA 2.070 54.083 52.037 -0.041 0.000 0.633 140 A CB -1.189 17.780 19.000 -0.050 0.000 0.819 140 A HN 0.541 nan 8.150 nan 0.000 0.448 141 A N -0.923 121.937 122.820 0.067 0.000 2.076 141 A HA 0.053 4.338 4.320 -0.058 0.000 0.220 141 A C 1.741 179.318 177.584 -0.012 0.000 1.160 141 A CA 1.463 53.578 52.037 0.129 0.000 0.653 141 A CB -0.421 18.614 19.000 0.059 0.000 0.801 141 A HN 0.514 nan 8.150 nan 0.000 0.455 142 L N -0.647 120.517 121.223 -0.098 0.000 2.857 142 L HA 0.155 4.460 4.340 -0.058 0.000 0.249 142 L C -0.110 176.674 176.870 -0.143 0.000 1.172 142 L CA -0.308 54.419 54.840 -0.189 0.000 0.980 142 L CB 0.351 42.262 42.059 -0.246 0.000 1.299 142 L HN 0.034 nan 8.230 nan 0.000 0.535 143 T N -0.501 113.944 114.554 -0.182 0.000 2.837 143 T HA 0.114 4.429 4.350 -0.058 0.000 0.285 143 T C 0.730 175.201 174.700 -0.381 0.000 0.984 143 T CA -0.107 61.811 62.100 -0.303 0.000 1.049 143 T CB 2.594 71.187 68.868 -0.458 0.000 0.947 143 T HN 0.161 nan 8.240 nan 0.000 0.472 144 Q N 1.829 121.433 119.800 -0.327 0.000 2.324 144 Q HA 0.094 4.399 4.340 -0.058 0.000 0.207 144 Q C -0.724 174.930 176.000 -0.578 0.000 0.928 144 Q CA 0.703 56.260 55.803 -0.410 0.000 0.890 144 Q CB 0.365 28.849 28.738 -0.423 0.000 1.001 144 Q HN 0.727 nan 8.270 nan 0.000 0.517 145 Y N 0.931 121.015 120.300 -0.361 0.000 2.338 145 Y HA 0.355 4.870 4.550 -0.059 0.000 0.328 145 Y C -0.883 174.580 175.900 -0.729 0.000 0.965 145 Y CA -1.049 56.780 58.100 -0.451 0.000 1.208 145 Y CB 1.107 39.181 38.460 -0.644 0.000 1.132 145 Y HN 0.046 nan 8.280 nan 0.000 0.469 146 H N 4.878 123.811 119.070 -0.227 0.000 2.690 146 H HA 0.218 4.739 4.556 -0.059 0.000 0.289 146 H C -1.056 174.152 175.328 -0.199 0.000 1.089 146 H CA -0.524 55.391 56.048 -0.221 0.000 1.299 146 H CB 0.519 30.171 29.762 -0.183 0.000 1.405 146 H HN 0.617 nan 8.280 nan 0.000 0.463 147 F N 2.046 122.111 119.950 0.191 0.000 2.351 147 F HA 0.316 4.807 4.527 -0.059 0.000 0.362 147 F C 0.883 176.705 175.800 0.036 0.000 1.131 147 F CA -0.811 57.269 58.000 0.133 0.000 1.187 147 F CB 0.606 39.640 39.000 0.056 0.000 1.434 147 F HN 0.504 nan 8.300 nan 0.000 0.553 148 A N 5.375 128.315 122.820 0.199 0.000 2.362 148 A HA 0.366 4.651 4.320 -0.058 0.000 0.276 148 A C -1.543 176.101 177.584 0.099 0.000 1.153 148 A CA -1.342 50.750 52.037 0.091 0.000 0.813 148 A CB 0.328 19.357 19.000 0.048 0.000 1.081 148 A HN 0.429 nan 8.150 nan 0.000 0.507 149 P HA -0.015 nan 4.420 nan 0.000 0.222 149 P C 0.626 177.958 177.300 0.053 0.000 1.153 149 P CA 1.583 64.737 63.100 0.090 0.000 0.798 149 P CB 0.004 31.783 31.700 0.131 0.000 0.796 150 T N -5.034 109.531 114.554 0.018 0.000 2.838 150 T HA 0.334 4.649 4.350 -0.058 0.000 0.292 150 T C 0.537 175.216 174.700 -0.035 0.000 1.113 150 T CA -0.664 61.405 62.100 -0.051 0.000 1.008 150 T CB 1.357 70.155 68.868 -0.118 0.000 1.259 150 T HN -0.279 nan 8.240 nan 0.000 0.520 151 D N 0.603 120.971 120.400 -0.054 0.000 2.224 151 D HA -0.034 4.571 4.640 -0.058 0.000 0.205 151 D C 1.823 178.101 176.300 -0.037 0.000 0.965 151 D CA 1.234 55.209 54.000 -0.041 0.000 0.852 151 D CB -0.106 40.667 40.800 -0.046 0.000 0.947 151 D HN 0.630 nan 8.370 nan 0.000 0.494 152 T N 0.203 114.733 114.554 -0.040 0.000 2.737 152 T HA -0.094 4.221 4.350 -0.058 0.000 0.265 152 T C 2.231 176.920 174.700 -0.018 0.000 1.038 152 T CA 0.954 63.039 62.100 -0.026 0.000 1.144 152 T CB -0.159 68.698 68.868 -0.019 0.000 0.866 152 T HN 0.001 nan 8.240 nan 0.000 0.434 153 S N 0.692 116.384 115.700 -0.012 0.000 2.374 153 S HA -0.139 4.296 4.470 -0.058 0.000 0.227 153 S C 2.114 176.696 174.600 -0.029 0.000 1.037 153 S CA 1.221 59.414 58.200 -0.012 0.000 1.024 153 S CB -0.254 62.946 63.200 -0.001 0.000 0.861 153 S HN 0.406 nan 8.310 nan 0.000 0.456 154 R N 1.005 121.486 120.500 -0.031 0.000 2.070 154 R HA -0.107 4.198 4.340 -0.058 0.000 0.233 154 R C 2.445 178.716 176.300 -0.049 0.000 1.137 154 R CA 1.446 57.517 56.100 -0.048 0.000 0.945 154 R CB -0.586 29.688 30.300 -0.043 0.000 0.845 154 R HN 0.373 nan 8.270 nan 0.000 0.430 155 A N 1.480 124.277 122.820 -0.037 0.000 1.892 155 A HA -0.242 4.043 4.320 -0.058 0.000 0.218 155 A C 1.818 179.386 177.584 -0.028 0.000 1.188 155 A CA 1.958 53.976 52.037 -0.033 0.000 0.631 155 A CB -0.789 18.194 19.000 -0.028 0.000 0.822 155 A HN 0.462 nan 8.150 nan 0.000 0.447 156 N N 0.081 118.768 118.700 -0.022 0.000 2.104 156 N HA -0.132 4.573 4.740 -0.058 0.000 0.190 156 N C 1.589 177.099 175.510 -0.001 0.000 1.024 156 N CA 1.547 54.590 53.050 -0.012 0.000 0.853 156 N CB -0.551 37.932 38.487 -0.007 0.000 1.008 156 N HN 0.542 nan 8.380 nan 0.000 0.424 157 L N 0.310 121.523 121.223 -0.017 0.000 2.109 157 L HA -0.033 4.272 4.340 -0.058 0.000 0.207 157 L C 2.147 179.045 176.870 0.047 0.000 1.086 157 L CA 0.523 55.369 54.840 0.010 0.000 0.760 157 L CB -0.291 41.666 42.059 -0.170 0.000 0.910 157 L HN 0.119 nan 8.230 nan 0.000 0.437 158 L N -0.797 120.413 121.223 -0.021 0.000 2.093 158 L HA -0.217 4.089 4.340 -0.058 0.000 0.208 158 L C 2.584 179.424 176.870 -0.050 0.000 1.085 158 L CA 1.168 55.985 54.840 -0.039 0.000 0.755 158 L CB -0.448 41.583 42.059 -0.047 0.000 0.904 158 L HN 0.334 nan 8.230 nan 0.000 0.435 159 Q N -0.039 119.738 119.800 -0.038 0.000 2.291 159 Q HA -0.194 4.112 4.340 -0.058 0.000 0.206 159 Q C 1.216 177.174 176.000 -0.070 0.000 0.976 159 Q CA 1.108 56.883 55.803 -0.046 0.000 0.875 159 Q CB 0.001 28.721 28.738 -0.030 0.000 0.927 159 Q HN 0.551 nan 8.270 nan 0.000 0.450 160 E N 0.342 120.498 120.200 -0.073 0.000 2.437 160 E HA 0.042 4.358 4.350 -0.058 0.000 0.189 160 E C -0.159 176.193 176.600 -0.413 0.000 1.054 160 E CA -0.287 56.015 56.400 -0.162 0.000 0.874 160 E CB -0.014 29.682 29.700 -0.007 0.000 1.011 160 E HN 0.307 nan 8.360 nan 0.000 0.474 161 N N 0.200 118.726 118.700 -0.290 0.000 2.782 161 N HA -0.194 4.511 4.740 -0.058 0.000 0.251 161 N C -1.019 174.260 175.510 -0.386 0.000 1.101 161 N CA -0.003 52.867 53.050 -0.301 0.000 0.764 161 N CB -0.807 37.515 38.487 -0.275 0.000 1.122 161 N HN 0.195 nan 8.380 nan 0.000 0.561 162 Y N 0.919 121.146 120.300 -0.121 0.000 2.336 162 Y HA 0.239 4.754 4.550 -0.059 0.000 0.331 162 Y C 1.106 176.930 175.900 -0.126 0.000 1.211 162 Y CA -0.446 57.569 58.100 -0.142 0.000 1.346 162 Y CB 0.384 38.655 38.460 -0.315 0.000 1.271 162 Y HN 0.057 nan 8.280 nan 0.000 0.538 163 N N 1.147 119.889 118.700 0.069 0.000 2.497 163 N HA 0.149 4.854 4.740 -0.058 0.000 0.271 163 N C 0.693 176.175 175.510 -0.047 0.000 1.142 163 N CA 0.267 53.316 53.050 -0.003 0.000 0.965 163 N CB 1.457 39.945 38.487 0.003 0.000 1.077 163 N HN 0.860 nan 8.380 nan 0.000 0.462 164 A N 2.622 125.397 122.820 -0.075 0.000 1.986 164 A HA -0.212 4.073 4.320 -0.058 0.000 0.220 164 A C 1.650 179.118 177.584 -0.193 0.000 1.171 164 A CA 1.467 53.431 52.037 -0.122 0.000 0.640 164 A CB -0.399 18.547 19.000 -0.091 0.000 0.811 164 A HN 0.776 nan 8.150 nan 0.000 0.451 165 E N -0.064 120.050 120.200 -0.143 0.000 2.516 165 E HA -0.103 4.212 4.350 -0.058 0.000 0.199 165 E C 0.154 176.597 176.600 -0.262 0.000 1.069 165 E CA 0.769 57.070 56.400 -0.165 0.000 0.876 165 E CB -0.440 29.232 29.700 -0.047 0.000 0.843 165 E HN 0.612 nan 8.360 nan 0.000 0.530 166 N N 0.477 119.025 118.700 -0.253 0.000 2.184 166 N HA 0.249 4.954 4.740 -0.058 0.000 0.206 166 N C -0.176 175.192 175.510 -0.237 0.000 1.151 166 N CA -0.032 52.926 53.050 -0.154 0.000 0.878 166 N CB 1.151 39.667 38.487 0.047 0.000 1.014 166 N HN 0.197 nan 8.380 nan 0.000 0.512 167 I N 0.845 121.098 120.570 -0.528 0.000 2.378 167 I HA 0.359 4.494 4.170 -0.058 0.000 0.291 167 I C -1.046 174.702 176.117 -0.615 0.000 0.992 167 I CA -0.654 60.431 61.300 -0.357 0.000 1.154 167 I CB 0.931 38.803 38.000 -0.213 0.000 1.315 167 I HN -0.243 nan 8.210 nan 0.000 0.448 168 F N 5.340 125.331 119.950 0.069 0.000 2.499 168 F HA 0.379 4.871 4.527 -0.059 0.000 0.333 168 F C -0.025 175.861 175.800 0.144 0.000 1.138 168 F CA -0.973 57.108 58.000 0.135 0.000 0.945 168 F CB 1.625 40.777 39.000 0.254 0.000 1.181 168 F HN 0.005 nan 8.300 nan 0.000 0.435 169 V N 2.944 122.982 119.914 0.207 0.000 2.387 169 V HA 0.113 4.198 4.120 -0.058 0.000 0.260 169 V C 0.825 177.020 176.094 0.169 0.000 1.054 169 V CA 0.472 62.858 62.300 0.143 0.000 0.967 169 V CB 0.497 32.358 31.823 0.064 0.000 1.036 169 V HN 1.011 nan 8.190 nan 0.000 0.481 170 T N 0.744 115.402 114.554 0.173 0.000 2.971 170 T HA 0.497 4.812 4.350 -0.058 0.000 0.252 170 T C 0.873 175.615 174.700 0.070 0.000 1.022 170 T CA 0.373 62.547 62.100 0.125 0.000 0.980 170 T CB 0.550 69.488 68.868 0.117 0.000 1.044 170 T HN 1.482 nan 8.240 nan 0.000 0.501 171 G N 1.495 110.340 108.800 0.075 0.000 2.707 171 G HA2 -0.082 3.843 3.960 -0.058 0.000 0.686 171 G HA3 -0.082 3.843 3.960 -0.058 0.000 0.686 171 G C -1.116 173.831 174.900 0.077 0.000 1.315 171 G CA -0.644 44.498 45.100 0.070 0.000 0.832 171 G HN 0.543 nan 8.290 nan 0.000 0.573 172 N N -0.048 118.714 118.700 0.103 0.000 2.455 172 N HA 0.399 5.104 4.740 -0.058 0.000 0.280 172 N C 1.956 177.497 175.510 0.051 0.000 1.055 172 N CA 0.438 53.542 53.050 0.091 0.000 0.961 172 N CB 1.280 39.844 38.487 0.129 0.000 1.121 172 N HN 0.950 nan 8.380 nan 0.000 0.476 173 T N -0.343 114.225 114.554 0.023 0.000 3.007 173 T HA -0.104 4.211 4.350 -0.058 0.000 0.270 173 T C 1.787 176.470 174.700 -0.029 0.000 1.107 173 T CA 0.623 62.709 62.100 -0.025 0.000 1.118 173 T CB -0.214 68.611 68.868 -0.071 0.000 0.889 173 T HN 0.256 nan 8.240 nan 0.000 0.506 174 V N 1.020 120.931 119.914 -0.006 0.000 2.490 174 V HA -0.057 4.028 4.120 -0.058 0.000 0.250 174 V C 2.306 178.432 176.094 0.053 0.000 1.061 174 V CA 1.386 63.686 62.300 -0.001 0.000 1.064 174 V CB -0.536 31.289 31.823 0.003 0.000 0.670 174 V HN 0.610 nan 8.190 nan 0.000 0.461 175 I N 0.035 120.638 120.570 0.056 0.000 2.202 175 I HA -0.186 3.949 4.170 -0.058 0.000 0.242 175 I C 2.169 178.329 176.117 0.071 0.000 1.091 175 I CA 1.894 63.236 61.300 0.071 0.000 1.368 175 I CB -0.508 37.537 38.000 0.074 0.000 1.058 175 I HN 0.318 nan 8.210 nan 0.000 0.410 176 D N 1.285 121.713 120.400 0.047 0.000 2.123 176 D HA -0.189 4.416 4.640 -0.058 0.000 0.196 176 D C 2.228 178.581 176.300 0.089 0.000 0.992 176 D CA 1.577 55.603 54.000 0.045 0.000 0.833 176 D CB -0.221 40.578 40.800 -0.001 0.000 0.954 176 D HN 0.365 nan 8.370 nan 0.000 0.455 177 A N 0.441 123.312 122.820 0.086 0.000 1.858 177 A HA -0.124 4.161 4.320 -0.058 0.000 0.216 177 A C 2.110 179.889 177.584 0.326 0.000 1.190 177 A CA 1.165 53.325 52.037 0.205 0.000 0.617 177 A CB -0.968 18.082 19.000 0.083 0.000 0.827 177 A HN 0.254 nan 8.150 nan 0.000 0.443 178 L N -0.027 121.348 121.223 0.252 0.000 2.013 178 L HA -0.176 4.130 4.340 -0.058 0.000 0.212 178 L C 2.309 179.252 176.870 0.122 0.000 1.073 178 L CA 1.926 56.883 54.840 0.195 0.000 0.753 178 L CB -0.431 41.713 42.059 0.141 0.000 0.890 178 L HN 0.425 nan 8.230 nan 0.000 0.432 179 L N -0.894 120.395 121.223 0.110 0.000 2.201 179 L HA -0.149 4.156 4.340 -0.058 0.000 0.212 179 L C 2.618 179.542 176.870 0.091 0.000 1.105 179 L CA 0.937 55.829 54.840 0.086 0.000 0.775 179 L CB -0.927 41.177 42.059 0.075 0.000 0.913 179 L HN 0.412 nan 8.230 nan 0.000 0.440 180 A N -0.246 122.651 122.820 0.129 0.000 1.897 180 A HA -0.096 4.189 4.320 -0.058 0.000 0.215 180 A C 2.303 179.914 177.584 0.046 0.000 1.181 180 A CA 1.358 53.468 52.037 0.123 0.000 0.620 180 A CB -0.621 18.526 19.000 0.246 0.000 0.821 180 A HN 0.169 nan 8.150 nan 0.000 0.443 181 V N 0.290 120.234 119.914 0.049 0.000 2.427 181 V HA -0.185 3.900 4.120 -0.058 0.000 0.248 181 V C 2.691 178.747 176.094 -0.064 0.000 1.051 181 V CA 1.945 64.212 62.300 -0.056 0.000 1.048 181 V CB -0.820 30.978 31.823 -0.042 0.000 0.666 181 V HN 0.563 nan 8.190 nan 0.000 0.456 182 R N 0.478 120.960 120.500 -0.029 0.000 2.096 182 R HA -0.201 4.104 4.340 -0.058 0.000 0.235 182 R C 2.287 178.573 176.300 -0.022 0.000 1.127 182 R CA 2.058 58.125 56.100 -0.055 0.000 0.968 182 R CB -0.259 30.046 30.300 0.007 0.000 0.861 182 R HN 0.601 nan 8.270 nan 0.000 0.440 183 E N 0.894 121.119 120.200 0.040 0.000 2.077 183 E HA -0.176 4.139 4.350 -0.058 0.000 0.193 183 E C 1.865 178.480 176.600 0.026 0.000 0.989 183 E CA 1.676 58.117 56.400 0.069 0.000 0.800 183 E CB -0.124 29.612 29.700 0.059 0.000 0.746 183 E HN 0.238 nan 8.360 nan 0.000 0.452 184 K N -0.366 120.019 120.400 -0.024 0.000 2.283 184 K HA -0.034 4.251 4.320 -0.058 0.000 0.202 184 K C 1.876 178.442 176.600 -0.058 0.000 1.048 184 K CA 1.118 57.375 56.287 -0.050 0.000 0.948 184 K CB -0.058 32.380 32.500 -0.104 0.000 0.742 184 K HN 0.217 nan 8.250 nan 0.000 0.458 185 I N -0.585 119.931 120.570 -0.091 0.000 2.339 185 I HA -0.179 3.956 4.170 -0.058 0.000 0.245 185 I C 1.722 177.776 176.117 -0.105 0.000 1.096 185 I CA 1.051 62.277 61.300 -0.124 0.000 1.408 185 I CB -0.187 37.703 38.000 -0.184 0.000 1.092 185 I HN 0.234 nan 8.210 nan 0.000 0.423 186 H N -0.044 119.040 119.070 0.023 0.000 2.389 186 H HA -0.126 4.395 4.556 -0.058 0.000 0.299 186 H C 2.418 177.754 175.328 0.013 0.000 1.081 186 H CA 1.941 58.002 56.048 0.021 0.000 1.345 186 H CB 0.043 29.814 29.762 0.015 0.000 1.393 186 H HN 0.389 nan 8.280 nan 0.000 0.520 187 T N -1.750 112.871 114.554 0.113 0.000 2.894 187 T HA -0.122 4.193 4.350 -0.058 0.000 0.258 187 T C 1.128 175.850 174.700 0.036 0.000 1.043 187 T CA 0.742 62.881 62.100 0.064 0.000 1.141 187 T CB -0.071 68.824 68.868 0.045 0.000 0.873 187 T HN 0.108 nan 8.240 nan 0.000 0.449 188 D N 1.249 121.659 120.400 0.018 0.000 2.422 188 D HA 0.150 4.755 4.640 -0.058 0.000 0.227 188 D C 1.071 177.374 176.300 0.003 0.000 1.190 188 D CA -0.398 53.603 54.000 0.001 0.000 0.905 188 D CB 0.642 41.431 40.800 -0.018 0.000 1.034 188 D HN 0.069 nan 8.370 nan 0.000 0.507 189 M N 1.976 121.584 119.600 0.012 0.000 2.374 189 M HA -0.106 4.339 4.480 -0.058 0.000 0.264 189 M C 1.195 177.494 176.300 -0.001 0.000 1.067 189 M CA 0.831 56.141 55.300 0.015 0.000 1.103 189 M CB -0.432 32.180 32.600 0.019 0.000 1.402 189 M HN 0.341 nan 8.290 nan 0.000 0.444 190 D N 0.376 120.769 120.400 -0.011 0.000 2.183 190 D HA -0.072 4.533 4.640 -0.058 0.000 0.205 190 D C 1.938 178.215 176.300 -0.038 0.000 0.962 190 D CA 0.522 54.509 54.000 -0.021 0.000 0.849 190 D CB 0.125 40.914 40.800 -0.020 0.000 0.978 190 D HN 0.224 nan 8.370 nan 0.000 0.488 191 L N 0.890 122.086 121.223 -0.044 0.000 2.056 191 L HA -0.086 4.220 4.340 -0.058 0.000 0.207 191 L C 2.255 179.066 176.870 -0.098 0.000 1.078 191 L CA 1.759 56.558 54.840 -0.068 0.000 0.749 191 L CB -0.757 41.263 42.059 -0.066 0.000 0.901 191 L HN 0.034 nan 8.230 nan 0.000 0.433 192 Q N -0.830 118.929 119.800 -0.069 0.000 2.124 192 Q HA -0.199 4.106 4.340 -0.058 0.000 0.202 192 Q C 2.098 178.045 176.000 -0.088 0.000 0.977 192 Q CA 1.753 57.517 55.803 -0.065 0.000 0.850 192 Q CB -0.173 28.575 28.738 0.017 0.000 0.901 192 Q HN 0.667 nan 8.270 nan 0.000 0.429 193 A N -0.405 122.382 122.820 -0.056 0.000 1.968 193 A HA -0.119 4.167 4.320 -0.058 0.000 0.217 193 A C 2.129 179.664 177.584 -0.082 0.000 1.169 193 A CA 1.663 53.673 52.037 -0.046 0.000 0.638 193 A CB -0.624 18.361 19.000 -0.025 0.000 0.812 193 A HN 0.458 nan 8.150 nan 0.000 0.446 194 T N 0.404 114.895 114.554 -0.104 0.000 2.812 194 T HA -0.023 4.292 4.350 -0.058 0.000 0.264 194 T C 1.811 176.403 174.700 -0.181 0.000 1.042 194 T CA 1.331 63.360 62.100 -0.119 0.000 1.140 194 T CB -0.321 68.486 68.868 -0.101 0.000 0.870 194 T HN 0.338 nan 8.240 nan 0.000 0.445 195 L N 0.728 121.788 121.223 -0.271 0.000 2.056 195 L HA -0.054 4.251 4.340 -0.058 0.000 0.207 195 L C 2.824 179.449 176.870 -0.409 0.000 1.078 195 L CA 1.367 55.935 54.840 -0.452 0.000 0.749 195 L CB -0.464 41.086 42.059 -0.848 0.000 0.901 195 L HN 0.306 nan 8.230 nan 0.000 0.433 196 E N 0.187 120.199 120.200 -0.313 0.000 2.085 196 E HA -0.258 4.057 4.350 -0.058 0.000 0.194 196 E C 2.179 178.800 176.600 0.034 0.000 0.994 196 E CA 1.621 58.021 56.400 0.001 0.000 0.801 196 E CB 0.040 29.773 29.700 0.054 0.000 0.743 196 E HN 0.496 nan 8.360 nan 0.000 0.453 197 S N -0.347 115.320 115.700 -0.055 0.000 2.515 197 S HA -0.103 4.333 4.470 -0.058 0.000 0.231 197 S C 1.677 176.194 174.600 -0.138 0.000 0.987 197 S CA 0.601 58.763 58.200 -0.064 0.000 0.936 197 S CB -0.035 63.124 63.200 -0.069 0.000 0.766 197 S HN 0.309 nan 8.310 nan 0.000 0.528 198 Q N -0.305 119.333 119.800 -0.270 0.000 2.378 198 Q HA 0.187 4.492 4.340 -0.058 0.000 0.205 198 Q C -0.502 175.016 176.000 -0.803 0.000 0.954 198 Q CA 0.626 56.079 55.803 -0.583 0.000 0.901 198 Q CB -0.001 28.215 28.738 -0.870 0.000 0.981 198 Q HN 0.728 nan 8.270 nan 0.000 0.483 199 F N 0.529 120.496 119.950 0.029 0.000 2.523 199 F HA 0.270 4.761 4.527 -0.059 0.000 0.322 199 F C -1.775 174.060 175.800 0.058 0.000 1.361 199 F CA -1.894 56.146 58.000 0.067 0.000 1.151 199 F CB 1.257 40.335 39.000 0.131 0.000 1.391 199 F HN -0.056 nan 8.300 nan 0.000 0.566 200 P HA -0.152 nan 4.420 nan 0.000 0.225 200 P C 1.537 178.892 177.300 0.093 0.000 1.156 200 P CA 1.017 64.167 63.100 0.084 0.000 0.787 200 P CB 0.120 31.839 31.700 0.032 0.000 0.802 201 M N -1.677 117.990 119.600 0.113 0.000 2.686 201 M HA 0.090 4.535 4.480 -0.058 0.000 0.246 201 M C 0.246 176.604 176.300 0.095 0.000 1.096 201 M CA 0.770 56.127 55.300 0.095 0.000 1.076 201 M CB -1.534 31.125 32.600 0.098 0.000 1.504 201 M HN -0.157 nan 8.290 nan 0.000 0.524 202 L N 2.324 123.619 121.223 0.119 0.000 2.265 202 L HA 0.298 4.603 4.340 -0.058 0.000 0.288 202 L C -0.416 176.490 176.870 0.060 0.000 1.058 202 L CA -0.335 54.557 54.840 0.087 0.000 0.809 202 L CB 0.737 42.858 42.059 0.103 0.000 1.179 202 L HN 0.047 nan 8.230 nan 0.000 0.429 203 D N 2.706 123.126 120.400 0.033 0.000 2.443 203 D HA 0.302 4.907 4.640 -0.058 0.000 0.221 203 D C 0.823 177.124 176.300 0.002 0.000 1.097 203 D CA -0.361 53.650 54.000 0.019 0.000 0.865 203 D CB 1.895 42.702 40.800 0.013 0.000 1.034 203 D HN 0.563 nan 8.370 nan 0.000 0.511 204 A N 2.785 125.608 122.820 0.006 0.000 2.186 204 A HA -0.139 4.146 4.320 -0.058 0.000 0.219 204 A C 1.862 179.430 177.584 -0.027 0.000 1.159 204 A CA 1.607 53.638 52.037 -0.009 0.000 0.680 204 A CB -0.362 18.642 19.000 0.008 0.000 0.787 204 A HN 0.543 nan 8.150 nan 0.000 0.467 205 S N -1.154 114.531 115.700 -0.025 0.000 2.558 205 S HA 0.171 4.606 4.470 -0.058 0.000 0.217 205 S C 0.606 175.172 174.600 -0.056 0.000 0.975 205 S CA -0.110 58.068 58.200 -0.038 0.000 0.912 205 S CB 0.070 63.255 63.200 -0.026 0.000 0.776 205 S HN 0.522 nan 8.310 nan 0.000 0.526 206 K N 1.399 121.767 120.400 -0.054 0.000 2.156 206 K HA 0.393 4.678 4.320 -0.058 0.000 0.254 206 K C -0.784 175.754 176.600 -0.104 0.000 0.950 206 K CA -0.669 55.577 56.287 -0.068 0.000 0.849 206 K CB 1.262 33.740 32.500 -0.036 0.000 1.100 206 K HN 0.055 nan 8.250 nan 0.000 0.434 207 K N 2.188 122.497 120.400 -0.152 0.000 2.378 207 K HA 0.071 4.356 4.320 -0.058 0.000 0.288 207 K C -0.363 176.195 176.600 -0.070 0.000 1.057 207 K CA -0.416 55.740 56.287 -0.217 0.000 0.971 207 K CB 0.290 32.547 32.500 -0.406 0.000 0.975 207 K HN 0.220 nan 8.250 nan 0.000 0.475 208 L N 5.657 126.868 121.223 -0.020 0.000 2.319 208 L HA 0.272 4.577 4.340 -0.058 0.000 0.280 208 L C -0.681 176.202 176.870 0.021 0.000 1.099 208 L CA 0.122 54.956 54.840 -0.009 0.000 0.828 208 L CB 0.426 42.456 42.059 -0.047 0.000 1.150 208 L HN 0.497 nan 8.230 nan 0.000 0.442 209 I N 6.415 126.986 120.570 0.002 0.000 2.307 209 I HA 0.202 4.337 4.170 -0.058 0.000 0.289 209 I C -0.692 175.403 176.117 -0.036 0.000 1.021 209 I CA -0.663 60.632 61.300 -0.008 0.000 1.224 209 I CB 1.345 39.338 38.000 -0.011 0.000 1.376 209 I HN 0.453 nan 8.210 nan 0.000 0.470 210 L N 9.125 130.312 121.223 -0.060 0.000 2.261 210 L HA 0.404 4.709 4.340 -0.058 0.000 0.289 210 L C -0.401 176.419 176.870 -0.084 0.000 1.059 210 L CA -0.145 54.649 54.840 -0.077 0.000 0.816 210 L CB 1.075 43.055 42.059 -0.132 0.000 1.191 210 L HN 0.273 nan 8.230 nan 0.000 0.431 211 V N 4.567 124.413 119.914 -0.113 0.000 2.407 211 V HA 0.686 4.771 4.120 -0.058 0.000 0.278 211 V C 0.440 176.406 176.094 -0.213 0.000 1.037 211 V CA -0.089 62.036 62.300 -0.293 0.000 0.900 211 V CB 1.091 32.506 31.823 -0.679 0.000 0.983 211 V HN 0.918 nan 8.190 nan 0.000 0.459 212 T N 1.404 115.888 114.554 -0.117 0.000 2.865 212 T HA 0.981 5.296 4.350 -0.058 0.000 0.294 212 T C -0.181 174.529 174.700 0.017 0.000 1.119 212 T CA -0.146 61.999 62.100 0.076 0.000 1.007 212 T CB 2.333 71.325 68.868 0.206 0.000 1.225 212 T HN 1.342 nan 8.240 nan 0.000 0.515 213 G N 0.197 109.037 108.800 0.067 0.000 2.321 213 G HA2 0.415 4.340 3.960 -0.058 0.000 0.296 213 G HA3 0.415 4.340 3.960 -0.058 0.000 0.296 213 G C -0.927 173.969 174.900 -0.005 0.000 1.287 213 G CA -0.472 44.626 45.100 -0.003 0.000 0.846 213 G HN 1.282 nan 8.290 nan 0.000 0.508 214 H N 0.143 119.221 119.070 0.014 0.000 2.581 214 H HA 0.500 5.023 4.556 -0.055 0.000 0.369 214 H C 0.337 175.652 175.328 -0.022 0.000 1.351 214 H CA -0.061 55.983 56.048 -0.007 0.000 1.434 214 H CB 0.636 30.389 29.762 -0.016 0.000 1.558 214 H HN 0.500 nan 8.280 nan 0.000 0.608 215 R N 0.280 120.852 120.500 0.121 0.000 2.756 215 R HA 0.083 4.388 4.340 -0.058 0.000 0.264 215 R C 0.190 176.479 176.300 -0.018 0.000 1.026 215 R CA -0.083 56.040 56.100 0.038 0.000 1.121 215 R CB 0.488 30.826 30.300 0.063 0.000 0.999 215 R HN 0.538 nan 8.270 nan 0.000 0.449 216 R N 2.569 122.999 120.500 -0.115 0.000 2.477 216 R HA 0.076 4.381 4.340 -0.058 0.000 0.285 216 R C -0.183 176.076 176.300 -0.068 0.000 1.415 216 R CA -0.286 55.678 56.100 -0.228 0.000 1.446 216 R CB 1.195 31.118 30.300 -0.629 0.000 1.110 216 R HN 0.651 nan 8.270 nan 0.000 0.590 217 E N 0.391 120.598 120.200 0.011 0.000 2.216 217 E HA -0.047 4.268 4.350 -0.058 0.000 0.192 217 E C 0.375 177.028 176.600 0.089 0.000 0.988 217 E CA 0.765 57.199 56.400 0.055 0.000 0.834 217 E CB 0.392 30.127 29.700 0.058 0.000 0.772 217 E HN 0.456 nan 8.360 nan 0.000 0.479 218 S N -0.788 114.974 115.700 0.102 0.000 2.566 218 S HA 0.421 4.856 4.470 -0.058 0.000 0.298 218 S C -0.593 174.176 174.600 0.282 0.000 1.083 218 S CA -0.908 57.391 58.200 0.166 0.000 0.978 218 S CB 1.044 64.316 63.200 0.119 0.000 1.073 218 S HN 0.093 nan 8.310 nan 0.000 0.491 219 F N 2.594 122.651 119.950 0.178 0.000 2.573 219 F HA 0.544 5.036 4.527 -0.059 0.000 0.349 219 F C 0.802 176.704 175.800 0.170 0.000 1.213 219 F CA -0.551 57.597 58.000 0.246 0.000 1.300 219 F CB -0.607 38.484 39.000 0.152 0.000 1.661 219 F HN 0.897 nan 8.300 nan 0.000 0.616 220 G N 1.110 109.905 108.800 -0.007 0.000 2.588 220 G HA2 0.338 4.263 3.960 -0.058 0.000 0.281 220 G HA3 0.338 4.263 3.960 -0.058 0.000 0.281 220 G C 1.055 175.839 174.900 -0.193 0.000 1.236 220 G CA -0.268 44.798 45.100 -0.056 0.000 0.969 220 G HN 0.617 nan 8.290 nan 0.000 0.504 221 G N -0.265 108.473 108.800 -0.103 0.000 2.446 221 G HA2 -0.051 3.874 3.960 -0.058 0.000 0.217 221 G HA3 -0.051 3.874 3.960 -0.058 0.000 0.217 221 G C 1.814 176.657 174.900 -0.094 0.000 1.168 221 G CA 1.617 46.653 45.100 -0.106 0.000 0.771 221 G HN 0.971 nan 8.290 nan 0.000 0.551 222 G N 0.467 109.250 108.800 -0.028 0.000 2.529 222 G HA2 -0.303 3.622 3.960 -0.058 0.000 0.219 222 G HA3 -0.303 3.622 3.960 -0.058 0.000 0.219 222 G C 1.664 176.603 174.900 0.066 0.000 1.177 222 G CA 1.138 46.253 45.100 0.025 0.000 0.773 222 G HN 0.313 nan 8.290 nan 0.000 0.573 223 F N 2.624 122.475 119.950 -0.166 0.000 2.186 223 F HA -0.025 4.468 4.527 -0.056 0.000 0.299 223 F C 2.817 178.468 175.800 -0.248 0.000 1.090 223 F CA 1.498 59.396 58.000 -0.170 0.000 1.307 223 F CB -0.511 38.401 39.000 -0.147 0.000 1.019 223 F HN 0.540 nan 8.300 nan 0.000 0.489 224 E N -0.387 119.506 120.200 -0.513 0.000 2.152 224 E HA -0.164 4.151 4.350 -0.058 0.000 0.192 224 E C 2.231 178.735 176.600 -0.161 0.000 0.983 224 E CA 0.881 57.001 56.400 -0.468 0.000 0.818 224 E CB -0.565 28.823 29.700 -0.520 0.000 0.758 224 E HN 0.342 nan 8.360 nan 0.000 0.467 225 R N 0.500 120.938 120.500 -0.103 0.000 2.096 225 R HA -0.031 4.274 4.340 -0.058 0.000 0.235 225 R C 2.381 178.678 176.300 -0.005 0.000 1.127 225 R CA 1.530 57.610 56.100 -0.034 0.000 0.968 225 R CB -0.336 29.955 30.300 -0.016 0.000 0.861 225 R HN 0.314 nan 8.270 nan 0.000 0.440 226 I N -0.067 120.517 120.570 0.022 0.000 2.252 226 I HA -0.311 3.824 4.170 -0.058 0.000 0.245 226 I C 2.373 178.516 176.117 0.042 0.000 1.102 226 I CA 0.922 62.260 61.300 0.063 0.000 1.385 226 I CB -0.287 37.818 38.000 0.174 0.000 1.064 226 I HN 0.239 nan 8.210 nan 0.000 0.414 227 C N 0.389 119.680 119.300 -0.015 0.000 2.432 227 C HA -0.180 4.245 4.460 -0.058 0.000 0.277 227 C C 2.840 177.835 174.990 0.007 0.000 1.249 227 C CA 0.850 59.855 59.018 -0.022 0.000 1.725 227 C CB -1.130 26.549 27.740 -0.102 0.000 2.028 227 C HN 0.515 nan 8.230 nan 0.000 0.477 228 Q N 0.605 120.405 119.800 0.000 0.000 2.135 228 Q HA -0.168 4.137 4.340 -0.058 0.000 0.204 228 Q C 2.480 178.492 176.000 0.019 0.000 0.981 228 Q CA 1.807 57.617 55.803 0.012 0.000 0.856 228 Q CB -0.333 28.410 28.738 0.008 0.000 0.902 228 Q HN 0.771 nan 8.270 nan 0.000 0.425 229 A N 0.840 123.672 122.820 0.019 0.000 1.898 229 A HA -0.131 4.154 4.320 -0.058 0.000 0.216 229 A C 2.050 179.651 177.584 0.028 0.000 1.181 229 A CA 0.967 53.018 52.037 0.023 0.000 0.620 229 A CB -0.575 18.436 19.000 0.017 0.000 0.819 229 A HN 0.274 nan 8.150 nan 0.000 0.442 230 L N -0.651 120.590 121.223 0.030 0.000 2.093 230 L HA -0.158 4.147 4.340 -0.058 0.000 0.208 230 L C 2.448 179.344 176.870 0.044 0.000 1.085 230 L CA 1.089 55.951 54.840 0.037 0.000 0.755 230 L CB -0.567 41.524 42.059 0.053 0.000 0.904 230 L HN 0.381 nan 8.230 nan 0.000 0.435 231 I N -0.534 120.060 120.570 0.040 0.000 2.163 231 I HA -0.251 3.885 4.170 -0.058 0.000 0.240 231 I C 2.551 178.692 176.117 0.040 0.000 1.081 231 I CA 1.469 62.791 61.300 0.036 0.000 1.353 231 I CB -0.531 37.486 38.000 0.027 0.000 1.054 231 I HN 0.205 nan 8.210 nan 0.000 0.407 232 T N 0.131 114.709 114.554 0.040 0.000 2.684 232 T HA -0.188 4.127 4.350 -0.058 0.000 0.267 232 T C 1.903 176.649 174.700 0.076 0.000 1.036 232 T CA 2.177 64.305 62.100 0.045 0.000 1.148 232 T CB -0.405 68.488 68.868 0.041 0.000 0.863 232 T HN 0.374 nan 8.240 nan 0.000 0.436 233 T N 1.899 116.508 114.554 0.092 0.000 2.737 233 T HA 0.010 4.325 4.350 -0.058 0.000 0.265 233 T C 2.419 177.220 174.700 0.168 0.000 1.038 233 T CA 1.135 63.330 62.100 0.158 0.000 1.144 233 T CB -0.587 68.324 68.868 0.072 0.000 0.866 233 T HN 0.428 nan 8.240 nan 0.000 0.434 234 A N 1.693 124.570 122.820 0.095 0.000 1.908 234 A HA -0.172 4.113 4.320 -0.058 0.000 0.218 234 A C 2.202 179.827 177.584 0.068 0.000 1.181 234 A CA 1.784 53.868 52.037 0.079 0.000 0.627 234 A CB -0.573 18.460 19.000 0.055 0.000 0.818 234 A HN 0.595 nan 8.150 nan 0.000 0.445 235 E N -0.464 119.765 120.200 0.048 0.000 2.072 235 E HA -0.171 4.145 4.350 -0.058 0.000 0.191 235 E C 1.954 178.549 176.600 -0.009 0.000 0.985 235 E CA 1.206 57.618 56.400 0.019 0.000 0.801 235 E CB -0.159 29.548 29.700 0.013 0.000 0.750 235 E HN 0.687 nan 8.360 nan 0.000 0.452 236 Q N -0.167 119.624 119.800 -0.016 0.000 2.444 236 Q HA 0.010 4.315 4.340 -0.058 0.000 0.206 236 Q C -0.069 175.687 176.000 -0.406 0.000 0.948 236 Q CA 0.451 56.160 55.803 -0.156 0.000 0.946 236 Q CB 0.474 29.127 28.738 -0.143 0.000 1.027 236 Q HN 0.356 nan 8.270 nan 0.000 0.513 237 H N -0.231 118.839 119.070 -0.000 0.000 2.514 237 H HA 0.138 4.660 4.556 -0.058 0.000 0.226 237 H C -1.975 173.348 175.328 -0.009 0.000 1.421 237 H CA -1.496 54.549 56.048 -0.005 0.000 1.394 237 H CB 1.170 30.931 29.762 -0.001 0.000 1.701 237 H HN 0.073 nan 8.280 nan 0.000 0.515 238 P HA -0.162 nan 4.420 nan 0.000 0.225 238 P C 1.370 178.685 177.300 0.025 0.000 1.148 238 P CA 1.019 64.134 63.100 0.026 0.000 0.779 238 P CB 0.385 32.085 31.700 -0.000 0.000 0.780 239 E N 0.204 120.425 120.200 0.035 0.000 2.482 239 E HA -0.061 4.254 4.350 -0.058 0.000 0.196 239 E C 0.901 177.496 176.600 -0.009 0.000 1.047 239 E CA 0.130 56.533 56.400 0.006 0.000 0.869 239 E CB -1.193 28.506 29.700 -0.003 0.000 0.836 239 E HN 0.304 nan 8.360 nan 0.000 0.520 240 C N -0.482 118.832 119.300 0.023 0.000 2.345 240 C HA 0.752 5.177 4.460 -0.058 0.000 0.370 240 C C -0.192 174.803 174.990 0.008 0.000 1.209 240 C CA -0.820 58.197 59.018 -0.002 0.000 2.133 240 C CB 1.217 28.958 27.740 0.002 0.000 2.293 240 C HN 0.383 nan 8.230 nan 0.000 0.544 241 Q N 0.585 120.385 119.800 0.001 0.000 2.331 241 Q HA 0.688 4.993 4.340 -0.058 0.000 0.272 241 Q C -1.663 174.346 176.000 0.015 0.000 1.062 241 Q CA -0.523 55.287 55.803 0.012 0.000 0.806 241 Q CB 1.779 30.521 28.738 0.006 0.000 1.312 241 Q HN 0.858 nan 8.270 nan 0.000 0.431 242 I N 4.239 124.828 120.570 0.031 0.000 2.355 242 I HA 0.306 4.441 4.170 -0.058 0.000 0.288 242 I C -1.007 175.149 176.117 0.065 0.000 0.999 242 I CA -0.862 60.461 61.300 0.038 0.000 1.163 242 I CB 1.442 39.469 38.000 0.044 0.000 1.316 242 I HN 0.436 nan 8.210 nan 0.000 0.454 243 L N 8.294 129.551 121.223 0.057 0.000 2.305 243 L HA 0.461 4.766 4.340 -0.058 0.000 0.284 243 L C -1.484 175.487 176.870 0.167 0.000 1.013 243 L CA -0.406 54.490 54.840 0.093 0.000 0.819 243 L CB 1.103 43.178 42.059 0.027 0.000 1.227 243 L HN 0.396 nan 8.230 nan 0.000 0.417 244 Y N 7.061 127.399 120.300 0.063 0.000 2.594 244 Y HA 0.560 5.075 4.550 -0.059 0.000 0.338 244 Y C -2.601 173.362 175.900 0.106 0.000 1.019 244 Y CA -3.303 54.847 58.100 0.084 0.000 1.306 244 Y CB 1.100 39.617 38.460 0.096 0.000 1.094 244 Y HN 0.505 nan 8.280 nan 0.000 0.534 245 P HA 0.256 nan 4.420 nan 0.000 0.280 245 P C -0.914 176.505 177.300 0.200 0.000 1.300 245 P CA 0.278 63.535 63.100 0.262 0.000 0.785 245 P CB 1.461 33.336 31.700 0.291 0.000 0.874 246 V N 3.933 123.842 119.914 -0.008 0.000 3.048 246 V HA 0.398 4.483 4.120 -0.058 0.000 0.303 246 V C -1.661 174.408 176.094 -0.041 0.000 1.214 246 V CA -0.856 61.377 62.300 -0.112 0.000 0.984 246 V CB 2.290 33.753 31.823 -0.600 0.000 1.054 246 V HN 0.528 nan 8.190 nan 0.000 0.430 247 H N 5.424 124.453 119.070 -0.069 0.000 2.519 247 H HA 0.717 5.237 4.556 -0.059 0.000 0.316 247 H C -1.066 174.239 175.328 -0.039 0.000 1.065 247 H CA -0.284 55.741 56.048 -0.037 0.000 1.264 247 H CB 1.168 30.922 29.762 -0.014 0.000 1.413 247 H HN 0.651 nan 8.280 nan 0.000 0.465 248 L N 5.007 125.925 121.223 -0.509 0.000 2.333 248 L HA 0.325 4.630 4.340 -0.058 0.000 0.280 248 L C -0.182 176.463 176.870 -0.376 0.000 1.004 248 L CA -1.237 53.432 54.840 -0.285 0.000 0.820 248 L CB 1.438 43.425 42.059 -0.120 0.000 1.247 248 L HN 0.776 nan 8.230 nan 0.000 0.416 249 N N 3.516 122.131 118.700 -0.140 0.000 2.483 249 N HA 0.309 5.014 4.740 -0.058 0.000 0.269 249 N C -2.030 173.458 175.510 -0.037 0.000 1.209 249 N CA -1.680 51.342 53.050 -0.047 0.000 0.969 249 N CB 0.179 38.701 38.487 0.059 0.000 1.173 249 N HN 0.207 nan 8.380 nan 0.000 0.475 250 P HA -0.235 nan 4.420 nan 0.000 0.218 250 P C 0.313 177.603 177.300 -0.017 0.000 1.154 250 P CA 1.623 64.712 63.100 -0.020 0.000 0.872 250 P CB 0.029 31.726 31.700 -0.004 0.000 0.790 251 N N -0.550 118.152 118.700 0.003 0.000 2.223 251 N HA -0.089 4.617 4.740 -0.058 0.000 0.185 251 N C 1.765 177.281 175.510 0.011 0.000 1.016 251 N CA 0.749 53.805 53.050 0.010 0.000 0.863 251 N CB -0.809 37.697 38.487 0.032 0.000 0.983 251 N HN 0.124 nan 8.380 nan 0.000 0.429 252 V N 0.714 120.649 119.914 0.035 0.000 3.471 252 V HA 0.099 4.185 4.120 -0.058 0.000 0.258 252 V C 2.323 178.423 176.094 0.010 0.000 1.192 252 V CA 0.356 62.707 62.300 0.084 0.000 1.116 252 V CB -0.050 31.904 31.823 0.218 0.000 0.792 252 V HN 0.113 nan 8.190 nan 0.000 0.459 253 R N 0.309 120.792 120.500 -0.029 0.000 2.081 253 R HA -0.220 4.086 4.340 -0.058 0.000 0.235 253 R C 2.179 178.414 176.300 -0.107 0.000 1.131 253 R CA 2.230 58.293 56.100 -0.062 0.000 0.960 253 R CB -0.210 30.050 30.300 -0.067 0.000 0.856 253 R HN 0.628 nan 8.270 nan 0.000 0.436 254 E N 0.797 120.925 120.200 -0.120 0.000 2.023 254 E HA -0.120 4.195 4.350 -0.058 0.000 0.196 254 E C -0.894 175.562 176.600 -0.238 0.000 1.003 254 E CA 1.958 58.272 56.400 -0.145 0.000 0.809 254 E CB -0.840 28.790 29.700 -0.116 0.000 0.755 254 E HN 0.318 nan 8.360 nan 0.000 0.449 255 P HA -0.117 nan 4.420 nan 0.000 0.220 255 P C 1.465 178.372 177.300 -0.654 0.000 1.148 255 P CA 1.036 63.717 63.100 -0.698 0.000 0.803 255 P CB 0.040 30.900 31.700 -1.400 0.000 0.782 256 V N 0.890 120.523 119.914 -0.468 0.000 2.283 256 V HA -0.170 3.915 4.120 -0.058 0.000 0.243 256 V C 2.343 178.349 176.094 -0.147 0.000 1.039 256 V CA 1.975 64.130 62.300 -0.241 0.000 1.016 256 V CB -1.400 30.349 31.823 -0.124 0.000 0.650 256 V HN 0.078 nan 8.190 nan 0.000 0.449 257 N N 0.181 118.806 118.700 -0.126 0.000 2.289 257 N HA -0.170 4.535 4.740 -0.058 0.000 0.184 257 N C 1.775 177.237 175.510 -0.080 0.000 1.016 257 N CA 1.223 54.224 53.050 -0.082 0.000 0.872 257 N CB -0.304 38.141 38.487 -0.069 0.000 0.973 257 N HN 0.523 nan 8.380 nan 0.000 0.433 258 K N 0.793 121.124 120.400 -0.115 0.000 2.025 258 K HA 0.003 4.289 4.320 -0.058 0.000 0.207 258 K C 1.937 178.497 176.600 -0.066 0.000 1.049 258 K CA 0.718 56.949 56.287 -0.094 0.000 0.933 258 K CB -0.017 32.409 32.500 -0.123 0.000 0.714 258 K HN 0.075 nan 8.250 nan 0.000 0.438 259 L N 0.783 121.963 121.223 -0.072 0.000 2.072 259 L HA -0.098 4.207 4.340 -0.058 0.000 0.205 259 L C 1.705 178.565 176.870 -0.018 0.000 1.079 259 L CA 0.770 55.594 54.840 -0.028 0.000 0.752 259 L CB -0.151 41.907 42.059 -0.001 0.000 0.906 259 L HN 0.190 nan 8.230 nan 0.000 0.436 260 L N 1.138 122.346 121.223 -0.025 0.000 2.718 260 L HA 0.001 4.306 4.340 -0.058 0.000 0.242 260 L C 0.611 177.476 176.870 -0.007 0.000 1.203 260 L CA -0.153 54.683 54.840 -0.007 0.000 1.011 260 L CB -0.847 41.212 42.059 0.000 0.000 1.250 260 L HN 0.231 nan 8.230 nan 0.000 0.437 261 K N 0.504 120.896 120.400 -0.014 0.000 2.253 261 K HA 0.198 4.483 4.320 -0.058 0.000 0.273 261 K C 0.952 177.550 176.600 -0.004 0.000 1.118 261 K CA 0.468 56.748 56.287 -0.012 0.000 1.100 261 K CB -0.412 32.079 32.500 -0.016 0.000 0.932 261 K HN 0.215 nan 8.250 nan 0.000 0.433 262 G N 2.032 110.831 108.800 -0.001 0.000 2.323 262 G HA2 -0.244 3.681 3.960 -0.058 0.000 0.292 262 G HA3 -0.244 3.681 3.960 -0.058 0.000 0.292 262 G C -0.143 174.763 174.900 0.009 0.000 1.040 262 G CA 0.005 45.108 45.100 0.004 0.000 0.942 262 G HN 0.508 nan 8.290 nan 0.000 0.506 263 V N 1.417 121.339 119.914 0.014 0.000 2.288 263 V HA 0.342 4.428 4.120 -0.058 0.000 0.266 263 V C 1.676 177.785 176.094 0.024 0.000 1.048 263 V CA 0.369 62.681 62.300 0.019 0.000 0.842 263 V CB 0.801 32.639 31.823 0.024 0.000 1.064 263 V HN 0.807 nan 8.190 nan 0.000 0.472 264 S N 3.472 119.184 115.700 0.021 0.000 2.419 264 S HA -0.174 4.262 4.470 -0.058 0.000 0.233 264 S C 1.344 175.962 174.600 0.029 0.000 1.016 264 S CA 1.414 59.627 58.200 0.023 0.000 0.974 264 S CB -0.397 62.814 63.200 0.018 0.000 0.786 264 S HN 0.847 nan 8.310 nan 0.000 0.492 265 N N 1.322 120.040 118.700 0.031 0.000 2.313 265 N HA 0.206 4.911 4.740 -0.058 0.000 0.207 265 N C -0.255 175.281 175.510 0.044 0.000 1.141 265 N CA -0.138 52.933 53.050 0.034 0.000 0.830 265 N CB -0.375 38.130 38.487 0.031 0.000 1.008 265 N HN 0.495 nan 8.380 nan 0.000 0.481 266 I N 0.709 121.309 120.570 0.050 0.000 2.418 266 I HA 0.323 4.459 4.170 -0.058 0.000 0.287 266 I C -0.968 175.193 176.117 0.074 0.000 1.008 266 I CA -1.019 60.321 61.300 0.067 0.000 1.104 266 I CB 2.201 40.243 38.000 0.070 0.000 1.264 266 I HN -0.259 nan 8.210 nan 0.000 0.438 267 V N 7.292 127.261 119.914 0.093 0.000 2.531 267 V HA 0.462 4.547 4.120 -0.058 0.000 0.301 267 V C -0.184 175.985 176.094 0.124 0.000 1.034 267 V CA -0.566 61.791 62.300 0.096 0.000 0.865 267 V CB 2.194 34.074 31.823 0.094 0.000 0.995 267 V HN 0.480 nan 8.190 nan 0.000 0.424 268 L N 6.380 127.659 121.223 0.094 0.000 2.307 268 L HA 0.729 5.034 4.340 -0.058 0.000 0.284 268 L C -0.305 176.610 176.870 0.074 0.000 1.023 268 L CA -0.453 54.431 54.840 0.073 0.000 0.810 268 L CB 1.534 43.596 42.059 0.004 0.000 1.231 268 L HN 0.678 nan 8.230 nan 0.000 0.423 269 I N -1.940 118.688 120.570 0.096 0.000 3.264 269 I HA 0.563 4.698 4.170 -0.058 0.000 0.315 269 I C -0.535 175.647 176.117 0.108 0.000 1.154 269 I CA -1.091 60.281 61.300 0.120 0.000 0.962 269 I CB 2.037 40.159 38.000 0.203 0.000 1.265 269 I HN 0.338 nan 8.210 nan 0.000 0.463 270 E N 1.936 122.211 120.200 0.124 0.000 2.390 270 E HA 0.334 4.649 4.350 -0.058 0.000 0.261 270 E C -2.372 174.323 176.600 0.157 0.000 1.076 270 E CA -1.486 54.996 56.400 0.136 0.000 0.905 270 E CB 0.205 29.988 29.700 0.139 0.000 0.984 270 E HN 0.394 nan 8.360 nan 0.000 0.427 271 P HA -0.053 nan 4.420 nan 0.000 0.266 271 P C -0.283 177.105 177.300 0.146 0.000 1.193 271 P CA 0.432 63.611 63.100 0.131 0.000 0.770 271 P CB 0.518 32.262 31.700 0.073 0.000 0.836 272 Q N 1.668 121.579 119.800 0.185 0.000 2.215 272 Q HA 0.304 4.609 4.340 -0.058 0.000 0.256 272 Q C 0.191 176.285 176.000 0.157 0.000 0.972 272 Q CA -0.692 55.248 55.803 0.228 0.000 0.889 272 Q CB 1.033 29.997 28.738 0.376 0.000 1.281 272 Q HN 0.418 nan 8.270 nan 0.000 0.456 273 Q N 0.294 120.195 119.800 0.167 0.000 2.318 273 Q HA 0.054 4.359 4.340 -0.058 0.000 0.222 273 Q C 0.888 177.020 176.000 0.221 0.000 1.003 273 Q CA -0.173 55.720 55.803 0.150 0.000 0.936 273 Q CB 0.123 28.937 28.738 0.126 0.000 1.204 273 Q HN 0.660 nan 8.270 nan 0.000 0.524 274 Y N 0.864 121.220 120.300 0.094 0.000 2.102 274 Y HA -0.338 4.178 4.550 -0.058 0.000 0.280 274 Y C 1.935 177.947 175.900 0.186 0.000 1.178 274 Y CA 2.296 60.478 58.100 0.137 0.000 1.146 274 Y CB -0.288 38.229 38.460 0.095 0.000 0.968 274 Y HN 0.578 nan 8.280 nan 0.000 0.504 275 L N 1.161 122.403 121.223 0.033 0.000 1.976 275 L HA -0.064 4.241 4.340 -0.058 0.000 0.209 275 L C -0.702 176.173 176.870 0.009 0.000 1.071 275 L CA 1.992 56.792 54.840 -0.065 0.000 0.746 275 L CB -1.824 40.240 42.059 0.007 0.000 0.890 275 L HN 0.091 nan 8.230 nan 0.000 0.432 276 P HA -0.222 nan 4.420 nan 0.000 0.219 276 P C 1.759 179.183 177.300 0.207 0.000 1.146 276 P CA 1.514 64.769 63.100 0.260 0.000 0.808 276 P CB -0.335 31.604 31.700 0.397 0.000 0.779 277 F N 0.837 120.793 119.950 0.009 0.000 2.146 277 F HA -0.129 4.364 4.527 -0.056 0.000 0.298 277 F C 2.132 177.857 175.800 -0.126 0.000 1.096 277 F CA 1.155 59.126 58.000 -0.049 0.000 1.275 277 F CB -0.720 38.269 39.000 -0.018 0.000 1.008 277 F HN -0.328 nan 8.300 nan 0.000 0.480 278 V N -0.398 119.408 119.914 -0.181 0.000 2.515 278 V HA -0.299 3.786 4.120 -0.058 0.000 0.250 278 V C 2.021 177.978 176.094 -0.229 0.000 1.058 278 V CA 1.944 64.085 62.300 -0.265 0.000 1.064 278 V CB -1.131 30.500 31.823 -0.319 0.000 0.675 278 V HN 0.527 nan 8.190 nan 0.000 0.461 279 Y N 0.738 120.887 120.300 -0.252 0.000 2.145 279 Y HA -0.219 4.296 4.550 -0.059 0.000 0.286 279 Y C 2.176 177.903 175.900 -0.288 0.000 1.145 279 Y CA 1.710 59.677 58.100 -0.222 0.000 1.148 279 Y CB -0.274 38.113 38.460 -0.122 0.000 0.981 279 Y HN 0.153 nan 8.280 nan 0.000 0.507 280 L N -0.366 120.577 121.223 -0.466 0.000 2.093 280 L HA -0.241 4.064 4.340 -0.058 0.000 0.208 280 L C 2.693 179.243 176.870 -0.533 0.000 1.085 280 L CA 1.679 56.164 54.840 -0.591 0.000 0.755 280 L CB -0.516 41.209 42.059 -0.556 0.000 0.904 280 L HN 0.385 nan 8.230 nan 0.000 0.435 281 M N 0.071 119.335 119.600 -0.561 0.000 2.132 281 M HA -0.230 4.215 4.480 -0.058 0.000 0.263 281 M C 1.842 177.968 176.300 -0.290 0.000 1.065 281 M CA 2.050 57.084 55.300 -0.443 0.000 1.122 281 M CB -0.095 32.227 32.600 -0.464 0.000 1.365 281 M HN 0.170 nan 8.290 nan 0.000 0.411 282 D N -0.107 120.121 120.400 -0.287 0.000 2.144 282 D HA -0.149 4.456 4.640 -0.058 0.000 0.200 282 D C 1.952 178.134 176.300 -0.197 0.000 0.978 282 D CA 1.234 55.117 54.000 -0.195 0.000 0.833 282 D CB 0.089 40.774 40.800 -0.191 0.000 0.961 282 D HN 0.235 nan 8.370 nan 0.000 0.470 283 R N 0.424 120.724 120.500 -0.333 0.000 2.115 283 R HA 0.174 4.480 4.340 -0.058 0.000 0.226 283 R C 0.877 177.073 176.300 -0.174 0.000 1.100 283 R CA 0.576 56.500 56.100 -0.293 0.000 0.980 283 R CB -0.643 29.376 30.300 -0.468 0.000 0.875 283 R HN 0.157 nan 8.270 nan 0.000 0.445 284 A N 0.648 123.359 122.820 -0.183 0.000 2.483 284 A HA -0.028 4.257 4.320 -0.058 0.000 0.238 284 A C 0.807 178.397 177.584 0.009 0.000 1.070 284 A CA 0.168 52.146 52.037 -0.099 0.000 0.770 284 A CB 0.251 19.168 19.000 -0.139 0.000 1.008 284 A HN 0.367 nan 8.150 nan 0.000 0.497 285 H N 0.956 120.002 119.070 -0.040 0.000 2.476 285 H HA 0.413 4.934 4.556 -0.058 0.000 0.292 285 H C -0.051 175.359 175.328 0.137 0.000 1.019 285 H CA 1.151 57.220 56.048 0.035 0.000 1.330 285 H CB 0.152 29.893 29.762 -0.035 0.000 1.451 285 H HN 0.524 nan 8.280 nan 0.000 0.535 286 I N 1.353 121.954 120.570 0.052 0.000 2.686 286 I HA 0.228 4.363 4.170 -0.058 0.000 0.295 286 I C -1.120 174.970 176.117 -0.045 0.000 1.114 286 I CA -1.068 60.223 61.300 -0.015 0.000 1.038 286 I CB 2.851 40.869 38.000 0.030 0.000 1.238 286 I HN -0.050 nan 8.210 nan 0.000 0.420 287 I N 5.832 126.360 120.570 -0.070 0.000 2.377 287 I HA 0.405 4.540 4.170 -0.058 0.000 0.293 287 I C -0.646 175.433 176.117 -0.063 0.000 0.987 287 I CA -0.721 60.538 61.300 -0.069 0.000 1.185 287 I CB 1.543 39.505 38.000 -0.065 0.000 1.341 287 I HN 0.301 nan 8.210 nan 0.000 0.455 288 L N 6.265 127.446 121.223 -0.071 0.000 2.343 288 L HA 0.699 5.004 4.340 -0.058 0.000 0.278 288 L C -0.376 176.443 176.870 -0.084 0.000 0.996 288 L CA 0.369 55.163 54.840 -0.077 0.000 0.831 288 L CB 1.635 43.637 42.059 -0.095 0.000 1.232 288 L HN 0.732 nan 8.230 nan 0.000 0.413 289 T N 1.674 116.196 114.554 -0.052 0.000 2.868 289 T HA 0.485 4.800 4.350 -0.058 0.000 0.306 289 T C -0.563 174.132 174.700 -0.009 0.000 1.224 289 T CA -0.011 62.070 62.100 -0.032 0.000 1.012 289 T CB 1.425 70.295 68.868 0.003 0.000 1.221 289 T HN 0.720 nan 8.240 nan 0.000 0.499 290 D N 0.253 120.660 120.400 0.013 0.000 2.500 290 D HA 0.282 4.887 4.640 -0.058 0.000 0.217 290 D C 0.380 176.738 176.300 0.096 0.000 1.159 290 D CA -0.155 53.882 54.000 0.063 0.000 0.828 290 D CB 0.284 41.142 40.800 0.098 0.000 1.039 290 D HN 0.255 nan 8.370 nan 0.000 0.512 291 S N -0.658 115.082 115.700 0.067 0.000 2.632 291 S HA 0.569 5.005 4.470 -0.058 0.000 0.267 291 S C 1.327 175.942 174.600 0.025 0.000 1.276 291 S CA -0.240 57.995 58.200 0.058 0.000 0.998 291 S CB 1.576 64.804 63.200 0.047 0.000 0.953 291 S HN 0.370 nan 8.310 nan 0.000 0.547 292 G N 0.320 109.123 108.800 0.006 0.000 2.651 292 G HA2 0.188 4.114 3.960 -0.058 0.000 0.207 292 G HA3 0.188 4.114 3.960 -0.058 0.000 0.207 292 G C 1.322 176.186 174.900 -0.060 0.000 1.131 292 G CA 0.375 45.459 45.100 -0.025 0.000 0.816 292 G HN 0.753 nan 8.290 nan 0.000 0.534 293 G N 1.242 110.015 108.800 -0.045 0.000 2.442 293 G HA2 -0.200 3.725 3.960 -0.058 0.000 0.219 293 G HA3 -0.200 3.725 3.960 -0.058 0.000 0.219 293 G C 1.716 176.591 174.900 -0.042 0.000 1.141 293 G CA 0.816 45.881 45.100 -0.058 0.000 0.763 293 G HN 0.397 nan 8.290 nan 0.000 0.554 294 I N 0.245 120.820 120.570 0.009 0.000 2.454 294 I HA -0.185 3.951 4.170 -0.058 0.000 0.254 294 I C 2.771 178.884 176.117 -0.007 0.000 1.156 294 I CA 1.046 62.374 61.300 0.048 0.000 1.433 294 I CB -0.000 38.067 38.000 0.111 0.000 1.082 294 I HN 0.257 nan 8.210 nan 0.000 0.432 295 Q N 0.144 119.916 119.800 -0.047 0.000 2.364 295 Q HA -0.209 4.096 4.340 -0.058 0.000 0.209 295 Q C 1.593 177.524 176.000 -0.115 0.000 0.977 295 Q CA 1.309 57.074 55.803 -0.064 0.000 0.885 295 Q CB -0.016 28.684 28.738 -0.065 0.000 0.941 295 Q HN 0.645 nan 8.270 nan 0.000 0.464 296 E N 0.113 120.186 120.200 -0.211 0.000 2.276 296 E HA -0.044 4.272 4.350 -0.058 0.000 0.193 296 E C 1.279 177.846 176.600 -0.055 0.000 0.983 296 E CA 0.347 56.566 56.400 -0.303 0.000 0.861 296 E CB 0.347 29.722 29.700 -0.541 0.000 0.817 296 E HN 0.374 nan 8.360 nan 0.000 0.485 297 E N 1.069 121.257 120.200 -0.020 0.000 2.094 297 E HA 0.060 4.375 4.350 -0.058 0.000 0.193 297 E C 2.166 178.781 176.600 0.026 0.000 0.950 297 E CA 0.530 56.949 56.400 0.032 0.000 0.842 297 E CB -0.042 29.698 29.700 0.067 0.000 0.816 297 E HN 0.111 nan 8.360 nan 0.000 0.465 298 A N 2.278 125.103 122.820 0.010 0.000 1.903 298 A HA -0.167 4.118 4.320 -0.058 0.000 0.219 298 A C -0.395 177.173 177.584 -0.027 0.000 1.191 298 A CA 1.730 53.755 52.037 -0.020 0.000 0.638 298 A CB -1.707 17.271 19.000 -0.037 0.000 0.823 298 A HN 0.133 nan 8.150 nan 0.000 0.451 299 P HA -0.155 nan 4.420 nan 0.000 0.220 299 P C 1.653 178.950 177.300 -0.004 0.000 1.144 299 P CA 1.790 64.877 63.100 -0.021 0.000 0.800 299 P CB -0.217 31.489 31.700 0.011 0.000 0.772 300 S N -1.560 114.152 115.700 0.020 0.000 2.481 300 S HA -0.007 4.428 4.470 -0.058 0.000 0.231 300 S C 1.505 176.116 174.600 0.018 0.000 0.996 300 S CA 0.672 58.892 58.200 0.032 0.000 0.942 300 S CB -1.142 62.089 63.200 0.052 0.000 0.768 300 S HN 0.137 nan 8.310 nan 0.000 0.520 301 L N 0.908 122.132 121.223 0.001 0.000 2.667 301 L HA 0.384 4.689 4.340 -0.058 0.000 0.232 301 L C 1.514 178.374 176.870 -0.016 0.000 1.138 301 L CA 0.206 55.044 54.840 -0.004 0.000 0.921 301 L CB -0.330 41.717 42.059 -0.020 0.000 1.180 301 L HN 0.534 nan 8.230 nan 0.000 0.487 302 G N 0.756 109.536 108.800 -0.033 0.000 2.198 302 G HA2 -0.227 3.698 3.960 -0.058 0.000 0.257 302 G HA3 -0.227 3.698 3.960 -0.058 0.000 0.257 302 G C -0.055 174.782 174.900 -0.105 0.000 1.042 302 G CA -0.077 44.988 45.100 -0.059 0.000 0.791 302 G HN 0.178 nan 8.290 nan 0.000 0.502 303 K N 0.458 120.788 120.400 -0.116 0.000 2.265 303 K HA 0.473 4.758 4.320 -0.058 0.000 0.267 303 K C -2.601 173.868 176.600 -0.219 0.000 0.994 303 K CA -2.319 53.872 56.287 -0.160 0.000 0.860 303 K CB 1.928 34.364 32.500 -0.106 0.000 1.099 303 K HN 0.042 nan 8.250 nan 0.000 0.448 304 P HA 0.071 nan 4.420 nan 0.000 0.268 304 P C -0.600 176.594 177.300 -0.176 0.000 1.204 304 P CA -0.267 62.648 63.100 -0.309 0.000 0.768 304 P CB 0.597 32.024 31.700 -0.456 0.000 0.842 305 V N 5.051 124.890 119.914 -0.124 0.000 2.409 305 V HA 0.325 4.410 4.120 -0.058 0.000 0.291 305 V C 0.053 176.109 176.094 -0.063 0.000 1.020 305 V CA -0.517 61.736 62.300 -0.079 0.000 0.848 305 V CB 1.335 33.127 31.823 -0.053 0.000 0.990 305 V HN 0.359 nan 8.190 nan 0.000 0.430 306 L N 5.340 126.531 121.223 -0.054 0.000 2.296 306 L HA 0.614 4.919 4.340 -0.058 0.000 0.286 306 L C -0.586 176.267 176.870 -0.029 0.000 1.023 306 L CA -0.744 54.072 54.840 -0.041 0.000 0.812 306 L CB 1.897 43.931 42.059 -0.041 0.000 1.223 306 L HN 0.359 nan 8.230 nan 0.000 0.421 307 V N 4.518 124.422 119.914 -0.017 0.000 2.347 307 V HA 0.280 4.366 4.120 -0.058 0.000 0.280 307 V C 0.501 176.596 176.094 0.001 0.000 1.021 307 V CA -0.388 61.908 62.300 -0.006 0.000 0.847 307 V CB 1.536 33.360 31.823 0.002 0.000 0.990 307 V HN 0.756 nan 8.190 nan 0.000 0.444 308 M N 6.389 125.992 119.600 0.005 0.000 3.596 308 M HA 0.366 4.811 4.480 -0.058 0.000 0.219 308 M C 0.138 176.456 176.300 0.030 0.000 1.471 308 M CA 0.628 55.936 55.300 0.014 0.000 1.644 308 M CB -0.569 32.039 32.600 0.012 0.000 1.083 308 M HN 0.565 nan 8.290 nan 0.000 0.579 309 R N -0.570 119.944 120.500 0.024 0.000 2.680 309 R HA 0.256 4.561 4.340 -0.058 0.000 0.269 309 R C -0.156 176.155 176.300 0.018 0.000 1.026 309 R CA -0.796 55.320 56.100 0.026 0.000 0.889 309 R CB 1.506 31.822 30.300 0.027 0.000 1.241 309 R HN 0.185 nan 8.270 nan 0.000 0.463 310 E N -0.011 120.199 120.200 0.017 0.000 2.250 310 E HA -0.019 4.296 4.350 -0.058 0.000 0.192 310 E C 0.308 176.915 176.600 0.012 0.000 0.986 310 E CA 0.897 57.305 56.400 0.013 0.000 0.849 310 E CB 0.575 30.282 29.700 0.012 0.000 0.797 310 E HN 0.600 nan 8.360 nan 0.000 0.482 311 T N -2.869 111.692 114.554 0.013 0.000 2.908 311 T HA 0.521 4.836 4.350 -0.058 0.000 0.290 311 T C -0.143 174.566 174.700 0.015 0.000 1.034 311 T CA -0.890 61.218 62.100 0.013 0.000 1.010 311 T CB 1.998 70.873 68.868 0.011 0.000 1.068 311 T HN -0.138 nan 8.240 nan 0.000 0.481 312 T N 0.704 115.268 114.554 0.018 0.000 2.859 312 T HA 0.383 4.698 4.350 -0.058 0.000 0.281 312 T C 0.914 175.630 174.700 0.026 0.000 1.005 312 T CA -0.638 61.475 62.100 0.023 0.000 1.025 312 T CB 1.195 70.079 68.868 0.027 0.000 0.977 312 T HN 0.830 nan 8.240 nan 0.000 0.458 313 E N 3.421 123.638 120.200 0.029 0.000 2.476 313 E HA 0.106 4.421 4.350 -0.058 0.000 0.199 313 E C 0.353 176.986 176.600 0.054 0.000 1.021 313 E CA -0.008 56.411 56.400 0.032 0.000 0.907 313 E CB 0.283 29.995 29.700 0.020 0.000 0.974 313 E HN 0.348 nan 8.360 nan 0.000 0.489 314 R N 1.781 122.322 120.500 0.068 0.000 2.868 314 R HA 0.279 4.584 4.340 -0.058 0.000 0.289 314 R C -1.949 174.421 176.300 0.117 0.000 1.443 314 R CA -1.902 54.279 56.100 0.133 0.000 1.651 314 R CB 0.909 31.290 30.300 0.135 0.000 1.242 314 R HN 0.012 nan 8.270 nan 0.000 0.621 315 P HA -0.183 nan 4.420 nan 0.000 0.219 315 P C 0.303 177.626 177.300 0.039 0.000 1.146 315 P CA 1.233 64.362 63.100 0.047 0.000 0.808 315 P CB 0.519 32.236 31.700 0.029 0.000 0.779 316 E N 0.020 120.242 120.200 0.038 0.000 2.153 316 E HA -0.108 4.207 4.350 -0.058 0.000 0.194 316 E C 2.199 178.802 176.600 0.005 0.000 0.988 316 E CA 1.147 57.531 56.400 -0.025 0.000 0.811 316 E CB -0.420 29.192 29.700 -0.147 0.000 0.746 316 E HN 0.215 nan 8.360 nan 0.000 0.466 317 A N 0.780 123.666 122.820 0.111 0.000 1.929 317 A HA -0.096 4.189 4.320 -0.058 0.000 0.216 317 A C 2.455 180.076 177.584 0.062 0.000 1.176 317 A CA 0.832 52.953 52.037 0.140 0.000 0.628 317 A CB -0.417 18.724 19.000 0.234 0.000 0.816 317 A HN 0.097 nan 8.150 nan 0.000 0.444 318 V N -0.111 119.832 119.914 0.048 0.000 2.307 318 V HA -0.220 3.866 4.120 -0.058 0.000 0.245 318 V C 3.035 179.136 176.094 0.011 0.000 1.045 318 V CA 1.927 64.240 62.300 0.023 0.000 1.024 318 V CB -1.158 30.678 31.823 0.021 0.000 0.651 318 V HN 0.584 nan 8.190 nan 0.000 0.449 319 A N -0.199 122.626 122.820 0.009 0.000 2.015 319 A HA -0.006 4.280 4.320 -0.058 0.000 0.219 319 A C 2.306 179.890 177.584 -0.001 0.000 1.163 319 A CA 1.770 53.807 52.037 0.000 0.000 0.646 319 A CB -0.557 18.440 19.000 -0.005 0.000 0.806 319 A HN 0.566 nan 8.150 nan 0.000 0.448 320 A N -1.827 120.994 122.820 0.001 0.000 2.067 320 A HA 0.375 4.660 4.320 -0.058 0.000 0.217 320 A C 1.925 179.507 177.584 -0.003 0.000 1.156 320 A CA 1.404 53.444 52.037 0.005 0.000 0.683 320 A CB -0.793 18.213 19.000 0.010 0.000 0.808 320 A HN 1.868 nan 8.150 nan 0.000 0.455 321 G N -1.446 107.349 108.800 -0.008 0.000 2.132 321 G HA2 -0.285 3.641 3.960 -0.058 0.000 0.234 321 G HA3 -0.285 3.641 3.960 -0.058 0.000 0.234 321 G C 0.886 175.761 174.900 -0.042 0.000 0.989 321 G CA 1.333 46.418 45.100 -0.026 0.000 0.676 321 G HN 1.250 nan 8.290 nan 0.000 0.522 322 T N -2.737 111.804 114.554 -0.022 0.000 3.067 322 T HA 0.452 4.767 4.350 -0.058 0.000 0.257 322 T C 1.050 175.727 174.700 -0.038 0.000 1.105 322 T CA 1.302 63.381 62.100 -0.034 0.000 1.104 322 T CB 0.408 69.282 68.868 0.010 0.000 0.925 322 T HN 1.819 nan 8.240 nan 0.000 0.498 323 V N -2.100 117.803 119.914 -0.019 0.000 3.078 323 V HA 0.794 4.879 4.120 -0.058 0.000 0.311 323 V C -1.323 174.758 176.094 -0.021 0.000 1.138 323 V CA -1.497 60.790 62.300 -0.021 0.000 1.007 323 V CB 2.374 34.198 31.823 0.002 0.000 1.045 323 V HN 0.277 nan 8.190 nan 0.000 0.432 324 K N 2.960 123.345 120.400 -0.026 0.000 2.427 324 K HA 0.681 4.966 4.320 -0.058 0.000 0.252 324 K C -1.551 175.041 176.600 -0.013 0.000 0.931 324 K CA -0.863 55.411 56.287 -0.020 0.000 0.793 324 K CB 2.165 34.646 32.500 -0.031 0.000 1.211 324 K HN 0.900 nan 8.250 nan 0.000 0.426 325 L N 4.660 125.880 121.223 -0.005 0.000 2.305 325 L HA 0.277 4.582 4.340 -0.058 0.000 0.281 325 L C 0.916 177.785 176.870 -0.002 0.000 1.085 325 L CA -0.533 54.307 54.840 -0.000 0.000 0.813 325 L CB 1.417 43.479 42.059 0.005 0.000 1.157 325 L HN 0.626 nan 8.230 nan 0.000 0.436 326 V N -0.600 119.313 119.914 -0.001 0.000 3.330 326 V HA 0.519 4.604 4.120 -0.058 0.000 0.309 326 V C 0.840 176.937 176.094 0.005 0.000 1.481 326 V CA 0.222 62.522 62.300 -0.000 0.000 1.068 326 V CB -0.352 31.468 31.823 -0.005 0.000 0.935 326 V HN 1.037 nan 8.190 nan 0.000 0.453 327 G N 1.887 110.692 108.800 0.009 0.000 2.601 327 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.261 327 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.261 327 G C 0.367 175.277 174.900 0.016 0.000 1.289 327 G CA 0.504 45.611 45.100 0.013 0.000 0.920 327 G HN 0.837 nan 8.290 nan 0.000 0.571 328 T N 0.643 115.208 114.554 0.018 0.000 3.084 328 T HA 0.246 4.561 4.350 -0.058 0.000 0.270 328 T C 0.702 175.411 174.700 0.016 0.000 1.008 328 T CA 0.526 62.639 62.100 0.022 0.000 0.900 328 T CB -0.336 68.550 68.868 0.030 0.000 1.084 328 T HN 0.959 nan 8.240 nan 0.000 0.538 329 N N 1.578 120.286 118.700 0.013 0.000 2.499 329 N HA 0.155 4.860 4.740 -0.058 0.000 0.281 329 N C 1.378 176.895 175.510 0.011 0.000 1.098 329 N CA -0.713 52.343 53.050 0.010 0.000 0.979 329 N CB 0.768 39.260 38.487 0.009 0.000 1.121 329 N HN 0.163 nan 8.380 nan 0.000 0.466 330 Q N 0.558 120.365 119.800 0.011 0.000 2.181 330 Q HA -0.333 3.972 4.340 -0.058 0.000 0.205 330 Q C 1.546 177.556 176.000 0.015 0.000 0.980 330 Q CA 1.290 57.101 55.803 0.013 0.000 0.862 330 Q CB -0.227 28.518 28.738 0.012 0.000 0.905 330 Q HN 0.782 nan 8.270 nan 0.000 0.429 331 Q N 1.328 121.137 119.800 0.015 0.000 2.049 331 Q HA -0.136 4.169 4.340 -0.058 0.000 0.198 331 Q C 2.028 178.038 176.000 0.016 0.000 0.971 331 Q CA 1.982 57.795 55.803 0.017 0.000 0.833 331 Q CB -0.056 28.691 28.738 0.015 0.000 0.896 331 Q HN 0.567 nan 8.270 nan 0.000 0.434 332 Q N -0.373 119.434 119.800 0.012 0.000 2.124 332 Q HA -0.117 4.188 4.340 -0.058 0.000 0.202 332 Q C 2.134 178.139 176.000 0.008 0.000 0.977 332 Q CA 1.530 57.339 55.803 0.010 0.000 0.850 332 Q CB -0.127 28.616 28.738 0.008 0.000 0.901 332 Q HN 0.453 nan 8.270 nan 0.000 0.429 333 I N -0.130 120.445 120.570 0.007 0.000 2.179 333 I HA -0.335 3.800 4.170 -0.058 0.000 0.242 333 I C 2.380 178.499 176.117 0.004 0.000 1.088 333 I CA 0.778 62.079 61.300 0.002 0.000 1.357 333 I CB -0.326 37.675 38.000 0.003 0.000 1.051 333 I HN 0.315 nan 8.210 nan 0.000 0.409 334 C N 0.778 120.088 119.300 0.016 0.000 2.432 334 C HA -0.178 4.247 4.460 -0.058 0.000 0.277 334 C C 2.485 177.495 174.990 0.033 0.000 1.249 334 C CA 0.915 59.951 59.018 0.030 0.000 1.725 334 C CB -1.062 26.705 27.740 0.045 0.000 2.028 334 C HN 0.532 nan 8.230 nan 0.000 0.477 335 D N 1.054 121.472 120.400 0.030 0.000 2.117 335 D HA -0.085 4.520 4.640 -0.058 0.000 0.197 335 D C 2.290 178.601 176.300 0.019 0.000 0.987 335 D CA 1.719 55.738 54.000 0.032 0.000 0.829 335 D CB -0.673 40.142 40.800 0.025 0.000 0.961 335 D HN 0.503 nan 8.370 nan 0.000 0.460 336 A N 0.809 123.633 122.820 0.006 0.000 1.865 336 A HA -0.156 4.129 4.320 -0.058 0.000 0.217 336 A C 2.411 179.986 177.584 -0.015 0.000 1.191 336 A CA 1.126 53.160 52.037 -0.005 0.000 0.623 336 A CB -0.928 18.066 19.000 -0.010 0.000 0.826 336 A HN 0.211 nan 8.150 nan 0.000 0.444 337 L N 0.394 121.599 121.223 -0.030 0.000 2.046 337 L HA -0.203 4.102 4.340 -0.058 0.000 0.208 337 L C 3.064 179.860 176.870 -0.124 0.000 1.077 337 L CA 1.709 56.509 54.840 -0.067 0.000 0.747 337 L CB -0.488 41.522 42.059 -0.082 0.000 0.896 337 L HN 0.635 nan 8.230 nan 0.000 0.432 338 S N -0.139 115.501 115.700 -0.099 0.000 2.383 338 S HA -0.188 4.248 4.470 -0.058 0.000 0.227 338 S C 1.907 176.516 174.600 0.016 0.000 1.026 338 S CA 0.890 59.042 58.200 -0.080 0.000 0.981 338 S CB -0.664 62.672 63.200 0.227 0.000 0.818 338 S HN 0.273 nan 8.310 nan 0.000 0.472 339 L N 1.695 122.933 121.223 0.025 0.000 2.017 339 L HA 0.111 4.416 4.340 -0.058 0.000 0.208 339 L C 2.246 179.149 176.870 0.054 0.000 1.073 339 L CA 1.599 56.463 54.840 0.040 0.000 0.745 339 L CB -0.784 41.291 42.059 0.028 0.000 0.894 339 L HN 0.352 nan 8.230 nan 0.000 0.432 340 L N -1.364 119.890 121.223 0.051 0.000 2.141 340 L HA -0.189 4.116 4.340 -0.058 0.000 0.209 340 L C 2.411 179.387 176.870 0.177 0.000 1.094 340 L CA 0.947 55.865 54.840 0.130 0.000 0.763 340 L CB -0.426 41.699 42.059 0.109 0.000 0.908 340 L HN 0.319 nan 8.230 nan 0.000 0.437 341 L N -0.813 120.448 121.223 0.064 0.000 2.270 341 L HA -0.083 4.222 4.340 -0.058 0.000 0.210 341 L C 2.551 179.450 176.870 0.049 0.000 1.104 341 L CA 1.473 56.331 54.840 0.030 0.000 0.804 341 L CB -0.424 41.544 42.059 -0.151 0.000 0.937 341 L HN 0.402 nan 8.230 nan 0.000 0.450 342 T N -5.590 109.007 114.554 0.072 0.000 2.990 342 T HA 0.018 4.334 4.350 -0.058 0.000 0.249 342 T C 0.602 175.337 174.700 0.059 0.000 1.039 342 T CA -0.199 61.948 62.100 0.078 0.000 1.036 342 T CB 0.182 69.115 68.868 0.109 0.000 0.994 342 T HN -0.044 nan 8.240 nan 0.000 0.489 343 D N 2.500 122.941 120.400 0.068 0.000 2.427 343 D HA 0.383 4.989 4.640 -0.058 0.000 0.226 343 D C -2.047 174.305 176.300 0.086 0.000 1.076 343 D CA -2.600 51.437 54.000 0.062 0.000 0.849 343 D CB 2.062 42.895 40.800 0.055 0.000 1.052 343 D HN -0.007 nan 8.370 nan 0.000 0.515 344 P HA -0.074 nan 4.420 nan 0.000 0.223 344 P C 1.063 178.426 177.300 0.105 0.000 1.151 344 P CA 0.969 64.120 63.100 0.085 0.000 0.787 344 P CB 0.428 32.150 31.700 0.036 0.000 0.788 345 Q N -0.630 119.212 119.800 0.069 0.000 2.123 345 Q HA -0.030 4.275 4.340 -0.058 0.000 0.199 345 Q C 2.212 178.243 176.000 0.052 0.000 0.966 345 Q CA 1.404 57.239 55.803 0.053 0.000 0.845 345 Q CB -0.589 28.168 28.738 0.032 0.000 0.907 345 Q HN 0.185 nan 8.270 nan 0.000 0.439 346 A N 0.174 123.030 122.820 0.060 0.000 1.898 346 A HA -0.203 4.082 4.320 -0.058 0.000 0.216 346 A C 1.857 179.463 177.584 0.036 0.000 1.181 346 A CA 1.084 53.144 52.037 0.038 0.000 0.620 346 A CB -0.781 18.244 19.000 0.041 0.000 0.819 346 A HN 0.468 nan 8.150 nan 0.000 0.442 347 Y N 0.618 120.903 120.300 -0.026 0.000 2.114 347 Y HA -0.282 4.233 4.550 -0.058 0.000 0.284 347 Y C 2.641 178.504 175.900 -0.061 0.000 1.143 347 Y CA 2.449 60.517 58.100 -0.052 0.000 1.135 347 Y CB -0.357 38.083 38.460 -0.033 0.000 0.980 347 Y HN 0.419 nan 8.280 nan 0.000 0.499 348 Q N -0.297 119.591 119.800 0.147 0.000 2.135 348 Q HA -0.228 4.077 4.340 -0.058 0.000 0.204 348 Q C 2.492 178.461 176.000 -0.051 0.000 0.981 348 Q CA 1.360 57.197 55.803 0.057 0.000 0.856 348 Q CB -0.421 28.362 28.738 0.075 0.000 0.902 348 Q HN 0.631 nan 8.270 nan 0.000 0.425 349 A N 0.756 123.547 122.820 -0.049 0.000 1.908 349 A HA -0.202 4.083 4.320 -0.058 0.000 0.218 349 A C 2.036 179.552 177.584 -0.114 0.000 1.181 349 A CA 1.502 53.499 52.037 -0.066 0.000 0.627 349 A CB -0.415 18.559 19.000 -0.044 0.000 0.818 349 A HN 0.289 nan 8.150 nan 0.000 0.445 350 M N -1.644 117.855 119.600 -0.168 0.000 2.160 350 M HA -0.071 4.374 4.480 -0.058 0.000 0.264 350 M C 2.557 178.708 176.300 -0.250 0.000 1.073 350 M CA 1.494 56.667 55.300 -0.211 0.000 1.142 350 M CB -0.364 32.081 32.600 -0.259 0.000 1.358 350 M HN 0.481 nan 8.290 nan 0.000 0.422 351 S N 0.320 115.815 115.700 -0.342 0.000 2.387 351 S HA -0.197 4.239 4.470 -0.058 0.000 0.230 351 S C 1.670 176.168 174.600 -0.171 0.000 1.035 351 S CA 1.523 59.550 58.200 -0.289 0.000 1.014 351 S CB -0.130 62.903 63.200 -0.279 0.000 0.836 351 S HN 0.503 nan 8.310 nan 0.000 0.466 352 Q N 0.334 120.038 119.800 -0.159 0.000 2.360 352 Q HA 0.415 4.720 4.340 -0.058 0.000 0.202 352 Q C 0.473 176.294 176.000 -0.298 0.000 0.915 352 Q CA -0.004 55.690 55.803 -0.182 0.000 0.943 352 Q CB 0.364 29.024 28.738 -0.130 0.000 1.064 352 Q HN 0.594 nan 8.270 nan 0.000 0.511 353 A N 0.986 123.665 122.820 -0.235 0.000 2.466 353 A HA 0.045 4.330 4.320 -0.058 0.000 0.238 353 A C -0.474 176.945 177.584 -0.275 0.000 1.074 353 A CA -0.152 51.745 52.037 -0.233 0.000 0.774 353 A CB 0.210 19.137 19.000 -0.121 0.000 1.015 353 A HN 0.245 nan 8.150 nan 0.000 0.498 354 H N 1.699 120.758 119.070 -0.017 0.000 2.620 354 H HA 0.099 4.620 4.556 -0.058 0.000 0.313 354 H C -0.024 175.301 175.328 -0.005 0.000 1.075 354 H CA -0.292 55.749 56.048 -0.011 0.000 1.397 354 H CB 0.744 30.498 29.762 -0.013 0.000 1.446 354 H HN 0.692 nan 8.280 nan 0.000 0.493 355 N N 5.260 124.033 118.700 0.122 0.000 2.438 355 N HA -0.006 4.699 4.740 -0.058 0.000 0.267 355 N C -1.559 173.990 175.510 0.066 0.000 1.222 355 N CA -1.492 51.623 53.050 0.108 0.000 0.930 355 N CB 0.835 39.395 38.487 0.123 0.000 1.083 355 N HN 0.370 nan 8.380 nan 0.000 0.476 356 P HA -0.044 nan 4.420 nan 0.000 0.237 356 P C 0.162 177.251 177.300 -0.351 0.000 1.178 356 P CA 0.871 63.850 63.100 -0.202 0.000 0.766 356 P CB -0.007 31.500 31.700 -0.320 0.000 0.876 357 Y N 0.278 120.594 120.300 0.027 0.000 2.466 357 Y HA 0.413 4.928 4.550 -0.058 0.000 0.272 357 Y C 1.579 177.495 175.900 0.027 0.000 1.169 357 Y CA 0.698 58.813 58.100 0.025 0.000 1.285 357 Y CB 0.131 38.605 38.460 0.024 0.000 1.078 357 Y HN 0.038 nan 8.280 nan 0.000 0.523 358 G N 0.366 109.231 108.800 0.107 0.000 2.334 358 G HA2 -0.006 3.919 3.960 -0.058 0.000 0.566 358 G HA3 -0.006 3.919 3.960 -0.058 0.000 0.566 358 G C -1.109 173.836 174.900 0.075 0.000 1.413 358 G CA -0.314 44.835 45.100 0.081 0.000 0.993 358 G HN 0.145 nan 8.290 nan 0.000 0.642 359 D N -1.486 118.947 120.400 0.055 0.000 2.431 359 D HA 0.439 5.044 4.640 -0.058 0.000 0.213 359 D C 1.635 177.963 176.300 0.046 0.000 1.130 359 D CA 0.849 54.880 54.000 0.052 0.000 0.834 359 D CB 0.333 41.157 40.800 0.039 0.000 0.985 359 D HN 2.154 nan 8.370 nan 0.000 0.504 360 G N 0.841 109.668 108.800 0.045 0.000 2.157 360 G HA2 -0.337 3.588 3.960 -0.058 0.000 0.248 360 G HA3 -0.337 3.588 3.960 -0.058 0.000 0.248 360 G C 0.780 175.693 174.900 0.021 0.000 0.979 360 G CA 0.277 45.400 45.100 0.038 0.000 0.650 360 G HN 0.425 nan 8.290 nan 0.000 0.529 361 K N 0.098 120.507 120.400 0.016 0.000 2.399 361 K HA 0.603 4.888 4.320 -0.058 0.000 0.204 361 K C 2.398 178.987 176.600 -0.019 0.000 1.023 361 K CA 0.452 56.740 56.287 0.001 0.000 1.127 361 K CB 0.415 32.919 32.500 0.007 0.000 0.856 361 K HN 0.378 nan 8.250 nan 0.000 0.514 362 A N 0.851 123.657 122.820 -0.024 0.000 1.883 362 A HA -0.221 4.064 4.320 -0.058 0.000 0.217 362 A C 2.179 179.688 177.584 -0.125 0.000 1.186 362 A CA 1.562 53.566 52.037 -0.055 0.000 0.624 362 A CB -0.977 18.000 19.000 -0.039 0.000 0.822 362 A HN 0.457 nan 8.150 nan 0.000 0.444 363 C N -1.344 117.882 119.300 -0.123 0.000 2.413 363 C HA -0.110 4.315 4.460 -0.058 0.000 0.276 363 C C 2.877 177.769 174.990 -0.164 0.000 1.248 363 C CA 1.454 60.371 59.018 -0.168 0.000 1.742 363 C CB -1.184 26.478 27.740 -0.131 0.000 2.017 363 C HN 0.796 nan 8.230 nan 0.000 0.481 364 Q N 0.972 120.712 119.800 -0.100 0.000 2.084 364 Q HA -0.122 4.183 4.340 -0.058 0.000 0.202 364 Q C 2.306 178.256 176.000 -0.082 0.000 0.978 364 Q CA 1.677 57.438 55.803 -0.071 0.000 0.844 364 Q CB -0.329 28.391 28.738 -0.031 0.000 0.898 364 Q HN 0.566 nan 8.270 nan 0.000 0.426 365 R N -0.272 120.176 120.500 -0.088 0.000 2.073 365 R HA -0.081 4.224 4.340 -0.058 0.000 0.234 365 R C 2.384 178.584 176.300 -0.167 0.000 1.134 365 R CA 1.679 57.732 56.100 -0.078 0.000 0.952 365 R CB -0.475 29.807 30.300 -0.031 0.000 0.850 365 R HN 0.365 nan 8.270 nan 0.000 0.433 366 I N 0.639 121.016 120.570 -0.323 0.000 2.142 366 I HA -0.274 3.862 4.170 -0.058 0.000 0.240 366 I C 2.692 178.567 176.117 -0.404 0.000 1.078 366 I CA 1.305 62.236 61.300 -0.616 0.000 1.343 366 I CB -0.556 36.911 38.000 -0.887 0.000 1.046 366 I HN 0.193 nan 8.210 nan 0.000 0.405 367 A N 0.772 123.414 122.820 -0.297 0.000 1.892 367 A HA -0.272 4.013 4.320 -0.058 0.000 0.218 367 A C 1.940 179.559 177.584 0.058 0.000 1.188 367 A CA 2.342 54.274 52.037 -0.176 0.000 0.631 367 A CB -0.695 18.227 19.000 -0.129 0.000 0.822 367 A HN 0.389 nan 8.150 nan 0.000 0.447 368 D N -0.221 120.177 120.400 -0.003 0.000 2.144 368 D HA -0.084 4.521 4.640 -0.058 0.000 0.200 368 D C 1.830 178.126 176.300 -0.006 0.000 0.978 368 D CA 1.071 55.086 54.000 0.024 0.000 0.833 368 D CB -0.323 40.482 40.800 0.009 0.000 0.961 368 D HN 0.557 nan 8.370 nan 0.000 0.470 369 I N 0.442 120.958 120.570 -0.090 0.000 2.202 369 I HA -0.200 3.935 4.170 -0.058 0.000 0.242 369 I C 2.350 178.386 176.117 -0.136 0.000 1.091 369 I CA 0.645 61.836 61.300 -0.181 0.000 1.368 369 I CB -0.103 37.653 38.000 -0.408 0.000 1.058 369 I HN -0.056 nan 8.210 nan 0.000 0.410 370 L N 0.421 121.565 121.223 -0.130 0.000 2.131 370 L HA -0.171 4.134 4.340 -0.058 0.000 0.210 370 L C 2.763 179.709 176.870 0.127 0.000 1.092 370 L CA 1.114 55.901 54.840 -0.088 0.000 0.759 370 L CB -0.686 41.351 42.059 -0.036 0.000 0.903 370 L HN 0.248 nan 8.230 nan 0.000 0.435 371 A N -0.201 122.721 122.820 0.170 0.000 1.929 371 A HA -0.136 4.149 4.320 -0.058 0.000 0.216 371 A C 1.598 179.162 177.584 -0.034 0.000 1.176 371 A CA 0.659 52.670 52.037 -0.042 0.000 0.628 371 A CB -0.218 18.750 19.000 -0.054 0.000 0.816 371 A HN 0.261 nan 8.150 nan 0.000 0.444 372 K N 0.000 120.413 120.400 0.022 0.000 2.780 372 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 372 K CA 0.000 56.312 56.287 0.042 0.000 0.838 372 K CB 0.000 32.541 32.500 0.068 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543