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 2pgl_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.314 176.300 0.024 0.000 0.893 45 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 45 R CB 0.000 30.331 30.300 0.052 0.000 0.687 46 W N 2.469 123.771 121.300 0.003 0.000 2.863 46 W HA 0.360 4.980 4.660 -0.066 0.000 0.258 46 W C 0.229 176.749 176.519 0.000 0.000 1.298 46 W CA 0.191 57.538 57.345 0.004 0.000 1.451 46 W CB 0.254 29.715 29.460 0.002 0.000 1.107 46 W HN 0.116 nan 8.180 nan 0.000 0.641 47 R N 1.050 121.307 120.500 -0.406 0.000 2.502 47 R HA 0.315 4.615 4.340 -0.067 0.000 0.298 47 R C -0.367 175.781 176.300 -0.254 0.000 1.018 47 R CA -0.690 55.259 56.100 -0.252 0.000 0.899 47 R CB 1.270 31.434 30.300 -0.226 0.000 1.181 47 R HN -0.124 nan 8.270 nan 0.000 0.444 48 Q N 1.623 121.338 119.800 -0.141 0.000 2.318 48 Q HA 0.200 4.500 4.340 -0.067 0.000 0.222 48 Q C 0.630 176.516 176.000 -0.190 0.000 1.003 48 Q CA -0.236 55.488 55.803 -0.133 0.000 0.936 48 Q CB 1.166 29.880 28.738 -0.039 0.000 1.204 48 Q HN 0.688 nan 8.270 nan 0.000 0.524 49 T N -0.346 114.041 114.554 -0.278 0.000 2.770 49 T HA -0.064 4.246 4.350 -0.067 0.000 0.263 49 T C 0.176 174.526 174.700 -0.584 0.000 1.039 49 T CA 1.130 62.893 62.100 -0.561 0.000 1.142 49 T CB -0.051 68.306 68.868 -0.852 0.000 0.868 49 T HN 0.441 nan 8.240 nan 0.000 0.435 50 W N 0.015 121.297 121.300 -0.031 0.000 2.578 50 W HA 0.479 5.103 4.660 -0.060 0.000 0.364 50 W C 1.262 177.772 176.519 -0.015 0.000 1.144 50 W CA -1.005 56.327 57.345 -0.021 0.000 1.242 50 W CB 1.065 30.509 29.460 -0.026 0.000 1.382 50 W HN -0.225 nan 8.180 nan 0.000 0.625 51 S N 0.283 116.149 115.700 0.277 0.000 2.501 51 S HA 0.114 4.544 4.470 -0.067 0.000 0.220 51 S C 0.738 175.409 174.600 0.118 0.000 0.997 51 S CA 0.118 58.407 58.200 0.149 0.000 0.919 51 S CB -0.132 63.140 63.200 0.120 0.000 0.778 51 S HN 0.564 nan 8.310 nan 0.000 0.523 52 G N 2.443 111.316 108.800 0.123 0.000 2.504 52 G HA2 0.487 4.407 3.960 -0.067 0.000 0.288 52 G HA3 0.487 4.407 3.960 -0.067 0.000 0.288 52 G C -2.993 171.944 174.900 0.062 0.000 1.182 52 G CA -1.524 43.614 45.100 0.064 0.000 0.894 52 G HN 0.044 nan 8.290 nan 0.000 0.521 53 P HA 0.139 nan 4.420 nan 0.000 0.266 53 P C 0.771 178.087 177.300 0.026 0.000 1.193 53 P CA 0.152 63.275 63.100 0.038 0.000 0.770 53 P CB 0.611 32.328 31.700 0.028 0.000 0.836 54 G N 1.299 110.129 108.800 0.051 0.000 2.621 54 G HA2 0.234 4.153 3.960 -0.067 0.000 0.271 54 G HA3 0.234 4.153 3.960 -0.067 0.000 0.271 54 G C -0.466 174.441 174.900 0.012 0.000 1.236 54 G CA -0.345 44.783 45.100 0.047 0.000 0.958 54 G HN 0.396 nan 8.290 nan 0.000 0.512 55 T N 1.147 115.669 114.554 -0.052 0.000 2.934 55 T HA 0.203 4.513 4.350 -0.067 0.000 0.306 55 T C 0.862 175.632 174.700 0.117 0.000 1.042 55 T CA 0.327 62.349 62.100 -0.130 0.000 1.145 55 T CB 0.225 68.835 68.868 -0.431 0.000 0.982 55 T HN 0.501 nan 8.240 nan 0.000 0.544 56 T N 4.859 119.486 114.554 0.123 0.000 2.933 56 T HA 0.059 4.369 4.350 -0.067 0.000 0.306 56 T C 0.729 175.649 174.700 0.368 0.000 1.045 56 T CA -0.272 61.971 62.100 0.239 0.000 1.143 56 T CB 0.015 69.049 68.868 0.276 0.000 1.003 56 T HN 0.541 nan 8.240 nan 0.000 0.540 57 K N 2.963 123.522 120.400 0.265 0.000 2.527 57 K HA 0.094 4.373 4.320 -0.067 0.000 0.278 57 K C 0.526 177.231 176.600 0.176 0.000 0.981 57 K CA -0.348 56.040 56.287 0.169 0.000 1.009 57 K CB 0.197 32.723 32.500 0.043 0.000 0.895 57 K HN 0.536 nan 8.250 nan 0.000 0.493 58 R N 0.364 120.931 120.500 0.112 0.000 3.641 58 R HA -0.250 4.050 4.340 -0.067 0.000 0.286 58 R C 0.493 176.857 176.300 0.107 0.000 1.153 58 R CA 0.684 56.828 56.100 0.072 0.000 0.775 58 R CB -1.951 28.345 30.300 -0.007 0.000 1.215 58 R HN 0.773 nan 8.270 nan 0.000 0.474 59 F N 1.725 121.742 119.950 0.112 0.000 2.091 59 F HA -0.134 4.347 4.527 -0.076 0.000 0.299 59 F C -0.693 174.940 175.800 -0.278 0.000 1.103 59 F CA 1.915 59.908 58.000 -0.011 0.000 1.228 59 F CB -0.689 38.369 39.000 0.097 0.000 0.984 59 F HN 0.046 nan 8.300 nan 0.000 0.477 60 P HA -0.170 nan 4.420 nan 0.000 0.215 60 P C 1.224 177.928 177.300 -0.994 0.000 1.157 60 P CA 2.217 64.584 63.100 -1.222 0.000 0.868 60 P CB -0.047 31.279 31.700 -0.623 0.000 0.788 61 E N -1.254 118.640 120.200 -0.510 0.000 2.106 61 E HA -0.105 4.205 4.350 -0.067 0.000 0.192 61 E C 1.981 178.383 176.600 -0.330 0.000 0.984 61 E CA 1.468 57.653 56.400 -0.358 0.000 0.806 61 E CB -1.163 28.418 29.700 -0.199 0.000 0.750 61 E HN 0.200 nan 8.360 nan 0.000 0.458 62 T N 0.306 114.667 114.554 -0.321 0.000 2.708 62 T HA -0.126 4.183 4.350 -0.067 0.000 0.266 62 T C 2.034 176.535 174.700 -0.332 0.000 1.037 62 T CA 1.239 63.185 62.100 -0.257 0.000 1.146 62 T CB -0.300 68.466 68.868 -0.169 0.000 0.865 62 T HN -0.029 nan 8.240 nan 0.000 0.435 63 V N 1.254 120.825 119.914 -0.572 0.000 2.343 63 V HA -0.097 3.982 4.120 -0.067 0.000 0.247 63 V C 2.408 178.323 176.094 -0.299 0.000 1.051 63 V CA 1.283 63.274 62.300 -0.515 0.000 1.036 63 V CB -0.618 30.704 31.823 -0.835 0.000 0.654 63 V HN 0.296 nan 8.190 nan 0.000 0.451 64 L N 0.422 121.407 121.223 -0.396 0.000 2.046 64 L HA -0.088 4.212 4.340 -0.067 0.000 0.208 64 L C 2.480 179.281 176.870 -0.114 0.000 1.077 64 L CA 2.213 56.914 54.840 -0.231 0.000 0.747 64 L CB -0.771 41.093 42.059 -0.325 0.000 0.896 64 L HN 0.244 nan 8.230 nan 0.000 0.432 65 A N -0.577 122.164 122.820 -0.131 0.000 1.877 65 A HA -0.232 4.047 4.320 -0.067 0.000 0.216 65 A C 2.407 180.009 177.584 0.030 0.000 1.186 65 A CA 1.811 53.817 52.037 -0.051 0.000 0.620 65 A CB -0.558 18.402 19.000 -0.065 0.000 0.822 65 A HN 0.448 nan 8.150 nan 0.000 0.443 66 R N -1.224 119.295 120.500 0.032 0.000 2.083 66 R HA -0.194 4.106 4.340 -0.067 0.000 0.237 66 R C 2.407 178.877 176.300 0.283 0.000 1.137 66 R CA 1.566 57.783 56.100 0.194 0.000 0.951 66 R CB -0.974 29.369 30.300 0.072 0.000 0.851 66 R HN 0.676 nan 8.270 nan 0.000 0.434 67 c N 0.350 119.040 118.600 0.150 0.000 2.432 67 c HA -0.088 4.442 4.570 -0.067 0.000 0.277 67 c C 2.655 176.831 174.090 0.143 0.000 1.249 67 c CA 0.772 57.188 56.329 0.145 0.000 1.725 67 c CB -0.776 41.786 42.510 0.087 0.000 2.028 67 c HN 0.307 nan 8.230 nan 0.000 0.477 68 V N 1.454 121.424 119.914 0.093 0.000 2.255 68 V HA -0.226 3.854 4.120 -0.067 0.000 0.247 68 V C 2.571 178.719 176.094 0.092 0.000 1.051 68 V CA 2.522 64.865 62.300 0.072 0.000 1.018 68 V CB -0.907 30.937 31.823 0.036 0.000 0.641 68 V HN 0.559 nan 8.190 nan 0.000 0.445 69 K N -0.306 120.165 120.400 0.119 0.000 2.032 69 K HA -0.250 4.029 4.320 -0.067 0.000 0.209 69 K C 2.119 178.766 176.600 0.080 0.000 1.048 69 K CA 2.041 58.394 56.287 0.109 0.000 0.927 69 K CB -0.812 31.794 32.500 0.177 0.000 0.712 69 K HN 0.522 nan 8.250 nan 0.000 0.441 70 Y N 1.010 121.314 120.300 0.006 0.000 2.145 70 Y HA -0.254 4.258 4.550 -0.063 0.000 0.286 70 Y C 2.233 178.166 175.900 0.055 0.000 1.145 70 Y CA 2.672 60.736 58.100 -0.060 0.000 1.148 70 Y CB -0.536 37.839 38.460 -0.141 0.000 0.981 70 Y HN 0.383 nan 8.280 nan 0.000 0.507 71 T N -2.666 112.035 114.554 0.245 0.000 2.951 71 T HA -0.124 4.185 4.350 -0.067 0.000 0.268 71 T C 1.509 176.240 174.700 0.052 0.000 1.073 71 T CA 1.432 63.627 62.100 0.158 0.000 1.134 71 T CB -0.338 68.599 68.868 0.115 0.000 0.884 71 T HN 0.466 nan 8.240 nan 0.000 0.479 72 E N 0.491 120.701 120.200 0.016 0.000 2.072 72 E HA -0.018 4.292 4.350 -0.067 0.000 0.191 72 E C 1.955 178.500 176.600 -0.092 0.000 0.985 72 E CA 0.829 57.214 56.400 -0.025 0.000 0.801 72 E CB -0.039 29.648 29.700 -0.021 0.000 0.750 72 E HN 0.395 nan 8.360 nan 0.000 0.452 73 I N 0.312 120.772 120.570 -0.183 0.000 2.400 73 I HA -0.079 4.051 4.170 -0.067 0.000 0.248 73 I C 0.532 176.368 176.117 -0.469 0.000 1.109 73 I CA 1.103 62.184 61.300 -0.366 0.000 1.425 73 I CB -0.762 36.911 38.000 -0.545 0.000 1.094 73 I HN 0.030 nan 8.210 nan 0.000 0.425 74 H N 2.306 121.205 119.070 -0.286 0.000 2.690 74 H HA 0.179 4.699 4.556 -0.060 0.000 0.289 74 H C -1.470 173.814 175.328 -0.072 0.000 1.089 74 H CA -1.549 54.361 56.048 -0.232 0.000 1.299 74 H CB 0.729 30.234 29.762 -0.428 0.000 1.405 74 H HN 0.020 nan 8.280 nan 0.000 0.463 75 P HA -0.189 nan 4.420 nan 0.000 0.221 75 P C 1.206 178.566 177.300 0.099 0.000 1.150 75 P CA 0.981 64.112 63.100 0.052 0.000 0.800 75 P CB 0.565 32.280 31.700 0.025 0.000 0.787 76 E N -0.454 119.818 120.200 0.119 0.000 2.347 76 E HA -0.080 4.230 4.350 -0.067 0.000 0.196 76 E C 1.225 177.950 176.600 0.209 0.000 1.008 76 E CA 0.846 57.328 56.400 0.137 0.000 0.852 76 E CB -0.522 29.241 29.700 0.104 0.000 0.783 76 E HN 0.174 nan 8.360 nan 0.000 0.505 77 M N 0.625 120.343 119.600 0.197 0.000 2.453 77 M HA 0.222 4.662 4.480 -0.067 0.000 0.239 77 M C 1.718 178.073 176.300 0.091 0.000 1.151 77 M CA 0.001 55.395 55.300 0.156 0.000 0.989 77 M CB -0.428 32.312 32.600 0.234 0.000 1.548 77 M HN 0.054 nan 8.290 nan 0.000 0.479 78 R N 0.546 121.138 120.500 0.154 0.000 2.200 78 R HA -0.174 4.125 4.340 -0.067 0.000 0.234 78 R C 2.166 178.534 176.300 0.114 0.000 1.127 78 R CA 1.481 57.651 56.100 0.116 0.000 0.989 78 R CB -0.064 30.304 30.300 0.114 0.000 0.869 78 R HN 0.539 nan 8.270 nan 0.000 0.459 79 H N -1.918 117.182 119.070 0.051 0.000 2.486 79 H HA 0.095 4.611 4.556 -0.067 0.000 0.287 79 H C 0.553 175.909 175.328 0.047 0.000 1.010 79 H CA -0.072 56.001 56.048 0.042 0.000 1.324 79 H CB -0.704 29.079 29.762 0.035 0.000 1.446 79 H HN -0.134 nan 8.280 nan 0.000 0.537 80 V N 3.711 123.258 119.914 -0.611 0.000 2.678 80 V HA -0.167 3.912 4.120 -0.067 0.000 0.304 80 V C 0.737 176.767 176.094 -0.107 0.000 1.086 80 V CA 0.857 62.934 62.300 -0.372 0.000 1.246 80 V CB 0.133 31.795 31.823 -0.267 0.000 0.861 80 V HN 0.463 nan 8.190 nan 0.000 0.491 81 D N 4.469 124.842 120.400 -0.045 0.000 2.336 81 D HA 0.090 4.689 4.640 -0.067 0.000 0.249 81 D C 0.784 177.100 176.300 0.027 0.000 1.213 81 D CA -0.278 53.727 54.000 0.009 0.000 0.870 81 D CB 1.311 42.128 40.800 0.028 0.000 1.076 81 D HN 0.667 nan 8.370 nan 0.000 0.483 82 c N 3.078 121.701 118.600 0.039 0.000 2.450 82 c HA -0.097 4.433 4.570 -0.067 0.000 0.279 82 c C 2.400 176.554 174.090 0.107 0.000 1.335 82 c CA 0.223 56.590 56.329 0.064 0.000 1.749 82 c CB -0.505 42.036 42.510 0.052 0.000 1.963 82 c HN 0.694 nan 8.230 nan 0.000 0.501 83 Q N 1.690 121.547 119.800 0.095 0.000 2.084 83 Q HA -0.133 4.167 4.340 -0.067 0.000 0.202 83 Q C 2.228 178.311 176.000 0.138 0.000 0.978 83 Q CA 2.304 58.188 55.803 0.135 0.000 0.844 83 Q CB -0.404 28.390 28.738 0.093 0.000 0.898 83 Q HN 0.625 nan 8.270 nan 0.000 0.426 84 S N -0.808 114.943 115.700 0.085 0.000 2.368 84 S HA -0.124 4.305 4.470 -0.067 0.000 0.225 84 S C 1.961 176.601 174.600 0.066 0.000 1.030 84 S CA 1.235 59.469 58.200 0.057 0.000 0.999 84 S CB -0.469 62.754 63.200 0.039 0.000 0.844 84 S HN 0.258 nan 8.310 nan 0.000 0.459 85 V N 1.508 121.478 119.914 0.094 0.000 2.261 85 V HA -0.199 3.881 4.120 -0.067 0.000 0.246 85 V C 1.982 178.196 176.094 0.199 0.000 1.047 85 V CA 1.756 64.128 62.300 0.120 0.000 1.015 85 V CB -0.798 31.093 31.823 0.115 0.000 0.642 85 V HN 0.734 nan 8.190 nan 0.000 0.446 86 W N 1.301 122.627 121.300 0.043 0.000 2.338 86 W HA -0.229 4.387 4.660 -0.074 0.000 0.304 86 W C 2.112 178.662 176.519 0.051 0.000 1.212 86 W CA 1.993 59.354 57.345 0.027 0.000 1.264 86 W CB -0.247 29.183 29.460 -0.050 0.000 1.142 86 W HN 0.355 nan 8.180 nan 0.000 0.512 87 D N 0.726 121.028 120.400 -0.163 0.000 2.104 87 D HA -0.183 4.417 4.640 -0.067 0.000 0.194 87 D C 2.379 178.528 176.300 -0.252 0.000 0.994 87 D CA 2.241 56.073 54.000 -0.280 0.000 0.830 87 D CB -0.917 39.828 40.800 -0.092 0.000 0.959 87 D HN 0.208 nan 8.370 nan 0.000 0.452 88 A N 0.243 122.998 122.820 -0.109 0.000 1.933 88 A HA -0.174 4.106 4.320 -0.067 0.000 0.218 88 A C 2.077 179.640 177.584 -0.035 0.000 1.175 88 A CA 0.895 52.894 52.037 -0.064 0.000 0.628 88 A CB -0.799 18.195 19.000 -0.010 0.000 0.814 88 A HN 0.174 nan 8.150 nan 0.000 0.444 89 F N 0.703 120.540 119.950 -0.189 0.000 2.084 89 F HA -0.063 4.423 4.527 -0.068 0.000 0.296 89 F C 2.169 177.837 175.800 -0.220 0.000 1.111 89 F CA 1.647 59.583 58.000 -0.108 0.000 1.224 89 F CB -0.479 38.464 39.000 -0.095 0.000 0.991 89 F HN 0.125 nan 8.300 nan 0.000 0.471 90 K N -0.285 119.829 120.400 -0.477 0.000 2.059 90 K HA -0.203 4.077 4.320 -0.067 0.000 0.212 90 K C 2.257 178.527 176.600 -0.550 0.000 1.050 90 K CA 1.472 57.286 56.287 -0.790 0.000 0.927 90 K CB -1.090 30.819 32.500 -0.985 0.000 0.714 90 K HN 0.445 nan 8.250 nan 0.000 0.447 91 G N 0.816 109.414 108.800 -0.337 0.000 2.462 91 G HA2 -0.249 3.671 3.960 -0.067 0.000 0.220 91 G HA3 -0.249 3.671 3.960 -0.067 0.000 0.220 91 G C 1.554 176.336 174.900 -0.196 0.000 1.121 91 G CA 0.973 45.929 45.100 -0.240 0.000 0.758 91 G HN 0.379 nan 8.290 nan 0.000 0.559 92 A N 0.554 123.274 122.820 -0.167 0.000 1.933 92 A HA 0.159 4.439 4.320 -0.067 0.000 0.218 92 A C 1.984 179.519 177.584 -0.082 0.000 1.175 92 A CA 1.740 53.619 52.037 -0.262 0.000 0.628 92 A CB -0.348 18.268 19.000 -0.640 0.000 0.814 92 A HN 0.935 nan 8.150 nan 0.000 0.444 93 F N -3.333 116.560 119.950 -0.096 0.000 2.876 93 F HA 0.490 4.981 4.527 -0.060 0.000 0.344 93 F C 0.060 175.874 175.800 0.022 0.000 1.029 93 F CA -1.146 56.862 58.000 0.013 0.000 1.154 93 F CB 0.303 39.411 39.000 0.180 0.000 1.040 93 F HN -0.175 nan 8.300 nan 0.000 0.576 94 I N 2.469 122.644 120.570 -0.658 0.000 2.692 94 I HA 0.052 4.181 4.170 -0.067 0.000 0.284 94 I C 1.136 177.142 176.117 -0.185 0.000 1.159 94 I CA 0.450 61.472 61.300 -0.464 0.000 1.423 94 I CB 0.445 38.138 38.000 -0.511 0.000 1.380 94 I HN 0.471 nan 8.210 nan 0.000 0.580 95 S N 3.105 118.742 115.700 -0.104 0.000 3.561 95 S HA -0.197 4.233 4.470 -0.067 0.000 0.318 95 S C 0.119 174.733 174.600 0.025 0.000 1.181 95 S CA 0.936 59.090 58.200 -0.076 0.000 0.916 95 S CB -1.081 62.047 63.200 -0.120 0.000 0.966 95 S HN 0.677 nan 8.310 nan 0.000 0.550 96 K N 0.621 121.095 120.400 0.123 0.000 2.375 96 K HA 0.385 4.665 4.320 -0.067 0.000 0.249 96 K C -0.292 176.501 176.600 0.322 0.000 0.942 96 K CA -0.930 55.517 56.287 0.266 0.000 0.806 96 K CB 1.086 33.687 32.500 0.167 0.000 1.227 96 K HN 0.238 nan 8.250 nan 0.000 0.430 97 H N 4.692 123.937 119.070 0.291 0.000 2.975 97 H HA 0.037 4.552 4.556 -0.068 0.000 0.303 97 H C -1.770 173.612 175.328 0.088 0.000 1.023 97 H CA -1.280 54.873 56.048 0.176 0.000 1.473 97 H CB 1.074 30.818 29.762 -0.030 0.000 1.498 97 H HN 0.345 nan 8.280 nan 0.000 0.549 98 P HA -0.022 nan 4.420 nan 0.000 0.242 98 P C 0.558 177.803 177.300 -0.092 0.000 1.197 98 P CA 0.390 63.453 63.100 -0.062 0.000 0.765 98 P CB -0.066 31.480 31.700 -0.258 0.000 0.936 99 c N -0.696 118.012 118.600 0.180 0.000 2.884 99 c HA 0.259 4.789 4.570 -0.067 0.000 0.287 99 c C 1.105 175.212 174.090 0.028 0.000 1.310 99 c CA 0.090 56.447 56.329 0.046 0.000 1.725 99 c CB -1.409 41.130 42.510 0.049 0.000 2.060 99 c HN 0.164 nan 8.230 nan 0.000 0.618 100 D N 0.816 121.265 120.400 0.082 0.000 2.804 100 D HA 0.230 4.830 4.640 -0.067 0.000 0.308 100 D C -0.001 176.333 176.300 0.056 0.000 1.371 100 D CA 0.040 54.054 54.000 0.023 0.000 0.823 100 D CB -0.076 40.709 40.800 -0.024 0.000 1.126 100 D HN 0.107 nan 8.370 nan 0.000 0.467 101 I N 1.210 121.823 120.570 0.071 0.000 2.499 101 I HA 0.335 4.464 4.170 -0.067 0.000 0.296 101 I C 1.075 177.251 176.117 0.098 0.000 0.992 101 I CA -0.384 60.974 61.300 0.098 0.000 1.297 101 I CB 1.145 39.237 38.000 0.154 0.000 1.410 101 I HN 0.069 nan 8.210 nan 0.000 0.507 102 T N 0.500 115.112 114.554 0.096 0.000 2.916 102 T HA 0.403 4.712 4.350 -0.067 0.000 0.292 102 T C 0.732 175.522 174.700 0.150 0.000 1.064 102 T CA -0.721 61.437 62.100 0.097 0.000 1.011 102 T CB 2.156 71.057 68.868 0.055 0.000 1.152 102 T HN 0.570 nan 8.240 nan 0.000 0.510 103 E N 0.488 120.768 120.200 0.134 0.000 2.160 103 E HA -0.191 4.119 4.350 -0.067 0.000 0.195 103 E C 1.652 178.327 176.600 0.126 0.000 0.991 103 E CA 1.413 57.902 56.400 0.150 0.000 0.810 103 E CB -0.074 29.673 29.700 0.078 0.000 0.742 103 E HN 0.743 nan 8.360 nan 0.000 0.466 104 E N 1.131 121.375 120.200 0.072 0.000 2.085 104 E HA -0.193 4.116 4.350 -0.067 0.000 0.194 104 E C 1.725 178.338 176.600 0.021 0.000 0.994 104 E CA 1.268 57.693 56.400 0.041 0.000 0.801 104 E CB -0.069 29.645 29.700 0.023 0.000 0.743 104 E HN 0.206 nan 8.360 nan 0.000 0.453 105 D N -0.421 119.976 120.400 -0.004 0.000 2.190 105 D HA -0.179 4.420 4.640 -0.067 0.000 0.200 105 D C 1.173 177.358 176.300 -0.191 0.000 0.992 105 D CA 1.163 55.094 54.000 -0.115 0.000 0.854 105 D CB -0.142 40.550 40.800 -0.179 0.000 0.936 105 D HN 0.374 nan 8.370 nan 0.000 0.462 106 Y N 0.690 121.014 120.300 0.039 0.000 2.466 106 Y HA 0.030 4.557 4.550 -0.039 0.000 0.272 106 Y C 2.238 178.120 175.900 -0.030 0.000 1.169 106 Y CA -0.110 57.994 58.100 0.007 0.000 1.285 106 Y CB 0.347 38.810 38.460 0.004 0.000 1.078 106 Y HN -0.155 nan 8.280 nan 0.000 0.523 107 Q N 0.074 119.923 119.800 0.082 0.000 2.119 107 Q HA -0.092 4.207 4.340 -0.067 0.000 0.201 107 Q C -0.640 175.374 176.000 0.023 0.000 0.972 107 Q CA 1.189 57.018 55.803 0.043 0.000 0.847 107 Q CB -1.688 27.066 28.738 0.026 0.000 0.903 107 Q HN 0.411 nan 8.270 nan 0.000 0.433 108 P HA -0.145 nan 4.420 nan 0.000 0.215 108 P C 1.617 178.922 177.300 0.008 0.000 1.153 108 P CA 0.789 63.890 63.100 0.002 0.000 0.853 108 P CB -0.108 31.583 31.700 -0.015 0.000 0.788 109 L N -1.522 119.712 121.223 0.018 0.000 2.046 109 L HA -0.129 4.171 4.340 -0.067 0.000 0.208 109 L C 2.127 178.994 176.870 -0.004 0.000 1.077 109 L CA 2.065 56.911 54.840 0.010 0.000 0.747 109 L CB -1.205 40.861 42.059 0.011 0.000 0.896 109 L HN -0.116 nan 8.230 nan 0.000 0.432 110 M N -0.579 119.022 119.600 0.002 0.000 2.159 110 M HA -0.211 4.229 4.480 -0.067 0.000 0.263 110 M C 2.234 178.528 176.300 -0.010 0.000 1.063 110 M CA 1.473 56.758 55.300 -0.025 0.000 1.110 110 M CB -1.162 31.423 32.600 -0.025 0.000 1.374 110 M HN 0.344 nan 8.290 nan 0.000 0.411 111 K N 0.669 121.070 120.400 0.003 0.000 2.001 111 K HA -0.096 4.184 4.320 -0.067 0.000 0.208 111 K C 2.017 178.626 176.600 0.016 0.000 1.048 111 K CA 1.066 57.359 56.287 0.011 0.000 0.932 111 K CB -0.147 32.361 32.500 0.014 0.000 0.715 111 K HN 0.253 nan 8.250 nan 0.000 0.437 112 L N 0.129 121.360 121.223 0.013 0.000 2.127 112 L HA -0.133 4.167 4.340 -0.067 0.000 0.211 112 L C 2.224 179.092 176.870 -0.003 0.000 1.089 112 L CA 1.332 56.179 54.840 0.012 0.000 0.757 112 L CB -0.413 41.652 42.059 0.011 0.000 0.899 112 L HN 0.398 nan 8.230 nan 0.000 0.434 113 G N -1.366 107.427 108.800 -0.011 0.000 2.985 113 G HA2 -0.022 3.898 3.960 -0.067 0.000 0.209 113 G HA3 -0.022 3.898 3.960 -0.067 0.000 0.209 113 G C 0.541 175.431 174.900 -0.016 0.000 1.165 113 G CA -0.183 44.899 45.100 -0.030 0.000 0.776 113 G HN 0.182 nan 8.290 nan 0.000 0.541 114 T N 0.946 115.505 114.554 0.008 0.000 2.800 114 T HA 0.181 4.491 4.350 -0.067 0.000 0.283 114 T C -0.053 174.669 174.700 0.038 0.000 0.999 114 T CA 0.820 62.934 62.100 0.024 0.000 1.176 114 T CB 0.548 69.439 68.868 0.038 0.000 0.973 114 T HN 0.509 nan 8.240 nan 0.000 0.519 115 Q N 2.598 122.418 119.800 0.033 0.000 2.295 115 Q HA 0.267 4.567 4.340 -0.067 0.000 0.268 115 Q C -1.169 174.849 176.000 0.030 0.000 1.010 115 Q CA -0.709 55.119 55.803 0.042 0.000 0.856 115 Q CB 1.476 30.235 28.738 0.035 0.000 1.349 115 Q HN 0.574 nan 8.270 nan 0.000 0.412 116 T N 2.813 117.378 114.554 0.018 0.000 2.853 116 T HA 0.340 4.650 4.350 -0.067 0.000 0.298 116 T C 0.090 174.759 174.700 -0.052 0.000 0.978 116 T CA -0.250 61.842 62.100 -0.013 0.000 1.152 116 T CB 0.343 69.200 68.868 -0.017 0.000 0.914 116 T HN 0.450 nan 8.240 nan 0.000 0.539 117 V N 1.630 121.501 119.914 -0.073 0.000 2.555 117 V HA 0.600 4.680 4.120 -0.067 0.000 0.302 117 V C -2.831 173.147 176.094 -0.194 0.000 1.038 117 V CA -3.168 59.031 62.300 -0.170 0.000 0.887 117 V CB 1.137 32.932 31.823 -0.046 0.000 0.991 117 V HN 0.499 nan 8.190 nan 0.000 0.434 118 P HA 0.133 nan 4.420 nan 0.000 0.260 118 P C 1.127 178.387 177.300 -0.067 0.000 1.207 118 P CA 0.054 63.065 63.100 -0.147 0.000 0.780 118 P CB 0.196 31.817 31.700 -0.132 0.000 0.789 119 c N 1.845 120.414 118.600 -0.052 0.000 2.419 119 c HA -0.087 4.443 4.570 -0.067 0.000 0.281 119 c C 1.661 175.738 174.090 -0.022 0.000 1.336 119 c CA 0.724 57.018 56.329 -0.057 0.000 1.770 119 c CB -1.437 41.042 42.510 -0.052 0.000 1.929 119 c HN 0.540 nan 8.230 nan 0.000 0.509 120 N N 0.668 119.383 118.700 0.025 0.000 2.336 120 N HA 0.022 4.721 4.740 -0.067 0.000 0.189 120 N C 0.621 176.208 175.510 0.129 0.000 1.113 120 N CA 0.265 53.351 53.050 0.061 0.000 0.858 120 N CB -0.543 37.981 38.487 0.062 0.000 0.970 120 N HN 0.654 nan 8.380 nan 0.000 0.471 121 K N 0.526 121.028 120.400 0.170 0.000 2.758 121 K HA 0.376 4.655 4.320 -0.067 0.000 0.208 121 K C -0.336 176.464 176.600 0.333 0.000 1.091 121 K CA -0.244 56.216 56.287 0.288 0.000 1.059 121 K CB 0.921 33.675 32.500 0.423 0.000 0.801 121 K HN 0.102 nan 8.250 nan 0.000 0.470 122 I N 1.988 122.674 120.570 0.193 0.000 2.395 122 I HA 0.142 4.272 4.170 -0.067 0.000 0.289 122 I C -0.632 175.604 176.117 0.198 0.000 1.023 122 I CA -0.928 60.461 61.300 0.149 0.000 1.350 122 I CB 0.964 38.860 38.000 -0.172 0.000 1.409 122 I HN 0.004 nan 8.210 nan 0.000 0.507 123 L N 8.314 129.725 121.223 0.314 0.000 2.316 123 L HA 0.509 4.809 4.340 -0.067 0.000 0.280 123 L C -0.773 176.303 176.870 0.344 0.000 1.006 123 L CA -0.085 54.911 54.840 0.259 0.000 0.836 123 L CB 0.880 43.114 42.059 0.292 0.000 1.221 123 L HN 0.419 nan 8.230 nan 0.000 0.418 124 L N 4.851 126.178 121.223 0.173 0.000 2.416 124 L HA 0.635 4.935 4.340 -0.067 0.000 0.262 124 L C -0.605 176.279 176.870 0.024 0.000 1.093 124 L CA -0.629 54.264 54.840 0.088 0.000 0.801 124 L CB 1.221 43.297 42.059 0.027 0.000 1.191 124 L HN 0.702 nan 8.230 nan 0.000 0.459 125 W N -0.155 121.074 121.300 -0.119 0.000 3.146 125 W HA 0.603 5.328 4.660 0.107 0.000 0.319 125 W C -1.685 174.734 176.519 -0.167 0.000 1.258 125 W CA -0.870 56.366 57.345 -0.181 0.000 1.189 125 W CB 1.483 30.879 29.460 -0.106 0.000 1.412 125 W HN 0.405 nan 8.180 nan 0.000 0.567 126 S N 1.460 117.267 115.700 0.179 0.000 2.736 126 S HA 0.493 4.923 4.470 -0.067 0.000 0.285 126 S C -0.045 174.697 174.600 0.236 0.000 1.163 126 S CA -0.441 57.847 58.200 0.148 0.000 1.025 126 S CB 0.697 63.930 63.200 0.054 0.000 1.030 126 S HN 0.612 nan 8.310 nan 0.000 0.486 127 R N 1.471 122.147 120.500 0.294 0.000 3.863 127 R HA -0.179 4.120 4.340 -0.067 0.000 0.313 127 R C -0.252 176.084 176.300 0.061 0.000 1.202 127 R CA 1.196 57.380 56.100 0.141 0.000 0.852 127 R CB -2.105 28.228 30.300 0.055 0.000 1.292 127 R HN 0.598 nan 8.270 nan 0.000 0.519 128 I N -0.672 119.927 120.570 0.049 0.000 2.772 128 I HA 0.108 4.238 4.170 -0.067 0.000 0.326 128 I C 1.263 177.143 176.117 -0.395 0.000 1.461 128 I CA -0.412 60.824 61.300 -0.107 0.000 0.815 128 I CB 0.209 38.194 38.000 -0.026 0.000 1.942 128 I HN 0.206 nan 8.210 nan 0.000 0.579 129 K N -0.669 119.267 120.400 -0.775 0.000 2.097 129 K HA -0.123 4.157 4.320 -0.067 0.000 0.205 129 K C 0.775 176.780 176.600 -0.992 0.000 1.050 129 K CA 1.794 57.176 56.287 -1.509 0.000 0.938 129 K CB -0.085 31.255 32.500 -1.933 0.000 0.718 129 K HN 0.231 nan 8.250 nan 0.000 0.442 130 D N 1.540 121.631 120.400 -0.515 0.000 2.117 130 D HA -0.151 4.449 4.640 -0.067 0.000 0.197 130 D C 1.971 178.183 176.300 -0.145 0.000 0.987 130 D CA 0.861 54.704 54.000 -0.262 0.000 0.829 130 D CB -0.197 40.524 40.800 -0.133 0.000 0.961 130 D HN 0.155 nan 8.370 nan 0.000 0.460 131 L N 0.513 121.665 121.223 -0.120 0.000 2.056 131 L HA -0.149 4.151 4.340 -0.067 0.000 0.207 131 L C 2.225 179.146 176.870 0.084 0.000 1.078 131 L CA 1.333 56.185 54.840 0.021 0.000 0.749 131 L CB -0.472 41.609 42.059 0.036 0.000 0.901 131 L HN -0.024 nan 8.230 nan 0.000 0.433 132 A N -0.655 122.129 122.820 -0.060 0.000 1.892 132 A HA -0.301 3.979 4.320 -0.067 0.000 0.218 132 A C 1.923 179.630 177.584 0.204 0.000 1.188 132 A CA 2.073 54.136 52.037 0.043 0.000 0.631 132 A CB -1.064 17.802 19.000 -0.223 0.000 0.822 132 A HN 0.650 nan 8.150 nan 0.000 0.447 133 H N -1.259 117.801 119.070 -0.017 0.000 2.363 133 H HA -0.080 4.417 4.556 -0.099 0.000 0.301 133 H C 2.446 177.804 175.328 0.049 0.000 1.074 133 H CA 1.140 57.196 56.048 0.014 0.000 1.354 133 H CB -0.010 29.727 29.762 -0.041 0.000 1.397 133 H HN 0.614 nan 8.280 nan 0.000 0.516 134 Q N 0.202 120.113 119.800 0.185 0.000 2.135 134 Q HA -0.185 4.115 4.340 -0.067 0.000 0.204 134 Q C 2.002 178.088 176.000 0.144 0.000 0.981 134 Q CA 1.635 57.516 55.803 0.130 0.000 0.856 134 Q CB -0.149 28.653 28.738 0.106 0.000 0.902 134 Q HN 0.457 nan 8.270 nan 0.000 0.425 135 F N 1.409 121.411 119.950 0.086 0.000 2.113 135 F HA -0.223 4.258 4.527 -0.077 0.000 0.297 135 F C 2.508 178.334 175.800 0.044 0.000 1.103 135 F CA 1.768 59.819 58.000 0.085 0.000 1.248 135 F CB -0.385 38.761 39.000 0.245 0.000 0.999 135 F HN 0.074 nan 8.300 nan 0.000 0.475 136 T N -1.726 112.739 114.554 -0.148 0.000 2.867 136 T HA -0.206 4.104 4.350 -0.067 0.000 0.268 136 T C 1.673 176.213 174.700 -0.268 0.000 1.057 136 T CA 1.481 63.384 62.100 -0.329 0.000 1.136 136 T CB -0.697 68.123 68.868 -0.080 0.000 0.874 136 T HN 0.496 nan 8.240 nan 0.000 0.466 137 Q N 0.567 120.290 119.800 -0.128 0.000 2.291 137 Q HA 0.012 4.312 4.340 -0.067 0.000 0.205 137 Q C 2.439 178.363 176.000 -0.126 0.000 0.970 137 Q CA 0.881 56.628 55.803 -0.094 0.000 0.876 137 Q CB -0.407 28.315 28.738 -0.026 0.000 0.935 137 Q HN 0.469 nan 8.270 nan 0.000 0.455 138 V N 1.234 121.040 119.914 -0.180 0.000 2.261 138 V HA -0.254 3.825 4.120 -0.067 0.000 0.246 138 V C 1.677 177.674 176.094 -0.162 0.000 1.047 138 V CA 2.253 64.455 62.300 -0.163 0.000 1.015 138 V CB -0.329 31.382 31.823 -0.187 0.000 0.642 138 V HN 0.596 nan 8.190 nan 0.000 0.446 139 Q N -1.579 118.089 119.800 -0.219 0.000 1.906 139 Q HA 0.270 4.569 4.340 -0.067 0.000 0.199 139 Q C 0.088 175.963 176.000 -0.208 0.000 0.816 139 Q CA -0.402 55.297 55.803 -0.173 0.000 0.951 139 Q CB 0.213 28.868 28.738 -0.139 0.000 1.246 139 Q HN 0.495 nan 8.270 nan 0.000 0.407 140 R N 0.767 121.091 120.500 -0.294 0.000 3.422 140 R HA -0.184 4.115 4.340 -0.067 0.000 0.267 140 R C -0.084 175.952 176.300 -0.440 0.000 1.074 140 R CA 0.995 56.850 56.100 -0.408 0.000 0.718 140 R CB -1.791 28.358 30.300 -0.252 0.000 1.157 140 R HN 0.405 nan 8.270 nan 0.000 0.440 141 D N -0.090 120.064 120.400 -0.410 0.000 2.178 141 D HA -0.070 4.530 4.640 -0.067 0.000 0.201 141 D C 0.896 177.085 176.300 -0.185 0.000 0.980 141 D CA 1.521 55.375 54.000 -0.244 0.000 0.842 141 D CB 0.181 40.839 40.800 -0.236 0.000 0.948 141 D HN 0.405 nan 8.370 nan 0.000 0.472 142 M N -1.433 117.960 119.600 -0.345 0.000 2.716 142 M HA 0.390 4.829 4.480 -0.067 0.000 0.278 142 M C -1.445 174.557 176.300 -0.497 0.000 1.281 142 M CA -0.715 54.492 55.300 -0.156 0.000 0.814 142 M CB 2.653 35.373 32.600 0.200 0.000 1.719 142 M HN -0.343 nan 8.290 nan 0.000 0.457 143 F N 0.024 120.116 119.950 0.237 0.000 2.518 143 F HA 0.527 5.006 4.527 -0.082 0.000 0.323 143 F C 0.475 176.545 175.800 0.450 0.000 1.129 143 F CA -0.740 57.437 58.000 0.295 0.000 0.920 143 F CB 1.966 41.139 39.000 0.288 0.000 1.160 143 F HN 0.499 nan 8.300 nan 0.000 0.440 144 T N -0.333 114.534 114.554 0.521 0.000 2.897 144 T HA 0.289 4.598 4.350 -0.067 0.000 0.278 144 T C 0.901 175.675 174.700 0.123 0.000 0.981 144 T CA -0.717 61.690 62.100 0.513 0.000 0.973 144 T CB 1.120 70.343 68.868 0.591 0.000 1.092 144 T HN 0.517 nan 8.240 nan 0.000 0.543 145 L N 0.570 121.559 121.223 -0.390 0.000 2.129 145 L HA -0.005 4.295 4.340 -0.067 0.000 0.212 145 L C 2.177 179.005 176.870 -0.071 0.000 1.087 145 L CA 1.890 56.276 54.840 -0.757 0.000 0.757 145 L CB -1.368 40.400 42.059 -0.484 0.000 0.896 145 L HN 0.778 nan 8.230 nan 0.000 0.434 146 E N -0.603 119.715 120.200 0.196 0.000 2.427 146 E HA -0.091 4.219 4.350 -0.067 0.000 0.196 146 E C 1.457 178.193 176.600 0.226 0.000 1.028 146 E CA 0.640 57.191 56.400 0.250 0.000 0.864 146 E CB -0.198 29.620 29.700 0.196 0.000 0.813 146 E HN 0.521 nan 8.360 nan 0.000 0.514 147 D N 0.127 120.653 120.400 0.209 0.000 2.349 147 D HA -0.031 4.569 4.640 -0.067 0.000 0.215 147 D C 0.528 176.979 176.300 0.253 0.000 1.016 147 D CA 0.526 54.685 54.000 0.265 0.000 0.870 147 D CB 0.083 41.090 40.800 0.344 0.000 0.917 147 D HN 0.218 nan 8.370 nan 0.000 0.524 148 T N -1.407 113.225 114.554 0.130 0.000 2.918 148 T HA 0.193 4.503 4.350 -0.067 0.000 0.283 148 T C 1.330 175.828 174.700 -0.337 0.000 1.001 148 T CA -0.829 61.262 62.100 -0.014 0.000 1.041 148 T CB 2.094 70.956 68.868 -0.011 0.000 1.028 148 T HN -0.196 nan 8.240 nan 0.000 0.511 149 L N 1.965 122.738 121.223 -0.750 0.000 1.997 149 L HA -0.063 4.237 4.340 -0.067 0.000 0.216 149 L C 2.266 178.939 176.870 -0.328 0.000 1.074 149 L CA 1.748 55.968 54.840 -1.033 0.000 0.763 149 L CB -1.119 40.554 42.059 -0.642 0.000 0.890 149 L HN 0.846 nan 8.230 nan 0.000 0.434 150 L N -1.070 120.060 121.223 -0.155 0.000 2.027 150 L HA -0.090 4.209 4.340 -0.067 0.000 0.206 150 L C 2.568 179.517 176.870 0.131 0.000 1.074 150 L CA 1.220 56.059 54.840 -0.001 0.000 0.745 150 L CB -1.450 40.584 42.059 -0.042 0.000 0.898 150 L HN 0.474 nan 8.230 nan 0.000 0.433 151 G N -0.956 107.920 108.800 0.126 0.000 2.440 151 G HA2 -0.359 3.561 3.960 -0.067 0.000 0.218 151 G HA3 -0.359 3.561 3.960 -0.067 0.000 0.218 151 G C 1.522 176.650 174.900 0.379 0.000 1.154 151 G CA 0.895 46.197 45.100 0.337 0.000 0.767 151 G HN 0.357 nan 8.290 nan 0.000 0.552 152 Y N 0.993 121.358 120.300 0.108 0.000 2.181 152 Y HA -0.035 4.468 4.550 -0.078 0.000 0.288 152 Y C 2.671 178.641 175.900 0.117 0.000 1.146 152 Y CA 1.287 59.457 58.100 0.117 0.000 1.164 152 Y CB -0.124 38.381 38.460 0.075 0.000 0.982 152 Y HN 0.103 nan 8.280 nan 0.000 0.515 153 L N -0.521 120.800 121.223 0.163 0.000 2.042 153 L HA -0.253 4.047 4.340 -0.067 0.000 0.210 153 L C 2.512 179.397 176.870 0.025 0.000 1.076 153 L CA 1.493 56.375 54.840 0.070 0.000 0.749 153 L CB -0.789 41.345 42.059 0.125 0.000 0.893 153 L HN 0.349 nan 8.230 nan 0.000 0.432 154 A N -1.828 121.054 122.820 0.104 0.000 2.220 154 A HA -0.021 4.259 4.320 -0.067 0.000 0.211 154 A C 0.568 178.473 177.584 0.535 0.000 1.176 154 A CA -0.219 51.916 52.037 0.164 0.000 0.834 154 A CB -0.230 18.582 19.000 -0.313 0.000 0.868 154 A HN 0.243 nan 8.150 nan 0.000 0.488 155 D N 1.233 121.916 120.400 0.472 0.000 2.531 155 D HA 0.129 4.729 4.640 -0.067 0.000 0.239 155 D C -0.039 176.445 176.300 0.307 0.000 1.144 155 D CA 1.083 55.354 54.000 0.452 0.000 0.869 155 D CB 0.159 41.112 40.800 0.256 0.000 1.160 155 D HN 0.243 nan 8.370 nan 0.000 0.484 156 D N 0.982 121.554 120.400 0.286 0.000 3.046 156 D HA -0.203 4.397 4.640 -0.067 0.000 0.210 156 D C -0.089 176.353 176.300 0.238 0.000 1.124 156 D CA 0.683 54.800 54.000 0.195 0.000 0.986 156 D CB -1.209 39.664 40.800 0.121 0.000 1.118 156 D HN 0.386 nan 8.370 nan 0.000 0.416 157 L N -0.233 121.217 121.223 0.379 0.000 2.375 157 L HA 0.587 4.887 4.340 -0.067 0.000 0.268 157 L C 0.780 177.893 176.870 0.406 0.000 1.058 157 L CA -0.248 54.856 54.840 0.440 0.000 0.803 157 L CB 1.739 44.163 42.059 0.607 0.000 1.212 157 L HN -0.215 nan 8.230 nan 0.000 0.451 158 T N 0.179 114.878 114.554 0.241 0.000 2.893 158 T HA 0.632 4.942 4.350 -0.067 0.000 0.293 158 T C -1.505 173.079 174.700 -0.193 0.000 1.027 158 T CA -0.452 61.599 62.100 -0.083 0.000 0.988 158 T CB 1.459 70.275 68.868 -0.087 0.000 1.043 158 T HN 0.642 nan 8.240 nan 0.000 0.461 159 W N 1.104 122.055 121.300 -0.582 0.000 3.363 159 W HA 0.681 5.285 4.660 -0.094 0.000 0.306 159 W C -1.289 174.846 176.519 -0.641 0.000 1.253 159 W CA -1.243 55.556 57.345 -0.910 0.000 1.195 159 W CB 0.132 28.555 29.460 -1.729 0.000 1.366 159 W HN 0.982 nan 8.180 nan 0.000 0.551 160 c N 1.100 119.520 118.600 -0.301 0.000 3.307 160 c HA 1.005 5.534 4.570 -0.067 0.000 0.333 160 c C 0.344 174.572 174.090 0.230 0.000 1.291 160 c CA 0.058 56.327 56.329 -0.101 0.000 1.273 160 c CB 1.417 43.808 42.510 -0.198 0.000 1.580 160 c HN 1.519 nan 8.230 nan 0.000 0.481 161 G N 0.058 109.083 108.800 0.374 0.000 2.990 161 G HA2 0.815 4.735 3.960 -0.067 0.000 0.208 161 G HA3 0.815 4.735 3.960 -0.067 0.000 0.208 161 G C -1.256 173.736 174.900 0.153 0.000 1.334 161 G CA -0.521 44.733 45.100 0.257 0.000 1.024 161 G HN 0.958 nan 8.290 nan 0.000 0.574 162 E N -1.096 119.173 120.200 0.114 0.000 2.340 162 E HA 0.332 4.642 4.350 -0.067 0.000 0.273 162 E C -1.668 175.010 176.600 0.129 0.000 0.891 162 E CA -0.732 55.735 56.400 0.111 0.000 0.757 162 E CB 2.902 32.651 29.700 0.082 0.000 1.231 162 E HN 0.264 nan 8.360 nan 0.000 0.439 163 F N 2.336 122.285 119.950 -0.001 0.000 2.471 163 F HA 0.069 4.555 4.527 -0.068 0.000 0.353 163 F C 0.551 176.371 175.800 0.033 0.000 1.113 163 F CA 0.233 58.258 58.000 0.042 0.000 1.262 163 F CB 0.303 39.372 39.000 0.115 0.000 1.146 163 F HN 0.510 nan 8.300 nan 0.000 0.578 164 D N 2.586 122.557 120.400 -0.716 0.000 2.837 164 D HA -0.222 4.378 4.640 -0.067 0.000 0.230 164 D C -0.465 175.700 176.300 -0.225 0.000 1.152 164 D CA 1.392 55.059 54.000 -0.555 0.000 0.736 164 D CB -1.308 39.146 40.800 -0.577 0.000 1.084 164 D HN 0.599 nan 8.370 nan 0.000 0.429 165 T N -1.741 112.725 114.554 -0.147 0.000 2.942 165 T HA 0.397 4.707 4.350 -0.067 0.000 0.327 165 T C 0.517 175.178 174.700 -0.065 0.000 1.360 165 T CA 0.013 62.068 62.100 -0.075 0.000 1.055 165 T CB 1.400 70.251 68.868 -0.028 0.000 1.261 165 T HN -0.137 nan 8.240 nan 0.000 0.485 166 S N 1.729 117.399 115.700 -0.050 0.000 2.597 166 S HA 0.302 4.731 4.470 -0.067 0.000 0.224 166 S C 0.353 174.940 174.600 -0.021 0.000 0.955 166 S CA -0.399 57.768 58.200 -0.056 0.000 0.933 166 S CB -0.309 62.856 63.200 -0.058 0.000 0.788 166 S HN 0.500 nan 8.310 nan 0.000 0.488 167 K N 1.323 121.729 120.400 0.011 0.000 2.218 167 K HA 0.398 4.678 4.320 -0.067 0.000 0.276 167 K C -0.273 176.361 176.600 0.055 0.000 1.022 167 K CA -0.385 55.936 56.287 0.056 0.000 0.946 167 K CB 0.860 33.403 32.500 0.071 0.000 1.000 167 K HN 0.291 nan 8.250 nan 0.000 0.468 168 I N 2.355 122.967 120.570 0.070 0.000 2.529 168 I HA -0.056 4.074 4.170 -0.067 0.000 0.284 168 I C 0.598 176.642 176.117 -0.122 0.000 1.082 168 I CA -0.249 61.030 61.300 -0.035 0.000 1.406 168 I CB 0.440 38.335 38.000 -0.174 0.000 1.405 168 I HN 0.507 nan 8.210 nan 0.000 0.548 169 N N 5.830 124.467 118.700 -0.106 0.000 2.521 169 N HA 0.098 4.798 4.740 -0.067 0.000 0.236 169 N C 0.005 175.444 175.510 -0.119 0.000 1.067 169 N CA 0.050 53.081 53.050 -0.032 0.000 0.939 169 N CB 0.261 38.796 38.487 0.080 0.000 1.201 169 N HN 0.375 nan 8.380 nan 0.000 0.511 170 Y N 0.886 121.239 120.300 0.088 0.000 2.529 170 Y HA 0.095 4.605 4.550 -0.067 0.000 0.290 170 Y C 1.859 177.794 175.900 0.059 0.000 1.177 170 Y CA 0.172 58.314 58.100 0.070 0.000 1.305 170 Y CB 0.536 39.038 38.460 0.070 0.000 1.047 170 Y HN 0.462 nan 8.280 nan 0.000 0.522 171 Q N -0.127 119.774 119.800 0.168 0.000 2.200 171 Q HA 0.119 4.419 4.340 -0.067 0.000 0.197 171 Q C 0.714 176.776 176.000 0.103 0.000 0.953 171 Q CA 0.990 56.864 55.803 0.118 0.000 0.851 171 Q CB 0.403 29.188 28.738 0.078 0.000 0.938 171 Q HN 0.394 nan 8.270 nan 0.000 0.488 172 S N -1.565 114.213 115.700 0.130 0.000 2.587 172 S HA 0.598 5.028 4.470 -0.067 0.000 0.269 172 S C -1.003 173.734 174.600 0.228 0.000 1.154 172 S CA -0.955 57.346 58.200 0.167 0.000 0.824 172 S CB 1.587 64.898 63.200 0.184 0.000 1.118 172 S HN 0.172 nan 8.310 nan 0.000 0.462 173 c N 1.500 120.177 118.600 0.129 0.000 2.898 173 c HA 0.762 5.292 4.570 -0.067 0.000 0.304 173 c C -2.756 171.221 174.090 -0.188 0.000 1.237 173 c CA -1.294 54.972 56.329 -0.104 0.000 1.529 173 c CB 1.695 44.086 42.510 -0.199 0.000 2.021 173 c HN 0.785 nan 8.230 nan 0.000 0.474 174 P HA 0.100 nan 4.420 nan 0.000 0.265 174 P C -0.965 176.240 177.300 -0.159 0.000 1.193 174 P CA 0.496 63.315 63.100 -0.468 0.000 0.765 174 P CB 0.332 31.592 31.700 -0.734 0.000 0.823 175 D N 1.919 122.306 120.400 -0.020 0.000 2.256 175 D HA 0.058 4.658 4.640 -0.067 0.000 0.250 175 D C 0.756 177.100 176.300 0.072 0.000 1.093 175 D CA -0.379 53.649 54.000 0.046 0.000 0.882 175 D CB 0.415 41.262 40.800 0.079 0.000 1.185 175 D HN 0.358 nan 8.370 nan 0.000 0.437 176 W N 4.726 125.987 121.300 -0.066 0.000 2.342 176 W HA -0.164 4.471 4.660 -0.042 0.000 0.297 176 W C 1.976 178.475 176.519 -0.034 0.000 1.213 176 W CA 1.233 58.544 57.345 -0.057 0.000 1.251 176 W CB 0.100 29.532 29.460 -0.046 0.000 1.136 176 W HN 0.488 nan 8.180 nan 0.000 0.526 177 R N 0.142 120.732 120.500 0.150 0.000 2.052 177 R HA -0.030 4.270 4.340 -0.067 0.000 0.224 177 R C 2.234 178.484 176.300 -0.083 0.000 1.149 177 R CA 1.507 57.593 56.100 -0.023 0.000 0.962 177 R CB -0.289 30.125 30.300 0.190 0.000 0.856 177 R HN 0.038 nan 8.270 nan 0.000 0.433 178 K N -0.253 120.150 120.400 0.004 0.000 2.167 178 K HA -0.031 4.248 4.320 -0.067 0.000 0.203 178 K C 1.143 177.753 176.600 0.017 0.000 1.052 178 K CA 1.329 57.624 56.287 0.014 0.000 0.956 178 K CB 0.208 32.740 32.500 0.054 0.000 0.735 178 K HN 0.231 nan 8.250 nan 0.000 0.451 179 D N -0.701 119.707 120.400 0.013 0.000 3.012 179 D HA 0.074 4.674 4.640 -0.067 0.000 0.284 179 D C 0.623 176.894 176.300 -0.048 0.000 1.259 179 D CA 0.744 54.777 54.000 0.055 0.000 1.036 179 D CB 0.377 41.252 40.800 0.125 0.000 1.167 179 D HN 0.286 nan 8.370 nan 0.000 0.429 180 c N -0.472 118.042 118.600 -0.143 0.000 3.283 180 c HA 0.526 5.056 4.570 -0.067 0.000 0.359 180 c C 1.240 175.183 174.090 -0.245 0.000 1.160 180 c CA -0.457 55.755 56.329 -0.195 0.000 1.232 180 c CB 1.091 43.512 42.510 -0.149 0.000 1.571 180 c HN 0.254 nan 8.230 nan 0.000 0.522 181 S N 0.155 115.659 115.700 -0.325 0.000 2.501 181 S HA 0.010 4.439 4.470 -0.067 0.000 0.220 181 S C 0.477 175.097 174.600 0.033 0.000 0.997 181 S CA 0.554 58.592 58.200 -0.271 0.000 0.919 181 S CB -0.479 62.438 63.200 -0.472 0.000 0.778 181 S HN 0.804 nan 8.310 nan 0.000 0.523 182 N N 4.083 122.767 118.700 -0.026 0.000 3.052 182 N HA 0.166 4.866 4.740 -0.067 0.000 0.302 182 N C -0.530 174.989 175.510 0.014 0.000 1.332 182 N CA -0.066 52.998 53.050 0.023 0.000 1.129 182 N CB -0.239 38.248 38.487 0.001 0.000 1.436 182 N HN 0.741 nan 8.380 nan 0.000 0.536 183 N N -1.002 117.701 118.700 0.005 0.000 2.477 183 N HA 0.341 5.041 4.740 -0.067 0.000 0.284 183 N C -2.296 173.202 175.510 -0.021 0.000 1.182 183 N CA -1.427 51.580 53.050 -0.071 0.000 0.949 183 N CB 1.968 40.353 38.487 -0.170 0.000 1.204 183 N HN -0.267 nan 8.380 nan 0.000 0.526 184 P HA -0.160 nan 4.420 nan 0.000 0.215 184 P C 1.601 178.823 177.300 -0.130 0.000 1.157 184 P CA 1.013 64.124 63.100 0.019 0.000 0.874 184 P CB 0.258 31.831 31.700 -0.211 0.000 0.790 185 V N -0.670 118.904 119.914 -0.566 0.000 2.323 185 V HA -0.183 3.897 4.120 -0.067 0.000 0.244 185 V C 2.347 178.429 176.094 -0.020 0.000 1.041 185 V CA 2.292 64.201 62.300 -0.651 0.000 1.025 185 V CB -1.375 29.997 31.823 -0.750 0.000 0.656 185 V HN 0.132 nan 8.190 nan 0.000 0.451 186 S N 0.046 115.769 115.700 0.039 0.000 2.368 186 S HA -0.166 4.264 4.470 -0.067 0.000 0.225 186 S C 2.008 176.708 174.600 0.166 0.000 1.030 186 S CA 1.491 59.787 58.200 0.160 0.000 0.999 186 S CB -0.254 63.087 63.200 0.234 0.000 0.844 186 S HN 0.367 nan 8.310 nan 0.000 0.459 187 V N 1.370 121.378 119.914 0.156 0.000 2.427 187 V HA -0.141 3.939 4.120 -0.067 0.000 0.248 187 V C 1.844 177.947 176.094 0.015 0.000 1.051 187 V CA 1.673 64.066 62.300 0.156 0.000 1.048 187 V CB -0.750 31.230 31.823 0.261 0.000 0.666 187 V HN 0.517 nan 8.190 nan 0.000 0.456 188 F N -0.102 119.675 119.950 -0.289 0.000 2.095 188 F HA -0.216 4.266 4.527 -0.076 0.000 0.298 188 F C 2.019 177.532 175.800 -0.478 0.000 1.104 188 F CA 1.821 59.367 58.000 -0.757 0.000 1.232 188 F CB -0.371 38.193 39.000 -0.727 0.000 0.987 188 F HN 0.157 nan 8.300 nan 0.000 0.475 189 W N 0.940 122.232 121.300 -0.014 0.000 2.388 189 W HA -0.079 4.460 4.660 -0.201 0.000 0.294 189 W C 2.646 179.047 176.519 -0.197 0.000 1.212 189 W CA 1.246 58.527 57.345 -0.107 0.000 1.271 189 W CB -0.383 29.105 29.460 0.046 0.000 1.126 189 W HN -0.049 nan 8.180 nan 0.000 0.535 190 K N 0.023 120.459 120.400 0.060 0.000 2.026 190 K HA -0.174 4.106 4.320 -0.067 0.000 0.208 190 K C 1.838 178.400 176.600 -0.062 0.000 1.048 190 K CA 2.191 58.487 56.287 0.015 0.000 0.929 190 K CB -0.464 32.063 32.500 0.044 0.000 0.713 190 K HN -0.040 nan 8.250 nan 0.000 0.439 191 T N 1.178 115.640 114.554 -0.153 0.000 2.652 191 T HA -0.153 4.157 4.350 -0.067 0.000 0.267 191 T C 1.904 176.463 174.700 -0.234 0.000 1.039 191 T CA 1.918 63.908 62.100 -0.184 0.000 1.153 191 T CB -0.481 68.249 68.868 -0.231 0.000 0.863 191 T HN 0.311 nan 8.240 nan 0.000 0.428 192 V N 0.425 120.072 119.914 -0.445 0.000 2.427 192 V HA -0.104 3.976 4.120 -0.067 0.000 0.248 192 V C 2.367 178.398 176.094 -0.104 0.000 1.051 192 V CA 1.892 63.965 62.300 -0.379 0.000 1.048 192 V CB -1.179 30.215 31.823 -0.716 0.000 0.666 192 V HN 0.340 nan 8.190 nan 0.000 0.456 193 S N 0.032 115.709 115.700 -0.038 0.000 2.368 193 S HA -0.122 4.308 4.470 -0.067 0.000 0.224 193 S C 2.067 176.718 174.600 0.086 0.000 1.029 193 S CA 1.819 60.060 58.200 0.069 0.000 0.988 193 S CB -0.467 62.763 63.200 0.051 0.000 0.838 193 S HN 0.665 nan 8.310 nan 0.000 0.462 194 R N 1.121 121.637 120.500 0.027 0.000 2.080 194 R HA -0.036 4.264 4.340 -0.067 0.000 0.236 194 R C 2.524 178.849 176.300 0.042 0.000 1.137 194 R CA 1.417 57.533 56.100 0.027 0.000 0.943 194 R CB -0.135 30.167 30.300 0.003 0.000 0.846 194 R HN 0.265 nan 8.270 nan 0.000 0.431 195 R N -0.801 119.717 120.500 0.030 0.000 2.105 195 R HA -0.177 4.123 4.340 -0.067 0.000 0.239 195 R C 2.179 178.543 176.300 0.107 0.000 1.135 195 R CA 1.702 57.827 56.100 0.042 0.000 0.967 195 R CB -0.445 29.861 30.300 0.009 0.000 0.861 195 R HN 0.215 nan 8.270 nan 0.000 0.442 196 F N 1.220 121.158 119.950 -0.020 0.000 2.102 196 F HA -0.170 4.383 4.527 0.044 0.000 0.298 196 F C 2.313 178.125 175.800 0.020 0.000 1.105 196 F CA 1.326 59.333 58.000 0.012 0.000 1.239 196 F CB -0.621 38.401 39.000 0.036 0.000 0.991 196 F HN 0.004 nan 8.300 nan 0.000 0.474 197 A N -0.077 122.785 122.820 0.070 0.000 1.908 197 A HA -0.244 4.036 4.320 -0.067 0.000 0.218 197 A C 2.112 179.660 177.584 -0.061 0.000 1.181 197 A CA 1.969 53.992 52.037 -0.023 0.000 0.627 197 A CB -0.967 18.049 19.000 0.025 0.000 0.818 197 A HN 0.550 nan 8.150 nan 0.000 0.445 198 E N -0.501 119.682 120.200 -0.029 0.000 2.265 198 E HA -0.079 4.231 4.350 -0.067 0.000 0.196 198 E C 2.029 178.595 176.600 -0.057 0.000 0.996 198 E CA 0.731 57.112 56.400 -0.033 0.000 0.832 198 E CB -0.218 29.475 29.700 -0.012 0.000 0.756 198 E HN 0.654 nan 8.360 nan 0.000 0.491 199 A N 1.199 123.963 122.820 -0.093 0.000 2.123 199 A HA 0.239 4.519 4.320 -0.067 0.000 0.214 199 A C 1.294 178.796 177.584 -0.138 0.000 1.152 199 A CA 0.483 52.453 52.037 -0.111 0.000 0.728 199 A CB 0.001 18.921 19.000 -0.134 0.000 0.814 199 A HN 0.215 nan 8.150 nan 0.000 0.464 200 A N -0.605 122.116 122.820 -0.165 0.000 2.386 200 A HA 0.490 4.770 4.320 -0.067 0.000 0.248 200 A C 0.422 177.957 177.584 -0.082 0.000 1.082 200 A CA 0.294 52.243 52.037 -0.146 0.000 0.789 200 A CB -0.386 18.521 19.000 -0.155 0.000 1.025 200 A HN 1.448 nan 8.150 nan 0.000 0.490 201 c N 0.055 118.619 118.600 -0.060 0.000 3.291 201 c HA 0.851 5.381 4.570 -0.067 0.000 0.316 201 c C -0.086 173.989 174.090 -0.026 0.000 1.391 201 c CA -0.081 56.225 56.329 -0.038 0.000 1.394 201 c CB 0.797 43.290 42.510 -0.029 0.000 1.744 201 c HN 1.090 nan 8.230 nan 0.000 0.461 202 D N 0.209 120.597 120.400 -0.020 0.000 4.089 202 D HA -0.199 4.401 4.640 -0.067 0.000 0.141 202 D C -0.291 175.988 176.300 -0.034 0.000 0.858 202 D CA 1.616 55.608 54.000 -0.013 0.000 1.094 202 D CB -1.396 39.409 40.800 0.009 0.000 0.550 202 D HN 0.987 nan 8.370 nan 0.000 0.562 203 V N 1.238 121.131 119.914 -0.034 0.000 2.370 203 V HA 0.509 4.589 4.120 -0.067 0.000 0.279 203 V C 0.325 176.332 176.094 -0.146 0.000 1.029 203 V CA -0.607 61.621 62.300 -0.119 0.000 0.870 203 V CB 1.584 33.330 31.823 -0.129 0.000 0.984 203 V HN 0.319 nan 8.190 nan 0.000 0.451 204 V N 4.929 124.714 119.914 -0.214 0.000 2.483 204 V HA 0.476 4.555 4.120 -0.067 0.000 0.295 204 V C -0.530 175.366 176.094 -0.330 0.000 1.035 204 V CA -0.687 61.523 62.300 -0.151 0.000 0.896 204 V CB 1.682 33.456 31.823 -0.081 0.000 0.986 204 V HN 0.923 nan 8.190 nan 0.000 0.447 205 H N 1.910 120.856 119.070 -0.207 0.000 2.499 205 H HA 0.741 5.254 4.556 -0.072 0.000 0.340 205 H C -0.582 174.513 175.328 -0.388 0.000 1.148 205 H CA -0.512 55.268 56.048 -0.446 0.000 1.215 205 H CB 2.006 31.292 29.762 -0.794 0.000 1.529 205 H HN 0.450 nan 8.280 nan 0.000 0.510 206 V N 4.243 123.938 119.914 -0.366 0.000 2.577 206 V HA 0.337 4.416 4.120 -0.067 0.000 0.303 206 V C -0.869 175.034 176.094 -0.319 0.000 1.042 206 V CA -0.663 61.419 62.300 -0.364 0.000 0.872 206 V CB 1.263 32.748 31.823 -0.563 0.000 0.998 206 V HN 0.743 nan 8.190 nan 0.000 0.423 207 M N 7.257 126.746 119.600 -0.184 0.000 2.144 207 M HA 0.522 4.962 4.480 -0.067 0.000 0.356 207 M C -1.036 175.238 176.300 -0.043 0.000 1.217 207 M CA -0.093 55.179 55.300 -0.047 0.000 1.087 207 M CB 1.173 33.796 32.600 0.039 0.000 1.609 207 M HN 0.462 nan 8.290 nan 0.000 0.467 208 L N 1.859 123.072 121.223 -0.016 0.000 2.354 208 L HA 0.446 4.746 4.340 -0.067 0.000 0.269 208 L C -0.441 176.437 176.870 0.014 0.000 1.005 208 L CA -0.949 53.894 54.840 0.005 0.000 0.819 208 L CB 2.003 44.084 42.059 0.037 0.000 1.311 208 L HN 0.506 nan 8.230 nan 0.000 0.423 209 D N 1.228 121.639 120.400 0.018 0.000 2.411 209 D HA 0.196 4.796 4.640 -0.067 0.000 0.225 209 D C 0.982 177.270 176.300 -0.020 0.000 1.156 209 D CA -0.192 53.807 54.000 -0.001 0.000 0.874 209 D CB 1.751 42.554 40.800 0.006 0.000 1.034 209 D HN 0.642 nan 8.370 nan 0.000 0.502 210 G N 2.037 110.803 108.800 -0.056 0.000 2.744 210 G HA2 -0.151 3.769 3.960 -0.067 0.000 0.211 210 G HA3 -0.151 3.769 3.960 -0.067 0.000 0.211 210 G C 1.253 176.080 174.900 -0.122 0.000 1.143 210 G CA 0.652 45.678 45.100 -0.122 0.000 0.788 210 G HN 0.501 nan 8.290 nan 0.000 0.534 211 S N -0.369 115.288 115.700 -0.071 0.000 2.558 211 S HA 0.265 4.694 4.470 -0.067 0.000 0.217 211 S C 1.136 175.716 174.600 -0.033 0.000 0.975 211 S CA -0.444 57.725 58.200 -0.051 0.000 0.912 211 S CB 0.321 63.504 63.200 -0.029 0.000 0.776 211 S HN 0.094 nan 8.310 nan 0.000 0.526 212 R N 1.463 121.946 120.500 -0.027 0.000 2.615 212 R HA 0.331 4.630 4.340 -0.067 0.000 0.270 212 R C 1.349 177.639 176.300 -0.017 0.000 1.081 212 R CA -0.016 56.074 56.100 -0.018 0.000 1.154 212 R CB 0.431 30.724 30.300 -0.011 0.000 1.063 212 R HN 0.263 nan 8.270 nan 0.000 0.519 213 S N 1.040 116.732 115.700 -0.014 0.000 2.382 213 S HA -0.085 4.344 4.470 -0.067 0.000 0.228 213 S C 0.083 174.678 174.600 -0.008 0.000 1.027 213 S CA 1.468 59.662 58.200 -0.011 0.000 0.991 213 S CB 0.205 63.399 63.200 -0.009 0.000 0.823 213 S HN 0.328 nan 8.310 nan 0.000 0.469 214 K N 1.111 121.504 120.400 -0.013 0.000 2.473 214 K HA 0.371 4.651 4.320 -0.067 0.000 0.246 214 K C 0.390 176.994 176.600 0.007 0.000 1.011 214 K CA -0.172 56.108 56.287 -0.011 0.000 0.984 214 K CB 1.053 33.523 32.500 -0.051 0.000 1.250 214 K HN 0.188 nan 8.250 nan 0.000 0.454 215 I N 1.385 121.980 120.570 0.041 0.000 2.163 215 I HA -0.217 3.912 4.170 -0.067 0.000 0.243 215 I C 0.867 177.080 176.117 0.160 0.000 1.085 215 I CA 1.345 62.688 61.300 0.071 0.000 1.347 215 I CB -0.022 38.016 38.000 0.064 0.000 1.044 215 I HN 0.415 nan 8.210 nan 0.000 0.408 216 F N 2.184 122.163 119.950 0.048 0.000 2.404 216 F HA 0.363 4.845 4.527 -0.076 0.000 0.354 216 F C -0.396 175.440 175.800 0.059 0.000 1.122 216 F CA -1.221 56.832 58.000 0.088 0.000 1.080 216 F CB 0.507 39.562 39.000 0.091 0.000 1.131 216 F HN -0.138 nan 8.300 nan 0.000 0.471 217 D N 5.912 125.913 120.400 -0.665 0.000 2.414 217 D HA 0.216 4.816 4.640 -0.067 0.000 0.232 217 D C 0.585 176.367 176.300 -0.863 0.000 1.070 217 D CA -0.282 53.360 54.000 -0.597 0.000 0.839 217 D CB 1.372 42.018 40.800 -0.257 0.000 1.079 217 D HN 0.674 nan 8.370 nan 0.000 0.521 218 K N 1.807 121.730 120.400 -0.796 0.000 2.281 218 K HA -0.123 4.157 4.320 -0.067 0.000 0.203 218 K C 0.319 176.778 176.600 -0.236 0.000 1.046 218 K CA 1.005 57.002 56.287 -0.482 0.000 0.938 218 K CB 0.337 32.727 32.500 -0.183 0.000 0.737 218 K HN 0.383 nan 8.250 nan 0.000 0.458 219 D N 0.364 120.642 120.400 -0.203 0.000 2.349 219 D HA -0.041 4.559 4.640 -0.067 0.000 0.215 219 D C 0.693 176.896 176.300 -0.162 0.000 1.016 219 D CA 0.265 54.194 54.000 -0.118 0.000 0.870 219 D CB 0.085 40.848 40.800 -0.062 0.000 0.917 219 D HN 0.130 nan 8.370 nan 0.000 0.524 220 S N -0.919 114.666 115.700 -0.191 0.000 2.589 220 S HA 0.069 4.499 4.470 -0.067 0.000 0.265 220 S C 1.522 176.038 174.600 -0.140 0.000 1.342 220 S CA -0.298 57.802 58.200 -0.168 0.000 1.005 220 S CB 1.205 64.343 63.200 -0.103 0.000 0.909 220 S HN -0.020 nan 8.310 nan 0.000 0.555 221 T N 0.992 115.455 114.554 -0.151 0.000 2.720 221 T HA -0.104 4.205 4.350 -0.067 0.000 0.268 221 T C 1.230 175.901 174.700 -0.049 0.000 1.037 221 T CA 1.801 63.831 62.100 -0.115 0.000 1.144 221 T CB -0.655 68.119 68.868 -0.156 0.000 0.864 221 T HN 0.615 nan 8.240 nan 0.000 0.444 222 F N 2.061 121.920 119.950 -0.153 0.000 2.095 222 F HA 0.002 4.470 4.527 -0.098 0.000 0.298 222 F C 2.353 178.170 175.800 0.029 0.000 1.104 222 F CA 1.485 59.441 58.000 -0.075 0.000 1.232 222 F CB -0.902 38.068 39.000 -0.050 0.000 0.987 222 F HN 0.156 nan 8.300 nan 0.000 0.475 223 G N -1.401 107.269 108.800 -0.216 0.000 2.464 223 G HA2 -0.107 3.813 3.960 -0.067 0.000 0.217 223 G HA3 -0.107 3.813 3.960 -0.067 0.000 0.217 223 G C 1.560 176.404 174.900 -0.094 0.000 1.138 223 G CA 0.807 45.773 45.100 -0.224 0.000 0.793 223 G HN 0.527 nan 8.290 nan 0.000 0.539 224 S N -0.966 114.701 115.700 -0.056 0.000 2.497 224 S HA 0.212 4.641 4.470 -0.067 0.000 0.218 224 S C 1.757 176.416 174.600 0.098 0.000 1.023 224 S CA 0.766 58.998 58.200 0.054 0.000 0.913 224 S CB 0.518 63.720 63.200 0.003 0.000 0.800 224 S HN 0.053 nan 8.310 nan 0.000 0.505 225 V N 1.129 121.054 119.914 0.017 0.000 2.950 225 V HA 0.144 4.224 4.120 -0.067 0.000 0.231 225 V C 2.502 178.587 176.094 -0.015 0.000 1.205 225 V CA 0.605 62.918 62.300 0.022 0.000 1.239 225 V CB -0.636 31.190 31.823 0.005 0.000 1.050 225 V HN 0.303 nan 8.190 nan 0.000 0.498 226 Q N 0.172 119.924 119.800 -0.080 0.000 2.083 226 Q HA -0.137 4.162 4.340 -0.067 0.000 0.198 226 Q C 2.339 178.224 176.000 -0.191 0.000 0.969 226 Q CA 1.771 57.531 55.803 -0.073 0.000 0.838 226 Q CB -0.332 28.439 28.738 0.054 0.000 0.900 226 Q HN 0.516 nan 8.270 nan 0.000 0.436 227 V N 0.803 120.445 119.914 -0.453 0.000 2.568 227 V HA -0.227 3.853 4.120 -0.067 0.000 0.253 227 V C 1.465 177.274 176.094 -0.475 0.000 1.072 227 V CA 1.731 63.700 62.300 -0.552 0.000 1.084 227 V CB -0.420 30.928 31.823 -0.792 0.000 0.676 227 V HN 0.433 nan 8.190 nan 0.000 0.469 228 H N -0.111 118.883 119.070 -0.127 0.000 2.539 228 H HA 0.267 4.781 4.556 -0.069 0.000 0.269 228 H C 1.081 176.374 175.328 -0.057 0.000 0.980 228 H CA 0.654 56.654 56.048 -0.080 0.000 1.152 228 H CB 0.206 29.929 29.762 -0.066 0.000 1.407 228 H HN 0.550 nan 8.280 nan 0.000 0.564 229 N N 0.437 119.142 118.700 0.008 0.000 2.170 229 N HA 0.088 4.787 4.740 -0.067 0.000 0.222 229 N C 0.043 175.542 175.510 -0.019 0.000 1.218 229 N CA -0.020 53.033 53.050 0.005 0.000 0.889 229 N CB 1.681 40.176 38.487 0.013 0.000 1.083 229 N HN 0.154 nan 8.380 nan 0.000 0.520 230 L N 2.001 123.200 121.223 -0.040 0.000 2.453 230 L HA 0.055 4.355 4.340 -0.067 0.000 0.272 230 L C 0.585 177.436 176.870 -0.032 0.000 1.182 230 L CA 0.177 54.992 54.840 -0.041 0.000 0.858 230 L CB 0.455 42.484 42.059 -0.050 0.000 1.120 230 L HN -0.147 nan 8.230 nan 0.000 0.474 231 Q N 4.512 124.294 119.800 -0.030 0.000 2.349 231 Q HA 0.194 4.494 4.340 -0.067 0.000 0.254 231 Q C -1.777 174.210 176.000 -0.022 0.000 0.980 231 Q CA -1.810 53.979 55.803 -0.023 0.000 0.924 231 Q CB 1.331 30.055 28.738 -0.022 0.000 1.209 231 Q HN 0.357 nan 8.270 nan 0.000 0.445 232 P HA -0.165 nan 4.420 nan 0.000 0.221 232 P C 0.493 177.784 177.300 -0.015 0.000 1.145 232 P CA 1.124 64.214 63.100 -0.017 0.000 0.795 232 P CB 0.509 32.201 31.700 -0.013 0.000 0.775 233 E N -0.673 119.519 120.200 -0.013 0.000 2.204 233 E HA -0.114 4.196 4.350 -0.067 0.000 0.194 233 E C 1.721 178.313 176.600 -0.013 0.000 0.989 233 E CA 1.108 57.501 56.400 -0.011 0.000 0.824 233 E CB -0.280 29.414 29.700 -0.010 0.000 0.756 233 E HN 0.297 nan 8.360 nan 0.000 0.477 234 K N -0.500 119.890 120.400 -0.017 0.000 2.367 234 K HA 0.196 4.476 4.320 -0.067 0.000 0.198 234 K C -0.143 176.443 176.600 -0.022 0.000 1.132 234 K CA 0.087 56.363 56.287 -0.019 0.000 0.941 234 K CB 1.118 33.603 32.500 -0.024 0.000 1.052 234 K HN -0.117 nan 8.250 nan 0.000 0.507 235 V N 3.009 122.907 119.914 -0.026 0.000 2.406 235 V HA 0.071 4.151 4.120 -0.067 0.000 0.272 235 V C 1.107 177.185 176.094 -0.026 0.000 1.043 235 V CA 0.107 62.388 62.300 -0.031 0.000 0.915 235 V CB 1.326 33.127 31.823 -0.037 0.000 0.988 235 V HN 0.285 nan 8.190 nan 0.000 0.466 236 Q N 2.939 122.722 119.800 -0.029 0.000 2.134 236 Q HA 0.058 4.358 4.340 -0.067 0.000 0.195 236 Q C 0.108 176.090 176.000 -0.030 0.000 0.958 236 Q CA 1.002 56.791 55.803 -0.024 0.000 0.840 236 Q CB 0.672 29.398 28.738 -0.020 0.000 0.918 236 Q HN 0.794 nan 8.270 nan 0.000 0.467 237 T N 0.638 115.161 114.554 -0.052 0.000 2.933 237 T HA 0.418 4.727 4.350 -0.067 0.000 0.305 237 T C -1.645 172.992 174.700 -0.106 0.000 1.092 237 T CA -0.623 61.435 62.100 -0.071 0.000 1.008 237 T CB 1.863 70.670 68.868 -0.101 0.000 1.102 237 T HN 0.143 nan 8.240 nan 0.000 0.469 238 L N 2.718 123.900 121.223 -0.068 0.000 2.287 238 L HA 0.620 4.920 4.340 -0.067 0.000 0.287 238 L C -0.134 176.593 176.870 -0.238 0.000 1.022 238 L CA -0.310 54.479 54.840 -0.085 0.000 0.814 238 L CB 1.031 43.148 42.059 0.098 0.000 1.217 238 L HN 0.732 nan 8.230 nan 0.000 0.420 239 E N 4.426 124.394 120.200 -0.387 0.000 2.113 239 E HA 0.677 4.987 4.350 -0.067 0.000 0.273 239 E C -1.184 175.177 176.600 -0.399 0.000 0.924 239 E CA -0.759 55.368 56.400 -0.454 0.000 0.764 239 E CB 1.327 30.764 29.700 -0.440 0.000 1.104 239 E HN 0.815 nan 8.360 nan 0.000 0.406 240 A N 4.957 127.569 122.820 -0.347 0.000 2.301 240 A HA 0.409 4.689 4.320 -0.067 0.000 0.298 240 A C -1.313 176.307 177.584 0.060 0.000 1.185 240 A CA -0.621 51.329 52.037 -0.146 0.000 0.830 240 A CB 0.400 19.428 19.000 0.047 0.000 1.112 240 A HN 0.613 nan 8.150 nan 0.000 0.508 241 W N 2.953 124.176 121.300 -0.128 0.000 2.278 241 W HA 0.464 5.090 4.660 -0.055 0.000 0.317 241 W C -0.785 175.637 176.519 -0.161 0.000 1.030 241 W CA -1.179 56.058 57.345 -0.180 0.000 1.334 241 W CB 0.933 30.231 29.460 -0.269 0.000 1.215 241 W HN 0.344 nan 8.180 nan 0.000 0.405 242 V N 6.446 126.401 119.914 0.069 0.000 2.389 242 V HA 0.182 4.262 4.120 -0.067 0.000 0.264 242 V C 0.399 176.495 176.094 0.003 0.000 1.049 242 V CA -0.524 61.788 62.300 0.021 0.000 0.932 242 V CB 0.492 32.322 31.823 0.012 0.000 1.011 242 V HN 0.140 nan 8.190 nan 0.000 0.475 243 I N 4.931 125.497 120.570 -0.007 0.000 2.301 243 I HA 0.302 4.432 4.170 -0.067 0.000 0.292 243 I C 0.760 176.899 176.117 0.037 0.000 1.046 243 I CA -0.204 61.089 61.300 -0.011 0.000 1.282 243 I CB 0.096 38.077 38.000 -0.032 0.000 1.409 243 I HN 0.590 nan 8.210 nan 0.000 0.484 244 H N 4.225 123.230 119.070 -0.108 0.000 2.732 244 H HA 0.174 4.690 4.556 -0.068 0.000 0.351 244 H C 0.895 176.211 175.328 -0.021 0.000 1.090 244 H CA 0.190 56.204 56.048 -0.058 0.000 1.431 244 H CB 1.611 31.349 29.762 -0.039 0.000 1.447 244 H HN 0.823 nan 8.280 nan 0.000 0.582 245 G N 1.976 110.810 108.800 0.057 0.000 2.728 245 G HA2 0.014 3.934 3.960 -0.067 0.000 0.203 245 G HA3 0.014 3.934 3.960 -0.067 0.000 0.203 245 G C 0.881 175.812 174.900 0.053 0.000 1.073 245 G CA 0.223 45.347 45.100 0.040 0.000 0.778 245 G HN 0.716 nan 8.290 nan 0.000 0.553 246 G N 0.743 109.578 108.800 0.058 0.000 2.255 246 G HA2 0.226 4.145 3.960 -0.067 0.000 0.267 246 G HA3 0.226 4.145 3.960 -0.067 0.000 0.267 246 G C 0.912 175.885 174.900 0.122 0.000 1.177 246 G CA -0.274 44.875 45.100 0.082 0.000 1.027 246 G HN 0.313 nan 8.290 nan 0.000 0.437 247 R N 1.813 122.362 120.500 0.082 0.000 2.132 247 R HA -0.164 4.136 4.340 -0.067 0.000 0.233 247 R C 2.058 178.408 176.300 0.084 0.000 1.125 247 R CA 2.409 58.552 56.100 0.073 0.000 0.914 247 R CB 0.027 30.355 30.300 0.047 0.000 0.845 247 R HN 0.727 nan 8.270 nan 0.000 0.431 248 E N -0.977 119.266 120.200 0.071 0.000 2.329 248 E HA 0.011 4.321 4.350 -0.067 0.000 0.189 248 E C -0.269 176.364 176.600 0.053 0.000 0.997 248 E CA -0.077 56.353 56.400 0.049 0.000 1.062 248 E CB 0.255 29.968 29.700 0.021 0.000 1.260 248 E HN 0.037 nan 8.360 nan 0.000 0.490 249 D N 0.711 121.140 120.400 0.048 0.000 2.359 249 D HA 0.356 4.956 4.640 -0.067 0.000 0.230 249 D C -1.132 175.228 176.300 0.100 0.000 1.118 249 D CA 0.073 54.094 54.000 0.034 0.000 0.844 249 D CB 1.055 41.860 40.800 0.008 0.000 1.059 249 D HN -0.007 nan 8.370 nan 0.000 0.493 250 S N 2.030 117.827 115.700 0.162 0.000 2.656 250 S HA 0.609 5.039 4.470 -0.067 0.000 0.273 250 S C -0.770 174.033 174.600 0.339 0.000 1.168 250 S CA -0.851 57.517 58.200 0.279 0.000 0.817 250 S CB 0.776 64.268 63.200 0.487 0.000 1.146 250 S HN 0.356 nan 8.310 nan 0.000 0.475 251 R N 1.215 121.898 120.500 0.306 0.000 2.652 251 R HA 0.374 4.674 4.340 -0.067 0.000 0.271 251 R C -0.568 175.928 176.300 0.327 0.000 1.129 251 R CA -0.575 55.671 56.100 0.244 0.000 1.200 251 R CB 0.181 30.558 30.300 0.128 0.000 1.146 251 R HN 0.480 nan 8.270 nan 0.000 0.581 252 D N 1.031 121.561 120.400 0.216 0.000 2.416 252 D HA 0.025 4.625 4.640 -0.067 0.000 0.240 252 D C 0.389 176.752 176.300 0.105 0.000 1.250 252 D CA 0.164 54.268 54.000 0.173 0.000 0.967 252 D CB 0.192 41.073 40.800 0.135 0.000 1.059 252 D HN 0.427 nan 8.370 nan 0.000 0.512 253 L N 2.290 123.563 121.223 0.084 0.000 2.551 253 L HA -0.050 4.250 4.340 -0.067 0.000 0.228 253 L C 1.978 178.872 176.870 0.039 0.000 1.153 253 L CA 0.014 54.862 54.840 0.012 0.000 0.851 253 L CB -0.082 41.908 42.059 -0.115 0.000 0.959 253 L HN 0.481 nan 8.230 nan 0.000 0.451 254 c N -0.102 118.533 118.600 0.059 0.000 2.491 254 c HA -0.046 4.484 4.570 -0.067 0.000 0.277 254 c C 2.300 176.446 174.090 0.093 0.000 1.455 254 c CA 0.182 56.563 56.329 0.088 0.000 1.758 254 c CB -0.686 41.870 42.510 0.077 0.000 1.745 254 c HN 0.535 nan 8.230 nan 0.000 0.558 255 Q N 0.403 120.245 119.800 0.070 0.000 2.319 255 Q HA 0.119 4.418 4.340 -0.067 0.000 0.202 255 Q C 0.143 176.172 176.000 0.048 0.000 0.896 255 Q CA 0.235 56.074 55.803 0.059 0.000 0.942 255 Q CB -0.358 28.413 28.738 0.055 0.000 1.083 255 Q HN 0.685 nan 8.270 nan 0.000 0.510 256 D N 1.476 121.904 120.400 0.047 0.000 2.488 256 D HA -0.038 4.561 4.640 -0.067 0.000 0.238 256 D C -1.465 174.860 176.300 0.042 0.000 1.138 256 D CA -1.178 52.846 54.000 0.039 0.000 0.873 256 D CB 1.222 42.046 40.800 0.040 0.000 1.183 256 D HN -0.125 nan 8.370 nan 0.000 0.458 257 P HA -0.238 nan 4.420 nan 0.000 0.218 257 P C 1.259 178.588 177.300 0.048 0.000 1.154 257 P CA 1.971 65.091 63.100 0.034 0.000 0.872 257 P CB -0.173 31.545 31.700 0.030 0.000 0.790 258 T N -3.731 110.871 114.554 0.079 0.000 2.915 258 T HA -0.078 4.232 4.350 -0.067 0.000 0.269 258 T C 1.743 176.531 174.700 0.147 0.000 1.071 258 T CA 0.791 62.985 62.100 0.157 0.000 1.132 258 T CB -0.844 68.135 68.868 0.185 0.000 0.878 258 T HN -0.115 nan 8.240 nan 0.000 0.479 259 I N 0.984 121.599 120.570 0.075 0.000 2.353 259 I HA 0.027 4.157 4.170 -0.067 0.000 0.248 259 I C 2.486 178.525 176.117 -0.131 0.000 1.119 259 I CA 0.988 62.293 61.300 0.009 0.000 1.417 259 I CB -0.782 37.279 38.000 0.102 0.000 1.078 259 I HN 0.221 nan 8.210 nan 0.000 0.421 260 K N 0.814 121.178 120.400 -0.060 0.000 2.097 260 K HA -0.195 4.085 4.320 -0.067 0.000 0.206 260 K C 1.884 178.394 176.600 -0.149 0.000 1.049 260 K CA 1.022 57.255 56.287 -0.091 0.000 0.933 260 K CB -0.370 32.114 32.500 -0.027 0.000 0.717 260 K HN 0.453 nan 8.250 nan 0.000 0.442 261 E N 0.795 120.938 120.200 -0.096 0.000 2.031 261 E HA -0.202 4.108 4.350 -0.067 0.000 0.193 261 E C 2.008 178.453 176.600 -0.259 0.000 0.994 261 E CA 0.940 57.292 56.400 -0.079 0.000 0.800 261 E CB -0.086 29.662 29.700 0.080 0.000 0.752 261 E HN 0.067 nan 8.360 nan 0.000 0.447 262 L N 1.844 122.764 121.223 -0.505 0.000 2.042 262 L HA -0.211 4.089 4.340 -0.067 0.000 0.210 262 L C 2.271 178.605 176.870 -0.893 0.000 1.076 262 L CA 2.291 56.558 54.840 -0.956 0.000 0.749 262 L CB -0.666 40.662 42.059 -1.218 0.000 0.893 262 L HN 0.266 nan 8.230 nan 0.000 0.432 263 E N -1.372 118.229 120.200 -0.999 0.000 2.077 263 E HA -0.248 4.062 4.350 -0.067 0.000 0.193 263 E C 2.243 178.590 176.600 -0.421 0.000 0.989 263 E CA 1.340 57.170 56.400 -0.950 0.000 0.800 263 E CB -0.164 29.170 29.700 -0.610 0.000 0.746 263 E HN 0.579 nan 8.360 nan 0.000 0.452 264 S N -0.058 115.464 115.700 -0.297 0.000 2.356 264 S HA -0.124 4.306 4.470 -0.067 0.000 0.223 264 S C 1.980 176.487 174.600 -0.154 0.000 1.032 264 S CA 1.121 59.222 58.200 -0.165 0.000 1.005 264 S CB -0.229 62.905 63.200 -0.111 0.000 0.867 264 S HN 0.308 nan 8.310 nan 0.000 0.449 265 I N 1.744 122.195 120.570 -0.198 0.000 2.179 265 I HA -0.175 3.955 4.170 -0.067 0.000 0.242 265 I C 2.316 178.335 176.117 -0.164 0.000 1.088 265 I CA 1.587 62.797 61.300 -0.150 0.000 1.357 265 I CB -0.443 37.454 38.000 -0.172 0.000 1.051 265 I HN 0.468 nan 8.210 nan 0.000 0.409 266 I N -1.689 118.740 120.570 -0.236 0.000 2.439 266 I HA -0.142 3.988 4.170 -0.067 0.000 0.251 266 I C 2.436 178.501 176.117 -0.086 0.000 1.139 266 I CA 1.382 62.584 61.300 -0.163 0.000 1.438 266 I CB -0.404 37.511 38.000 -0.141 0.000 1.085 266 I HN -0.036 nan 8.210 nan 0.000 0.427 267 S N 1.409 117.056 115.700 -0.088 0.000 2.368 267 S HA -0.136 4.293 4.470 -0.067 0.000 0.225 267 S C 1.861 176.441 174.600 -0.035 0.000 1.030 267 S CA 1.664 59.840 58.200 -0.040 0.000 0.999 267 S CB -0.370 62.806 63.200 -0.040 0.000 0.844 267 S HN 0.515 nan 8.310 nan 0.000 0.459 268 K N 0.708 121.080 120.400 -0.046 0.000 2.504 268 K HA 0.107 4.387 4.320 -0.067 0.000 0.195 268 K C 1.733 178.321 176.600 -0.021 0.000 1.036 268 K CA 0.404 56.674 56.287 -0.029 0.000 0.984 268 K CB 0.020 32.504 32.500 -0.026 0.000 0.788 268 K HN 0.202 nan 8.250 nan 0.000 0.488 269 R N 0.753 121.235 120.500 -0.029 0.000 2.310 269 R HA 0.077 4.377 4.340 -0.067 0.000 0.202 269 R C -0.239 176.051 176.300 -0.017 0.000 0.933 269 R CA 0.048 56.135 56.100 -0.021 0.000 1.054 269 R CB 0.042 30.320 30.300 -0.036 0.000 0.985 269 R HN 0.179 nan 8.270 nan 0.000 0.489 270 N N 0.497 119.187 118.700 -0.016 0.000 2.783 270 N HA -0.165 4.535 4.740 -0.067 0.000 0.247 270 N C -0.948 174.557 175.510 -0.009 0.000 1.089 270 N CA 1.009 54.053 53.050 -0.010 0.000 0.690 270 N CB -1.463 37.019 38.487 -0.008 0.000 0.991 270 N HN 0.268 nan 8.380 nan 0.000 0.552 271 I N 0.539 121.103 120.570 -0.009 0.000 2.545 271 I HA 0.194 4.324 4.170 -0.067 0.000 0.292 271 I C 0.639 176.768 176.117 0.020 0.000 1.040 271 I CA -0.683 60.616 61.300 -0.003 0.000 1.068 271 I CB 2.007 40.000 38.000 -0.011 0.000 1.251 271 I HN -0.091 nan 8.210 nan 0.000 0.424 272 Q N 3.640 123.454 119.800 0.024 0.000 2.368 272 Q HA 0.412 4.712 4.340 -0.067 0.000 0.237 272 Q C -1.304 174.762 176.000 0.109 0.000 0.987 272 Q CA -0.160 55.671 55.803 0.048 0.000 0.896 272 Q CB 1.692 30.439 28.738 0.015 0.000 1.241 272 Q HN 0.439 nan 8.270 nan 0.000 0.485 273 F N 0.296 120.214 119.950 -0.052 0.000 2.551 273 F HA 0.508 4.991 4.527 -0.073 0.000 0.316 273 F C -0.804 174.971 175.800 -0.041 0.000 1.089 273 F CA -0.457 57.507 58.000 -0.060 0.000 0.915 273 F CB 2.012 40.969 39.000 -0.071 0.000 1.186 273 F HN 0.438 nan 8.300 nan 0.000 0.456 274 S N 4.926 120.101 115.700 -0.876 0.000 2.548 274 S HA 0.797 5.226 4.470 -0.067 0.000 0.286 274 S C -1.664 172.378 174.600 -0.931 0.000 1.098 274 S CA -0.452 57.373 58.200 -0.624 0.000 0.930 274 S CB 1.359 64.368 63.200 -0.319 0.000 1.070 274 S HN 1.009 nan 8.310 nan 0.000 0.480 275 c N 3.448 121.777 118.600 -0.451 0.000 2.783 275 c HA 0.817 5.347 4.570 -0.067 0.000 0.312 275 c C -1.609 172.442 174.090 -0.064 0.000 1.182 275 c CA -0.439 55.734 56.329 -0.259 0.000 1.432 275 c CB 0.864 43.316 42.510 -0.096 0.000 1.933 275 c HN 1.052 nan 8.230 nan 0.000 0.473 276 K N 3.507 123.914 120.400 0.011 0.000 2.464 276 K HA 0.451 4.731 4.320 -0.067 0.000 0.253 276 K C -0.916 175.626 176.600 -0.097 0.000 0.933 276 K CA -0.476 55.790 56.287 -0.035 0.000 0.801 276 K CB 1.512 33.973 32.500 -0.066 0.000 1.271 276 K HN 0.676 nan 8.250 nan 0.000 0.430 277 N N 2.559 121.140 118.700 -0.197 0.000 2.488 277 N HA 0.247 4.947 4.740 -0.067 0.000 0.274 277 N C -0.630 174.586 175.510 -0.490 0.000 1.111 277 N CA 0.044 52.857 53.050 -0.395 0.000 0.974 277 N CB 0.962 38.943 38.487 -0.844 0.000 1.089 277 N HN 0.391 nan 8.380 nan 0.000 0.465 278 I N 3.455 123.769 120.570 -0.426 0.000 2.388 278 I HA 0.109 4.239 4.170 -0.067 0.000 0.281 278 I C 0.417 176.321 176.117 -0.355 0.000 1.046 278 I CA -0.505 60.548 61.300 -0.411 0.000 1.187 278 I CB 0.354 38.029 38.000 -0.541 0.000 1.351 278 I HN 0.505 nan 8.210 nan 0.000 0.472 279 Y N 4.467 124.561 120.300 -0.343 0.000 2.293 279 Y HA -0.001 4.511 4.550 -0.064 0.000 0.291 279 Y C 0.851 176.649 175.900 -0.171 0.000 1.137 279 Y CA 0.937 58.765 58.100 -0.453 0.000 1.202 279 Y CB 0.085 38.314 38.460 -0.385 0.000 0.990 279 Y HN 0.371 nan 8.280 nan 0.000 0.537 280 R N 0.158 120.688 120.500 0.049 0.000 2.545 280 R HA 0.194 4.494 4.340 -0.067 0.000 0.289 280 R C -2.349 173.995 176.300 0.074 0.000 1.327 280 R CA -1.433 54.704 56.100 0.061 0.000 1.040 280 R CB 1.093 31.426 30.300 0.055 0.000 1.176 280 R HN -0.075 nan 8.270 nan 0.000 0.518 281 P HA -0.175 nan 4.420 nan 0.000 0.226 281 P C 0.236 177.639 177.300 0.172 0.000 1.153 281 P CA 1.085 64.265 63.100 0.133 0.000 0.777 281 P CB 0.372 32.123 31.700 0.084 0.000 0.794 282 D N 0.888 121.349 120.400 0.102 0.000 2.117 282 D HA -0.195 4.404 4.640 -0.067 0.000 0.198 282 D C 1.906 178.245 176.300 0.064 0.000 0.982 282 D CA 1.165 55.209 54.000 0.073 0.000 0.828 282 D CB -0.659 40.169 40.800 0.047 0.000 0.967 282 D HN 0.194 nan 8.370 nan 0.000 0.464 283 K N -0.537 119.906 120.400 0.072 0.000 2.031 283 K HA -0.111 4.169 4.320 -0.067 0.000 0.205 283 K C 2.160 178.800 176.600 0.066 0.000 1.049 283 K CA 0.554 56.872 56.287 0.052 0.000 0.939 283 K CB -0.351 32.178 32.500 0.048 0.000 0.717 283 K HN 0.036 nan 8.250 nan 0.000 0.438 284 F N 2.021 121.946 119.950 -0.043 0.000 2.043 284 F HA -0.279 4.206 4.527 -0.071 0.000 0.297 284 F C 1.662 177.450 175.800 -0.019 0.000 1.118 284 F CA 1.699 59.658 58.000 -0.068 0.000 1.202 284 F CB -0.576 38.354 39.000 -0.116 0.000 0.965 284 F HN -0.020 nan 8.300 nan 0.000 0.482 285 L N -0.143 120.979 121.223 -0.168 0.000 2.079 285 L HA -0.251 4.049 4.340 -0.067 0.000 0.210 285 L C 2.553 179.320 176.870 -0.172 0.000 1.081 285 L CA 1.772 56.475 54.840 -0.227 0.000 0.752 285 L CB -0.835 41.214 42.059 -0.017 0.000 0.896 285 L HN 0.315 nan 8.230 nan 0.000 0.433 286 Q N -0.237 119.507 119.800 -0.094 0.000 2.084 286 Q HA -0.192 4.108 4.340 -0.067 0.000 0.202 286 Q C 2.281 178.225 176.000 -0.094 0.000 0.978 286 Q CA 2.129 57.889 55.803 -0.072 0.000 0.844 286 Q CB -0.491 28.226 28.738 -0.035 0.000 0.898 286 Q HN 0.503 nan 8.270 nan 0.000 0.426 287 c N -1.018 117.513 118.600 -0.115 0.000 2.435 287 c HA -0.004 4.526 4.570 -0.067 0.000 0.279 287 c C 2.539 176.540 174.090 -0.148 0.000 1.321 287 c CA 0.594 56.858 56.329 -0.109 0.000 1.752 287 c CB -0.876 41.586 42.510 -0.080 0.000 1.959 287 c HN 0.395 nan 8.230 nan 0.000 0.500 288 V N 1.096 120.860 119.914 -0.250 0.000 2.358 288 V HA -0.196 3.884 4.120 -0.067 0.000 0.246 288 V C 2.363 178.374 176.094 -0.139 0.000 1.047 288 V CA 1.785 63.957 62.300 -0.215 0.000 1.035 288 V CB -0.546 31.102 31.823 -0.291 0.000 0.658 288 V HN 0.573 nan 8.190 nan 0.000 0.452 289 K N 0.167 120.491 120.400 -0.127 0.000 2.155 289 K HA 0.010 4.290 4.320 -0.067 0.000 0.203 289 K C 0.405 176.964 176.600 -0.069 0.000 1.052 289 K CA 0.847 57.079 56.287 -0.091 0.000 0.948 289 K CB 0.043 32.498 32.500 -0.075 0.000 0.728 289 K HN 0.374 nan 8.250 nan 0.000 0.448 290 N N 0.259 118.919 118.700 -0.067 0.000 2.722 290 N HA 0.093 4.793 4.740 -0.067 0.000 0.242 290 N C -2.507 172.976 175.510 -0.046 0.000 1.398 290 N CA -0.765 52.256 53.050 -0.049 0.000 0.755 290 N CB 1.633 40.096 38.487 -0.040 0.000 1.268 290 N HN -0.049 nan 8.380 nan 0.000 0.522 291 P HA -0.033 nan 4.420 nan 0.000 0.237 291 P C 0.596 177.882 177.300 -0.025 0.000 1.178 291 P CA 0.765 63.844 63.100 -0.036 0.000 0.766 291 P CB 0.561 32.243 31.700 -0.030 0.000 0.876 292 E N 0.635 120.820 120.200 -0.023 0.000 2.330 292 E HA 0.023 4.332 4.350 -0.067 0.000 0.210 292 E C -0.267 176.322 176.600 -0.018 0.000 1.256 292 E CA -0.038 56.351 56.400 -0.018 0.000 1.346 292 E CB -1.005 28.685 29.700 -0.017 0.000 1.308 292 E HN 0.039 nan 8.360 nan 0.000 0.441 293 D N -1.340 119.048 120.400 -0.020 0.000 2.278 293 D HA 0.079 4.679 4.640 -0.067 0.000 0.245 293 D C 0.802 177.092 176.300 -0.016 0.000 1.052 293 D CA -0.203 53.785 54.000 -0.019 0.000 0.834 293 D CB 1.837 42.623 40.800 -0.024 0.000 1.194 293 D HN 0.016 nan 8.370 nan 0.000 0.481 294 S N 2.509 118.201 115.700 -0.015 0.000 2.365 294 S HA -0.239 4.191 4.470 -0.067 0.000 0.225 294 S C 1.971 176.562 174.600 -0.014 0.000 1.039 294 S CA 2.459 60.651 58.200 -0.013 0.000 1.033 294 S CB -0.272 62.921 63.200 -0.012 0.000 0.887 294 S HN 0.579 nan 8.310 nan 0.000 0.447 295 S N 0.274 115.966 115.700 -0.014 0.000 2.419 295 S HA -0.053 4.377 4.470 -0.067 0.000 0.235 295 S C 1.227 175.818 174.600 -0.014 0.000 1.019 295 S CA 0.874 59.065 58.200 -0.015 0.000 0.982 295 S CB -1.312 61.880 63.200 -0.013 0.000 0.789 295 S HN 0.673 nan 8.310 nan 0.000 0.490 296 c N 0.000 118.592 118.600 -0.014 0.000 2.653 296 c HA 0.000 4.530 4.570 -0.067 0.000 0.325 296 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 296 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568