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 3cgg_1_A DATA FIRST_RESID 9 DATA SEQUENCE DNNPAHSENY AQRWRNLAAA GNDIYGEARL IDAXAPRGAK ILDAGCGQGR DATA SEQUENCE IGGYLSKQGH DVLGTDLDPI LIDYAKQDFP EARWVVGDLS VDQISETDFD DATA SEQUENCE LIVSAGNVXG FLAEDGREPA LANIHRALGA DGRAVIGFGA GRGWVFGDFL DATA SEQUENCE EVAERVGLEL ENAFESWDLK PFVQGSEFLV AVFTKK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.393 176.300 0.154 0.000 2.045 9 D CA 0.000 54.046 54.000 0.077 0.000 0.868 9 D CB 0.000 40.839 40.800 0.066 0.000 0.688 10 N N 1.142 119.907 118.700 0.109 0.000 2.513 10 N HA 0.499 5.239 4.740 -0.001 0.000 0.268 10 N C -0.295 175.343 175.510 0.215 0.000 1.180 10 N CA 0.618 53.779 53.050 0.184 0.000 0.948 10 N CB 0.747 39.274 38.487 0.067 0.000 1.083 10 N HN 0.764 nan 8.380 nan 0.000 0.455 11 N N 1.280 120.165 118.700 0.308 0.000 2.825 11 N HA 0.435 5.175 4.740 -0.001 0.000 0.253 11 N C -2.693 172.847 175.510 0.051 0.000 1.426 11 N CA -1.159 51.946 53.050 0.093 0.000 0.851 11 N CB 1.241 39.727 38.487 -0.002 0.000 1.470 11 N HN 0.185 nan 8.380 nan 0.000 0.517 12 P HA 0.022 nan 4.420 nan 0.000 0.237 12 P C 0.556 177.851 177.300 -0.008 0.000 1.178 12 P CA 0.716 63.829 63.100 0.021 0.000 0.766 12 P CB -0.073 31.635 31.700 0.013 0.000 0.876 13 A N -0.787 121.975 122.820 -0.096 0.000 2.206 13 A HA -0.088 4.231 4.320 -0.001 0.000 0.211 13 A C 1.560 179.054 177.584 -0.149 0.000 1.158 13 A CA 0.673 52.629 52.037 -0.135 0.000 0.761 13 A CB -1.361 17.525 19.000 -0.189 0.000 0.801 13 A HN 0.282 nan 8.150 nan 0.000 0.473 14 H N -0.041 119.044 119.070 0.024 0.000 2.548 14 H HA 0.099 4.655 4.556 -0.001 0.000 0.265 14 H C 1.177 176.520 175.328 0.024 0.000 0.969 14 H CA 0.274 56.334 56.048 0.021 0.000 1.155 14 H CB 0.309 30.082 29.762 0.018 0.000 1.394 14 H HN 0.573 nan 8.280 nan 0.000 0.570 15 S N 0.421 116.202 115.700 0.135 0.000 2.645 15 S HA 0.173 4.642 4.470 -0.001 0.000 0.266 15 S C 0.078 174.715 174.600 0.062 0.000 1.258 15 S CA -1.031 57.234 58.200 0.108 0.000 0.990 15 S CB 1.621 64.910 63.200 0.148 0.000 0.967 15 S HN 0.240 nan 8.310 nan 0.000 0.556 16 E N 1.432 121.639 120.200 0.011 0.000 2.283 16 E HA 0.277 4.626 4.350 -0.001 0.000 0.278 16 E C 0.110 176.673 176.600 -0.062 0.000 1.027 16 E CA -0.741 55.635 56.400 -0.040 0.000 0.843 16 E CB 0.524 30.169 29.700 -0.093 0.000 1.062 16 E HN 0.699 nan 8.360 nan 0.000 0.401 17 N N 1.523 120.211 118.700 -0.020 0.000 2.322 17 N HA -0.112 4.627 4.740 -0.001 0.000 0.270 17 N C 0.515 176.019 175.510 -0.009 0.000 1.286 17 N CA -0.214 52.844 53.050 0.012 0.000 0.948 17 N CB 0.065 38.579 38.487 0.046 0.000 1.164 17 N HN 0.584 nan 8.380 nan 0.000 0.551 18 Y N -0.565 119.695 120.300 -0.066 0.000 2.128 18 Y HA -0.139 4.410 4.550 -0.001 0.000 0.284 18 Y C 2.393 178.276 175.900 -0.029 0.000 1.154 18 Y CA 2.701 60.760 58.100 -0.068 0.000 1.149 18 Y CB -0.831 37.594 38.460 -0.058 0.000 0.976 18 Y HN 0.613 nan 8.280 nan 0.000 0.505 19 A N 0.251 123.054 122.820 -0.027 0.000 1.883 19 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 19 A C 2.104 179.648 177.584 -0.067 0.000 1.186 19 A CA 2.157 54.133 52.037 -0.102 0.000 0.624 19 A CB -0.873 18.120 19.000 -0.012 0.000 0.822 19 A HN 0.689 nan 8.150 nan 0.000 0.444 20 Q N -0.840 118.933 119.800 -0.045 0.000 2.050 20 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 20 Q C 2.424 178.391 176.000 -0.056 0.000 0.980 20 Q CA 1.436 57.221 55.803 -0.030 0.000 0.840 20 Q CB -0.213 28.509 28.738 -0.027 0.000 0.898 20 Q HN 0.573 nan 8.270 nan 0.000 0.424 21 R N -0.250 120.177 120.500 -0.123 0.000 2.115 21 R HA -0.234 4.106 4.340 -0.001 0.000 0.239 21 R C 1.958 178.187 176.300 -0.118 0.000 1.133 21 R CA 1.968 57.968 56.100 -0.167 0.000 0.935 21 R CB -0.604 29.532 30.300 -0.274 0.000 0.853 21 R HN 0.412 nan 8.270 nan 0.000 0.433 22 W N 1.628 122.715 121.300 -0.354 0.000 2.333 22 W HA -0.244 4.416 4.660 -0.001 0.000 0.316 22 W C 2.593 179.004 176.519 -0.180 0.000 1.215 22 W CA 1.463 58.620 57.345 -0.313 0.000 1.278 22 W CB -0.159 29.021 29.460 -0.466 0.000 1.154 22 W HN -0.043 nan 8.180 nan 0.000 0.486 23 R N 0.778 121.476 120.500 0.331 0.000 2.081 23 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 23 R C 1.610 177.914 176.300 0.006 0.000 1.131 23 R CA 2.089 58.330 56.100 0.235 0.000 0.960 23 R CB -1.239 29.181 30.300 0.199 0.000 0.856 23 R HN 0.239 nan 8.270 nan 0.000 0.436 24 N N 0.624 119.308 118.700 -0.027 0.000 2.166 24 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 24 N C 1.798 177.246 175.510 -0.103 0.000 1.019 24 N CA 0.987 54.002 53.050 -0.058 0.000 0.856 24 N CB -0.734 37.719 38.487 -0.057 0.000 0.993 24 N HN 0.022 nan 8.380 nan 0.000 0.426 25 L N 0.743 121.874 121.223 -0.153 0.000 2.005 25 L HA 0.092 4.431 4.340 -0.001 0.000 0.207 25 L C 2.429 179.172 176.870 -0.212 0.000 1.072 25 L CA 1.619 56.349 54.840 -0.182 0.000 0.744 25 L CB -1.485 40.451 42.059 -0.204 0.000 0.895 25 L HN 0.389 nan 8.230 nan 0.000 0.433 26 A N -1.150 121.469 122.820 -0.336 0.000 1.940 26 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 26 A C 2.469 179.955 177.584 -0.163 0.000 1.176 26 A CA 2.138 53.978 52.037 -0.329 0.000 0.631 26 A CB -0.917 17.739 19.000 -0.572 0.000 0.814 26 A HN 0.786 nan 8.150 nan 0.000 0.446 27 A N -0.636 122.115 122.820 -0.116 0.000 2.016 27 A HA 0.350 4.669 4.320 -0.001 0.000 0.217 27 A C 2.410 179.959 177.584 -0.059 0.000 1.162 27 A CA 1.497 53.498 52.037 -0.061 0.000 0.662 27 A CB -0.756 18.225 19.000 -0.032 0.000 0.812 27 A HN 0.965 nan 8.150 nan 0.000 0.450 28 A N -0.879 121.896 122.820 -0.075 0.000 1.933 28 A HA 0.290 4.609 4.320 -0.001 0.000 0.218 28 A C 2.090 179.634 177.584 -0.065 0.000 1.175 28 A CA 1.619 53.615 52.037 -0.068 0.000 0.628 28 A CB -1.288 17.663 19.000 -0.082 0.000 0.814 28 A HN 1.883 nan 8.150 nan 0.000 0.444 29 G N -0.391 108.365 108.800 -0.074 0.000 2.305 29 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.287 29 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.287 29 G C -0.194 174.670 174.900 -0.061 0.000 1.036 29 G CA 0.352 45.417 45.100 -0.058 0.000 0.887 29 G HN 0.533 nan 8.290 nan 0.000 0.505 30 N N 0.255 118.901 118.700 -0.089 0.000 2.524 30 N HA 0.360 5.100 4.740 -0.001 0.000 0.283 30 N C -0.190 175.242 175.510 -0.130 0.000 1.142 30 N CA -0.511 52.477 53.050 -0.103 0.000 0.984 30 N CB 1.099 39.515 38.487 -0.118 0.000 1.155 30 N HN 0.246 nan 8.380 nan 0.000 0.467 31 D N 1.512 121.845 120.400 -0.113 0.000 2.498 31 D HA 0.076 4.715 4.640 -0.001 0.000 0.229 31 D C 0.892 177.072 176.300 -0.200 0.000 1.188 31 D CA -0.216 53.716 54.000 -0.114 0.000 1.028 31 D CB -0.519 40.236 40.800 -0.075 0.000 1.087 31 D HN 0.552 nan 8.370 nan 0.000 0.510 32 I N -0.889 119.462 120.570 -0.366 0.000 4.018 32 I HA 0.216 4.385 4.170 -0.001 0.000 0.337 32 I C -0.030 175.727 176.117 -0.600 0.000 1.327 32 I CA -0.397 60.597 61.300 -0.510 0.000 1.100 32 I CB -0.006 37.628 38.000 -0.610 0.000 1.025 32 I HN 0.020 nan 8.210 nan 0.000 0.396 33 Y N 1.697 121.856 120.300 -0.235 0.000 2.584 33 Y HA 0.490 5.040 4.550 -0.001 0.000 0.254 33 Y C 2.264 177.904 175.900 -0.433 0.000 1.177 33 Y CA -0.381 57.473 58.100 -0.411 0.000 1.216 33 Y CB 0.103 38.237 38.460 -0.542 0.000 1.172 33 Y HN 0.143 nan 8.280 nan 0.000 0.529 34 G N 0.658 109.334 108.800 -0.207 0.000 2.476 34 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 34 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 34 G C 1.397 176.152 174.900 -0.241 0.000 1.164 34 G CA 1.380 46.375 45.100 -0.176 0.000 0.768 34 G HN 0.357 nan 8.290 nan 0.000 0.560 35 E N 0.657 120.542 120.200 -0.523 0.000 2.072 35 E HA 0.127 4.477 4.350 -0.001 0.000 0.191 35 E C 2.801 179.143 176.600 -0.431 0.000 0.985 35 E CA 1.028 56.894 56.400 -0.889 0.000 0.801 35 E CB -0.360 28.459 29.700 -1.467 0.000 0.750 35 E HN 0.391 nan 8.360 nan 0.000 0.452 36 A N 1.014 123.616 122.820 -0.363 0.000 1.933 36 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 36 A C 2.030 179.503 177.584 -0.185 0.000 1.175 36 A CA 1.314 53.188 52.037 -0.271 0.000 0.628 36 A CB -0.317 18.403 19.000 -0.466 0.000 0.814 36 A HN 0.055 nan 8.150 nan 0.000 0.444 37 R N -1.268 119.097 120.500 -0.225 0.000 2.081 37 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 37 R C 2.105 178.417 176.300 0.021 0.000 1.131 37 R CA 1.434 57.496 56.100 -0.062 0.000 0.960 37 R CB -0.502 29.764 30.300 -0.057 0.000 0.856 37 R HN 0.497 nan 8.270 nan 0.000 0.436 38 L N 1.109 122.355 121.223 0.039 0.000 2.017 38 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 38 L C 1.980 178.904 176.870 0.090 0.000 1.073 38 L CA 1.694 56.590 54.840 0.094 0.000 0.745 38 L CB -0.406 41.800 42.059 0.246 0.000 0.894 38 L HN 0.073 nan 8.230 nan 0.000 0.432 39 I N -0.186 120.441 120.570 0.095 0.000 2.226 39 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 39 I C 2.338 178.470 176.117 0.025 0.000 1.100 39 I CA 1.482 62.820 61.300 0.062 0.000 1.374 39 I CB -1.579 36.442 38.000 0.035 0.000 1.057 39 I HN 0.350 nan 8.210 nan 0.000 0.413 40 D N 0.859 121.301 120.400 0.070 0.000 2.123 40 D HA -0.070 4.569 4.640 -0.001 0.000 0.196 40 D C 1.303 177.669 176.300 0.110 0.000 0.992 40 D CA 1.096 55.180 54.000 0.141 0.000 0.833 40 D CB 0.081 41.030 40.800 0.249 0.000 0.954 40 D HN 0.318 nan 8.370 nan 0.000 0.455 44 P HA 0.386 nan 4.420 nan 0.000 0.273 44 P C -0.638 176.774 177.300 0.186 0.000 1.250 44 P CA -0.371 62.790 63.100 0.102 0.000 0.793 44 P CB 0.406 32.148 31.700 0.071 0.000 1.011 45 R N 0.094 120.672 120.500 0.129 0.000 2.590 45 R HA 0.272 4.612 4.340 -0.001 0.000 0.274 45 R C 1.378 177.734 176.300 0.094 0.000 1.061 45 R CA 0.684 56.836 56.100 0.088 0.000 1.081 45 R CB -1.161 29.147 30.300 0.013 0.000 0.984 45 R HN 0.917 nan 8.270 nan 0.000 0.448 46 G N 0.820 109.651 108.800 0.052 0.000 2.283 46 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.280 46 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.280 46 G C 0.398 175.406 174.900 0.180 0.000 1.029 46 G CA 0.516 45.668 45.100 0.086 0.000 0.840 46 G HN 0.911 nan 8.290 nan 0.000 0.505 47 A N -0.604 122.423 122.820 0.344 0.000 2.448 47 A HA 0.567 4.886 4.320 -0.001 0.000 0.239 47 A C 0.762 178.425 177.584 0.133 0.000 1.080 47 A CA 0.764 52.902 52.037 0.168 0.000 0.779 47 A CB 0.386 19.411 19.000 0.042 0.000 1.026 47 A HN 0.636 nan 8.150 nan 0.000 0.499 48 K N 1.248 121.698 120.400 0.082 0.000 2.234 48 K HA 0.586 4.905 4.320 -0.001 0.000 0.277 48 K C -1.335 175.431 176.600 0.277 0.000 1.038 48 K CA -0.054 56.297 56.287 0.106 0.000 0.888 48 K CB 0.284 32.750 32.500 -0.058 0.000 1.091 48 K HN 0.605 nan 8.250 nan 0.000 0.467 49 I N 4.916 125.668 120.570 0.302 0.000 2.533 49 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 49 I C -1.120 175.011 176.117 0.025 0.000 1.056 49 I CA -1.296 60.108 61.300 0.174 0.000 1.057 49 I CB 1.856 39.854 38.000 -0.004 0.000 1.240 49 I HN 0.441 nan 8.210 nan 0.000 0.423 50 L N 5.729 126.721 121.223 -0.385 0.000 2.272 50 L HA 0.430 4.769 4.340 -0.001 0.000 0.289 50 L C -0.458 176.245 176.870 -0.278 0.000 1.032 50 L CA 0.111 54.556 54.840 -0.658 0.000 0.810 50 L CB 0.935 42.239 42.059 -1.259 0.000 1.205 50 L HN 0.431 nan 8.230 nan 0.000 0.422 51 D N 4.888 125.183 120.400 -0.176 0.000 2.456 51 D HA 0.404 5.043 4.640 -0.001 0.000 0.219 51 D C -0.581 175.709 176.300 -0.017 0.000 1.126 51 D CA -0.126 53.845 54.000 -0.049 0.000 0.890 51 D CB 1.055 41.870 40.800 0.026 0.000 1.025 51 D HN 0.673 nan 8.370 nan 0.000 0.511 52 A N 2.444 125.255 122.820 -0.015 0.000 2.309 52 A HA 0.591 4.910 4.320 -0.001 0.000 0.290 52 A C 1.113 178.733 177.584 0.060 0.000 1.206 52 A CA 0.010 52.051 52.037 0.008 0.000 0.850 52 A CB 0.245 19.248 19.000 0.005 0.000 1.118 52 A HN 0.898 nan 8.150 nan 0.000 0.523 53 G N 1.315 110.155 108.800 0.067 0.000 2.351 53 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.297 53 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.297 53 G C 0.762 175.714 174.900 0.086 0.000 1.054 53 G CA 0.499 45.644 45.100 0.075 0.000 1.123 53 G HN 2.097 nan 8.290 nan 0.000 0.512 54 C N -0.532 118.837 119.300 0.115 0.000 2.562 54 C HA 0.563 5.022 4.460 -0.001 0.000 0.266 54 C C 2.533 177.592 174.990 0.114 0.000 1.382 54 C CA 0.310 59.420 59.018 0.153 0.000 1.742 54 C CB -1.194 26.735 27.740 0.314 0.000 1.812 54 C HN 2.427 nan 8.230 nan 0.000 0.559 55 G N 2.080 110.926 108.800 0.077 0.000 2.611 55 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.301 55 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.301 55 G C 0.557 175.477 174.900 0.033 0.000 1.233 55 G CA 0.892 46.017 45.100 0.042 0.000 0.993 55 G HN 1.034 nan 8.290 nan 0.000 0.553 56 Q N 1.335 121.160 119.800 0.042 0.000 2.247 56 Q HA 0.429 4.768 4.340 -0.001 0.000 0.205 56 Q C 1.422 177.420 176.000 -0.002 0.000 0.896 56 Q CA 0.997 56.823 55.803 0.039 0.000 0.950 56 Q CB 0.136 28.975 28.738 0.169 0.000 1.054 56 Q HN 2.579 nan 8.270 nan 0.000 0.482 57 G N 2.142 110.921 108.800 -0.034 0.000 2.131 57 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.223 57 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.223 57 G C 0.676 175.521 174.900 -0.092 0.000 0.990 57 G CA 0.234 45.265 45.100 -0.115 0.000 0.671 57 G HN 0.480 nan 8.290 nan 0.000 0.521 58 R N -0.034 120.486 120.500 0.033 0.000 2.083 58 R HA -0.040 4.299 4.340 -0.001 0.000 0.237 58 R C 2.325 178.671 176.300 0.077 0.000 1.137 58 R CA 2.160 58.303 56.100 0.072 0.000 0.951 58 R CB -0.312 30.004 30.300 0.026 0.000 0.851 58 R HN 0.481 nan 8.270 nan 0.000 0.434 59 I N 0.739 121.330 120.570 0.035 0.000 2.141 59 I HA -0.067 4.102 4.170 -0.001 0.000 0.236 59 I C 2.668 178.822 176.117 0.062 0.000 1.071 59 I CA 1.811 63.126 61.300 0.026 0.000 1.345 59 I CB -0.758 37.212 38.000 -0.050 0.000 1.066 59 I HN 0.402 nan 8.210 nan 0.000 0.406 60 G N 0.044 108.896 108.800 0.087 0.000 2.442 60 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 60 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 60 G C 1.788 176.711 174.900 0.038 0.000 1.141 60 G CA 0.902 46.051 45.100 0.081 0.000 0.763 60 G HN 0.529 nan 8.290 nan 0.000 0.554 61 G N -0.120 108.587 108.800 -0.155 0.000 2.421 61 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.216 61 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.216 61 G C 1.619 176.358 174.900 -0.269 0.000 1.171 61 G CA 1.140 45.774 45.100 -0.776 0.000 0.775 61 G HN 0.444 nan 8.290 nan 0.000 0.543 62 Y N 1.173 121.319 120.300 -0.257 0.000 2.128 62 Y HA -0.103 4.447 4.550 -0.001 0.000 0.284 62 Y C 2.606 178.462 175.900 -0.073 0.000 1.154 62 Y CA 1.629 59.623 58.100 -0.176 0.000 1.149 62 Y CB -0.298 38.028 38.460 -0.223 0.000 0.976 62 Y HN 0.118 nan 8.280 nan 0.000 0.505 63 L N -0.925 120.432 121.223 0.223 0.000 2.083 63 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 63 L C 2.812 179.769 176.870 0.146 0.000 1.083 63 L CA 1.632 56.615 54.840 0.238 0.000 0.752 63 L CB -0.784 41.397 42.059 0.203 0.000 0.899 63 L HN 0.224 nan 8.230 nan 0.000 0.433 64 S N -0.210 115.531 115.700 0.069 0.000 2.402 64 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 64 S C 1.924 176.529 174.600 0.008 0.000 1.021 64 S CA 1.123 59.358 58.200 0.057 0.000 0.974 64 S CB -0.032 63.222 63.200 0.090 0.000 0.800 64 S HN 0.348 nan 8.310 nan 0.000 0.484 65 K N 0.259 120.635 120.400 -0.040 0.000 2.365 65 K HA 0.052 4.371 4.320 -0.001 0.000 0.199 65 K C 1.468 177.955 176.600 -0.189 0.000 1.045 65 K CA 0.639 56.865 56.287 -0.102 0.000 0.962 65 K CB 0.012 32.426 32.500 -0.144 0.000 0.759 65 K HN 0.365 nan 8.250 nan 0.000 0.469 66 Q N -0.491 119.176 119.800 -0.220 0.000 2.365 66 Q HA 0.086 4.425 4.340 -0.001 0.000 0.203 66 Q C 0.994 176.775 176.000 -0.366 0.000 0.929 66 Q CA 0.603 56.248 55.803 -0.264 0.000 0.948 66 Q CB 0.905 29.526 28.738 -0.195 0.000 1.043 66 Q HN 0.493 nan 8.270 nan 0.000 0.505 67 G N 0.692 109.333 108.800 -0.264 0.000 2.157 67 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.239 67 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.239 67 G C 0.024 174.781 174.900 -0.238 0.000 0.982 67 G CA -0.251 44.711 45.100 -0.231 0.000 0.650 67 G HN 0.391 nan 8.290 nan 0.000 0.527 68 H N 0.415 119.481 119.070 -0.007 0.000 2.547 68 H HA 0.444 4.999 4.556 -0.001 0.000 0.362 68 H C -0.343 174.985 175.328 -0.001 0.000 1.181 68 H CA 0.123 56.174 56.048 0.004 0.000 1.376 68 H CB 1.280 31.052 29.762 0.016 0.000 1.488 68 H HN 0.215 nan 8.280 nan 0.000 0.583 69 D N 1.905 122.391 120.400 0.143 0.000 2.411 69 D HA 0.191 4.831 4.640 -0.001 0.000 0.225 69 D C -0.905 175.435 176.300 0.066 0.000 1.156 69 D CA -0.341 53.699 54.000 0.066 0.000 0.874 69 D CB 0.046 40.868 40.800 0.036 0.000 1.034 69 D HN 0.078 nan 8.370 nan 0.000 0.502 70 V N 4.606 124.518 119.914 -0.004 0.000 2.435 70 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 70 V C -0.167 175.800 176.094 -0.212 0.000 1.030 70 V CA -0.945 61.304 62.300 -0.084 0.000 0.881 70 V CB 1.530 33.264 31.823 -0.149 0.000 0.983 70 V HN 0.474 nan 8.190 nan 0.000 0.445 71 L N 4.594 125.729 121.223 -0.147 0.000 2.333 71 L HA 0.919 5.259 4.340 -0.001 0.000 0.280 71 L C 0.244 176.919 176.870 -0.326 0.000 1.004 71 L CA 0.201 54.900 54.840 -0.237 0.000 0.820 71 L CB 1.567 43.653 42.059 0.045 0.000 1.247 71 L HN 0.688 nan 8.230 nan 0.000 0.416 72 G N 1.898 110.430 108.800 -0.446 0.000 2.415 72 G HA2 0.553 4.512 3.960 -0.001 0.000 0.327 72 G HA3 0.553 4.512 3.960 -0.001 0.000 0.327 72 G C -1.140 173.852 174.900 0.153 0.000 1.182 72 G CA -0.374 44.688 45.100 -0.063 0.000 0.924 72 G HN 0.601 nan 8.290 nan 0.000 0.470 73 T N 0.863 115.489 114.554 0.121 0.000 2.861 73 T HA 0.597 4.946 4.350 -0.001 0.000 0.287 73 T C -1.597 173.173 174.700 0.116 0.000 1.003 73 T CA -0.634 61.535 62.100 0.116 0.000 0.977 73 T CB 1.745 70.643 68.868 0.050 0.000 0.996 73 T HN 0.549 nan 8.240 nan 0.000 0.448 74 D N 2.832 123.297 120.400 0.107 0.000 2.623 74 D HA 0.185 4.824 4.640 -0.001 0.000 0.241 74 D C 0.723 177.050 176.300 0.044 0.000 1.241 74 D CA -0.523 53.520 54.000 0.071 0.000 0.788 74 D CB 1.758 42.601 40.800 0.071 0.000 1.413 74 D HN 0.479 nan 8.370 nan 0.000 0.429 75 L N 0.031 121.266 121.223 0.019 0.000 2.492 75 L HA 0.362 4.702 4.340 -0.001 0.000 0.223 75 L C 0.629 177.491 176.870 -0.013 0.000 1.132 75 L CA 0.626 55.470 54.840 0.006 0.000 0.850 75 L CB -0.323 41.736 42.059 0.000 0.000 0.966 75 L HN 0.127 nan 8.230 nan 0.000 0.454 76 D N 1.723 122.107 120.400 -0.027 0.000 2.347 76 D HA 0.207 4.846 4.640 -0.001 0.000 0.235 76 D C -1.637 174.627 176.300 -0.060 0.000 1.149 76 D CA -2.269 51.698 54.000 -0.054 0.000 0.850 76 D CB 1.746 42.501 40.800 -0.075 0.000 1.061 76 D HN 0.030 nan 8.370 nan 0.000 0.487 77 P HA -0.062 nan 4.420 nan 0.000 0.221 77 P C 1.802 179.022 177.300 -0.133 0.000 1.150 77 P CA 0.542 63.602 63.100 -0.067 0.000 0.800 77 P CB 0.655 32.326 31.700 -0.048 0.000 0.787 78 I N -0.698 119.754 120.570 -0.197 0.000 2.315 78 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 78 I C 2.528 178.291 176.117 -0.590 0.000 1.117 78 I CA 1.090 62.162 61.300 -0.380 0.000 1.404 78 I CB -0.458 37.327 38.000 -0.358 0.000 1.071 78 I HN -0.139 nan 8.210 nan 0.000 0.419 79 L N 0.048 121.061 121.223 -0.349 0.000 2.109 79 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 79 L C 2.481 179.263 176.870 -0.147 0.000 1.086 79 L CA 0.728 55.427 54.840 -0.235 0.000 0.760 79 L CB -0.343 41.667 42.059 -0.083 0.000 0.910 79 L HN 0.212 nan 8.230 nan 0.000 0.437 80 I N 0.154 120.659 120.570 -0.109 0.000 2.394 80 I HA -0.270 3.900 4.170 -0.001 0.000 0.251 80 I C 2.010 178.079 176.117 -0.080 0.000 1.136 80 I CA 1.504 62.773 61.300 -0.051 0.000 1.425 80 I CB -0.885 37.144 38.000 0.049 0.000 1.079 80 I HN 0.266 nan 8.210 nan 0.000 0.425 81 D N 0.030 120.364 120.400 -0.110 0.000 2.117 81 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 81 D C 2.159 178.469 176.300 0.016 0.000 0.987 81 D CA 1.261 55.220 54.000 -0.068 0.000 0.829 81 D CB 0.014 40.746 40.800 -0.113 0.000 0.961 81 D HN 0.174 nan 8.370 nan 0.000 0.460 82 Y N 0.754 121.009 120.300 -0.074 0.000 2.145 82 Y HA -0.065 4.484 4.550 -0.001 0.000 0.286 82 Y C 2.425 178.223 175.900 -0.171 0.000 1.145 82 Y CA 0.709 58.760 58.100 -0.082 0.000 1.148 82 Y CB -1.301 37.123 38.460 -0.060 0.000 0.981 82 Y HN -0.036 nan 8.280 nan 0.000 0.507 83 A N 0.257 122.993 122.820 -0.140 0.000 1.892 83 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 83 A C 2.287 179.524 177.584 -0.577 0.000 1.188 83 A CA 2.184 53.882 52.037 -0.566 0.000 0.631 83 A CB -0.659 17.548 19.000 -1.321 0.000 0.822 83 A HN 0.442 nan 8.150 nan 0.000 0.447 84 K N -0.673 119.530 120.400 -0.328 0.000 2.097 84 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 84 K C 2.331 178.948 176.600 0.029 0.000 1.049 84 K CA 1.658 57.936 56.287 -0.016 0.000 0.933 84 K CB -0.179 32.375 32.500 0.090 0.000 0.717 84 K HN 0.659 nan 8.250 nan 0.000 0.442 85 Q N 0.397 120.197 119.800 -0.001 0.000 2.083 85 Q HA -0.128 4.212 4.340 -0.001 0.000 0.198 85 Q C 1.274 177.280 176.000 0.011 0.000 0.969 85 Q CA 1.215 57.018 55.803 0.000 0.000 0.838 85 Q CB 0.132 28.914 28.738 0.072 0.000 0.900 85 Q HN 0.271 nan 8.270 nan 0.000 0.436 86 D N -0.636 119.694 120.400 -0.116 0.000 2.271 86 D HA -0.004 4.636 4.640 -0.001 0.000 0.206 86 D C -0.273 175.630 176.300 -0.663 0.000 0.967 86 D CA 0.782 54.531 54.000 -0.419 0.000 0.867 86 D CB 0.368 40.646 40.800 -0.869 0.000 0.960 86 D HN 0.113 nan 8.370 nan 0.000 0.509 87 F N 0.368 120.421 119.950 0.172 0.000 2.622 87 F HA 0.278 4.804 4.527 -0.001 0.000 0.338 87 F C -1.827 174.219 175.800 0.409 0.000 1.334 87 F CA -1.999 56.188 58.000 0.311 0.000 1.179 87 F CB 1.655 40.932 39.000 0.462 0.000 1.471 87 F HN -0.191 nan 8.300 nan 0.000 0.576 88 P HA -0.058 nan 4.420 nan 0.000 0.233 88 P C 1.091 178.540 177.300 0.248 0.000 1.167 88 P CA 0.957 64.226 63.100 0.282 0.000 0.770 88 P CB 0.533 32.322 31.700 0.149 0.000 0.837 89 E N 0.019 120.369 120.200 0.251 0.000 2.274 89 E HA 0.081 4.430 4.350 -0.001 0.000 0.194 89 E C 1.120 177.804 176.600 0.140 0.000 0.996 89 E CA 0.283 56.784 56.400 0.168 0.000 0.840 89 E CB -0.432 29.354 29.700 0.142 0.000 0.772 89 E HN 0.237 nan 8.360 nan 0.000 0.491 90 A N 0.061 123.009 122.820 0.212 0.000 2.247 90 A HA 0.686 5.005 4.320 -0.001 0.000 0.313 90 A C -0.315 177.148 177.584 -0.202 0.000 1.109 90 A CA -0.479 51.532 52.037 -0.043 0.000 0.890 90 A CB 0.781 19.703 19.000 -0.130 0.000 1.239 90 A HN 0.033 nan 8.150 nan 0.000 0.506 91 R N -1.342 118.826 120.500 -0.553 0.000 2.670 91 R HA 0.532 4.871 4.340 -0.001 0.000 0.289 91 R C -2.007 173.874 176.300 -0.699 0.000 0.965 91 R CA -0.132 55.735 56.100 -0.389 0.000 0.899 91 R CB 1.697 31.902 30.300 -0.158 0.000 1.173 91 R HN 0.736 nan 8.270 nan 0.000 0.456 92 W N 1.341 122.697 121.300 0.092 0.000 3.022 92 W HA 0.606 5.265 4.660 -0.002 0.000 0.335 92 W C -1.058 175.501 176.519 0.066 0.000 1.133 92 W CA -0.835 56.561 57.345 0.085 0.000 1.219 92 W CB 1.956 31.479 29.460 0.105 0.000 1.409 92 W HN 0.203 nan 8.180 nan 0.000 0.507 93 V N 3.031 123.108 119.914 0.273 0.000 2.932 93 V HA 0.632 4.751 4.120 -0.001 0.000 0.307 93 V C -1.364 174.813 176.094 0.139 0.000 1.147 93 V CA -1.010 61.388 62.300 0.164 0.000 0.951 93 V CB 2.273 34.161 31.823 0.108 0.000 1.031 93 V HN 0.322 nan 8.190 nan 0.000 0.426 94 V N 5.612 125.585 119.914 0.097 0.000 2.498 94 V HA 0.912 5.032 4.120 -0.001 0.000 0.279 94 V C 0.764 176.891 176.094 0.055 0.000 1.048 94 V CA 0.874 63.213 62.300 0.066 0.000 0.967 94 V CB 0.746 32.593 31.823 0.041 0.000 0.988 94 V HN 1.281 nan 8.190 nan 0.000 0.473 95 G N 3.076 111.905 108.800 0.048 0.000 2.519 95 G HA2 0.444 4.403 3.960 -0.001 0.000 0.292 95 G HA3 0.444 4.403 3.960 -0.001 0.000 0.292 95 G C -2.120 172.800 174.900 0.034 0.000 1.507 95 G CA -0.573 44.551 45.100 0.039 0.000 0.806 95 G HN 0.531 nan 8.290 nan 0.000 0.523 96 D N 1.034 121.451 120.400 0.029 0.000 2.414 96 D HA 0.336 4.975 4.640 -0.001 0.000 0.232 96 D C 1.137 177.454 176.300 0.029 0.000 1.070 96 D CA -0.718 53.298 54.000 0.027 0.000 0.839 96 D CB 1.731 42.544 40.800 0.020 0.000 1.079 96 D HN 0.055 nan 8.370 nan 0.000 0.521 97 L N 3.366 124.610 121.223 0.035 0.000 2.265 97 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 97 L C 2.369 179.260 176.870 0.035 0.000 1.117 97 L CA 1.499 56.361 54.840 0.038 0.000 0.782 97 L CB -0.908 41.179 42.059 0.046 0.000 0.914 97 L HN 0.550 nan 8.230 nan 0.000 0.441 98 S N -1.957 113.760 115.700 0.028 0.000 2.461 98 S HA -0.050 4.419 4.470 -0.001 0.000 0.228 98 S C 1.535 176.143 174.600 0.013 0.000 1.005 98 S CA 0.940 59.151 58.200 0.017 0.000 0.942 98 S CB -0.281 62.921 63.200 0.004 0.000 0.776 98 S HN 0.290 nan 8.310 nan 0.000 0.514 99 V N -2.913 117.010 119.914 0.016 0.000 3.473 99 V HA 0.401 4.520 4.120 -0.001 0.000 0.253 99 V C -0.565 175.540 176.094 0.018 0.000 1.340 99 V CA -0.206 62.102 62.300 0.014 0.000 1.103 99 V CB -0.209 31.620 31.823 0.010 0.000 0.881 99 V HN 0.141 nan 8.190 nan 0.000 0.451 100 D N 2.590 123.004 120.400 0.023 0.000 2.373 100 D HA 0.289 4.928 4.640 -0.001 0.000 0.227 100 D C -0.232 176.087 176.300 0.032 0.000 1.091 100 D CA 0.105 54.121 54.000 0.027 0.000 0.840 100 D CB 1.750 42.567 40.800 0.029 0.000 1.060 100 D HN 0.522 nan 8.370 nan 0.000 0.502 101 Q N 2.286 122.106 119.800 0.032 0.000 2.315 101 Q HA 0.070 4.409 4.340 -0.001 0.000 0.289 101 Q C -0.177 175.851 176.000 0.047 0.000 1.044 101 Q CA -0.064 55.763 55.803 0.039 0.000 0.920 101 Q CB 0.627 29.387 28.738 0.037 0.000 1.214 101 Q HN 0.464 nan 8.270 nan 0.000 0.392 102 I N 3.762 124.365 120.570 0.056 0.000 2.436 102 I HA -0.072 4.097 4.170 -0.001 0.000 0.289 102 I C 1.303 177.470 176.117 0.083 0.000 1.083 102 I CA 0.069 61.413 61.300 0.074 0.000 1.372 102 I CB 0.951 38.999 38.000 0.081 0.000 1.408 102 I HN 0.778 nan 8.210 nan 0.000 0.516 103 S N 3.255 119.002 115.700 0.077 0.000 2.470 103 S HA -0.014 4.456 4.470 -0.001 0.000 0.225 103 S C 0.688 175.327 174.600 0.066 0.000 1.006 103 S CA -0.144 58.093 58.200 0.061 0.000 0.934 103 S CB -0.068 63.158 63.200 0.044 0.000 0.778 103 S HN 0.723 nan 8.310 nan 0.000 0.517 104 E N 0.644 120.908 120.200 0.107 0.000 2.349 104 E HA 0.456 4.806 4.350 -0.001 0.000 0.265 104 E C -0.286 176.381 176.600 0.113 0.000 1.064 104 E CA -0.234 56.214 56.400 0.078 0.000 0.886 104 E CB 1.137 30.902 29.700 0.107 0.000 1.036 104 E HN 0.221 nan 8.360 nan 0.000 0.413 105 T N 1.290 115.797 114.554 -0.078 0.000 2.618 105 T HA 0.212 4.561 4.350 -0.001 0.000 0.286 105 T C -1.212 173.326 174.700 -0.270 0.000 1.027 105 T CA 0.032 62.103 62.100 -0.048 0.000 1.063 105 T CB 0.646 69.510 68.868 -0.006 0.000 1.440 105 T HN 0.643 nan 8.240 nan 0.000 0.505 106 D N 0.092 120.417 120.400 -0.124 0.000 2.870 106 D HA -0.129 4.511 4.640 -0.001 0.000 0.228 106 D C -0.757 175.423 176.300 -0.199 0.000 1.147 106 D CA 0.692 54.607 54.000 -0.142 0.000 0.757 106 D CB -1.651 39.055 40.800 -0.156 0.000 1.091 106 D HN 0.364 nan 8.370 nan 0.000 0.429 107 F N 1.110 121.047 119.950 -0.021 0.000 2.495 107 F HA 0.089 4.615 4.527 -0.001 0.000 0.365 107 F C 2.002 177.794 175.800 -0.013 0.000 1.090 107 F CA -0.193 57.797 58.000 -0.017 0.000 1.235 107 F CB 0.572 39.563 39.000 -0.014 0.000 1.119 107 F HN -0.218 nan 8.300 nan 0.000 0.562 108 D N 2.506 123.000 120.400 0.157 0.000 2.117 108 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 108 D C 0.398 176.758 176.300 0.100 0.000 0.982 108 D CA 1.521 55.578 54.000 0.094 0.000 0.828 108 D CB 0.188 41.024 40.800 0.060 0.000 0.967 108 D HN 0.256 nan 8.370 nan 0.000 0.464 109 L N 0.437 121.730 121.223 0.116 0.000 2.401 109 L HA 0.467 4.806 4.340 -0.001 0.000 0.266 109 L C -0.648 176.254 176.870 0.053 0.000 0.991 109 L CA -0.556 54.330 54.840 0.077 0.000 0.818 109 L CB 3.006 45.082 42.059 0.028 0.000 1.321 109 L HN -0.241 nan 8.230 nan 0.000 0.413 110 I N 2.962 123.555 120.570 0.038 0.000 2.447 110 I HA 0.435 4.605 4.170 -0.001 0.000 0.287 110 I C -0.880 175.272 176.117 0.058 0.000 1.023 110 I CA -0.821 60.462 61.300 -0.028 0.000 1.083 110 I CB 2.323 40.294 38.000 -0.049 0.000 1.245 110 I HN 0.210 nan 8.210 nan 0.000 0.434 111 V N 5.568 125.510 119.914 0.047 0.000 2.459 111 V HA 0.520 4.639 4.120 -0.001 0.000 0.295 111 V C -0.363 175.815 176.094 0.141 0.000 1.029 111 V CA -0.052 62.331 62.300 0.139 0.000 0.874 111 V CB 2.017 33.907 31.823 0.113 0.000 0.985 111 V HN 0.769 nan 8.190 nan 0.000 0.438 112 S N 5.191 121.033 115.700 0.237 0.000 2.566 112 S HA 0.744 5.214 4.470 -0.001 0.000 0.324 112 S C 0.404 175.202 174.600 0.330 0.000 1.081 112 S CA 0.156 58.495 58.200 0.230 0.000 1.105 112 S CB 1.312 64.650 63.200 0.230 0.000 0.981 112 S HN 1.323 nan 8.310 nan 0.000 0.464 113 A N 3.815 126.766 122.820 0.219 0.000 2.508 113 A HA 0.495 4.815 4.320 -0.001 0.000 0.250 113 A C 1.724 179.417 177.584 0.182 0.000 1.208 113 A CA 0.395 52.556 52.037 0.207 0.000 0.960 113 A CB -0.410 18.497 19.000 -0.155 0.000 1.099 113 A HN 0.920 nan 8.150 nan 0.000 0.542 114 G N 0.789 109.687 108.800 0.163 0.000 2.469 114 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 114 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 114 G C 0.840 175.850 174.900 0.184 0.000 1.136 114 G CA 1.121 46.304 45.100 0.138 0.000 0.759 114 G HN 0.705 nan 8.290 nan 0.000 0.562 115 N N -1.123 117.724 118.700 0.245 0.000 2.740 115 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 115 N C -0.017 175.633 175.510 0.232 0.000 1.062 115 N CA 0.886 54.106 53.050 0.283 0.000 0.704 115 N CB -1.392 37.312 38.487 0.362 0.000 0.968 115 N HN 0.803 nan 8.380 nan 0.000 0.547 119 F N 0.638 120.565 119.950 -0.039 0.000 2.743 119 F HA 0.468 4.995 4.527 -0.001 0.000 0.297 119 F C 0.980 176.744 175.800 -0.060 0.000 1.131 119 F CA -0.173 57.805 58.000 -0.037 0.000 1.426 119 F CB 0.481 39.473 39.000 -0.013 0.000 1.116 119 F HN 0.078 nan 8.300 nan 0.000 0.583 120 L N 1.242 122.493 121.223 0.047 0.000 2.315 120 L HA 0.518 4.857 4.340 -0.001 0.000 0.283 120 L C 0.439 177.222 176.870 -0.145 0.000 1.089 120 L CA -0.851 53.959 54.840 -0.049 0.000 0.833 120 L CB -0.273 41.730 42.059 -0.093 0.000 1.170 120 L HN 0.028 nan 8.230 nan 0.000 0.442 121 A N 3.879 126.635 122.820 -0.106 0.000 2.483 121 A HA 0.134 4.453 4.320 -0.001 0.000 0.238 121 A C 1.236 178.707 177.584 -0.188 0.000 1.070 121 A CA 0.207 52.169 52.037 -0.125 0.000 0.770 121 A CB 0.127 19.083 19.000 -0.074 0.000 1.008 121 A HN 0.882 nan 8.150 nan 0.000 0.497 122 E N 1.205 121.289 120.200 -0.193 0.000 2.086 122 E HA -0.262 4.087 4.350 -0.001 0.000 0.200 122 E C 1.284 177.786 176.600 -0.163 0.000 1.012 122 E CA 2.443 58.712 56.400 -0.218 0.000 0.812 122 E CB -0.199 29.406 29.700 -0.157 0.000 0.743 122 E HN 0.839 nan 8.360 nan 0.000 0.453 123 D N -1.337 118.998 120.400 -0.107 0.000 2.350 123 D HA -0.040 4.599 4.640 -0.001 0.000 0.216 123 D C 1.706 177.966 176.300 -0.066 0.000 0.968 123 D CA 1.101 55.058 54.000 -0.073 0.000 0.894 123 D CB -0.699 40.071 40.800 -0.050 0.000 0.909 123 D HN 0.271 nan 8.370 nan 0.000 0.520 124 G N -0.365 108.384 108.800 -0.085 0.000 2.880 124 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.209 124 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.209 124 G C 1.659 176.520 174.900 -0.065 0.000 1.157 124 G CA -0.284 44.778 45.100 -0.062 0.000 0.779 124 G HN 0.168 nan 8.290 nan 0.000 0.539 125 R N 0.199 120.624 120.500 -0.125 0.000 2.057 125 R HA 0.021 4.361 4.340 -0.001 0.000 0.229 125 R C 2.295 178.640 176.300 0.075 0.000 1.136 125 R CA 1.298 57.330 56.100 -0.114 0.000 0.952 125 R CB -0.262 29.788 30.300 -0.418 0.000 0.848 125 R HN 0.420 nan 8.270 nan 0.000 0.430 126 E N 0.506 120.730 120.200 0.039 0.000 2.031 126 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 126 E C -0.837 175.775 176.600 0.020 0.000 0.994 126 E CA 1.145 57.567 56.400 0.037 0.000 0.800 126 E CB -0.504 29.201 29.700 0.009 0.000 0.752 126 E HN 0.144 nan 8.360 nan 0.000 0.447 127 P HA -0.162 nan 4.420 nan 0.000 0.215 127 P C 1.056 178.374 177.300 0.031 0.000 1.153 127 P CA 2.045 65.154 63.100 0.014 0.000 0.853 127 P CB -0.164 31.540 31.700 0.007 0.000 0.788 128 A N -0.342 122.505 122.820 0.044 0.000 1.892 128 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 128 A C 2.272 179.902 177.584 0.076 0.000 1.188 128 A CA 1.770 53.848 52.037 0.068 0.000 0.631 128 A CB -1.693 17.363 19.000 0.094 0.000 0.822 128 A HN 0.131 nan 8.150 nan 0.000 0.447 129 L N -1.118 120.152 121.223 0.080 0.000 2.109 129 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 129 L C 3.065 179.940 176.870 0.008 0.000 1.086 129 L CA 0.849 55.704 54.840 0.025 0.000 0.760 129 L CB -0.579 41.454 42.059 -0.043 0.000 0.910 129 L HN 0.443 nan 8.230 nan 0.000 0.437 130 A N 0.216 123.040 122.820 0.006 0.000 1.972 130 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 130 A C 2.091 179.724 177.584 0.082 0.000 1.169 130 A CA 1.958 54.007 52.037 0.020 0.000 0.635 130 A CB -0.586 18.412 19.000 -0.004 0.000 0.810 130 A HN 0.413 nan 8.150 nan 0.000 0.446 131 N N 0.196 118.933 118.700 0.062 0.000 2.142 131 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 131 N C 1.537 177.088 175.510 0.069 0.000 1.023 131 N CA 1.360 54.448 53.050 0.064 0.000 0.852 131 N CB -0.279 38.238 38.487 0.050 0.000 0.998 131 N HN 0.334 nan 8.380 nan 0.000 0.424 132 I N 1.174 121.781 120.570 0.062 0.000 2.163 132 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 132 I C 2.354 178.509 176.117 0.064 0.000 1.085 132 I CA 1.311 62.640 61.300 0.048 0.000 1.347 132 I CB -1.642 36.382 38.000 0.039 0.000 1.044 132 I HN 0.416 nan 8.210 nan 0.000 0.408 133 H N 1.644 120.704 119.070 -0.017 0.000 2.319 133 H HA -0.215 4.340 4.556 -0.001 0.000 0.297 133 H C 2.435 177.776 175.328 0.021 0.000 1.097 133 H CA 2.228 58.268 56.048 -0.013 0.000 1.285 133 H CB 0.001 29.736 29.762 -0.045 0.000 1.368 133 H HN 0.214 nan 8.280 nan 0.000 0.495 134 R N 0.164 120.708 120.500 0.072 0.000 2.096 134 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 134 R C 2.378 178.690 176.300 0.021 0.000 1.127 134 R CA 1.112 57.232 56.100 0.034 0.000 0.968 134 R CB -0.196 30.157 30.300 0.090 0.000 0.861 134 R HN 0.346 nan 8.270 nan 0.000 0.440 135 A N 0.577 123.441 122.820 0.073 0.000 2.119 135 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 135 A C 0.669 178.392 177.584 0.231 0.000 1.152 135 A CA 0.090 52.240 52.037 0.189 0.000 0.708 135 A CB -0.098 19.025 19.000 0.205 0.000 0.805 135 A HN 0.218 nan 8.150 nan 0.000 0.460 136 L N 0.652 121.920 121.223 0.074 0.000 2.380 136 L HA 0.498 4.838 4.340 -0.001 0.000 0.273 136 L C 1.028 177.904 176.870 0.010 0.000 1.138 136 L CA 0.087 54.961 54.840 0.057 0.000 0.832 136 L CB 0.551 42.591 42.059 -0.032 0.000 1.124 136 L HN 0.207 nan 8.230 nan 0.000 0.454 137 G N 2.904 111.727 108.800 0.039 0.000 2.636 137 G HA2 0.361 4.321 3.960 -0.001 0.000 0.246 137 G HA3 0.361 4.321 3.960 -0.001 0.000 0.246 137 G C 0.895 175.784 174.900 -0.018 0.000 1.216 137 G CA 0.013 45.111 45.100 -0.004 0.000 0.854 137 G HN 1.089 nan 8.290 nan 0.000 0.572 138 A N 0.212 123.018 122.820 -0.022 0.000 1.948 138 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 138 A C 1.595 179.178 177.584 -0.001 0.000 1.177 138 A CA 1.997 54.023 52.037 -0.017 0.000 0.636 138 A CB -0.109 18.884 19.000 -0.010 0.000 0.815 138 A HN 0.523 nan 8.150 nan 0.000 0.449 139 D N -0.709 119.695 120.400 0.007 0.000 2.424 139 D HA 0.251 4.890 4.640 -0.001 0.000 0.220 139 D C 0.741 177.059 176.300 0.029 0.000 1.150 139 D CA 0.496 54.507 54.000 0.018 0.000 0.831 139 D CB 0.091 40.901 40.800 0.016 0.000 0.981 139 D HN 0.372 nan 8.370 nan 0.000 0.500 140 G N 0.349 109.169 108.800 0.033 0.000 2.528 140 G HA2 0.525 4.484 3.960 -0.001 0.000 0.289 140 G HA3 0.525 4.484 3.960 -0.001 0.000 0.289 140 G C -0.037 174.903 174.900 0.066 0.000 1.192 140 G CA -0.532 44.601 45.100 0.054 0.000 0.921 140 G HN -0.020 nan 8.290 nan 0.000 0.512 141 R N -0.639 119.910 120.500 0.081 0.000 2.750 141 R HA 0.615 4.954 4.340 -0.001 0.000 0.281 141 R C -0.599 175.778 176.300 0.128 0.000 0.972 141 R CA -0.697 55.467 56.100 0.106 0.000 0.912 141 R CB 2.347 32.702 30.300 0.092 0.000 1.187 141 R HN 0.621 nan 8.270 nan 0.000 0.464 142 A N 2.099 125.030 122.820 0.185 0.000 2.292 142 A HA 0.594 4.913 4.320 -0.001 0.000 0.319 142 A C -0.627 177.125 177.584 0.280 0.000 1.206 142 A CA -0.597 51.573 52.037 0.222 0.000 0.835 142 A CB 1.104 20.240 19.000 0.227 0.000 1.164 142 A HN 0.400 nan 8.150 nan 0.000 0.505 143 V N 4.111 124.175 119.914 0.251 0.000 2.409 143 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 143 V C -0.614 175.667 176.094 0.312 0.000 1.017 143 V CA -0.026 62.414 62.300 0.235 0.000 0.841 143 V CB 0.868 32.825 31.823 0.223 0.000 1.003 143 V HN 0.737 nan 8.190 nan 0.000 0.426 144 I N 3.893 124.634 120.570 0.286 0.000 2.418 144 I HA 0.724 4.893 4.170 -0.001 0.000 0.287 144 I C 0.537 176.749 176.117 0.159 0.000 1.008 144 I CA -0.307 61.196 61.300 0.338 0.000 1.104 144 I CB 2.126 40.416 38.000 0.483 0.000 1.264 144 I HN 0.698 nan 8.210 nan 0.000 0.438 145 G N 6.513 115.488 108.800 0.292 0.000 2.544 145 G HA2 0.762 4.721 3.960 -0.001 0.000 0.313 145 G HA3 0.762 4.721 3.960 -0.001 0.000 0.313 145 G C -1.162 173.859 174.900 0.202 0.000 1.316 145 G CA -0.357 44.820 45.100 0.128 0.000 0.944 145 G HN 0.513 nan 8.290 nan 0.000 0.489 146 F N 0.409 119.976 119.950 -0.638 0.000 2.713 146 F HA 0.829 5.356 4.527 -0.001 0.000 0.311 146 F C 0.119 175.241 175.800 -1.129 0.000 1.141 146 F CA -1.594 56.018 58.000 -0.646 0.000 0.939 146 F CB 0.954 39.821 39.000 -0.220 0.000 1.325 146 F HN 0.713 nan 8.300 nan 0.000 0.453 147 G N 0.475 109.026 108.800 -0.415 0.000 2.448 147 G HA2 0.578 4.537 3.960 -0.001 0.000 0.285 147 G HA3 0.578 4.537 3.960 -0.001 0.000 0.285 147 G C -0.576 174.413 174.900 0.148 0.000 1.176 147 G CA -0.437 44.624 45.100 -0.065 0.000 0.852 147 G HN 1.103 nan 8.290 nan 0.000 0.530 148 A N -0.083 122.824 122.820 0.145 0.000 2.531 148 A HA 0.508 4.827 4.320 -0.001 0.000 0.236 148 A C 1.664 179.223 177.584 -0.042 0.000 1.062 148 A CA 1.102 53.027 52.037 -0.186 0.000 0.760 148 A CB -0.308 18.615 19.000 -0.129 0.000 0.995 148 A HN 2.600 nan 8.150 nan 0.000 0.501 149 G N 1.514 110.261 108.800 -0.088 0.000 2.168 149 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 149 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 149 G C 0.518 175.442 174.900 0.040 0.000 0.997 149 G CA 0.590 45.681 45.100 -0.015 0.000 0.708 149 G HN 0.795 nan 8.290 nan 0.000 0.520 150 R N -0.476 120.080 120.500 0.092 0.000 2.767 150 R HA 0.437 4.776 4.340 -0.001 0.000 0.377 150 R C 1.487 177.857 176.300 0.118 0.000 1.151 150 R CA 0.518 56.694 56.100 0.126 0.000 1.046 150 R CB 0.328 30.746 30.300 0.197 0.000 1.404 150 R HN 1.258 nan 8.270 nan 0.000 0.580 151 G N 0.171 109.016 108.800 0.075 0.000 2.201 151 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.212 151 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.212 151 G C -0.621 174.334 174.900 0.092 0.000 0.994 151 G CA -0.307 44.809 45.100 0.027 0.000 0.644 151 G HN 0.294 nan 8.290 nan 0.000 0.508 152 W N 1.186 122.480 121.300 -0.011 0.000 3.326 152 W HA 0.603 5.262 4.660 -0.001 0.000 0.333 152 W C -0.384 176.209 176.519 0.124 0.000 1.108 152 W CA -1.433 55.931 57.345 0.032 0.000 1.245 152 W CB 1.265 30.657 29.460 -0.113 0.000 1.331 152 W HN 0.241 nan 8.180 nan 0.000 0.464 153 V N 7.406 127.596 119.914 0.460 0.000 2.521 153 V HA -0.073 4.046 4.120 -0.001 0.000 0.286 153 V C 1.236 177.507 176.094 0.296 0.000 1.034 153 V CA 0.335 62.754 62.300 0.198 0.000 1.045 153 V CB 0.338 32.267 31.823 0.177 0.000 0.974 153 V HN 0.426 nan 8.190 nan 0.000 0.480 154 F N 3.781 123.828 119.950 0.163 0.000 2.126 154 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 154 F C 2.334 178.193 175.800 0.097 0.000 1.096 154 F CA 1.474 59.520 58.000 0.077 0.000 1.255 154 F CB -1.408 37.572 39.000 -0.033 0.000 0.997 154 F HN 0.629 nan 8.300 nan 0.000 0.479 155 G N -0.660 108.303 108.800 0.272 0.000 2.418 155 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 155 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 155 G C 1.336 176.332 174.900 0.161 0.000 1.158 155 G CA 1.196 46.397 45.100 0.169 0.000 0.771 155 G HN 0.385 nan 8.290 nan 0.000 0.545 156 D N -0.564 119.971 120.400 0.226 0.000 2.117 156 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 156 D C 2.028 178.492 176.300 0.272 0.000 0.982 156 D CA 0.753 54.920 54.000 0.279 0.000 0.828 156 D CB -0.283 40.764 40.800 0.411 0.000 0.967 156 D HN 0.203 nan 8.370 nan 0.000 0.464 157 F N 0.936 120.844 119.950 -0.070 0.000 2.091 157 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 157 F C 1.820 177.477 175.800 -0.239 0.000 1.103 157 F CA 1.465 59.092 58.000 -0.621 0.000 1.228 157 F CB -0.376 38.013 39.000 -1.019 0.000 0.984 157 F HN 0.017 nan 8.300 nan 0.000 0.477 158 L N 0.001 121.126 121.223 -0.163 0.000 2.141 158 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 158 L C 2.531 179.307 176.870 -0.157 0.000 1.094 158 L CA 1.635 56.365 54.840 -0.184 0.000 0.763 158 L CB -0.795 41.259 42.059 -0.009 0.000 0.908 158 L HN 0.304 nan 8.230 nan 0.000 0.437 159 E N 0.176 120.333 120.200 -0.072 0.000 2.047 159 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 159 E C 2.216 178.771 176.600 -0.074 0.000 0.987 159 E CA 1.353 57.729 56.400 -0.040 0.000 0.799 159 E CB 0.198 29.912 29.700 0.024 0.000 0.752 159 E HN 0.266 nan 8.360 nan 0.000 0.449 160 V N 1.356 121.230 119.914 -0.067 0.000 2.307 160 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 160 V C 2.485 178.453 176.094 -0.209 0.000 1.045 160 V CA 1.735 64.003 62.300 -0.053 0.000 1.024 160 V CB -0.899 31.012 31.823 0.147 0.000 0.651 160 V HN 0.396 nan 8.190 nan 0.000 0.449 161 A N 0.521 123.077 122.820 -0.439 0.000 1.873 161 A HA -0.329 3.990 4.320 -0.001 0.000 0.218 161 A C 2.231 179.583 177.584 -0.385 0.000 1.193 161 A CA 2.404 54.072 52.037 -0.616 0.000 0.629 161 A CB -0.684 17.644 19.000 -1.121 0.000 0.826 161 A HN 0.640 nan 8.150 nan 0.000 0.447 162 E N -0.060 119.994 120.200 -0.242 0.000 2.070 162 E HA -0.263 4.087 4.350 -0.001 0.000 0.197 162 E C 2.183 178.701 176.600 -0.136 0.000 1.004 162 E CA 1.903 58.223 56.400 -0.132 0.000 0.805 162 E CB -0.305 29.352 29.700 -0.073 0.000 0.744 162 E HN 0.550 nan 8.360 nan 0.000 0.451 163 R N 0.071 120.494 120.500 -0.128 0.000 2.105 163 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 163 R C 2.212 178.423 176.300 -0.148 0.000 1.135 163 R CA 1.703 57.738 56.100 -0.107 0.000 0.967 163 R CB -0.284 29.971 30.300 -0.075 0.000 0.861 163 R HN 0.371 nan 8.270 nan 0.000 0.442 164 V N -3.482 116.311 119.914 -0.202 0.000 3.541 164 V HA 0.348 4.467 4.120 -0.001 0.000 0.267 164 V C 0.952 176.734 176.094 -0.521 0.000 1.213 164 V CA 0.885 63.012 62.300 -0.288 0.000 1.149 164 V CB 0.384 32.064 31.823 -0.239 0.000 0.822 164 V HN 0.447 nan 8.190 nan 0.000 0.462 165 G N 0.342 108.921 108.800 -0.369 0.000 2.143 165 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.175 165 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.175 165 G C -0.250 174.608 174.900 -0.070 0.000 1.004 165 G CA -0.020 44.896 45.100 -0.306 0.000 0.671 165 G HN 0.525 nan 8.290 nan 0.000 0.512 166 L N 1.302 122.457 121.223 -0.114 0.000 2.260 166 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 166 L C 0.554 177.461 176.870 0.061 0.000 1.057 166 L CA -0.427 54.378 54.840 -0.059 0.000 0.811 166 L CB 1.386 43.150 42.059 -0.492 0.000 1.184 166 L HN 0.333 nan 8.230 nan 0.000 0.429 167 E N 3.901 124.225 120.200 0.207 0.000 2.115 167 E HA 0.230 4.579 4.350 -0.001 0.000 0.282 167 E C -0.743 176.009 176.600 0.253 0.000 0.987 167 E CA -1.039 55.474 56.400 0.188 0.000 0.797 167 E CB 1.300 31.058 29.700 0.097 0.000 1.086 167 E HN 0.382 nan 8.360 nan 0.000 0.397 168 L N 4.781 126.112 121.223 0.180 0.000 2.534 168 L HA 0.014 4.353 4.340 -0.001 0.000 0.271 168 L C 0.916 177.695 176.870 -0.150 0.000 1.178 168 L CA 0.979 55.730 54.840 -0.148 0.000 0.907 168 L CB 0.651 42.586 42.059 -0.206 0.000 1.164 168 L HN 0.820 nan 8.230 nan 0.000 0.482 169 E N 3.542 123.619 120.200 -0.205 0.000 2.127 169 E HA 0.029 4.378 4.350 -0.001 0.000 0.191 169 E C 0.108 176.595 176.600 -0.188 0.000 0.964 169 E CA 0.155 56.474 56.400 -0.135 0.000 0.832 169 E CB 0.391 30.046 29.700 -0.075 0.000 0.790 169 E HN 0.759 nan 8.360 nan 0.000 0.465 170 N N -1.221 117.307 118.700 -0.287 0.000 3.046 170 N HA 0.469 5.208 4.740 -0.001 0.000 0.243 170 N C -2.066 173.101 175.510 -0.571 0.000 1.452 170 N CA -0.058 52.747 53.050 -0.409 0.000 0.882 170 N CB 1.964 40.226 38.487 -0.375 0.000 1.425 170 N HN 0.110 nan 8.380 nan 0.000 0.517 171 A N 0.927 123.270 122.820 -0.795 0.000 2.486 171 A HA 0.809 5.128 4.320 -0.001 0.000 0.300 171 A C -1.779 175.279 177.584 -0.877 0.000 1.048 171 A CA -0.403 51.194 52.037 -0.733 0.000 0.696 171 A CB 0.758 19.344 19.000 -0.690 0.000 1.278 171 A HN 0.385 nan 8.150 nan 0.000 0.405 172 F N -0.200 119.659 119.950 -0.151 0.000 2.620 172 F HA 0.488 5.014 4.527 -0.001 0.000 0.320 172 F C 1.226 177.045 175.800 0.031 0.000 1.069 172 F CA -0.494 57.475 58.000 -0.052 0.000 0.953 172 F CB 2.232 41.152 39.000 -0.132 0.000 1.322 172 F HN 0.760 nan 8.300 nan 0.000 0.479 173 E N -0.470 119.860 120.200 0.218 0.000 2.463 173 E HA 0.297 4.646 4.350 -0.001 0.000 0.193 173 E C -0.412 176.264 176.600 0.128 0.000 1.041 173 E CA 0.076 56.568 56.400 0.153 0.000 0.879 173 E CB 0.334 30.015 29.700 -0.032 0.000 0.997 173 E HN 0.479 nan 8.360 nan 0.000 0.478 174 S N -1.536 114.193 115.700 0.049 0.000 2.587 174 S HA 0.195 4.664 4.470 -0.001 0.000 0.269 174 S C -0.774 173.733 174.600 -0.155 0.000 1.154 174 S CA -1.103 57.043 58.200 -0.091 0.000 0.824 174 S CB -0.236 62.921 63.200 -0.071 0.000 1.118 174 S HN 0.240 nan 8.310 nan 0.000 0.462 175 W N 1.354 122.604 121.300 -0.083 0.000 2.699 175 W HA 0.098 4.758 4.660 -0.001 0.000 0.249 175 W C 1.277 177.716 176.519 -0.134 0.000 1.280 175 W CA 0.948 58.243 57.345 -0.084 0.000 1.345 175 W CB 0.048 29.463 29.460 -0.075 0.000 1.128 175 W HN 0.894 nan 8.180 nan 0.000 0.642 176 D N -0.295 120.127 120.400 0.037 0.000 2.358 176 D HA 0.002 4.642 4.640 -0.001 0.000 0.224 176 D C 0.820 177.063 176.300 -0.095 0.000 1.123 176 D CA 0.109 54.093 54.000 -0.027 0.000 0.833 176 D CB -0.777 40.017 40.800 -0.010 0.000 0.946 176 D HN 0.221 nan 8.370 nan 0.000 0.505 177 L N -1.287 119.825 121.223 -0.186 0.000 3.938 177 L HA -0.239 4.100 4.340 -0.001 0.000 0.405 177 L C -0.127 176.768 176.870 0.041 0.000 1.202 177 L CA 0.365 55.030 54.840 -0.292 0.000 0.920 177 L CB -1.910 39.883 42.059 -0.444 0.000 2.054 177 L HN 0.099 nan 8.230 nan 0.000 0.815 178 K N 1.051 121.489 120.400 0.064 0.000 2.326 178 K HA 0.316 4.635 4.320 -0.001 0.000 0.275 178 K C -2.068 174.637 176.600 0.175 0.000 1.018 178 K CA -1.545 54.795 56.287 0.088 0.000 0.962 178 K CB 0.424 32.941 32.500 0.027 0.000 0.953 178 K HN -0.139 nan 8.250 nan 0.000 0.475 179 P HA -0.051 nan 4.420 nan 0.000 0.271 179 P C -0.801 176.518 177.300 0.032 0.000 1.216 179 P CA -0.140 63.011 63.100 0.085 0.000 0.776 179 P CB 0.307 32.024 31.700 0.028 0.000 0.881 180 F N 4.969 124.839 119.950 -0.133 0.000 2.472 180 F HA 0.288 4.814 4.527 -0.001 0.000 0.364 180 F C 0.208 175.940 175.800 -0.113 0.000 1.090 180 F CA 0.322 58.235 58.000 -0.145 0.000 1.188 180 F CB 0.154 39.006 39.000 -0.246 0.000 1.105 180 F HN 0.119 nan 8.300 nan 0.000 0.536 181 V N 3.214 122.879 119.914 -0.414 0.000 3.155 181 V HA 0.472 4.591 4.120 -0.001 0.000 0.313 181 V C -0.376 175.542 176.094 -0.294 0.000 1.162 181 V CA -1.226 60.947 62.300 -0.211 0.000 1.048 181 V CB 1.384 33.123 31.823 -0.140 0.000 1.092 181 V HN 0.632 nan 8.190 nan 0.000 0.447 182 Q N 0.610 120.346 119.800 -0.108 0.000 2.286 182 Q HA 0.257 4.596 4.340 -0.001 0.000 0.290 182 Q C 1.257 177.190 176.000 -0.111 0.000 1.049 182 Q CA 1.848 57.614 55.803 -0.060 0.000 0.923 182 Q CB 0.406 29.134 28.738 -0.017 0.000 1.183 182 Q HN 2.016 nan 8.270 nan 0.000 0.383 183 G N 3.157 111.908 108.800 -0.082 0.000 2.184 183 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 183 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 183 G C 0.252 175.071 174.900 -0.134 0.000 0.975 183 G CA 0.463 45.517 45.100 -0.075 0.000 0.642 183 G HN 0.620 nan 8.290 nan 0.000 0.536 184 S N 0.404 115.900 115.700 -0.339 0.000 2.558 184 S HA 0.242 4.711 4.470 -0.001 0.000 0.293 184 S C 1.154 175.715 174.600 -0.064 0.000 1.292 184 S CA 0.535 58.486 58.200 -0.416 0.000 1.063 184 S CB 0.721 63.197 63.200 -1.207 0.000 0.831 184 S HN 0.484 nan 8.310 nan 0.000 0.499 185 E N 1.205 121.438 120.200 0.055 0.000 2.476 185 E HA 0.212 4.561 4.350 -0.001 0.000 0.196 185 E C -0.665 176.164 176.600 0.381 0.000 1.029 185 E CA 0.088 56.606 56.400 0.197 0.000 0.896 185 E CB 0.409 30.183 29.700 0.123 0.000 1.012 185 E HN 0.514 nan 8.360 nan 0.000 0.475 186 F N 0.782 120.831 119.950 0.166 0.000 2.665 186 F HA 0.388 4.914 4.527 -0.001 0.000 0.308 186 F C -2.057 173.655 175.800 -0.147 0.000 1.112 186 F CA -1.283 56.762 58.000 0.074 0.000 0.972 186 F CB 1.611 40.626 39.000 0.024 0.000 1.295 186 F HN -0.197 nan 8.300 nan 0.000 0.440 187 L N 5.616 126.385 121.223 -0.756 0.000 2.409 187 L HA 0.798 5.137 4.340 -0.001 0.000 0.272 187 L C -1.832 174.619 176.870 -0.698 0.000 0.980 187 L CA -0.593 53.747 54.840 -0.834 0.000 0.826 187 L CB 1.870 42.872 42.059 -1.761 0.000 1.268 187 L HN 0.360 nan 8.230 nan 0.000 0.407 188 V N 5.037 124.707 119.914 -0.406 0.000 2.350 188 V HA 0.832 4.951 4.120 -0.001 0.000 0.285 188 V C 0.202 176.102 176.094 -0.322 0.000 1.014 188 V CA -0.255 61.767 62.300 -0.463 0.000 0.831 188 V CB 1.066 32.500 31.823 -0.649 0.000 1.000 188 V HN 0.945 nan 8.190 nan 0.000 0.433 189 A N 5.144 127.776 122.820 -0.313 0.000 2.318 189 A HA 0.853 5.172 4.320 -0.001 0.000 0.324 189 A C -0.646 176.709 177.584 -0.382 0.000 1.170 189 A CA -0.523 51.269 52.037 -0.408 0.000 0.810 189 A CB 1.413 20.228 19.000 -0.308 0.000 1.198 189 A HN 0.622 nan 8.150 nan 0.000 0.484 190 V N 2.732 122.361 119.914 -0.474 0.000 2.398 190 V HA 0.563 4.683 4.120 -0.001 0.000 0.286 190 V C -0.914 174.890 176.094 -0.483 0.000 1.026 190 V CA -0.161 61.973 62.300 -0.277 0.000 0.868 190 V CB 0.642 32.431 31.823 -0.057 0.000 0.982 190 V HN 0.707 nan 8.190 nan 0.000 0.443 191 F N 1.930 121.893 119.950 0.020 0.000 2.532 191 F HA 0.672 5.198 4.527 -0.001 0.000 0.321 191 F C 0.674 176.487 175.800 0.022 0.000 1.089 191 F CA -0.614 57.390 58.000 0.007 0.000 0.926 191 F CB 2.295 41.299 39.000 0.006 0.000 1.168 191 F HN 0.559 nan 8.300 nan 0.000 0.459 192 T N -1.279 113.400 114.554 0.208 0.000 2.936 192 T HA 0.426 4.776 4.350 -0.001 0.000 0.282 192 T C -0.628 174.157 174.700 0.142 0.000 1.003 192 T CA -1.080 61.102 62.100 0.137 0.000 1.005 192 T CB 1.684 70.602 68.868 0.083 0.000 1.097 192 T HN 0.575 nan 8.240 nan 0.000 0.532 193 K N 1.235 121.688 120.400 0.088 0.000 2.248 193 K HA 0.379 4.698 4.320 -0.001 0.000 0.281 193 K C -0.836 175.829 176.600 0.108 0.000 1.054 193 K CA -0.480 55.849 56.287 0.070 0.000 0.903 193 K CB 0.086 32.548 32.500 -0.064 0.000 1.077 193 K HN 0.607 nan 8.250 nan 0.000 0.474 194 K N 0.000 120.521 120.400 0.202 0.000 2.780 194 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 194 K CA 0.000 56.378 56.287 0.151 0.000 0.838 194 K CB 0.000 32.569 32.500 0.116 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543