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 2rad_1_A DATA FIRST_RESID 40 DATA SEQUENCE NQIAKWLEAH AKPLKTTNPT ASLNDLKPLK NXVGSASIVG LGEATHGAHE DATA SEQUENCE VFTXKHRIVK YLVSEKGFTN LVLEEGWDRA LELDRYVLTG KGNPSQHLTP DATA SEQUENCE VFKTKEXLDL LDWIRQYNAN PKHKSKVRVI GXDIQSVNEN VYNNIIEYIK DATA SEQUENCE ANNSKLLPRV EEKIKGLIPV TKDXNTFESL TKEEKEKYVL DAKTISALLE DATA SEQUENCE ENKSYLNGKS KEFAWIKQNA RIIEQFTTXL ATPPDKPADF YLKHDIAXYE DATA SEQUENCE NAKWTEEHLG KTIVWGHNGH VSKTNXLSFI YPKVAGQHLA EYYGKRYVSI DATA SEQUENCE GTSVYEGQYN VKNSDGEFGP YGTLKSDDPN SYNYIFGQVK KDQFFIDLRK DATA SEQUENCE ANGVTKTWLN EQHPIFAGIT TEGPDIPKTV DISLGKAFDI LVQIQKVSPS DATA SEQUENCE QVH 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 40 N HA 0.000 nan 4.740 nan 0.000 0.220 40 N C 0.000 175.390 175.510 -0.200 0.000 1.280 40 N CA 0.000 52.943 53.050 -0.179 0.000 0.885 40 N CB 0.000 38.424 38.487 -0.104 0.000 1.341 41 Q N 0.958 120.650 119.800 -0.181 0.000 2.078 41 Q HA -0.160 4.183 4.340 0.005 0.000 0.222 41 Q C 0.162 176.067 176.000 -0.158 0.000 1.073 41 Q CA 2.486 58.196 55.803 -0.155 0.000 0.926 41 Q CB -0.403 28.241 28.738 -0.157 0.000 1.054 41 Q HN 0.545 nan 8.270 nan 0.000 0.450 42 I N -0.878 119.572 120.570 -0.200 0.000 2.464 42 I HA 0.356 4.529 4.170 0.005 0.000 0.277 42 I C -0.251 175.752 176.117 -0.189 0.000 1.040 42 I CA -0.060 61.146 61.300 -0.156 0.000 1.153 42 I CB 1.641 39.584 38.000 -0.096 0.000 1.274 42 I HN 0.233 nan 8.210 nan 0.000 0.469 43 A N 4.853 127.557 122.820 -0.193 0.000 2.379 43 A HA 0.125 4.447 4.320 0.005 0.000 0.236 43 A C 1.970 179.463 177.584 -0.152 0.000 1.272 43 A CA 0.057 51.960 52.037 -0.222 0.000 0.886 43 A CB -0.148 18.694 19.000 -0.263 0.000 0.962 43 A HN 0.672 nan 8.150 nan 0.000 0.504 44 K N -1.186 119.162 120.400 -0.086 0.000 2.137 44 K HA -0.117 4.206 4.320 0.005 0.000 0.202 44 K C 1.622 178.220 176.600 -0.003 0.000 1.052 44 K CA 1.028 57.279 56.287 -0.060 0.000 0.961 44 K CB -0.231 32.248 32.500 -0.035 0.000 0.741 44 K HN 0.562 nan 8.250 nan 0.000 0.452 45 W N 1.496 122.727 121.300 -0.116 0.000 2.358 45 W HA -0.174 4.488 4.660 0.004 0.000 0.303 45 W C 1.254 177.744 176.519 -0.048 0.000 1.208 45 W CA 1.151 58.451 57.345 -0.075 0.000 1.274 45 W CB -0.086 29.280 29.460 -0.156 0.000 1.138 45 W HN 0.033 nan 8.180 nan 0.000 0.515 46 L N 0.580 121.845 121.223 0.071 0.000 2.141 46 L HA -0.160 4.182 4.340 0.005 0.000 0.209 46 L C 2.313 179.032 176.870 -0.250 0.000 1.094 46 L CA 1.794 56.590 54.840 -0.073 0.000 0.763 46 L CB -1.080 40.897 42.059 -0.136 0.000 0.908 46 L HN 0.039 nan 8.230 nan 0.000 0.437 47 E N -0.604 119.442 120.200 -0.257 0.000 2.170 47 E HA -0.035 4.318 4.350 0.005 0.000 0.191 47 E C 2.291 178.729 176.600 -0.270 0.000 0.981 47 E CA 0.832 57.043 56.400 -0.314 0.000 0.830 47 E CB -0.005 29.543 29.700 -0.254 0.000 0.775 47 E HN 0.482 nan 8.360 nan 0.000 0.470 48 A N 1.126 123.813 122.820 -0.221 0.000 1.873 48 A HA -0.153 4.170 4.320 0.005 0.000 0.215 48 A C 1.357 178.725 177.584 -0.360 0.000 1.186 48 A CA 1.351 53.256 52.037 -0.220 0.000 0.616 48 A CB -0.569 18.375 19.000 -0.093 0.000 0.823 48 A HN 0.179 nan 8.150 nan 0.000 0.442 49 H N -0.555 118.140 119.070 -0.624 0.000 2.524 49 H HA 0.551 5.110 4.556 0.005 0.000 0.280 49 H C 0.458 175.550 175.328 -0.393 0.000 1.018 49 H CA -0.170 55.525 56.048 -0.590 0.000 1.165 49 H CB -0.259 28.912 29.762 -0.985 0.000 1.411 49 H HN 0.440 nan 8.280 nan 0.000 0.569 50 A N 1.596 124.275 122.820 -0.234 0.000 2.343 50 A HA 0.232 4.555 4.320 0.005 0.000 0.305 50 A C -0.024 177.437 177.584 -0.204 0.000 1.308 50 A CA -0.722 51.245 52.037 -0.117 0.000 0.949 50 A CB 0.070 18.912 19.000 -0.263 0.000 1.148 50 A HN 0.051 nan 8.150 nan 0.000 0.545 51 K N 4.883 125.073 120.400 -0.350 0.000 2.262 51 K HA 0.242 4.565 4.320 0.005 0.000 0.288 51 K C -2.612 173.799 176.600 -0.316 0.000 1.090 51 K CA -2.083 53.916 56.287 -0.480 0.000 0.918 51 K CB 0.558 32.501 32.500 -0.929 0.000 1.139 51 K HN 0.506 nan 8.250 nan 0.000 0.462 52 P HA 0.016 nan 4.420 nan 0.000 0.268 52 P C -0.519 176.836 177.300 0.092 0.000 1.208 52 P CA -0.442 62.678 63.100 0.033 0.000 0.777 52 P CB 0.679 32.372 31.700 -0.013 0.000 0.875 53 L N 3.389 124.701 121.223 0.148 0.000 2.298 53 L HA 0.257 4.599 4.340 0.005 0.000 0.284 53 L C 1.617 178.532 176.870 0.075 0.000 1.013 53 L CA -0.321 54.596 54.840 0.128 0.000 0.824 53 L CB 0.850 42.988 42.059 0.131 0.000 1.221 53 L HN 0.451 nan 8.230 nan 0.000 0.418 54 K N 1.494 121.923 120.400 0.048 0.000 2.026 54 K HA -0.055 4.267 4.320 0.005 0.000 0.208 54 K C 0.509 177.126 176.600 0.028 0.000 1.048 54 K CA 1.004 57.309 56.287 0.031 0.000 0.929 54 K CB 0.478 32.991 32.500 0.021 0.000 0.713 54 K HN 0.650 nan 8.250 nan 0.000 0.439 55 T N -2.512 112.054 114.554 0.020 0.000 2.816 55 T HA 0.181 4.534 4.350 0.005 0.000 0.299 55 T C -0.506 174.194 174.700 -0.001 0.000 1.230 55 T CA -0.489 61.619 62.100 0.014 0.000 1.007 55 T CB 1.906 70.779 68.868 0.007 0.000 1.289 55 T HN -0.008 nan 8.240 nan 0.000 0.508 56 T N 2.278 116.836 114.554 0.005 0.000 3.293 56 T HA 0.333 4.685 4.350 0.005 0.000 0.276 56 T C -0.276 174.414 174.700 -0.016 0.000 1.003 56 T CA -0.506 61.588 62.100 -0.010 0.000 0.916 56 T CB -0.799 68.080 68.868 0.019 0.000 1.134 56 T HN 0.503 nan 8.240 nan 0.000 0.530 57 N N 1.588 120.270 118.700 -0.031 0.000 2.408 57 N HA 0.324 5.066 4.740 0.005 0.000 0.280 57 N C -2.152 173.274 175.510 -0.140 0.000 1.002 57 N CA -1.935 51.089 53.050 -0.045 0.000 0.907 57 N CB 2.433 40.918 38.487 -0.003 0.000 1.161 57 N HN -0.055 nan 8.380 nan 0.000 0.488 58 P HA -0.125 nan 4.420 nan 0.000 0.216 58 P C 0.229 177.340 177.300 -0.314 0.000 1.157 58 P CA 1.741 64.533 63.100 -0.513 0.000 0.880 58 P CB -0.032 31.220 31.700 -0.746 0.000 0.791 59 T N -2.963 111.500 114.554 -0.151 0.000 3.855 59 T HA 0.685 5.038 4.350 0.005 0.000 0.306 59 T C -0.014 174.665 174.700 -0.034 0.000 1.575 59 T CA -0.564 61.500 62.100 -0.060 0.000 1.214 59 T CB -0.670 68.200 68.868 0.003 0.000 1.262 59 T HN 0.064 nan 8.240 nan 0.000 0.883 60 A N 1.064 123.856 122.820 -0.048 0.000 2.564 60 A HA 0.828 5.151 4.320 0.005 0.000 0.288 60 A C 1.349 178.930 177.584 -0.006 0.000 1.164 60 A CA -0.186 51.839 52.037 -0.020 0.000 0.712 60 A CB 0.744 19.729 19.000 -0.026 0.000 1.303 60 A HN 0.400 nan 8.150 nan 0.000 0.418 61 S N -1.155 114.551 115.700 0.009 0.000 2.451 61 S HA -0.307 4.166 4.470 0.005 0.000 0.272 61 S C 1.448 176.068 174.600 0.034 0.000 1.136 61 S CA 3.172 61.386 58.200 0.024 0.000 1.209 61 S CB -0.661 62.552 63.200 0.021 0.000 1.130 61 S HN 2.055 nan 8.310 nan 0.000 0.440 62 L N -0.483 120.749 121.223 0.015 0.000 5.060 62 L HA -0.246 4.097 4.340 0.005 0.000 0.408 62 L C 1.019 177.921 176.870 0.054 0.000 0.917 62 L CA 1.761 56.619 54.840 0.030 0.000 1.627 62 L CB -2.135 39.968 42.059 0.074 0.000 1.732 62 L HN 0.557 nan 8.230 nan 0.000 0.611 63 N N -0.270 118.460 118.700 0.050 0.000 2.270 63 N HA -0.136 4.606 4.740 0.005 0.000 0.181 63 N C 0.880 176.406 175.510 0.027 0.000 1.016 63 N CA 1.054 54.139 53.050 0.058 0.000 0.870 63 N CB -0.014 38.505 38.487 0.054 0.000 0.979 63 N HN 0.737 nan 8.380 nan 0.000 0.431 64 D N 0.811 121.221 120.400 0.017 0.000 2.311 64 D HA -0.156 4.487 4.640 0.005 0.000 0.212 64 D C 1.235 177.578 176.300 0.071 0.000 0.972 64 D CA 0.759 54.786 54.000 0.044 0.000 0.887 64 D CB -0.383 40.452 40.800 0.059 0.000 0.915 64 D HN 0.318 nan 8.370 nan 0.000 0.497 65 L N -0.495 120.665 121.223 -0.105 0.000 2.612 65 L HA 0.127 4.470 4.340 0.005 0.000 0.230 65 L C 1.875 178.437 176.870 -0.513 0.000 1.140 65 L CA -0.080 54.517 54.840 -0.405 0.000 0.896 65 L CB -0.020 41.542 42.059 -0.829 0.000 1.065 65 L HN -0.124 nan 8.230 nan 0.000 0.447 66 K N 0.589 120.912 120.400 -0.129 0.000 2.057 66 K HA -0.118 4.205 4.320 0.005 0.000 0.207 66 K C -0.320 176.333 176.600 0.088 0.000 1.049 66 K CA 1.281 57.593 56.287 0.040 0.000 0.931 66 K CB -1.404 31.156 32.500 0.100 0.000 0.714 66 K HN 0.230 nan 8.250 nan 0.000 0.440 67 P HA -0.128 nan 4.420 nan 0.000 0.219 67 P C 1.357 178.786 177.300 0.214 0.000 1.144 67 P CA 0.910 64.100 63.100 0.150 0.000 0.806 67 P CB -0.013 31.739 31.700 0.087 0.000 0.771 68 L N -0.778 120.546 121.223 0.167 0.000 2.141 68 L HA -0.184 4.159 4.340 0.005 0.000 0.209 68 L C 2.502 179.501 176.870 0.215 0.000 1.094 68 L CA 1.416 56.328 54.840 0.120 0.000 0.763 68 L CB -0.615 41.368 42.059 -0.125 0.000 0.908 68 L HN 0.028 nan 8.230 nan 0.000 0.437 69 K N 0.582 121.153 120.400 0.285 0.000 2.001 69 K HA -0.219 4.103 4.320 0.005 0.000 0.223 69 K C 0.897 177.603 176.600 0.177 0.000 1.055 69 K CA 1.632 58.077 56.287 0.263 0.000 0.965 69 K CB -0.055 32.583 32.500 0.231 0.000 0.730 69 K HN 0.203 nan 8.250 nan 0.000 0.449 73 G N 2.265 111.146 108.800 0.135 0.000 2.602 73 G HA2 -0.330 3.633 3.960 0.005 0.000 0.310 73 G HA3 -0.330 3.633 3.960 0.005 0.000 0.310 73 G C 0.531 175.498 174.900 0.112 0.000 1.183 73 G CA 1.143 46.312 45.100 0.114 0.000 0.979 73 G HN 1.722 nan 8.290 nan 0.000 0.545 74 S N -0.148 115.612 115.700 0.100 0.000 2.740 74 S HA 0.740 5.213 4.470 0.005 0.000 0.244 74 S C 0.266 174.925 174.600 0.098 0.000 1.101 74 S CA 0.919 59.164 58.200 0.075 0.000 1.123 74 S CB 0.767 63.998 63.200 0.051 0.000 1.012 74 S HN 2.087 nan 8.310 nan 0.000 0.491 75 A N 1.099 124.014 122.820 0.159 0.000 2.440 75 A HA 0.608 4.931 4.320 0.005 0.000 0.251 75 A C 1.200 178.916 177.584 0.220 0.000 1.089 75 A CA -0.378 51.777 52.037 0.197 0.000 0.779 75 A CB 0.216 19.344 19.000 0.213 0.000 1.022 75 A HN 0.460 nan 8.150 nan 0.000 0.492 76 S N 1.058 116.877 115.700 0.199 0.000 2.414 76 S HA 0.105 4.578 4.470 0.005 0.000 0.227 76 S C 0.669 175.396 174.600 0.212 0.000 1.022 76 S CA 0.927 59.230 58.200 0.171 0.000 0.958 76 S CB -0.176 63.157 63.200 0.222 0.000 0.797 76 S HN 0.700 nan 8.310 nan 0.000 0.493 77 I N 0.942 121.619 120.570 0.178 0.000 2.656 77 I HA 0.443 4.615 4.170 0.005 0.000 0.292 77 I C -2.001 174.256 176.117 0.232 0.000 1.144 77 I CA -0.729 60.653 61.300 0.137 0.000 1.038 77 I CB 1.985 39.837 38.000 -0.247 0.000 1.244 77 I HN -0.219 nan 8.210 nan 0.000 0.420 78 V N 6.511 126.504 119.914 0.132 0.000 2.483 78 V HA 0.567 4.690 4.120 0.005 0.000 0.297 78 V C 0.494 176.635 176.094 0.079 0.000 1.027 78 V CA -0.459 61.852 62.300 0.019 0.000 0.855 78 V CB 1.607 33.277 31.823 -0.255 0.000 0.995 78 V HN 0.868 nan 8.190 nan 0.000 0.424 79 G N 3.926 112.829 108.800 0.172 0.000 2.390 79 G HA2 0.534 4.497 3.960 0.005 0.000 0.270 79 G HA3 0.534 4.497 3.960 0.005 0.000 0.270 79 G C -1.052 173.846 174.900 -0.004 0.000 1.211 79 G CA -0.195 45.040 45.100 0.226 0.000 0.842 79 G HN 0.595 nan 8.290 nan 0.000 0.519 80 L N 3.048 124.258 121.223 -0.021 0.000 2.485 80 L HA 0.664 5.007 4.340 0.005 0.000 0.260 80 L C 0.382 177.119 176.870 -0.221 0.000 0.998 80 L CA -0.373 54.367 54.840 -0.166 0.000 0.883 80 L CB 1.230 43.189 42.059 -0.166 0.000 1.196 80 L HN 0.648 nan 8.230 nan 0.000 0.443 81 G N 3.017 111.655 108.800 -0.270 0.000 2.491 81 G HA2 0.632 4.595 3.960 0.005 0.000 0.327 81 G HA3 0.632 4.595 3.960 0.005 0.000 0.327 81 G C -1.250 173.408 174.900 -0.403 0.000 1.189 81 G CA -0.477 44.461 45.100 -0.269 0.000 0.956 81 G HN 0.628 nan 8.290 nan 0.000 0.491 82 E N -0.101 119.877 120.200 -0.370 0.000 2.224 82 E HA 0.532 4.885 4.350 0.005 0.000 0.265 82 E C 0.681 176.981 176.600 -0.500 0.000 0.878 82 E CA -0.621 55.542 56.400 -0.394 0.000 0.759 82 E CB 1.888 31.419 29.700 -0.283 0.000 1.164 82 E HN 0.411 nan 8.360 nan 0.000 0.414 83 A N 3.467 126.047 122.820 -0.401 0.000 1.927 83 A HA -0.142 4.181 4.320 0.005 0.000 0.220 83 A C 1.319 178.629 177.584 -0.457 0.000 1.185 83 A CA 2.216 54.042 52.037 -0.352 0.000 0.639 83 A CB -0.259 18.675 19.000 -0.109 0.000 0.820 83 A HN 0.670 nan 8.150 nan 0.000 0.451 84 T N -3.743 110.620 114.554 -0.318 0.000 2.883 84 T HA 0.498 4.851 4.350 0.005 0.000 0.301 84 T C -0.222 174.449 174.700 -0.047 0.000 1.158 84 T CA -0.511 61.476 62.100 -0.188 0.000 1.007 84 T CB 1.112 69.937 68.868 -0.072 0.000 1.186 84 T HN 0.329 nan 8.240 nan 0.000 0.499 85 H N 1.150 120.323 119.070 0.171 0.000 2.538 85 H HA 0.340 4.898 4.556 0.004 0.000 0.286 85 H C 1.340 176.865 175.328 0.329 0.000 1.035 85 H CA -0.127 56.123 56.048 0.338 0.000 1.169 85 H CB 0.429 30.488 29.762 0.494 0.000 1.417 85 H HN 0.649 nan 8.280 nan 0.000 0.567 86 G N -0.028 108.927 108.800 0.258 0.000 5.021 86 G HA2 0.412 4.375 3.960 0.005 0.000 0.254 86 G HA3 0.412 4.375 3.960 0.005 0.000 0.254 86 G C -0.457 174.508 174.900 0.108 0.000 0.932 86 G CA -0.052 45.218 45.100 0.284 0.000 0.743 86 G HN 0.277 nan 8.290 nan 0.000 0.441 87 A N 0.145 122.873 122.820 -0.154 0.000 2.304 87 A HA 0.597 4.920 4.320 0.005 0.000 0.323 87 A C 0.912 178.421 177.584 -0.126 0.000 1.195 87 A CA -0.474 51.524 52.037 -0.066 0.000 0.826 87 A CB 0.727 19.681 19.000 -0.077 0.000 1.184 87 A HN 0.366 nan 8.150 nan 0.000 0.496 88 H N 1.860 120.935 119.070 0.009 0.000 2.290 88 H HA -0.154 4.405 4.556 0.005 0.000 0.298 88 H C 1.059 176.442 175.328 0.092 0.000 1.087 88 H CA 2.619 58.737 56.048 0.116 0.000 1.291 88 H CB 0.236 30.069 29.762 0.118 0.000 1.369 88 H HN 0.840 nan 8.280 nan 0.000 0.492 89 E N 0.120 120.401 120.200 0.136 0.000 2.204 89 E HA -0.080 4.273 4.350 0.005 0.000 0.195 89 E C 2.555 179.119 176.600 -0.060 0.000 0.990 89 E CA 0.968 57.399 56.400 0.052 0.000 0.821 89 E CB -0.069 29.688 29.700 0.095 0.000 0.750 89 E HN 0.316 nan 8.360 nan 0.000 0.477 90 V N 0.245 120.088 119.914 -0.119 0.000 2.379 90 V HA -0.176 3.946 4.120 0.005 0.000 0.245 90 V C 1.750 177.777 176.094 -0.112 0.000 1.044 90 V CA 1.235 63.426 62.300 -0.183 0.000 1.036 90 V CB -0.517 31.142 31.823 -0.273 0.000 0.664 90 V HN 0.138 nan 8.190 nan 0.000 0.453 91 F N 1.734 121.650 119.950 -0.057 0.000 2.069 91 F HA -0.119 4.411 4.527 0.004 0.000 0.298 91 F C 2.088 177.914 175.800 0.044 0.000 1.113 91 F CA 1.024 59.040 58.000 0.026 0.000 1.214 91 F CB -1.588 37.487 39.000 0.125 0.000 0.978 91 F HN 0.313 nan 8.300 nan 0.000 0.474 95 H N 2.290 121.427 119.070 0.112 0.000 2.352 95 H HA -0.017 4.542 4.556 0.005 0.000 0.299 95 H C 1.876 177.136 175.328 -0.113 0.000 1.097 95 H CA 1.770 57.887 56.048 0.116 0.000 1.311 95 H CB 0.361 30.162 29.762 0.066 0.000 1.377 95 H HN 0.045 nan 8.280 nan 0.000 0.504 96 R N 0.159 120.651 120.500 -0.013 0.000 2.091 96 R HA -0.132 4.211 4.340 0.005 0.000 0.238 96 R C 2.480 178.717 176.300 -0.105 0.000 1.136 96 R CA 1.684 57.692 56.100 -0.152 0.000 0.959 96 R CB -0.243 29.956 30.300 -0.168 0.000 0.856 96 R HN 0.456 nan 8.270 nan 0.000 0.437 97 I N 0.497 121.013 120.570 -0.091 0.000 2.394 97 I HA -0.197 3.975 4.170 0.005 0.000 0.251 97 I C 2.228 178.332 176.117 -0.021 0.000 1.136 97 I CA 0.839 62.091 61.300 -0.081 0.000 1.425 97 I CB -0.156 37.744 38.000 -0.167 0.000 1.079 97 I HN -0.059 nan 8.210 nan 0.000 0.425 98 V N 0.868 120.777 119.914 -0.008 0.000 2.427 98 V HA -0.267 3.856 4.120 0.005 0.000 0.248 98 V C 2.501 178.537 176.094 -0.098 0.000 1.051 98 V CA 1.730 64.028 62.300 -0.003 0.000 1.048 98 V CB -0.635 31.228 31.823 0.065 0.000 0.666 98 V HN 0.364 nan 8.190 nan 0.000 0.456 99 K N -0.656 119.557 120.400 -0.312 0.000 2.002 99 K HA -0.240 4.083 4.320 0.005 0.000 0.209 99 K C 2.257 178.794 176.600 -0.104 0.000 1.048 99 K CA 2.071 58.000 56.287 -0.597 0.000 0.930 99 K CB -0.396 31.684 32.500 -0.701 0.000 0.714 99 K HN 0.504 nan 8.250 nan 0.000 0.438 100 Y N 1.138 121.360 120.300 -0.130 0.000 2.181 100 Y HA -0.161 4.392 4.550 0.004 0.000 0.288 100 Y C 1.613 177.535 175.900 0.036 0.000 1.146 100 Y CA 1.496 59.575 58.100 -0.035 0.000 1.164 100 Y CB -0.061 38.358 38.460 -0.069 0.000 0.982 100 Y HN 0.022 nan 8.280 nan 0.000 0.515 101 L N -1.172 120.085 121.223 0.056 0.000 2.201 101 L HA -0.162 4.181 4.340 0.005 0.000 0.212 101 L C 2.136 179.111 176.870 0.175 0.000 1.105 101 L CA 0.690 55.584 54.840 0.091 0.000 0.775 101 L CB -0.459 41.586 42.059 -0.024 0.000 0.913 101 L HN 0.163 nan 8.230 nan 0.000 0.440 102 V N -0.757 119.214 119.914 0.095 0.000 2.535 102 V HA -0.155 3.967 4.120 0.005 0.000 0.246 102 V C 2.513 178.627 176.094 0.033 0.000 1.045 102 V CA 1.743 64.078 62.300 0.060 0.000 1.058 102 V CB 0.162 31.981 31.823 -0.007 0.000 0.689 102 V HN 0.564 nan 8.190 nan 0.000 0.461 103 S N -0.933 114.807 115.700 0.066 0.000 2.439 103 S HA -0.002 4.471 4.470 0.005 0.000 0.224 103 S C 1.696 176.301 174.600 0.008 0.000 1.029 103 S CA 0.512 58.788 58.200 0.127 0.000 0.946 103 S CB -0.025 63.298 63.200 0.205 0.000 0.797 103 S HN 0.512 nan 8.310 nan 0.000 0.504 104 E N 0.845 120.932 120.200 -0.188 0.000 2.290 104 E HA 0.244 4.596 4.350 0.005 0.000 0.197 104 E C 0.980 177.480 176.600 -0.167 0.000 0.948 104 E CA 0.523 56.759 56.400 -0.273 0.000 0.895 104 E CB 0.099 29.373 29.700 -0.710 0.000 0.865 104 E HN 0.298 nan 8.360 nan 0.000 0.486 105 K N 0.174 120.511 120.400 -0.106 0.000 2.399 105 K HA 0.189 4.512 4.320 0.005 0.000 0.204 105 K C 0.269 176.793 176.600 -0.125 0.000 1.023 105 K CA 0.172 56.447 56.287 -0.019 0.000 1.127 105 K CB 0.898 33.521 32.500 0.204 0.000 0.856 105 K HN 0.185 nan 8.250 nan 0.000 0.514 106 G N 2.124 110.891 108.800 -0.056 0.000 2.393 106 G HA2 -0.279 3.683 3.960 0.005 0.000 0.299 106 G HA3 -0.279 3.683 3.960 0.005 0.000 0.299 106 G C -0.335 174.454 174.900 -0.185 0.000 0.990 106 G CA 0.117 45.167 45.100 -0.083 0.000 1.118 106 G HN 0.201 nan 8.290 nan 0.000 0.513 107 F N -0.252 119.690 119.950 -0.014 0.000 2.399 107 F HA 0.570 5.100 4.527 0.004 0.000 0.334 107 F C 1.537 177.322 175.800 -0.026 0.000 1.097 107 F CA 0.226 58.221 58.000 -0.008 0.000 1.076 107 F CB 2.086 41.086 39.000 -0.001 0.000 1.162 107 F HN 0.174 nan 8.300 nan 0.000 0.495 108 T N -2.055 112.586 114.554 0.144 0.000 3.043 108 T HA 0.355 4.708 4.350 0.005 0.000 0.272 108 T C -0.198 174.532 174.700 0.049 0.000 0.990 108 T CA -0.304 61.834 62.100 0.063 0.000 0.897 108 T CB -0.563 68.328 68.868 0.037 0.000 1.111 108 T HN 0.427 nan 8.240 nan 0.000 0.529 109 N N 0.795 119.550 118.700 0.091 0.000 2.240 109 N HA 0.686 5.429 4.740 0.005 0.000 0.302 109 N C -1.998 173.547 175.510 0.057 0.000 1.106 109 N CA -0.796 52.292 53.050 0.063 0.000 0.778 109 N CB 2.372 40.911 38.487 0.087 0.000 1.431 109 N HN 0.109 nan 8.380 nan 0.000 0.479 110 L N 2.090 123.320 121.223 0.011 0.000 2.454 110 L HA 0.502 4.845 4.340 0.005 0.000 0.258 110 L C -1.627 175.227 176.870 -0.027 0.000 1.025 110 L CA -0.703 54.129 54.840 -0.014 0.000 0.901 110 L CB 1.008 43.018 42.059 -0.082 0.000 1.210 110 L HN 0.342 nan 8.230 nan 0.000 0.457 111 V N 5.950 125.884 119.914 0.032 0.000 2.408 111 V HA 0.322 4.445 4.120 0.005 0.000 0.267 111 V C 0.523 176.643 176.094 0.043 0.000 1.047 111 V CA -0.340 61.986 62.300 0.043 0.000 0.937 111 V CB 0.626 32.507 31.823 0.098 0.000 0.999 111 V HN 0.688 nan 8.190 nan 0.000 0.472 112 L N 1.844 123.051 121.223 -0.026 0.000 2.304 112 L HA 0.703 5.046 4.340 0.005 0.000 0.268 112 L C 0.458 177.350 176.870 0.037 0.000 1.010 112 L CA -0.855 53.969 54.840 -0.027 0.000 0.813 112 L CB 1.612 43.479 42.059 -0.321 0.000 1.315 112 L HN 0.426 nan 8.230 nan 0.000 0.445 113 E N 0.609 120.871 120.200 0.103 0.000 2.773 113 E HA 0.029 4.382 4.350 0.005 0.000 0.302 113 E C -0.669 176.069 176.600 0.231 0.000 1.574 113 E CA 0.006 56.515 56.400 0.181 0.000 1.775 113 E CB 0.110 29.998 29.700 0.314 0.000 1.413 113 E HN 0.533 nan 8.360 nan 0.000 0.471 114 E N -0.878 119.396 120.200 0.124 0.000 2.299 114 E HA 0.459 4.811 4.350 0.005 0.000 0.265 114 E C -0.487 176.168 176.600 0.093 0.000 0.911 114 E CA -0.800 55.680 56.400 0.133 0.000 0.789 114 E CB 1.408 31.133 29.700 0.042 0.000 1.246 114 E HN 0.190 nan 8.360 nan 0.000 0.427 115 G N 2.685 111.540 108.800 0.093 0.000 2.340 115 G HA2 -0.114 3.848 3.960 0.005 0.000 0.245 115 G HA3 -0.114 3.848 3.960 0.005 0.000 0.245 115 G C 0.578 175.521 174.900 0.072 0.000 1.294 115 G CA -0.170 44.984 45.100 0.090 0.000 0.896 115 G HN 0.682 nan 8.290 nan 0.000 0.522 116 W N 3.187 124.437 121.300 -0.083 0.000 2.305 116 W HA -0.259 4.405 4.660 0.006 0.000 0.308 116 W C 1.556 178.006 176.519 -0.115 0.000 1.226 116 W CA 2.295 59.567 57.345 -0.122 0.000 1.253 116 W CB -0.162 29.173 29.460 -0.209 0.000 1.146 116 W HN 0.773 nan 8.180 nan 0.000 0.507 117 D N 0.096 120.563 120.400 0.111 0.000 2.084 117 D HA -0.231 4.411 4.640 0.005 0.000 0.196 117 D C 2.071 178.326 176.300 -0.076 0.000 0.985 117 D CA 1.607 55.616 54.000 0.015 0.000 0.826 117 D CB -1.163 39.648 40.800 0.017 0.000 0.978 117 D HN 0.205 nan 8.370 nan 0.000 0.456 118 R N 0.630 121.109 120.500 -0.035 0.000 2.117 118 R HA 0.007 4.350 4.340 0.005 0.000 0.243 118 R C 2.461 178.695 176.300 -0.110 0.000 1.143 118 R CA 1.541 57.624 56.100 -0.027 0.000 0.968 118 R CB -0.545 29.777 30.300 0.036 0.000 0.863 118 R HN 0.311 nan 8.270 nan 0.000 0.444 119 A N 0.975 123.703 122.820 -0.154 0.000 2.067 119 A HA -0.078 4.245 4.320 0.005 0.000 0.219 119 A C 2.077 179.515 177.584 -0.243 0.000 1.158 119 A CA 0.899 52.811 52.037 -0.207 0.000 0.661 119 A CB -0.401 18.445 19.000 -0.256 0.000 0.801 119 A HN 0.201 nan 8.150 nan 0.000 0.452 120 L N -0.705 120.361 121.223 -0.261 0.000 2.131 120 L HA -0.148 4.195 4.340 0.005 0.000 0.210 120 L C 2.307 179.060 176.870 -0.194 0.000 1.092 120 L CA 1.115 55.834 54.840 -0.203 0.000 0.759 120 L CB -0.256 41.721 42.059 -0.136 0.000 0.903 120 L HN 0.351 nan 8.230 nan 0.000 0.435 121 E N -0.432 119.606 120.200 -0.270 0.000 2.385 121 E HA -0.003 4.350 4.350 0.005 0.000 0.194 121 E C 2.251 178.725 176.600 -0.210 0.000 1.013 121 E CA 0.436 56.621 56.400 -0.359 0.000 0.866 121 E CB 0.333 29.467 29.700 -0.943 0.000 0.832 121 E HN 0.504 nan 8.360 nan 0.000 0.500 122 L N 0.489 121.615 121.223 -0.162 0.000 2.162 122 L HA -0.109 4.234 4.340 0.005 0.000 0.205 122 L C 2.210 179.052 176.870 -0.047 0.000 1.086 122 L CA 0.929 55.719 54.840 -0.082 0.000 0.778 122 L CB -0.130 41.861 42.059 -0.113 0.000 0.928 122 L HN 0.034 nan 8.230 nan 0.000 0.446 123 D N 0.440 120.775 120.400 -0.109 0.000 2.097 123 D HA -0.251 4.392 4.640 0.005 0.000 0.195 123 D C 2.262 178.504 176.300 -0.096 0.000 0.989 123 D CA 1.264 55.192 54.000 -0.119 0.000 0.827 123 D CB 0.090 40.789 40.800 -0.168 0.000 0.966 123 D HN 0.006 nan 8.370 nan 0.000 0.456 124 R N -1.340 119.106 120.500 -0.090 0.000 2.103 124 R HA -0.258 4.084 4.340 0.005 0.000 0.242 124 R C 2.280 178.565 176.300 -0.025 0.000 1.142 124 R CA 1.624 57.682 56.100 -0.070 0.000 0.960 124 R CB -0.658 29.601 30.300 -0.068 0.000 0.858 124 R HN 0.353 nan 8.270 nan 0.000 0.439 125 Y N 1.058 121.295 120.300 -0.104 0.000 2.092 125 Y HA -0.213 4.340 4.550 0.004 0.000 0.282 125 Y C 2.171 178.018 175.900 -0.087 0.000 1.126 125 Y CA 1.982 60.033 58.100 -0.081 0.000 1.111 125 Y CB -0.582 37.837 38.460 -0.068 0.000 0.987 125 Y HN 0.011 nan 8.280 nan 0.000 0.489 126 V N -0.760 119.071 119.914 -0.139 0.000 2.546 126 V HA -0.257 3.866 4.120 0.005 0.000 0.254 126 V C 1.939 177.884 176.094 -0.248 0.000 1.076 126 V CA 1.993 64.146 62.300 -0.246 0.000 1.087 126 V CB -1.100 30.647 31.823 -0.127 0.000 0.674 126 V HN 0.484 nan 8.190 nan 0.000 0.470 127 L N 1.076 122.183 121.223 -0.192 0.000 2.117 127 L HA 0.029 4.371 4.340 0.005 0.000 0.200 127 L C 2.889 179.657 176.870 -0.170 0.000 1.110 127 L CA 1.666 56.408 54.840 -0.163 0.000 0.774 127 L CB -1.204 40.775 42.059 -0.133 0.000 0.934 127 L HN 0.466 nan 8.230 nan 0.000 0.456 128 T N -2.766 111.700 114.554 -0.146 0.000 3.113 128 T HA 0.117 4.470 4.350 0.005 0.000 0.256 128 T C 1.500 176.114 174.700 -0.143 0.000 1.131 128 T CA 0.596 62.623 62.100 -0.122 0.000 1.074 128 T CB 0.188 69.008 68.868 -0.080 0.000 0.944 128 T HN 0.609 nan 8.240 nan 0.000 0.516 129 G N 1.558 110.210 108.800 -0.246 0.000 2.220 129 G HA2 -0.311 3.652 3.960 0.005 0.000 0.269 129 G HA3 -0.311 3.652 3.960 0.005 0.000 0.269 129 G C 0.113 174.984 174.900 -0.048 0.000 0.977 129 G CA 0.562 45.480 45.100 -0.303 0.000 0.634 129 G HN 0.689 nan 8.290 nan 0.000 0.539 130 K N 0.475 120.878 120.400 0.006 0.000 2.168 130 K HA 0.550 4.873 4.320 0.005 0.000 0.258 130 K C 0.924 177.621 176.600 0.161 0.000 1.010 130 K CA 0.296 56.624 56.287 0.068 0.000 0.929 130 K CB 0.888 33.402 32.500 0.024 0.000 0.998 130 K HN 1.481 nan 8.250 nan 0.000 0.479 131 G N 0.967 109.846 108.800 0.132 0.000 2.710 131 G HA2 -0.205 3.757 3.960 0.005 0.000 0.668 131 G HA3 -0.205 3.757 3.960 0.005 0.000 0.668 131 G C -1.283 173.679 174.900 0.104 0.000 1.320 131 G CA -0.780 44.398 45.100 0.130 0.000 0.860 131 G HN 0.617 nan 8.290 nan 0.000 0.538 132 N N 0.827 119.564 118.700 0.061 0.000 2.623 132 N HA 0.588 5.331 4.740 0.005 0.000 0.256 132 N C -1.050 174.413 175.510 -0.078 0.000 1.045 132 N CA -2.020 51.003 53.050 -0.044 0.000 0.863 132 N CB 1.947 40.413 38.487 -0.034 0.000 1.182 132 N HN 0.092 nan 8.380 nan 0.000 0.523 133 P HA -0.182 nan 4.420 nan 0.000 0.214 133 P C 1.300 178.514 177.300 -0.143 0.000 1.163 133 P CA 1.593 64.548 63.100 -0.241 0.000 0.889 133 P CB 0.156 31.531 31.700 -0.541 0.000 0.790 134 S N -1.015 114.588 115.700 -0.163 0.000 2.462 134 S HA -0.245 4.228 4.470 0.005 0.000 0.243 134 S C 1.907 176.416 174.600 -0.152 0.000 1.003 134 S CA 1.073 59.199 58.200 -0.124 0.000 0.970 134 S CB -1.043 62.099 63.200 -0.097 0.000 0.762 134 S HN 0.174 nan 8.310 nan 0.000 0.510 135 Q N 0.272 119.924 119.800 -0.247 0.000 2.187 135 Q HA 0.001 4.344 4.340 0.005 0.000 0.199 135 Q C 1.512 177.213 176.000 -0.499 0.000 0.957 135 Q CA 1.083 56.643 55.803 -0.405 0.000 0.857 135 Q CB -0.263 28.130 28.738 -0.575 0.000 0.929 135 Q HN 0.819 nan 8.270 nan 0.000 0.453 136 H N -0.815 118.215 119.070 -0.067 0.000 2.592 136 H HA 0.226 4.785 4.556 0.005 0.000 0.265 136 H C 0.636 175.935 175.328 -0.048 0.000 0.955 136 H CA -0.083 55.931 56.048 -0.057 0.000 1.175 136 H CB 0.725 30.446 29.762 -0.068 0.000 1.433 136 H HN 0.087 nan 8.280 nan 0.000 0.537 137 L N 1.540 122.772 121.223 0.016 0.000 2.436 137 L HA 0.083 4.426 4.340 0.005 0.000 0.265 137 L C 0.729 177.610 176.870 0.018 0.000 1.168 137 L CA -0.071 54.786 54.840 0.029 0.000 0.815 137 L CB 0.769 42.832 42.059 0.008 0.000 1.109 137 L HN -0.045 nan 8.230 nan 0.000 0.462 138 T N 3.198 117.782 114.554 0.051 0.000 2.919 138 T HA 0.043 4.396 4.350 0.005 0.000 0.302 138 T C -1.503 173.111 174.700 -0.144 0.000 1.031 138 T CA -0.825 61.240 62.100 -0.058 0.000 1.127 138 T CB 1.227 70.024 68.868 -0.120 0.000 0.952 138 T HN 0.459 nan 8.240 nan 0.000 0.540 139 P HA -0.213 nan 4.420 nan 0.000 0.222 139 P C 1.650 178.784 177.300 -0.277 0.000 1.159 139 P CA 0.758 63.749 63.100 -0.182 0.000 0.920 139 P CB -0.051 31.542 31.700 -0.179 0.000 0.793 140 V N -1.730 117.882 119.914 -0.504 0.000 2.392 140 V HA -0.219 3.904 4.120 0.005 0.000 0.249 140 V C 1.624 177.568 176.094 -0.251 0.000 1.059 140 V CA 1.881 63.772 62.300 -0.682 0.000 1.051 140 V CB -1.083 30.194 31.823 -0.910 0.000 0.658 140 V HN -0.063 nan 8.190 nan 0.000 0.455 141 F N 0.495 120.400 119.950 -0.075 0.000 2.773 141 F HA 0.312 4.842 4.527 0.004 0.000 0.304 141 F C 1.439 177.184 175.800 -0.092 0.000 1.129 141 F CA -0.356 57.601 58.000 -0.071 0.000 1.378 141 F CB -0.667 38.258 39.000 -0.125 0.000 1.095 141 F HN 0.118 nan 8.300 nan 0.000 0.565 142 K N 1.601 122.048 120.400 0.077 0.000 2.715 142 K HA 0.120 4.443 4.320 0.005 0.000 0.248 142 K C 0.379 177.025 176.600 0.078 0.000 1.276 142 K CA -0.035 56.272 56.287 0.033 0.000 1.209 142 K CB -0.601 31.895 32.500 -0.006 0.000 1.509 142 K HN 0.152 nan 8.250 nan 0.000 0.261 143 T N -3.301 111.307 114.554 0.089 0.000 2.940 143 T HA 0.267 4.619 4.350 0.005 0.000 0.288 143 T C 1.034 175.786 174.700 0.087 0.000 1.033 143 T CA -1.094 61.097 62.100 0.151 0.000 1.033 143 T CB 2.126 71.163 68.868 0.282 0.000 1.079 143 T HN 0.078 nan 8.240 nan 0.000 0.496 144 K N 0.237 120.722 120.400 0.142 0.000 2.103 144 K HA -0.078 4.245 4.320 0.005 0.000 0.207 144 K C 0.659 177.317 176.600 0.096 0.000 1.048 144 K CA 1.288 57.647 56.287 0.119 0.000 0.930 144 K CB -0.095 32.502 32.500 0.163 0.000 0.716 144 K HN 0.662 nan 8.250 nan 0.000 0.444 148 D N 1.056 121.476 120.400 0.033 0.000 2.077 148 D HA -0.113 4.529 4.640 0.005 0.000 0.196 148 D C 1.983 178.318 176.300 0.059 0.000 0.986 148 D CA 1.765 55.837 54.000 0.119 0.000 0.829 148 D CB 0.283 41.202 40.800 0.198 0.000 0.983 148 D HN 0.134 nan 8.370 nan 0.000 0.453 149 L N 1.136 122.261 121.223 -0.164 0.000 2.051 149 L HA -0.197 4.146 4.340 0.005 0.000 0.214 149 L C 2.321 179.084 176.870 -0.177 0.000 1.076 149 L CA 1.490 56.038 54.840 -0.486 0.000 0.758 149 L CB -0.491 41.222 42.059 -0.576 0.000 0.890 149 L HN 0.030 nan 8.230 nan 0.000 0.433 150 L N -0.874 120.285 121.223 -0.107 0.000 2.141 150 L HA -0.178 4.164 4.340 0.005 0.000 0.209 150 L C 2.186 179.170 176.870 0.190 0.000 1.094 150 L CA 1.387 56.242 54.840 0.025 0.000 0.763 150 L CB -0.576 41.493 42.059 0.017 0.000 0.908 150 L HN 0.369 nan 8.230 nan 0.000 0.437 151 D N -0.725 119.799 120.400 0.207 0.000 2.117 151 D HA -0.259 4.383 4.640 0.005 0.000 0.198 151 D C 1.930 178.315 176.300 0.140 0.000 0.982 151 D CA 0.942 55.072 54.000 0.217 0.000 0.828 151 D CB -0.092 40.833 40.800 0.209 0.000 0.967 151 D HN 0.324 nan 8.370 nan 0.000 0.464 152 W N 0.873 122.187 121.300 0.023 0.000 2.374 152 W HA -0.047 4.616 4.660 0.004 0.000 0.288 152 W C 1.684 178.204 176.519 0.002 0.000 1.218 152 W CA 1.118 58.488 57.345 0.041 0.000 1.245 152 W CB -0.201 29.320 29.460 0.100 0.000 1.126 152 W HN -0.012 nan 8.180 nan 0.000 0.545 153 I N 0.440 120.919 120.570 -0.151 0.000 2.315 153 I HA -0.246 3.927 4.170 0.005 0.000 0.248 153 I C 2.688 178.591 176.117 -0.357 0.000 1.117 153 I CA 1.485 62.534 61.300 -0.419 0.000 1.404 153 I CB -0.673 37.228 38.000 -0.164 0.000 1.071 153 I HN -0.002 nan 8.210 nan 0.000 0.419 154 R N 0.942 121.288 120.500 -0.257 0.000 2.092 154 R HA -0.172 4.171 4.340 0.005 0.000 0.231 154 R C 2.247 178.401 176.300 -0.244 0.000 1.119 154 R CA 1.349 57.274 56.100 -0.291 0.000 0.970 154 R CB -0.037 30.005 30.300 -0.430 0.000 0.864 154 R HN 0.419 nan 8.270 nan 0.000 0.440 155 Q N -0.710 118.951 119.800 -0.231 0.000 2.020 155 Q HA -0.240 4.103 4.340 0.005 0.000 0.202 155 Q C 1.925 177.803 176.000 -0.202 0.000 0.982 155 Q CA 1.914 57.610 55.803 -0.178 0.000 0.838 155 Q CB -0.328 28.343 28.738 -0.112 0.000 0.899 155 Q HN 0.427 nan 8.270 nan 0.000 0.423 156 Y N 1.651 121.604 120.300 -0.578 0.000 2.224 156 Y HA -0.179 4.373 4.550 0.005 0.000 0.289 156 Y C 1.441 177.127 175.900 -0.358 0.000 1.146 156 Y CA 1.552 59.300 58.100 -0.588 0.000 1.182 156 Y CB -0.287 37.518 38.460 -1.091 0.000 0.983 156 Y HN 0.114 nan 8.280 nan 0.000 0.524 157 N N -0.304 118.317 118.700 -0.131 0.000 2.512 157 N HA -0.048 4.695 4.740 0.005 0.000 0.183 157 N C 1.689 177.122 175.510 -0.127 0.000 1.073 157 N CA 0.369 53.352 53.050 -0.111 0.000 0.911 157 N CB -0.062 38.352 38.487 -0.122 0.000 0.964 157 N HN 0.487 nan 8.380 nan 0.000 0.447 158 A N 0.997 123.740 122.820 -0.129 0.000 1.878 158 A HA -0.038 4.285 4.320 0.005 0.000 0.213 158 A C 1.083 178.611 177.584 -0.093 0.000 1.192 158 A CA 0.247 52.220 52.037 -0.107 0.000 0.619 158 A CB -0.221 18.718 19.000 -0.101 0.000 0.837 158 A HN 0.188 nan 8.150 nan 0.000 0.446 159 N N 1.046 119.699 118.700 -0.079 0.000 2.386 159 N HA 0.028 4.771 4.740 0.005 0.000 0.273 159 N C -2.049 173.371 175.510 -0.151 0.000 1.331 159 N CA -0.993 51.989 53.050 -0.112 0.000 0.891 159 N CB 0.939 39.344 38.487 -0.137 0.000 1.139 159 N HN 0.012 nan 8.380 nan 0.000 0.487 160 P HA -0.101 nan 4.420 nan 0.000 0.225 160 P C 1.032 178.235 177.300 -0.161 0.000 1.148 160 P CA 0.939 63.964 63.100 -0.126 0.000 0.779 160 P CB 0.352 31.993 31.700 -0.099 0.000 0.780 161 K N -0.094 120.157 120.400 -0.249 0.000 2.097 161 K HA -0.134 4.189 4.320 0.005 0.000 0.206 161 K C 0.409 176.832 176.600 -0.296 0.000 1.049 161 K CA 1.079 57.192 56.287 -0.290 0.000 0.933 161 K CB -1.162 31.107 32.500 -0.385 0.000 0.717 161 K HN 0.268 nan 8.250 nan 0.000 0.442 162 H N 0.553 119.466 119.070 -0.262 0.000 3.356 162 H HA 0.054 4.613 4.556 0.005 0.000 0.260 162 H C 0.408 175.613 175.328 -0.205 0.000 1.570 162 H CA -0.403 55.444 56.048 -0.335 0.000 1.547 162 H CB 0.591 29.901 29.762 -0.752 0.000 1.774 162 H HN 0.016 nan 8.280 nan 0.000 0.542 163 K N 0.410 120.790 120.400 -0.033 0.000 2.360 163 K HA -0.029 4.293 4.320 0.005 0.000 0.201 163 K C 0.566 177.162 176.600 -0.008 0.000 1.046 163 K CA 0.445 56.715 56.287 -0.029 0.000 0.945 163 K CB 0.480 32.962 32.500 -0.030 0.000 0.750 163 K HN 0.203 nan 8.250 nan 0.000 0.464 164 S N 1.579 117.294 115.700 0.024 0.000 2.528 164 S HA 0.198 4.671 4.470 0.005 0.000 0.303 164 S C -0.916 173.732 174.600 0.080 0.000 1.123 164 S CA -0.806 57.418 58.200 0.041 0.000 1.138 164 S CB 0.064 63.295 63.200 0.051 0.000 0.984 164 S HN -0.040 nan 8.310 nan 0.000 0.474 165 K N 2.359 122.781 120.400 0.036 0.000 2.382 165 K HA 0.196 4.519 4.320 0.005 0.000 0.275 165 K C -0.184 176.432 176.600 0.025 0.000 1.009 165 K CA -0.233 56.077 56.287 0.037 0.000 0.970 165 K CB 0.556 33.040 32.500 -0.026 0.000 0.934 165 K HN 0.343 nan 8.250 nan 0.000 0.479 166 V N 5.310 125.230 119.914 0.009 0.000 2.408 166 V HA 0.154 4.277 4.120 0.005 0.000 0.267 166 V C 0.799 176.850 176.094 -0.072 0.000 1.047 166 V CA -0.586 61.681 62.300 -0.056 0.000 0.937 166 V CB 0.470 32.194 31.823 -0.166 0.000 0.999 166 V HN 0.498 nan 8.190 nan 0.000 0.472 167 R N 3.328 123.796 120.500 -0.054 0.000 2.532 167 R HA 0.671 5.013 4.340 0.005 0.000 0.272 167 R C -0.849 175.408 176.300 -0.072 0.000 1.032 167 R CA -0.646 55.412 56.100 -0.070 0.000 1.089 167 R CB 1.755 32.025 30.300 -0.050 0.000 1.098 167 R HN 0.443 nan 8.270 nan 0.000 0.526 168 V N 3.529 123.384 119.914 -0.099 0.000 2.444 168 V HA 0.405 4.527 4.120 0.005 0.000 0.294 168 V C -0.389 175.623 176.094 -0.137 0.000 1.022 168 V CA -0.646 61.584 62.300 -0.118 0.000 0.850 168 V CB 1.554 33.294 31.823 -0.139 0.000 0.992 168 V HN 0.504 nan 8.190 nan 0.000 0.426 169 I N 3.470 123.969 120.570 -0.118 0.000 2.646 169 I HA 0.804 4.977 4.170 0.005 0.000 0.299 169 I C 0.750 176.780 176.117 -0.144 0.000 1.036 169 I CA 0.028 61.220 61.300 -0.180 0.000 1.074 169 I CB 2.050 40.023 38.000 -0.045 0.000 1.258 169 I HN 0.650 nan 8.210 nan 0.000 0.430 173 I N -0.322 120.263 120.570 0.025 0.000 2.944 173 I HA 0.341 4.514 4.170 0.005 0.000 0.334 173 I C 0.375 176.632 176.117 0.233 0.000 1.420 173 I CA -0.452 60.893 61.300 0.076 0.000 0.856 173 I CB 0.800 38.796 38.000 -0.006 0.000 2.091 173 I HN 0.047 nan 8.210 nan 0.000 0.571 174 Q N 2.074 122.012 119.800 0.229 0.000 2.253 174 Q HA 0.269 4.611 4.340 0.005 0.000 0.210 174 Q C -0.001 176.170 176.000 0.285 0.000 0.907 174 Q CA 0.022 56.000 55.803 0.292 0.000 0.948 174 Q CB 0.212 29.091 28.738 0.235 0.000 1.033 174 Q HN 0.853 nan 8.270 nan 0.000 0.471 175 S N -2.671 113.135 115.700 0.177 0.000 2.707 175 S HA 0.327 4.800 4.470 0.005 0.000 0.270 175 S C -1.260 173.120 174.600 -0.366 0.000 1.031 175 S CA -1.059 57.056 58.200 -0.142 0.000 0.866 175 S CB 0.993 64.172 63.200 -0.035 0.000 1.114 175 S HN -0.087 nan 8.310 nan 0.000 0.465 176 V N 2.726 122.343 119.914 -0.495 0.000 2.675 176 V HA 0.418 4.541 4.120 0.005 0.000 0.266 176 V C -0.274 175.711 176.094 -0.182 0.000 0.974 176 V CA -0.517 61.548 62.300 -0.392 0.000 0.890 176 V CB 0.660 32.128 31.823 -0.591 0.000 1.055 176 V HN 1.092 nan 8.190 nan 0.000 0.477 177 N N 2.377 121.026 118.700 -0.086 0.000 2.347 177 N HA 0.178 4.921 4.740 0.005 0.000 0.253 177 N C 0.773 176.352 175.510 0.116 0.000 1.274 177 N CA -0.331 52.731 53.050 0.021 0.000 0.941 177 N CB 0.688 39.186 38.487 0.018 0.000 1.200 177 N HN 0.520 nan 8.380 nan 0.000 0.514 178 E N -0.729 119.566 120.200 0.158 0.000 2.333 178 E HA -0.181 4.172 4.350 0.005 0.000 0.198 178 E C 0.818 177.504 176.600 0.144 0.000 1.007 178 E CA 0.773 57.307 56.400 0.223 0.000 0.845 178 E CB -0.462 29.306 29.700 0.114 0.000 0.766 178 E HN 0.608 nan 8.360 nan 0.000 0.507 179 N N 0.288 119.027 118.700 0.065 0.000 2.205 179 N HA -0.141 4.602 4.740 0.005 0.000 0.186 179 N C 1.825 177.352 175.510 0.028 0.000 1.015 179 N CA 0.910 53.983 53.050 0.038 0.000 0.862 179 N CB 0.077 38.564 38.487 0.000 0.000 0.986 179 N HN -0.021 nan 8.380 nan 0.000 0.429 180 V N 0.324 120.209 119.914 -0.049 0.000 2.453 180 V HA -0.194 3.929 4.120 0.005 0.000 0.247 180 V C 1.517 177.480 176.094 -0.218 0.000 1.048 180 V CA 1.439 63.639 62.300 -0.166 0.000 1.049 180 V CB -0.718 30.886 31.823 -0.365 0.000 0.672 180 V HN 0.269 nan 8.190 nan 0.000 0.457 181 Y N 0.920 121.201 120.300 -0.033 0.000 2.184 181 Y HA -0.088 4.465 4.550 0.004 0.000 0.290 181 Y C 2.554 178.457 175.900 0.004 0.000 1.129 181 Y CA 1.284 59.367 58.100 -0.029 0.000 1.144 181 Y CB -0.640 37.800 38.460 -0.033 0.000 0.995 181 Y HN 0.271 nan 8.280 nan 0.000 0.513 182 N N 0.319 119.121 118.700 0.171 0.000 2.364 182 N HA -0.145 4.597 4.740 0.005 0.000 0.183 182 N C 1.139 176.718 175.510 0.115 0.000 1.022 182 N CA 0.984 54.107 53.050 0.122 0.000 0.883 182 N CB -0.437 38.107 38.487 0.095 0.000 0.965 182 N HN 0.392 nan 8.380 nan 0.000 0.438 183 N N 0.713 119.474 118.700 0.103 0.000 2.270 183 N HA 0.067 4.810 4.740 0.005 0.000 0.181 183 N C 1.700 177.281 175.510 0.118 0.000 1.016 183 N CA 0.456 53.583 53.050 0.128 0.000 0.870 183 N CB -0.004 38.569 38.487 0.142 0.000 0.979 183 N HN 0.322 nan 8.380 nan 0.000 0.431 184 I N -0.125 120.489 120.570 0.072 0.000 2.480 184 I HA -0.092 4.081 4.170 0.005 0.000 0.251 184 I C 1.473 177.679 176.117 0.149 0.000 1.124 184 I CA 0.347 61.692 61.300 0.075 0.000 1.444 184 I CB 0.020 38.032 38.000 0.020 0.000 1.098 184 I HN 0.027 nan 8.210 nan 0.000 0.428 185 I N 0.796 121.447 120.570 0.136 0.000 2.094 185 I HA -0.224 3.949 4.170 0.005 0.000 0.234 185 I C 2.577 178.772 176.117 0.130 0.000 1.063 185 I CA 1.505 62.878 61.300 0.122 0.000 1.328 185 I CB -1.355 36.705 38.000 0.100 0.000 1.058 185 I HN 0.228 nan 8.210 nan 0.000 0.400 186 E N 0.115 120.390 120.200 0.126 0.000 2.208 186 E HA -0.290 4.063 4.350 0.005 0.000 0.202 186 E C 2.101 178.784 176.600 0.139 0.000 1.014 186 E CA 1.542 58.011 56.400 0.115 0.000 0.819 186 E CB -0.588 29.181 29.700 0.114 0.000 0.735 186 E HN 0.548 nan 8.360 nan 0.000 0.469 187 Y N 0.634 120.982 120.300 0.080 0.000 2.133 187 Y HA -0.059 4.493 4.550 0.004 0.000 0.287 187 Y C 1.604 177.562 175.900 0.097 0.000 1.134 187 Y CA 1.069 59.228 58.100 0.099 0.000 1.133 187 Y CB 0.039 38.571 38.460 0.120 0.000 0.987 187 Y HN -0.101 nan 8.280 nan 0.000 0.502 188 I N 1.784 122.464 120.570 0.183 0.000 2.546 188 I HA -0.002 4.170 4.170 0.005 0.000 0.275 188 I C 1.089 177.229 176.117 0.038 0.000 1.032 188 I CA 0.845 62.206 61.300 0.102 0.000 2.040 188 I CB -0.410 37.680 38.000 0.150 0.000 1.464 188 I HN 0.302 nan 8.210 nan 0.000 0.865 189 K N 1.126 121.514 120.400 -0.020 0.000 2.765 189 K HA 0.175 4.498 4.320 0.005 0.000 0.168 189 K C 1.642 178.211 176.600 -0.051 0.000 1.849 189 K CA 0.612 56.890 56.287 -0.016 0.000 1.350 189 K CB -0.049 32.458 32.500 0.011 0.000 2.021 189 K HN 0.260 nan 8.250 nan 0.000 0.603 190 A N 0.882 123.641 122.820 -0.102 0.000 1.984 190 A HA 0.054 4.377 4.320 0.005 0.000 0.214 190 A C 1.118 178.603 177.584 -0.165 0.000 1.173 190 A CA 1.335 53.299 52.037 -0.122 0.000 0.673 190 A CB -0.217 18.702 19.000 -0.135 0.000 0.830 190 A HN 0.397 nan 8.150 nan 0.000 0.453 191 N N -1.029 117.518 118.700 -0.254 0.000 2.227 191 N HA 0.100 4.843 4.740 0.005 0.000 0.196 191 N C 0.106 175.563 175.510 -0.088 0.000 1.142 191 N CA 0.133 53.056 53.050 -0.212 0.000 0.887 191 N CB 0.632 38.883 38.487 -0.393 0.000 1.022 191 N HN 0.316 nan 8.380 nan 0.000 0.500 192 N N 0.095 118.759 118.700 -0.060 0.000 2.728 192 N HA -0.041 4.702 4.740 0.005 0.000 0.221 192 N C -1.313 174.194 175.510 -0.004 0.000 1.412 192 N CA 0.103 53.147 53.050 -0.010 0.000 1.003 192 N CB 0.069 38.578 38.487 0.038 0.000 1.525 192 N HN -0.115 nan 8.380 nan 0.000 0.552 193 S N 1.253 116.944 115.700 -0.016 0.000 3.232 193 S HA 0.101 4.574 4.470 0.005 0.000 0.298 193 S C 0.965 175.561 174.600 -0.007 0.000 1.159 193 S CA 0.651 58.847 58.200 -0.007 0.000 1.240 193 S CB -0.076 63.117 63.200 -0.011 0.000 1.584 193 S HN 0.553 nan 8.310 nan 0.000 0.558 194 K N 2.934 123.334 120.400 -0.000 0.000 1.992 194 K HA 0.236 4.559 4.320 0.005 0.000 0.130 194 K C 0.801 177.403 176.600 0.003 0.000 2.094 194 K CA 0.157 56.440 56.287 -0.007 0.000 1.087 194 K CB -0.799 31.686 32.500 -0.025 0.000 2.189 194 K HN 0.496 nan 8.250 nan 0.000 0.437 195 L N 1.066 122.301 121.223 0.019 0.000 2.416 195 L HA 0.160 4.503 4.340 0.005 0.000 0.216 195 L C 1.739 178.634 176.870 0.041 0.000 1.098 195 L CA 0.260 55.121 54.840 0.036 0.000 0.840 195 L CB -0.112 41.985 42.059 0.063 0.000 0.981 195 L HN 0.142 nan 8.230 nan 0.000 0.462 196 L N 1.493 122.739 121.223 0.038 0.000 2.034 196 L HA -0.188 4.154 4.340 0.005 0.000 0.217 196 L C -0.541 176.348 176.870 0.031 0.000 1.077 196 L CA 2.411 57.275 54.840 0.039 0.000 0.769 196 L CB -1.322 40.755 42.059 0.031 0.000 0.890 196 L HN 0.103 nan 8.230 nan 0.000 0.435 197 P HA -0.131 nan 4.420 nan 0.000 0.222 197 P C 1.307 178.618 177.300 0.019 0.000 1.147 197 P CA 1.023 64.133 63.100 0.016 0.000 0.790 197 P CB 0.051 31.756 31.700 0.010 0.000 0.780 198 R N -0.380 120.135 120.500 0.024 0.000 2.090 198 R HA 0.028 4.371 4.340 0.005 0.000 0.219 198 R C 1.948 178.269 176.300 0.034 0.000 1.100 198 R CA 1.149 57.265 56.100 0.027 0.000 0.991 198 R CB -1.435 28.882 30.300 0.028 0.000 0.893 198 R HN 0.024 nan 8.270 nan 0.000 0.443 199 V N 0.436 120.377 119.914 0.044 0.000 2.599 199 V HA 0.013 4.136 4.120 0.005 0.000 0.245 199 V C 1.776 177.899 176.094 0.049 0.000 1.046 199 V CA 1.822 64.154 62.300 0.053 0.000 1.065 199 V CB -0.126 31.738 31.823 0.069 0.000 0.703 199 V HN 0.526 nan 8.190 nan 0.000 0.464 200 E N -0.246 119.979 120.200 0.042 0.000 2.401 200 E HA -0.281 4.072 4.350 0.005 0.000 0.199 200 E C 1.917 178.527 176.600 0.016 0.000 1.023 200 E CA 1.189 57.607 56.400 0.030 0.000 0.859 200 E CB 0.099 29.815 29.700 0.027 0.000 0.780 200 E HN 0.766 nan 8.360 nan 0.000 0.523 201 E N 0.989 121.200 120.200 0.020 0.000 2.072 201 E HA -0.136 4.217 4.350 0.005 0.000 0.190 201 E C 1.539 178.150 176.600 0.018 0.000 0.982 201 E CA 1.464 57.873 56.400 0.014 0.000 0.803 201 E CB 0.140 29.849 29.700 0.015 0.000 0.755 201 E HN 0.150 nan 8.360 nan 0.000 0.453 202 K N -0.036 120.383 120.400 0.031 0.000 2.137 202 K HA 0.013 4.336 4.320 0.005 0.000 0.202 202 K C 2.198 178.825 176.600 0.044 0.000 1.052 202 K CA 1.173 57.490 56.287 0.050 0.000 0.961 202 K CB -0.258 32.279 32.500 0.062 0.000 0.741 202 K HN 0.292 nan 8.250 nan 0.000 0.452 203 I N -0.284 120.295 120.570 0.014 0.000 2.439 203 I HA -0.115 4.058 4.170 0.005 0.000 0.251 203 I C 2.115 178.111 176.117 -0.203 0.000 1.139 203 I CA 1.337 62.587 61.300 -0.082 0.000 1.438 203 I CB -0.263 37.737 38.000 0.000 0.000 1.085 203 I HN -0.093 nan 8.210 nan 0.000 0.427 204 K N 1.366 121.709 120.400 -0.094 0.000 2.009 204 K HA -0.090 4.233 4.320 0.005 0.000 0.210 204 K C 2.159 178.717 176.600 -0.071 0.000 1.049 204 K CA 1.712 57.945 56.287 -0.090 0.000 0.929 204 K CB -0.697 31.781 32.500 -0.036 0.000 0.714 204 K HN 0.515 nan 8.250 nan 0.000 0.440 205 G N 0.254 109.056 108.800 0.003 0.000 2.679 205 G HA2 -0.095 3.868 3.960 0.005 0.000 0.212 205 G HA3 -0.095 3.868 3.960 0.005 0.000 0.212 205 G C 1.259 176.252 174.900 0.156 0.000 1.137 205 G CA 0.146 45.303 45.100 0.096 0.000 0.787 205 G HN 0.187 nan 8.290 nan 0.000 0.534 206 L N -0.274 120.952 121.223 0.005 0.000 2.221 206 L HA 0.241 4.584 4.340 0.005 0.000 0.202 206 L C 2.664 179.382 176.870 -0.254 0.000 1.074 206 L CA 0.083 54.882 54.840 -0.068 0.000 0.795 206 L CB -0.155 41.904 42.059 0.000 0.000 0.960 206 L HN 0.129 nan 8.230 nan 0.000 0.458 207 I N 1.147 121.429 120.570 -0.480 0.000 2.103 207 I HA -0.298 3.875 4.170 0.005 0.000 0.241 207 I C -0.428 175.577 176.117 -0.186 0.000 1.036 207 I CA 1.830 62.856 61.300 -0.457 0.000 1.300 207 I CB -1.755 35.996 38.000 -0.415 0.000 1.010 207 I HN 0.278 nan 8.210 nan 0.000 0.406 208 P HA -0.055 nan 4.420 nan 0.000 0.239 208 P C 1.124 178.392 177.300 -0.053 0.000 1.184 208 P CA 1.175 64.233 63.100 -0.070 0.000 0.760 208 P CB -0.089 31.584 31.700 -0.046 0.000 0.884 209 V N -3.660 116.201 119.914 -0.089 0.000 3.578 209 V HA 0.193 4.316 4.120 0.005 0.000 0.290 209 V C 1.559 177.750 176.094 0.161 0.000 1.376 209 V CA 0.941 63.230 62.300 -0.018 0.000 1.083 209 V CB -0.917 30.736 31.823 -0.283 0.000 0.911 209 V HN 0.150 nan 8.190 nan 0.000 0.433 210 T N -2.287 112.249 114.554 -0.030 0.000 3.084 210 T HA 0.181 4.533 4.350 0.005 0.000 0.270 210 T C 1.381 175.864 174.700 -0.361 0.000 1.008 210 T CA 0.324 62.226 62.100 -0.330 0.000 0.900 210 T CB -0.015 68.501 68.868 -0.587 0.000 1.084 210 T HN 0.650 nan 8.240 nan 0.000 0.538 211 K N 1.794 122.130 120.400 -0.106 0.000 2.442 211 K HA 0.101 4.424 4.320 0.005 0.000 0.198 211 K C 0.080 176.666 176.600 -0.023 0.000 1.044 211 K CA 1.103 57.350 56.287 -0.066 0.000 0.948 211 K CB -0.504 31.985 32.500 -0.018 0.000 0.762 211 K HN 0.685 nan 8.250 nan 0.000 0.472 215 T N 0.650 115.277 114.554 0.122 0.000 2.946 215 T HA -0.058 4.295 4.350 0.005 0.000 0.271 215 T C 0.963 175.753 174.700 0.150 0.000 1.104 215 T CA 1.101 63.267 62.100 0.109 0.000 1.114 215 T CB -0.125 68.803 68.868 0.101 0.000 0.867 215 T HN 0.195 nan 8.240 nan 0.000 0.513 216 F N 1.123 121.105 119.950 0.053 0.000 2.399 216 F HA 0.231 4.761 4.527 0.004 0.000 0.282 216 F C 2.188 177.978 175.800 -0.016 0.000 1.027 216 F CA 0.300 58.318 58.000 0.030 0.000 1.333 216 F CB 0.201 39.250 39.000 0.082 0.000 1.132 216 F HN -0.157 nan 8.300 nan 0.000 0.590 217 E N 0.377 120.658 120.200 0.135 0.000 2.333 217 E HA -0.158 4.195 4.350 0.005 0.000 0.200 217 E C 1.064 177.628 176.600 -0.061 0.000 1.010 217 E CA 1.130 57.534 56.400 0.006 0.000 0.841 217 E CB -0.573 29.108 29.700 -0.032 0.000 0.757 217 E HN 0.334 nan 8.360 nan 0.000 0.508 218 S N -0.197 115.469 115.700 -0.057 0.000 2.979 218 S HA 0.406 4.879 4.470 0.005 0.000 0.210 218 S C 0.524 175.069 174.600 -0.092 0.000 1.364 218 S CA -0.518 57.645 58.200 -0.062 0.000 1.208 218 S CB -0.151 63.031 63.200 -0.031 0.000 1.167 218 S HN -0.018 nan 8.310 nan 0.000 0.519 219 L N 0.110 121.245 121.223 -0.146 0.000 2.931 219 L HA 0.650 4.993 4.340 0.005 0.000 0.237 219 L C 1.175 177.978 176.870 -0.112 0.000 1.986 219 L CA -0.531 54.220 54.840 -0.149 0.000 2.186 219 L CB 0.546 42.444 42.059 -0.268 0.000 2.326 219 L HN 0.540 nan 8.230 nan 0.000 0.575 220 T N -3.555 110.934 114.554 -0.108 0.000 3.431 220 T HA 0.048 4.400 4.350 0.005 0.000 0.103 220 T C 0.713 175.373 174.700 -0.065 0.000 0.673 220 T CA -0.249 61.807 62.100 -0.074 0.000 0.668 220 T CB 0.317 69.154 68.868 -0.052 0.000 0.990 220 T HN 0.106 nan 8.240 nan 0.000 0.227 221 K N 1.409 121.776 120.400 -0.055 0.000 2.352 221 K HA 0.362 4.685 4.320 0.005 0.000 0.194 221 K C 1.832 178.393 176.600 -0.065 0.000 1.038 221 K CA 0.726 56.983 56.287 -0.050 0.000 1.023 221 K CB -0.030 32.443 32.500 -0.045 0.000 0.840 221 K HN 0.477 nan 8.250 nan 0.000 0.519 222 E N 0.915 121.073 120.200 -0.070 0.000 2.017 222 E HA -0.218 4.134 4.350 0.005 0.000 0.193 222 E C 1.669 178.269 176.600 -0.001 0.000 0.997 222 E CA 1.940 58.289 56.400 -0.085 0.000 0.804 222 E CB -0.108 29.615 29.700 0.038 0.000 0.757 222 E HN 0.539 nan 8.360 nan 0.000 0.448 223 E N 1.306 121.465 120.200 -0.068 0.000 2.007 223 E HA -0.236 4.117 4.350 0.005 0.000 0.194 223 E C 1.841 178.472 176.600 0.052 0.000 0.999 223 E CA 1.144 57.435 56.400 -0.181 0.000 0.811 223 E CB -0.346 29.040 29.700 -0.524 0.000 0.762 223 E HN -0.016 nan 8.360 nan 0.000 0.450 224 K N 0.109 120.511 120.400 0.002 0.000 2.589 224 K HA -0.116 4.207 4.320 0.005 0.000 0.195 224 K C 0.929 177.546 176.600 0.029 0.000 1.040 224 K CA 0.666 56.971 56.287 0.030 0.000 0.950 224 K CB 0.254 32.755 32.500 0.001 0.000 0.781 224 K HN 0.167 nan 8.250 nan 0.000 0.486 225 E N -0.615 119.597 120.200 0.019 0.000 4.296 225 E HA 0.031 4.384 4.350 0.005 0.000 0.184 225 E C 0.720 177.308 176.600 -0.019 0.000 1.198 225 E CA -0.131 56.265 56.400 -0.007 0.000 0.767 225 E CB -0.106 29.568 29.700 -0.044 0.000 2.656 225 E HN -0.146 nan 8.360 nan 0.000 0.516 226 K N 0.096 120.425 120.400 -0.119 0.000 2.097 226 K HA -0.293 4.030 4.320 0.005 0.000 0.223 226 K C 2.193 178.725 176.600 -0.113 0.000 1.049 226 K CA 2.608 58.774 56.287 -0.202 0.000 0.956 226 K CB -0.520 31.721 32.500 -0.431 0.000 0.746 226 K HN 0.154 nan 8.250 nan 0.000 0.461 227 Y N 0.159 120.526 120.300 0.111 0.000 2.181 227 Y HA -0.187 4.365 4.550 0.005 0.000 0.288 227 Y C 2.370 178.384 175.900 0.190 0.000 1.146 227 Y CA 1.067 59.287 58.100 0.200 0.000 1.164 227 Y CB -0.737 37.951 38.460 0.380 0.000 0.982 227 Y HN -0.078 nan 8.280 nan 0.000 0.515 228 V N -0.186 119.922 119.914 0.324 0.000 2.237 228 V HA -0.279 3.844 4.120 0.005 0.000 0.245 228 V C 2.381 178.544 176.094 0.115 0.000 1.046 228 V CA 1.445 63.865 62.300 0.199 0.000 1.007 228 V CB -0.804 31.110 31.823 0.152 0.000 0.638 228 V HN 0.317 nan 8.190 nan 0.000 0.445 229 L N -0.195 121.078 121.223 0.084 0.000 2.131 229 L HA -0.159 4.184 4.340 0.005 0.000 0.210 229 L C 2.298 179.198 176.870 0.050 0.000 1.092 229 L CA 1.865 56.734 54.840 0.048 0.000 0.759 229 L CB -1.407 40.667 42.059 0.025 0.000 0.903 229 L HN 0.448 nan 8.230 nan 0.000 0.435 230 D N -0.063 120.382 120.400 0.075 0.000 2.144 230 D HA -0.101 4.542 4.640 0.005 0.000 0.200 230 D C 2.163 178.514 176.300 0.084 0.000 0.978 230 D CA 1.316 55.363 54.000 0.079 0.000 0.833 230 D CB 0.426 41.292 40.800 0.109 0.000 0.961 230 D HN 0.249 nan 8.370 nan 0.000 0.470 231 A N 1.296 124.175 122.820 0.099 0.000 1.933 231 A HA -0.204 4.119 4.320 0.005 0.000 0.218 231 A C 2.090 179.681 177.584 0.013 0.000 1.175 231 A CA 1.347 53.419 52.037 0.059 0.000 0.628 231 A CB -0.305 18.723 19.000 0.046 0.000 0.814 231 A HN 0.149 nan 8.150 nan 0.000 0.444 232 K N -0.991 119.418 120.400 0.016 0.000 2.057 232 K HA -0.082 4.240 4.320 0.005 0.000 0.206 232 K C 1.993 178.596 176.600 0.006 0.000 1.050 232 K CA 1.663 57.949 56.287 -0.001 0.000 0.935 232 K CB -0.416 32.088 32.500 0.005 0.000 0.715 232 K HN 0.417 nan 8.250 nan 0.000 0.439 233 T N 1.587 116.153 114.554 0.020 0.000 2.881 233 T HA -0.061 4.292 4.350 0.005 0.000 0.270 233 T C 1.803 176.519 174.700 0.028 0.000 1.068 233 T CA 0.962 63.077 62.100 0.025 0.000 1.131 233 T CB -0.106 68.779 68.868 0.028 0.000 0.871 233 T HN 0.147 nan 8.240 nan 0.000 0.479 234 I N 0.139 120.724 120.570 0.025 0.000 2.406 234 I HA -0.050 4.123 4.170 0.005 0.000 0.249 234 I C 2.640 178.756 176.117 -0.002 0.000 1.122 234 I CA 0.653 61.966 61.300 0.023 0.000 1.431 234 I CB -0.176 37.840 38.000 0.028 0.000 1.087 234 I HN 0.154 nan 8.210 nan 0.000 0.424 235 S N 0.259 115.942 115.700 -0.029 0.000 2.414 235 S HA 0.003 4.476 4.470 0.005 0.000 0.227 235 S C 2.146 176.738 174.600 -0.013 0.000 1.022 235 S CA 1.143 59.307 58.200 -0.059 0.000 0.958 235 S CB -0.048 63.096 63.200 -0.094 0.000 0.797 235 S HN 0.456 nan 8.310 nan 0.000 0.493 236 A N 1.265 124.089 122.820 0.007 0.000 1.897 236 A HA 0.089 4.412 4.320 0.005 0.000 0.215 236 A C 2.098 179.714 177.584 0.054 0.000 1.181 236 A CA 1.156 53.209 52.037 0.027 0.000 0.620 236 A CB -0.805 18.208 19.000 0.023 0.000 0.821 236 A HN 0.539 nan 8.150 nan 0.000 0.443 237 L N -0.234 121.023 121.223 0.056 0.000 1.990 237 L HA -0.196 4.147 4.340 0.005 0.000 0.213 237 L C 2.370 179.311 176.870 0.118 0.000 1.072 237 L CA 1.736 56.623 54.840 0.079 0.000 0.755 237 L CB -0.295 41.806 42.059 0.070 0.000 0.889 237 L HN 0.419 nan 8.230 nan 0.000 0.432 238 L N -0.290 121.011 121.223 0.129 0.000 2.187 238 L HA -0.232 4.111 4.340 0.005 0.000 0.213 238 L C 2.490 179.535 176.870 0.293 0.000 1.100 238 L CA 1.203 56.180 54.840 0.229 0.000 0.765 238 L CB -0.469 41.686 42.059 0.160 0.000 0.904 238 L HN 0.408 nan 8.230 nan 0.000 0.437 239 E N 0.200 120.511 120.200 0.185 0.000 2.028 239 E HA -0.190 4.163 4.350 0.005 0.000 0.190 239 E C 2.031 178.691 176.600 0.101 0.000 0.984 239 E CA 1.127 57.620 56.400 0.156 0.000 0.800 239 E CB 0.062 29.818 29.700 0.093 0.000 0.758 239 E HN 0.325 nan 8.360 nan 0.000 0.448 240 E N 0.696 120.954 120.200 0.098 0.000 2.033 240 E HA -0.213 4.140 4.350 0.005 0.000 0.199 240 E C 1.155 177.825 176.600 0.117 0.000 1.011 240 E CA 1.511 57.968 56.400 0.096 0.000 0.815 240 E CB -0.837 28.929 29.700 0.110 0.000 0.755 240 E HN 0.305 nan 8.360 nan 0.000 0.451 241 N N 1.110 119.918 118.700 0.180 0.000 2.441 241 N HA 0.008 4.751 4.740 0.005 0.000 0.225 241 N C 1.090 176.637 175.510 0.061 0.000 1.208 241 N CA 0.096 53.313 53.050 0.278 0.000 0.847 241 N CB 0.230 38.899 38.487 0.302 0.000 1.121 241 N HN 0.170 nan 8.380 nan 0.000 0.479 242 K N 0.444 120.791 120.400 -0.087 0.000 2.025 242 K HA -0.090 4.233 4.320 0.005 0.000 0.207 242 K C 1.379 177.721 176.600 -0.430 0.000 1.049 242 K CA 1.379 57.467 56.287 -0.331 0.000 0.933 242 K CB 0.029 32.404 32.500 -0.208 0.000 0.714 242 K HN 0.250 nan 8.250 nan 0.000 0.438 243 S N -0.411 115.015 115.700 -0.456 0.000 2.595 243 S HA -0.090 4.383 4.470 0.005 0.000 0.235 243 S C 0.564 174.789 174.600 -0.625 0.000 0.974 243 S CA 0.426 58.286 58.200 -0.567 0.000 0.942 243 S CB -0.274 62.521 63.200 -0.675 0.000 0.766 243 S HN 0.381 nan 8.310 nan 0.000 0.536 244 Y N -0.400 119.847 120.300 -0.088 0.000 2.563 244 Y HA 0.512 5.064 4.550 0.004 0.000 0.250 244 Y C 0.824 176.692 175.900 -0.053 0.000 1.126 244 Y CA -0.792 57.275 58.100 -0.054 0.000 1.231 244 Y CB 0.374 38.818 38.460 -0.025 0.000 1.288 244 Y HN 0.187 nan 8.280 nan 0.000 0.537 245 L N 0.345 121.562 121.223 -0.011 0.000 3.202 245 L HA 0.260 4.603 4.340 0.005 0.000 0.278 245 L C 0.337 177.211 176.870 0.007 0.000 1.268 245 L CA -0.014 54.853 54.840 0.046 0.000 1.034 245 L CB 0.211 42.405 42.059 0.225 0.000 1.407 245 L HN 0.195 nan 8.230 nan 0.000 0.581 246 N N 0.880 119.536 118.700 -0.074 0.000 2.780 246 N HA -0.172 4.570 4.740 0.005 0.000 0.248 246 N C 1.253 176.665 175.510 -0.163 0.000 1.102 246 N CA 0.699 53.732 53.050 -0.029 0.000 0.697 246 N CB -0.642 37.928 38.487 0.137 0.000 1.028 246 N HN 0.596 nan 8.380 nan 0.000 0.554 247 G N 0.938 109.441 108.800 -0.495 0.000 2.855 247 G HA2 -0.359 3.604 3.960 0.005 0.000 0.227 247 G HA3 -0.359 3.604 3.960 0.005 0.000 0.227 247 G C 1.232 176.042 174.900 -0.149 0.000 1.245 247 G CA 1.549 46.211 45.100 -0.729 0.000 0.781 247 G HN 0.588 nan 8.290 nan 0.000 0.666 248 K N 1.260 121.627 120.400 -0.054 0.000 2.520 248 K HA -0.028 4.295 4.320 0.005 0.000 0.198 248 K C 1.684 178.351 176.600 0.112 0.000 1.045 248 K CA 0.628 56.947 56.287 0.052 0.000 0.934 248 K CB -0.195 32.316 32.500 0.019 0.000 0.766 248 K HN 0.476 nan 8.250 nan 0.000 0.483 249 S N 0.390 116.173 115.700 0.137 0.000 2.600 249 S HA 0.084 4.557 4.470 0.005 0.000 0.265 249 S C 0.829 175.561 174.600 0.221 0.000 1.325 249 S CA -0.579 57.724 58.200 0.173 0.000 1.002 249 S CB 1.320 64.634 63.200 0.190 0.000 0.921 249 S HN 0.083 nan 8.310 nan 0.000 0.554 250 K N 0.503 121.010 120.400 0.179 0.000 2.155 250 K HA -0.023 4.300 4.320 0.005 0.000 0.203 250 K C 2.058 178.784 176.600 0.210 0.000 1.052 250 K CA 1.276 57.669 56.287 0.177 0.000 0.948 250 K CB -0.134 32.437 32.500 0.118 0.000 0.728 250 K HN 0.786 nan 8.250 nan 0.000 0.448 251 E N 0.171 120.497 120.200 0.211 0.000 2.285 251 E HA -0.098 4.254 4.350 0.005 0.000 0.194 251 E C 1.481 178.141 176.600 0.099 0.000 0.997 251 E CA 0.311 56.830 56.400 0.198 0.000 0.845 251 E CB 0.100 29.944 29.700 0.240 0.000 0.782 251 E HN 0.271 nan 8.360 nan 0.000 0.491 252 F N 0.591 120.534 119.950 -0.012 0.000 2.293 252 F HA 0.084 4.613 4.527 0.003 0.000 0.297 252 F C 1.930 177.690 175.800 -0.067 0.000 1.089 252 F CA 1.044 58.938 58.000 -0.176 0.000 1.377 252 F CB -0.058 38.955 39.000 0.021 0.000 1.051 252 F HN 0.030 nan 8.300 nan 0.000 0.511 253 A N 1.437 124.317 122.820 0.100 0.000 1.877 253 A HA -0.254 4.069 4.320 0.005 0.000 0.216 253 A C 2.282 179.874 177.584 0.013 0.000 1.186 253 A CA 1.515 53.585 52.037 0.054 0.000 0.620 253 A CB -1.904 17.203 19.000 0.179 0.000 0.822 253 A HN 0.788 nan 8.150 nan 0.000 0.443 254 W N 0.653 121.958 121.300 0.007 0.000 2.350 254 W HA -0.178 4.485 4.660 0.006 0.000 0.289 254 W C 1.413 177.774 176.519 -0.263 0.000 1.215 254 W CA 1.702 59.053 57.345 0.011 0.000 1.236 254 W CB -0.162 29.351 29.460 0.088 0.000 1.130 254 W HN 0.284 nan 8.180 nan 0.000 0.541 255 I N 1.118 121.459 120.570 -0.381 0.000 2.353 255 I HA -0.223 3.950 4.170 0.005 0.000 0.248 255 I C 2.358 178.079 176.117 -0.660 0.000 1.119 255 I CA 1.449 62.423 61.300 -0.543 0.000 1.417 255 I CB -1.402 36.185 38.000 -0.688 0.000 1.078 255 I HN -0.010 nan 8.210 nan 0.000 0.421 256 K N 0.905 120.835 120.400 -0.783 0.000 2.057 256 K HA -0.271 4.052 4.320 0.005 0.000 0.207 256 K C 2.183 178.391 176.600 -0.653 0.000 1.049 256 K CA 1.611 57.492 56.287 -0.676 0.000 0.931 256 K CB 0.018 32.134 32.500 -0.640 0.000 0.714 256 K HN 0.070 nan 8.250 nan 0.000 0.440 257 Q N 1.235 120.540 119.800 -0.825 0.000 2.084 257 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 257 Q C 1.438 176.707 176.000 -1.218 0.000 0.978 257 Q CA 2.179 57.274 55.803 -1.179 0.000 0.844 257 Q CB -0.269 27.340 28.738 -1.883 0.000 0.898 257 Q HN 0.382 nan 8.270 nan 0.000 0.426 258 N N -0.170 117.887 118.700 -1.072 0.000 2.104 258 N HA -0.131 4.612 4.740 0.005 0.000 0.190 258 N C 1.452 176.537 175.510 -0.708 0.000 1.024 258 N CA 1.622 54.142 53.050 -0.883 0.000 0.853 258 N CB -0.492 37.661 38.487 -0.557 0.000 1.008 258 N HN 0.417 nan 8.380 nan 0.000 0.424 259 A N 0.924 123.405 122.820 -0.565 0.000 1.883 259 A HA -0.149 4.173 4.320 0.005 0.000 0.217 259 A C 2.182 179.511 177.584 -0.424 0.000 1.186 259 A CA 1.197 52.988 52.037 -0.409 0.000 0.624 259 A CB -0.427 18.385 19.000 -0.313 0.000 0.822 259 A HN 0.105 nan 8.150 nan 0.000 0.444 260 R N -0.274 119.918 120.500 -0.513 0.000 2.105 260 R HA -0.124 4.218 4.340 0.005 0.000 0.239 260 R C 1.932 177.932 176.300 -0.501 0.000 1.135 260 R CA 1.311 57.127 56.100 -0.472 0.000 0.967 260 R CB -0.611 29.365 30.300 -0.539 0.000 0.861 260 R HN 0.539 nan 8.270 nan 0.000 0.442 261 I N 1.078 121.234 120.570 -0.689 0.000 2.194 261 I HA -0.302 3.871 4.170 0.005 0.000 0.246 261 I C 2.287 178.165 176.117 -0.398 0.000 1.093 261 I CA 1.385 62.292 61.300 -0.654 0.000 1.355 261 I CB -0.888 36.565 38.000 -0.911 0.000 1.046 261 I HN 0.137 nan 8.210 nan 0.000 0.413 262 I N 0.113 120.458 120.570 -0.375 0.000 2.493 262 I HA -0.214 3.959 4.170 0.005 0.000 0.254 262 I C 2.394 178.441 176.117 -0.117 0.000 1.160 262 I CA 0.977 62.140 61.300 -0.229 0.000 1.445 262 I CB -0.425 37.454 38.000 -0.201 0.000 1.086 262 I HN 0.258 nan 8.210 nan 0.000 0.433 263 E N 0.942 121.044 120.200 -0.165 0.000 2.028 263 E HA -0.198 4.155 4.350 0.005 0.000 0.190 263 E C 2.202 178.726 176.600 -0.126 0.000 0.984 263 E CA 0.990 57.317 56.400 -0.121 0.000 0.800 263 E CB -0.152 29.459 29.700 -0.148 0.000 0.758 263 E HN 0.556 nan 8.360 nan 0.000 0.448 264 Q N 0.333 120.025 119.800 -0.179 0.000 1.998 264 Q HA -0.241 4.102 4.340 0.005 0.000 0.209 264 Q C 2.150 178.072 176.000 -0.130 0.000 1.002 264 Q CA 2.021 57.719 55.803 -0.175 0.000 0.858 264 Q CB -0.528 28.069 28.738 -0.235 0.000 0.932 264 Q HN 0.239 nan 8.270 nan 0.000 0.416 265 F N 1.209 121.007 119.950 -0.253 0.000 2.091 265 F HA -0.282 4.247 4.527 0.004 0.000 0.299 265 F C 2.515 178.120 175.800 -0.326 0.000 1.103 265 F CA 2.019 59.865 58.000 -0.256 0.000 1.228 265 F CB -0.489 38.342 39.000 -0.282 0.000 0.984 265 F HN -0.014 nan 8.300 nan 0.000 0.477 266 T N -0.010 114.424 114.554 -0.199 0.000 2.881 266 T HA -0.078 4.275 4.350 0.005 0.000 0.270 266 T C 0.991 175.593 174.700 -0.163 0.000 1.068 266 T CA 1.301 63.213 62.100 -0.314 0.000 1.131 266 T CB -0.398 68.442 68.868 -0.047 0.000 0.871 266 T HN 0.238 nan 8.240 nan 0.000 0.479 270 A N 1.884 124.788 122.820 0.140 0.000 1.848 270 A HA 0.151 4.474 4.320 0.005 0.000 0.241 270 A C 0.639 178.288 177.584 0.108 0.000 1.341 270 A CA 1.427 53.543 52.037 0.132 0.000 0.706 270 A CB -1.507 17.622 19.000 0.215 0.000 1.189 270 A HN 1.070 nan 8.150 nan 0.000 0.259 271 T N -0.076 114.513 114.554 0.058 0.000 3.862 271 T HA 0.074 4.426 4.350 0.005 0.000 0.336 271 T C -2.778 171.940 174.700 0.031 0.000 0.879 271 T CA 0.569 62.695 62.100 0.043 0.000 1.162 271 T CB -0.272 68.621 68.868 0.041 0.000 1.015 271 T HN 0.883 nan 8.240 nan 0.000 0.597 272 P HA 0.447 nan 4.420 nan 0.000 0.291 272 P C -2.628 174.675 177.300 0.004 0.000 1.340 272 P CA -1.022 62.095 63.100 0.029 0.000 0.799 272 P CB 2.037 33.771 31.700 0.057 0.000 0.917 273 P HA 0.046 nan 4.420 nan 0.000 0.207 273 P C 0.746 178.036 177.300 -0.017 0.000 1.169 273 P CA 0.966 64.058 63.100 -0.013 0.000 0.900 273 P CB 0.228 31.924 31.700 -0.008 0.000 0.747 274 D N -0.546 119.850 120.400 -0.006 0.000 2.368 274 D HA 0.024 4.667 4.640 0.005 0.000 0.218 274 D C -0.086 176.219 176.300 0.008 0.000 1.112 274 D CA 0.181 54.179 54.000 -0.003 0.000 0.834 274 D CB -0.085 40.715 40.800 -0.000 0.000 0.953 274 D HN 0.202 nan 8.370 nan 0.000 0.505 275 K N 2.013 122.422 120.400 0.014 0.000 2.499 275 K HA 0.218 4.541 4.320 0.005 0.000 0.215 275 K C -1.877 174.753 176.600 0.049 0.000 1.041 275 K CA -1.534 54.773 56.287 0.032 0.000 1.031 275 K CB 2.117 34.636 32.500 0.033 0.000 1.479 275 K HN -0.082 nan 8.250 nan 0.000 0.518 276 P HA -0.171 nan 4.420 nan 0.000 0.221 276 P C 1.121 178.548 177.300 0.212 0.000 1.150 276 P CA 0.859 64.019 63.100 0.100 0.000 0.800 276 P CB 0.365 32.141 31.700 0.128 0.000 0.787 277 A N 0.581 123.502 122.820 0.168 0.000 2.024 277 A HA -0.199 4.124 4.320 0.005 0.000 0.220 277 A C 1.973 179.635 177.584 0.130 0.000 1.164 277 A CA 1.967 54.099 52.037 0.157 0.000 0.643 277 A CB -1.142 17.907 19.000 0.082 0.000 0.806 277 A HN 0.087 nan 8.150 nan 0.000 0.451 278 D N -1.493 118.966 120.400 0.099 0.000 2.194 278 D HA -0.047 4.596 4.640 0.005 0.000 0.204 278 D C 1.552 177.878 176.300 0.044 0.000 0.964 278 D CA 0.900 54.940 54.000 0.067 0.000 0.846 278 D CB -0.343 40.490 40.800 0.054 0.000 0.962 278 D HN 0.508 nan 8.370 nan 0.000 0.490 279 F N 0.774 120.652 119.950 -0.120 0.000 2.075 279 F HA -0.262 4.267 4.527 0.004 0.000 0.297 279 F C 1.990 177.632 175.800 -0.263 0.000 1.113 279 F CA 1.402 59.256 58.000 -0.243 0.000 1.218 279 F CB -0.574 38.166 39.000 -0.433 0.000 0.984 279 F HN -0.102 nan 8.300 nan 0.000 0.472 280 Y N 0.236 120.403 120.300 -0.221 0.000 2.224 280 Y HA -0.183 4.370 4.550 0.005 0.000 0.289 280 Y C 2.349 178.173 175.900 -0.125 0.000 1.146 280 Y CA 1.673 59.489 58.100 -0.474 0.000 1.182 280 Y CB -0.930 37.105 38.460 -0.709 0.000 0.983 280 Y HN 0.255 nan 8.280 nan 0.000 0.524 281 L N 0.158 121.433 121.223 0.087 0.000 2.044 281 L HA -0.171 4.171 4.340 0.005 0.000 0.205 281 L C 2.140 179.066 176.870 0.093 0.000 1.075 281 L CA 1.693 56.624 54.840 0.151 0.000 0.747 281 L CB -0.305 41.824 42.059 0.116 0.000 0.903 281 L HN 0.006 nan 8.230 nan 0.000 0.435 282 K N -1.249 119.141 120.400 -0.017 0.000 2.097 282 K HA -0.217 4.106 4.320 0.005 0.000 0.205 282 K C 2.135 178.674 176.600 -0.103 0.000 1.050 282 K CA 1.211 57.461 56.287 -0.062 0.000 0.938 282 K CB -0.523 31.922 32.500 -0.092 0.000 0.718 282 K HN 0.519 nan 8.250 nan 0.000 0.442 283 H N 1.741 120.635 119.070 -0.293 0.000 2.289 283 H HA -0.169 4.389 4.556 0.005 0.000 0.296 283 H C 1.035 176.338 175.328 -0.041 0.000 1.091 283 H CA 2.050 57.922 56.048 -0.293 0.000 1.274 283 H CB 0.139 29.588 29.762 -0.522 0.000 1.364 283 H HN 0.130 nan 8.280 nan 0.000 0.490 284 D N -0.122 120.416 120.400 0.229 0.000 2.317 284 D HA 0.008 4.651 4.640 0.005 0.000 0.211 284 D C 2.332 178.717 176.300 0.143 0.000 0.966 284 D CA 0.313 54.452 54.000 0.231 0.000 0.876 284 D CB 0.011 41.054 40.800 0.405 0.000 0.927 284 D HN 0.433 nan 8.370 nan 0.000 0.519 285 I N 0.377 120.980 120.570 0.056 0.000 2.546 285 I HA -0.060 4.112 4.170 0.005 0.000 0.255 285 I C 1.430 177.519 176.117 -0.046 0.000 1.163 285 I CA -0.121 61.140 61.300 -0.065 0.000 1.457 285 I CB -0.187 37.743 38.000 -0.116 0.000 1.092 285 I HN -0.032 nan 8.210 nan 0.000 0.434 289 E N 1.529 121.398 120.200 -0.551 0.000 2.097 289 E HA -0.198 4.154 4.350 0.005 0.000 0.196 289 E C 1.094 177.525 176.600 -0.282 0.000 1.000 289 E CA 1.955 58.007 56.400 -0.581 0.000 0.804 289 E CB -0.307 29.159 29.700 -0.390 0.000 0.740 289 E HN 0.705 nan 8.360 nan 0.000 0.454 290 N N 0.365 118.965 118.700 -0.166 0.000 2.300 290 N HA -0.054 4.689 4.740 0.005 0.000 0.179 290 N C 1.821 177.433 175.510 0.170 0.000 1.016 290 N CA 0.611 53.659 53.050 -0.004 0.000 0.876 290 N CB 0.010 38.501 38.487 0.006 0.000 0.979 290 N HN 0.074 nan 8.380 nan 0.000 0.432 291 A N 1.779 124.646 122.820 0.078 0.000 1.854 291 A HA -0.111 4.212 4.320 0.005 0.000 0.214 291 A C 2.035 179.678 177.584 0.098 0.000 1.192 291 A CA 1.075 53.178 52.037 0.109 0.000 0.611 291 A CB -0.414 18.625 19.000 0.065 0.000 0.832 291 A HN 0.121 nan 8.150 nan 0.000 0.442 292 K N -1.672 118.727 120.400 -0.002 0.000 2.211 292 K HA -0.232 4.091 4.320 0.005 0.000 0.204 292 K C 1.789 178.436 176.600 0.078 0.000 1.047 292 K CA 1.660 57.959 56.287 0.019 0.000 0.935 292 K CB -0.282 32.059 32.500 -0.265 0.000 0.728 292 K HN 0.676 nan 8.250 nan 0.000 0.452 293 W N 1.397 122.664 121.300 -0.055 0.000 2.379 293 W HA -0.150 4.512 4.660 0.003 0.000 0.307 293 W C 1.806 178.455 176.519 0.218 0.000 1.200 293 W CA 2.097 59.488 57.345 0.076 0.000 1.297 293 W CB -0.517 28.922 29.460 -0.035 0.000 1.140 293 W HN -0.040 nan 8.180 nan 0.000 0.507 294 T N 0.661 115.439 114.554 0.375 0.000 2.635 294 T HA -0.313 4.040 4.350 0.005 0.000 0.267 294 T C 1.619 176.327 174.700 0.014 0.000 1.040 294 T CA 1.767 63.995 62.100 0.214 0.000 1.156 294 T CB -0.685 68.357 68.868 0.289 0.000 0.863 294 T HN 0.218 nan 8.240 nan 0.000 0.430 295 E N 1.475 121.711 120.200 0.060 0.000 2.033 295 E HA -0.216 4.137 4.350 0.005 0.000 0.199 295 E C 2.178 178.769 176.600 -0.016 0.000 1.011 295 E CA 1.593 58.028 56.400 0.057 0.000 0.815 295 E CB -0.228 29.544 29.700 0.120 0.000 0.755 295 E HN 0.607 nan 8.360 nan 0.000 0.451 296 E N -1.145 119.011 120.200 -0.073 0.000 2.209 296 E HA -0.202 4.151 4.350 0.005 0.000 0.196 296 E C 1.764 178.024 176.600 -0.566 0.000 0.993 296 E CA 1.284 57.511 56.400 -0.287 0.000 0.819 296 E CB -0.161 29.322 29.700 -0.362 0.000 0.745 296 E HN 0.498 nan 8.360 nan 0.000 0.477 297 H N -1.496 117.307 119.070 -0.445 0.000 3.017 297 H HA 0.231 4.789 4.556 0.004 0.000 0.255 297 H C 1.540 176.689 175.328 -0.298 0.000 0.990 297 H CA 0.160 55.929 56.048 -0.465 0.000 1.205 297 H CB 0.632 29.866 29.762 -0.881 0.000 1.460 297 H HN -0.040 nan 8.280 nan 0.000 0.478 298 L N -0.593 120.545 121.223 -0.142 0.000 2.638 298 L HA 0.405 4.748 4.340 0.005 0.000 0.232 298 L C 0.744 177.602 176.870 -0.020 0.000 1.099 298 L CA 0.355 55.168 54.840 -0.046 0.000 0.883 298 L CB 0.609 42.675 42.059 0.013 0.000 1.136 298 L HN 0.456 nan 8.230 nan 0.000 0.492 299 G N 0.479 109.263 108.800 -0.026 0.000 2.352 299 G HA2 -0.132 3.831 3.960 0.005 0.000 0.324 299 G HA3 -0.132 3.831 3.960 0.005 0.000 0.324 299 G C -0.933 173.983 174.900 0.026 0.000 1.249 299 G CA -0.927 44.167 45.100 -0.009 0.000 1.053 299 G HN -0.057 nan 8.290 nan 0.000 0.492 300 K N 0.604 121.004 120.400 0.001 0.000 2.489 300 K HA 0.430 4.753 4.320 0.005 0.000 0.278 300 K C -0.297 176.463 176.600 0.267 0.000 1.000 300 K CA 0.721 57.034 56.287 0.043 0.000 1.012 300 K CB 0.497 32.790 32.500 -0.345 0.000 0.903 300 K HN 0.537 nan 8.250 nan 0.000 0.485 301 T N 2.921 117.705 114.554 0.383 0.000 2.893 301 T HA 0.452 4.804 4.350 0.005 0.000 0.293 301 T C 0.055 174.857 174.700 0.171 0.000 1.027 301 T CA -0.698 61.566 62.100 0.273 0.000 0.988 301 T CB 1.179 70.133 68.868 0.142 0.000 1.043 301 T HN 0.338 nan 8.240 nan 0.000 0.461 302 I N 2.122 122.728 120.570 0.059 0.000 2.385 302 I HA 0.476 4.649 4.170 0.005 0.000 0.294 302 I C -0.460 175.692 176.117 0.059 0.000 0.988 302 I CA -1.013 60.254 61.300 -0.055 0.000 1.265 302 I CB 1.604 39.557 38.000 -0.077 0.000 1.388 302 I HN 0.251 nan 8.210 nan 0.000 0.480 303 V N 5.700 125.668 119.914 0.090 0.000 2.304 303 V HA 0.193 4.315 4.120 0.005 0.000 0.278 303 V C -0.604 175.613 176.094 0.204 0.000 1.018 303 V CA -0.527 61.863 62.300 0.150 0.000 0.814 303 V CB 1.160 33.078 31.823 0.159 0.000 1.021 303 V HN 0.651 nan 8.190 nan 0.000 0.440 304 W N 5.516 126.811 121.300 -0.008 0.000 2.331 304 W HA 0.725 5.387 4.660 0.004 0.000 0.306 304 W C 0.188 176.717 176.519 0.017 0.000 1.162 304 W CA 0.027 57.358 57.345 -0.023 0.000 1.232 304 W CB 1.423 30.834 29.460 -0.083 0.000 1.235 304 W HN 0.701 nan 8.180 nan 0.000 0.479 305 G N 3.908 112.833 108.800 0.208 0.000 2.430 305 G HA2 0.068 4.031 3.960 0.005 0.000 0.300 305 G HA3 0.068 4.031 3.960 0.005 0.000 0.300 305 G C -1.495 173.574 174.900 0.281 0.000 1.330 305 G CA -1.009 44.288 45.100 0.328 0.000 0.813 305 G HN 0.598 nan 8.290 nan 0.000 0.487 306 H N 0.468 119.775 119.070 0.395 0.000 2.871 306 H HA 0.112 4.671 4.556 0.005 0.000 0.355 306 H C 1.730 177.107 175.328 0.082 0.000 1.092 306 H CA 1.087 57.242 56.048 0.178 0.000 1.420 306 H CB 0.706 30.543 29.762 0.124 0.000 1.400 306 H HN 0.636 nan 8.280 nan 0.000 0.604 307 N N 2.060 120.668 118.700 -0.155 0.000 2.091 307 N HA -0.198 4.544 4.740 0.005 0.000 0.193 307 N C 1.861 177.536 175.510 0.275 0.000 1.021 307 N CA 1.079 54.162 53.050 0.055 0.000 0.862 307 N CB -0.162 38.289 38.487 -0.061 0.000 1.018 307 N HN 0.756 nan 8.380 nan 0.000 0.429 308 G N 0.128 109.154 108.800 0.378 0.000 2.432 308 G HA2 -0.233 3.729 3.960 0.005 0.000 0.219 308 G HA3 -0.233 3.729 3.960 0.005 0.000 0.219 308 G C 1.085 175.846 174.900 -0.232 0.000 1.135 308 G CA 0.748 45.820 45.100 -0.048 0.000 0.767 308 G HN 0.473 nan 8.290 nan 0.000 0.550 309 H N -0.476 118.650 119.070 0.095 0.000 2.548 309 H HA 0.084 4.643 4.556 0.004 0.000 0.268 309 H C 2.353 177.754 175.328 0.122 0.000 0.975 309 H CA 1.277 57.358 56.048 0.055 0.000 1.195 309 H CB 0.417 30.238 29.762 0.097 0.000 1.397 309 H HN 0.411 nan 8.280 nan 0.000 0.572 310 V N -1.091 118.985 119.914 0.270 0.000 3.528 310 V HA 0.191 4.314 4.120 0.005 0.000 0.294 310 V C 0.994 177.300 176.094 0.353 0.000 1.404 310 V CA -0.121 62.377 62.300 0.329 0.000 1.065 310 V CB 0.067 32.081 31.823 0.318 0.000 0.904 310 V HN 0.168 nan 8.190 nan 0.000 0.435 311 S N 0.516 116.351 115.700 0.225 0.000 2.585 311 S HA 0.340 4.813 4.470 0.005 0.000 0.273 311 S C 0.618 175.201 174.600 -0.029 0.000 1.339 311 S CA -0.252 57.926 58.200 -0.037 0.000 1.028 311 S CB 1.278 64.241 63.200 -0.395 0.000 0.906 311 S HN 0.444 nan 8.310 nan 0.000 0.528 312 K N 0.440 120.780 120.400 -0.099 0.000 2.486 312 K HA 0.103 4.425 4.320 0.005 0.000 0.194 312 K C 0.088 176.628 176.600 -0.100 0.000 1.033 312 K CA 0.583 56.856 56.287 -0.024 0.000 1.004 312 K CB 0.040 32.526 32.500 -0.022 0.000 0.798 312 K HN 0.577 nan 8.250 nan 0.000 0.495 313 T N 0.107 114.554 114.554 -0.178 0.000 2.885 313 T HA 0.160 4.513 4.350 0.005 0.000 0.285 313 T C -0.563 174.047 174.700 -0.151 0.000 1.019 313 T CA -0.821 61.180 62.100 -0.164 0.000 1.010 313 T CB 1.799 70.547 68.868 -0.200 0.000 1.022 313 T HN 0.153 nan 8.240 nan 0.000 0.466 317 S N -0.225 115.513 115.700 0.063 0.000 2.407 317 S HA -0.264 4.209 4.470 0.005 0.000 0.235 317 S C 1.824 176.439 174.600 0.026 0.000 1.036 317 S CA 1.761 59.986 58.200 0.041 0.000 1.013 317 S CB -0.895 62.338 63.200 0.055 0.000 0.820 317 S HN 0.534 nan 8.310 nan 0.000 0.476 318 F N 2.155 122.082 119.950 -0.038 0.000 2.664 318 F HA 0.241 4.771 4.527 0.005 0.000 0.297 318 F C 1.239 176.973 175.800 -0.111 0.000 1.164 318 F CA -0.002 57.964 58.000 -0.057 0.000 1.472 318 F CB -0.727 38.242 39.000 -0.051 0.000 1.108 318 F HN 0.379 nan 8.300 nan 0.000 0.596 319 I N -4.721 115.381 120.570 -0.779 0.000 5.139 319 I HA 0.291 4.464 4.170 0.005 0.000 0.334 319 I C -0.714 174.940 176.117 -0.772 0.000 1.217 319 I CA -0.493 60.257 61.300 -0.918 0.000 1.448 319 I CB -0.040 37.135 38.000 -1.375 0.000 1.538 319 I HN -0.157 nan 8.210 nan 0.000 0.527 320 Y N 2.935 122.966 120.300 -0.449 0.000 2.331 320 Y HA 0.464 5.017 4.550 0.004 0.000 0.338 320 Y C -1.978 173.869 175.900 -0.089 0.000 0.992 320 Y CA -1.780 56.214 58.100 -0.177 0.000 1.121 320 Y CB 1.425 39.801 38.460 -0.141 0.000 1.184 320 Y HN -0.199 nan 8.280 nan 0.000 0.469 321 P HA -0.033 nan 4.420 nan 0.000 0.227 321 P C -0.651 176.691 177.300 0.070 0.000 1.161 321 P CA 0.914 64.061 63.100 0.079 0.000 0.788 321 P CB 0.543 32.291 31.700 0.080 0.000 0.822 322 K N -0.435 120.035 120.400 0.117 0.000 2.600 322 K HA 0.338 4.660 4.320 0.005 0.000 0.262 322 K C -1.401 175.245 176.600 0.077 0.000 0.935 322 K CA -0.725 55.577 56.287 0.024 0.000 0.866 322 K CB 1.683 34.163 32.500 -0.033 0.000 1.354 322 K HN -0.248 nan 8.250 nan 0.000 0.419 323 V N 0.532 120.424 119.914 -0.035 0.000 2.975 323 V HA 0.732 4.854 4.120 0.005 0.000 0.318 323 V C 1.262 177.389 176.094 0.054 0.000 1.077 323 V CA 0.319 62.611 62.300 -0.012 0.000 1.000 323 V CB 1.311 33.032 31.823 -0.169 0.000 1.066 323 V HN 0.951 nan 8.190 nan 0.000 0.452 324 A N 2.207 125.142 122.820 0.192 0.000 1.903 324 A HA -0.089 4.234 4.320 0.005 0.000 0.219 324 A C 2.202 179.851 177.584 0.109 0.000 1.191 324 A CA 2.736 54.922 52.037 0.250 0.000 0.638 324 A CB -1.637 17.511 19.000 0.247 0.000 0.823 324 A HN 1.759 nan 8.150 nan 0.000 0.451 325 G N -0.946 107.910 108.800 0.093 0.000 2.503 325 G HA2 -0.312 3.651 3.960 0.005 0.000 0.221 325 G HA3 -0.312 3.651 3.960 0.005 0.000 0.221 325 G C 1.579 176.512 174.900 0.055 0.000 1.131 325 G CA 1.202 46.372 45.100 0.117 0.000 0.756 325 G HN 0.724 nan 8.290 nan 0.000 0.572 326 Q N -0.735 119.024 119.800 -0.069 0.000 2.079 326 Q HA -0.070 4.273 4.340 0.005 0.000 0.200 326 Q C 2.388 178.258 176.000 -0.217 0.000 0.974 326 Q CA 1.064 56.777 55.803 -0.150 0.000 0.840 326 Q CB -0.263 28.319 28.738 -0.260 0.000 0.898 326 Q HN 0.546 nan 8.270 nan 0.000 0.430 327 H N 0.889 119.810 119.070 -0.248 0.000 2.319 327 H HA -0.113 4.446 4.556 0.005 0.000 0.299 327 H C 2.291 177.387 175.328 -0.387 0.000 1.092 327 H CA 1.307 57.004 56.048 -0.586 0.000 1.302 327 H CB -0.294 28.665 29.762 -1.340 0.000 1.373 327 H HN 0.207 nan 8.280 nan 0.000 0.497 328 L N 0.168 121.353 121.223 -0.064 0.000 2.012 328 L HA -0.180 4.162 4.340 0.005 0.000 0.210 328 L C 2.954 179.968 176.870 0.239 0.000 1.073 328 L CA 1.135 56.041 54.840 0.110 0.000 0.748 328 L CB -0.572 41.183 42.059 -0.506 0.000 0.891 328 L HN 0.216 nan 8.230 nan 0.000 0.431 329 A N -0.248 122.690 122.820 0.197 0.000 1.902 329 A HA -0.225 4.098 4.320 0.005 0.000 0.217 329 A C 2.181 179.891 177.584 0.210 0.000 1.181 329 A CA 1.741 53.973 52.037 0.325 0.000 0.623 329 A CB -0.449 18.719 19.000 0.281 0.000 0.818 329 A HN 0.439 nan 8.150 nan 0.000 0.443 330 E N -1.914 118.360 120.200 0.123 0.000 2.072 330 E HA -0.181 4.172 4.350 0.005 0.000 0.191 330 E C 1.835 178.503 176.600 0.113 0.000 0.985 330 E CA 1.463 57.913 56.400 0.082 0.000 0.801 330 E CB -0.258 29.458 29.700 0.026 0.000 0.750 330 E HN 0.786 nan 8.360 nan 0.000 0.452 331 Y N -0.514 119.830 120.300 0.074 0.000 2.130 331 Y HA -0.216 4.336 4.550 0.003 0.000 0.287 331 Y C 1.613 177.494 175.900 -0.032 0.000 1.124 331 Y CA 1.539 59.663 58.100 0.039 0.000 1.118 331 Y CB -0.170 38.359 38.460 0.114 0.000 0.994 331 Y HN 0.024 nan 8.280 nan 0.000 0.497 332 Y N 0.455 120.930 120.300 0.292 0.000 2.516 332 Y HA 0.164 4.717 4.550 0.005 0.000 0.291 332 Y C 1.914 177.887 175.900 0.122 0.000 1.131 332 Y CA 0.683 58.908 58.100 0.209 0.000 1.281 332 Y CB -0.499 38.148 38.460 0.311 0.000 1.013 332 Y HN 0.394 nan 8.280 nan 0.000 0.554 333 G N 0.409 109.351 108.800 0.237 0.000 2.565 333 G HA2 -0.360 3.603 3.960 0.005 0.000 0.295 333 G HA3 -0.360 3.603 3.960 0.005 0.000 0.295 333 G C 0.996 176.022 174.900 0.211 0.000 1.165 333 G CA 0.447 45.643 45.100 0.160 0.000 0.977 333 G HN 0.174 nan 8.290 nan 0.000 0.546 334 K N 1.280 121.775 120.400 0.159 0.000 2.458 334 K HA 0.205 4.528 4.320 0.005 0.000 0.194 334 K C 2.251 178.958 176.600 0.177 0.000 1.024 334 K CA 0.170 56.544 56.287 0.145 0.000 1.108 334 K CB 0.148 32.706 32.500 0.096 0.000 0.846 334 K HN 0.486 nan 8.250 nan 0.000 0.518 335 R N -0.384 120.270 120.500 0.257 0.000 2.299 335 R HA -0.023 4.320 4.340 0.005 0.000 0.197 335 R C -0.066 176.417 176.300 0.304 0.000 0.971 335 R CA 0.178 56.449 56.100 0.285 0.000 1.030 335 R CB 0.159 30.689 30.300 0.383 0.000 0.932 335 R HN -0.006 nan 8.270 nan 0.000 0.477 336 Y N 0.761 121.157 120.300 0.159 0.000 2.342 336 Y HA 0.305 4.858 4.550 0.005 0.000 0.338 336 Y C -0.944 175.007 175.900 0.086 0.000 0.965 336 Y CA -1.482 56.666 58.100 0.080 0.000 1.159 336 Y CB 0.960 39.485 38.460 0.108 0.000 1.157 336 Y HN -0.362 nan 8.280 nan 0.000 0.486 337 V N 6.206 125.928 119.914 -0.320 0.000 2.417 337 V HA 0.449 4.572 4.120 0.005 0.000 0.291 337 V C -0.558 175.208 176.094 -0.546 0.000 1.024 337 V CA -0.647 61.448 62.300 -0.341 0.000 0.861 337 V CB 1.662 33.427 31.823 -0.097 0.000 0.985 337 V HN 0.849 nan 8.190 nan 0.000 0.436 338 S N 5.854 121.281 115.700 -0.454 0.000 2.456 338 S HA 0.752 5.225 4.470 0.005 0.000 0.316 338 S C -0.798 173.759 174.600 -0.071 0.000 1.089 338 S CA -0.621 57.425 58.200 -0.257 0.000 1.101 338 S CB 0.948 64.097 63.200 -0.085 0.000 0.995 338 S HN 0.497 nan 8.310 nan 0.000 0.468 339 I N 3.167 123.637 120.570 -0.167 0.000 2.339 339 I HA 0.577 4.750 4.170 0.005 0.000 0.290 339 I C 0.778 176.581 176.117 -0.524 0.000 0.994 339 I CA -0.613 60.525 61.300 -0.269 0.000 1.191 339 I CB 1.578 39.422 38.000 -0.259 0.000 1.343 339 I HN 0.855 nan 8.210 nan 0.000 0.458 340 G N 3.263 111.503 108.800 -0.933 0.000 2.454 340 G HA2 0.685 4.647 3.960 0.005 0.000 0.329 340 G HA3 0.685 4.647 3.960 0.005 0.000 0.329 340 G C -0.547 173.847 174.900 -0.843 0.000 1.177 340 G CA -0.446 43.780 45.100 -1.457 0.000 0.951 340 G HN 0.544 nan 8.290 nan 0.000 0.485 341 T N -1.965 112.189 114.554 -0.667 0.000 2.888 341 T HA 0.715 5.068 4.350 0.005 0.000 0.284 341 T C -0.260 174.209 174.700 -0.385 0.000 1.017 341 T CA -0.773 61.047 62.100 -0.467 0.000 1.022 341 T CB 1.867 70.501 68.868 -0.390 0.000 1.013 341 T HN 0.645 nan 8.240 nan 0.000 0.465 342 S N 0.907 116.409 115.700 -0.330 0.000 2.541 342 S HA 0.745 5.217 4.470 0.005 0.000 0.280 342 S C -0.400 174.117 174.600 -0.138 0.000 1.112 342 S CA -0.538 57.526 58.200 -0.227 0.000 0.925 342 S CB 1.185 64.186 63.200 -0.331 0.000 1.067 342 S HN 1.219 nan 8.310 nan 0.000 0.479 343 V N 2.830 122.725 119.914 -0.032 0.000 3.166 343 V HA 0.758 4.881 4.120 0.005 0.000 0.317 343 V C -0.237 175.929 176.094 0.121 0.000 1.136 343 V CA -0.376 61.922 62.300 -0.004 0.000 1.035 343 V CB 1.414 33.177 31.823 -0.099 0.000 1.110 343 V HN 1.021 nan 8.190 nan 0.000 0.450 344 Y N 0.116 120.401 120.300 -0.026 0.000 3.208 344 Y HA 0.576 5.128 4.550 0.004 0.000 0.205 344 Y C 0.523 176.424 175.900 0.002 0.000 0.923 344 Y CA 0.848 58.968 58.100 0.034 0.000 1.596 344 Y CB 0.273 38.791 38.460 0.097 0.000 1.478 344 Y HN 0.786 nan 8.280 nan 0.000 0.409 345 E N 1.057 121.180 120.200 -0.127 0.000 2.256 345 E HA 0.592 4.945 4.350 0.005 0.000 0.267 345 E C -0.494 176.061 176.600 -0.074 0.000 0.892 345 E CA -0.063 56.200 56.400 -0.229 0.000 0.775 345 E CB 1.980 31.530 29.700 -0.249 0.000 1.207 345 E HN 0.736 nan 8.360 nan 0.000 0.420 346 G N 2.034 110.792 108.800 -0.069 0.000 2.369 346 G HA2 0.172 4.134 3.960 0.005 0.000 0.293 346 G HA3 0.172 4.134 3.960 0.005 0.000 0.293 346 G C -1.526 173.383 174.900 0.016 0.000 1.301 346 G CA -0.847 44.246 45.100 -0.012 0.000 0.913 346 G HN 0.510 nan 8.290 nan 0.000 0.540 347 Q N -0.970 118.849 119.800 0.032 0.000 2.413 347 Q HA 0.761 5.104 4.340 0.005 0.000 0.276 347 Q C -1.142 174.894 176.000 0.059 0.000 1.099 347 Q CA -0.981 54.800 55.803 -0.037 0.000 0.814 347 Q CB 2.797 31.477 28.738 -0.097 0.000 1.379 347 Q HN 0.935 nan 8.270 nan 0.000 0.436 348 Y N -2.311 117.960 120.300 -0.049 0.000 2.689 348 Y HA 0.495 5.047 4.550 0.005 0.000 0.333 348 Y C -1.177 174.685 175.900 -0.064 0.000 1.208 348 Y CA -1.453 56.629 58.100 -0.029 0.000 1.055 348 Y CB 0.913 39.385 38.460 0.019 0.000 1.304 348 Y HN 0.399 nan 8.280 nan 0.000 0.455 349 N N 0.668 119.393 118.700 0.041 0.000 2.524 349 N HA 0.587 5.329 4.740 0.005 0.000 0.283 349 N C -1.301 174.171 175.510 -0.065 0.000 1.142 349 N CA -0.279 52.597 53.050 -0.288 0.000 0.984 349 N CB 2.120 40.260 38.487 -0.579 0.000 1.155 349 N HN 0.727 nan 8.380 nan 0.000 0.467 350 V N 0.632 120.397 119.914 -0.248 0.000 3.234 350 V HA 0.219 4.342 4.120 0.005 0.000 0.280 350 V C -1.409 174.829 176.094 0.239 0.000 1.580 350 V CA -0.955 61.477 62.300 0.219 0.000 1.032 350 V CB 2.002 34.030 31.823 0.341 0.000 1.203 350 V HN 0.578 nan 8.190 nan 0.000 0.459 351 K N 3.160 123.811 120.400 0.418 0.000 2.298 351 K HA 0.411 4.734 4.320 0.005 0.000 0.280 351 K C -0.129 176.570 176.600 0.165 0.000 1.032 351 K CA -0.209 56.277 56.287 0.332 0.000 0.958 351 K CB 0.552 33.232 32.500 0.300 0.000 0.978 351 K HN 0.827 nan 8.250 nan 0.000 0.472 352 N N -0.425 118.289 118.700 0.023 0.000 2.413 352 N HA 0.001 4.743 4.740 0.005 0.000 0.266 352 N C 0.629 176.114 175.510 -0.041 0.000 1.238 352 N CA -0.523 52.466 53.050 -0.101 0.000 0.972 352 N CB 0.571 38.817 38.487 -0.402 0.000 1.210 352 N HN 0.444 nan 8.380 nan 0.000 0.547 353 S N -1.633 114.039 115.700 -0.048 0.000 2.440 353 S HA -0.218 4.255 4.470 0.005 0.000 0.240 353 S C 0.612 175.200 174.600 -0.020 0.000 1.014 353 S CA 1.209 59.398 58.200 -0.018 0.000 0.980 353 S CB -0.501 62.686 63.200 -0.022 0.000 0.775 353 S HN 0.619 nan 8.310 nan 0.000 0.499 354 D N 0.876 121.247 120.400 -0.048 0.000 2.271 354 D HA 0.231 4.873 4.640 0.005 0.000 0.206 354 D C 1.606 177.903 176.300 -0.005 0.000 0.967 354 D CA 1.049 55.029 54.000 -0.033 0.000 0.867 354 D CB 0.095 40.859 40.800 -0.059 0.000 0.960 354 D HN 0.646 nan 8.370 nan 0.000 0.509 355 G N 1.240 110.045 108.800 0.010 0.000 2.227 355 G HA2 -0.193 3.770 3.960 0.005 0.000 0.168 355 G HA3 -0.193 3.770 3.960 0.005 0.000 0.168 355 G C 0.094 175.050 174.900 0.094 0.000 1.006 355 G CA -0.190 44.943 45.100 0.053 0.000 0.684 355 G HN 0.216 nan 8.290 nan 0.000 0.489 356 E N 0.330 120.577 120.200 0.078 0.000 2.301 356 E HA 0.649 5.002 4.350 0.005 0.000 0.275 356 E C -0.794 176.000 176.600 0.324 0.000 1.030 356 E CA -0.939 55.560 56.400 0.166 0.000 0.852 356 E CB 0.422 30.188 29.700 0.111 0.000 1.060 356 E HN 0.115 nan 8.360 nan 0.000 0.401 357 F N 3.657 123.733 119.950 0.210 0.000 2.410 357 F HA 0.715 5.245 4.527 0.005 0.000 0.349 357 F C 0.381 176.331 175.800 0.250 0.000 1.117 357 F CA 0.446 58.584 58.000 0.231 0.000 1.104 357 F CB 1.022 40.102 39.000 0.133 0.000 1.122 357 F HN 0.492 nan 8.300 nan 0.000 0.483 358 G N 5.103 113.678 108.800 -0.374 0.000 2.430 358 G HA2 0.267 4.230 3.960 0.005 0.000 0.300 358 G HA3 0.267 4.230 3.960 0.005 0.000 0.300 358 G C -3.048 171.346 174.900 -0.842 0.000 1.330 358 G CA -0.882 43.838 45.100 -0.634 0.000 0.813 358 G HN 0.285 nan 8.290 nan 0.000 0.487 359 P HA 0.141 nan 4.420 nan 0.000 0.237 359 P C -0.312 176.651 177.300 -0.562 0.000 1.723 359 P CA 0.069 62.844 63.100 -0.542 0.000 0.882 359 P CB -0.701 30.789 31.700 -0.350 0.000 1.810 360 Y N -0.610 119.548 120.300 -0.236 0.000 2.517 360 Y HA 0.192 4.745 4.550 0.004 0.000 0.281 360 Y C 2.060 177.786 175.900 -0.290 0.000 1.125 360 Y CA -0.182 57.797 58.100 -0.202 0.000 1.283 360 Y CB -0.245 38.133 38.460 -0.137 0.000 1.042 360 Y HN 0.115 nan 8.280 nan 0.000 0.547 361 G N 0.248 108.790 108.800 -0.431 0.000 2.527 361 G HA2 0.415 4.378 3.960 0.005 0.000 0.248 361 G HA3 0.415 4.378 3.960 0.005 0.000 0.248 361 G C -0.596 173.916 174.900 -0.646 0.000 1.231 361 G CA 0.021 44.589 45.100 -0.888 0.000 0.838 361 G HN 0.053 nan 8.290 nan 0.000 0.570 362 T N 2.272 116.609 114.554 -0.361 0.000 3.548 362 T HA 0.190 4.543 4.350 0.005 0.000 0.329 362 T C -0.539 174.166 174.700 0.007 0.000 0.960 362 T CA -0.656 61.370 62.100 -0.123 0.000 1.041 362 T CB 1.200 70.016 68.868 -0.086 0.000 1.065 362 T HN 0.249 nan 8.240 nan 0.000 0.459 363 L N 3.295 124.523 121.223 0.007 0.000 2.416 363 L HA 0.422 4.765 4.340 0.005 0.000 0.272 363 L C 0.557 177.356 176.870 -0.117 0.000 1.161 363 L CA 0.579 55.351 54.840 -0.114 0.000 0.845 363 L CB 0.209 42.133 42.059 -0.225 0.000 1.119 363 L HN 0.658 nan 8.230 nan 0.000 0.464 364 K N 2.040 122.381 120.400 -0.097 0.000 2.992 364 K HA 0.203 4.525 4.320 0.005 0.000 0.178 364 K C -0.256 176.316 176.600 -0.048 0.000 1.122 364 K CA -0.113 56.128 56.287 -0.076 0.000 0.926 364 K CB 0.707 33.188 32.500 -0.032 0.000 1.121 364 K HN 0.419 nan 8.250 nan 0.000 0.610 365 S N 1.807 117.464 115.700 -0.072 0.000 4.175 365 S HA 0.002 4.475 4.470 0.005 0.000 0.193 365 S C 0.514 175.138 174.600 0.040 0.000 1.373 365 S CA -0.042 58.192 58.200 0.057 0.000 0.908 365 S CB -0.139 63.179 63.200 0.197 0.000 1.547 365 S HN 0.368 nan 8.310 nan 0.000 0.440 366 D N 1.744 122.130 120.400 -0.023 0.000 2.120 366 D HA -0.058 4.585 4.640 0.005 0.000 0.202 366 D C 0.738 176.945 176.300 -0.156 0.000 0.972 366 D CA 0.702 54.641 54.000 -0.102 0.000 0.837 366 D CB -0.100 40.659 40.800 -0.068 0.000 0.989 366 D HN 0.390 nan 8.370 nan 0.000 0.469 367 D N 1.201 121.570 120.400 -0.051 0.000 2.426 367 D HA -0.053 4.589 4.640 0.005 0.000 0.261 367 D C -1.519 174.763 176.300 -0.030 0.000 1.245 367 D CA -0.917 53.065 54.000 -0.029 0.000 0.917 367 D CB 1.410 42.234 40.800 0.040 0.000 1.123 367 D HN 0.099 nan 8.370 nan 0.000 0.508 368 P HA -0.059 nan 4.420 nan 0.000 0.233 368 P C 0.538 177.925 177.300 0.145 0.000 1.167 368 P CA 0.457 63.571 63.100 0.023 0.000 0.770 368 P CB 0.456 32.126 31.700 -0.051 0.000 0.837 369 N N -0.204 118.530 118.700 0.056 0.000 2.398 369 N HA -0.017 4.726 4.740 0.005 0.000 0.188 369 N C 0.310 175.806 175.510 -0.022 0.000 1.122 369 N CA 0.045 53.087 53.050 -0.012 0.000 0.866 369 N CB -0.076 38.406 38.487 -0.009 0.000 0.970 369 N HN 0.160 nan 8.380 nan 0.000 0.462 370 S N -0.918 114.846 115.700 0.107 0.000 2.584 370 S HA 0.117 4.590 4.470 0.005 0.000 0.273 370 S C 0.799 175.563 174.600 0.273 0.000 1.311 370 S CA -0.589 57.708 58.200 0.161 0.000 1.034 370 S CB 0.545 63.883 63.200 0.230 0.000 0.939 370 S HN 0.155 nan 8.310 nan 0.000 0.513 371 Y N 1.769 122.289 120.300 0.366 0.000 2.315 371 Y HA -0.125 4.428 4.550 0.005 0.000 0.288 371 Y C 2.401 178.637 175.900 0.561 0.000 1.154 371 Y CA 1.339 59.747 58.100 0.513 0.000 1.229 371 Y CB -0.587 38.083 38.460 0.349 0.000 0.980 371 Y HN 0.657 nan 8.280 nan 0.000 0.540 372 N N -1.029 118.003 118.700 0.553 0.000 2.166 372 N HA -0.224 4.518 4.740 0.005 0.000 0.186 372 N C 1.687 177.531 175.510 0.557 0.000 1.019 372 N CA 1.423 54.765 53.050 0.487 0.000 0.856 372 N CB -0.579 38.142 38.487 0.389 0.000 0.993 372 N HN 0.422 nan 8.380 nan 0.000 0.426 373 Y N 1.886 122.409 120.300 0.372 0.000 2.206 373 Y HA 0.110 4.663 4.550 0.004 0.000 0.292 373 Y C 2.250 178.228 175.900 0.130 0.000 1.123 373 Y CA 0.750 59.033 58.100 0.305 0.000 1.142 373 Y CB -0.466 38.135 38.460 0.234 0.000 1.006 373 Y HN -0.115 nan 8.280 nan 0.000 0.518 374 I N -0.838 119.806 120.570 0.122 0.000 2.264 374 I HA -0.338 3.835 4.170 0.005 0.000 0.248 374 I C 1.738 177.783 176.117 -0.120 0.000 1.111 374 I CA 1.579 62.828 61.300 -0.087 0.000 1.382 374 I CB -0.516 37.516 38.000 0.054 0.000 1.060 374 I HN 0.139 nan 8.210 nan 0.000 0.418 375 F N 0.522 120.523 119.950 0.084 0.000 2.615 375 F HA 0.078 4.608 4.527 0.005 0.000 0.297 375 F C 2.325 178.088 175.800 -0.061 0.000 1.124 375 F CA 0.772 58.858 58.000 0.143 0.000 1.451 375 F CB -0.245 38.907 39.000 0.253 0.000 1.103 375 F HN -0.033 nan 8.300 nan 0.000 0.569 376 G N -1.296 107.346 108.800 -0.264 0.000 2.985 376 G HA2 -0.050 3.912 3.960 0.005 0.000 0.209 376 G HA3 -0.050 3.912 3.960 0.005 0.000 0.209 376 G C 1.464 175.900 174.900 -0.774 0.000 1.165 376 G CA 0.132 44.626 45.100 -1.011 0.000 0.776 376 G HN 0.145 nan 8.290 nan 0.000 0.541 377 Q N 0.015 119.510 119.800 -0.508 0.000 2.297 377 Q HA 0.106 4.449 4.340 0.005 0.000 0.203 377 Q C 1.204 177.034 176.000 -0.285 0.000 0.931 377 Q CA 0.080 55.639 55.803 -0.407 0.000 0.885 377 Q CB -0.069 28.407 28.738 -0.436 0.000 0.991 377 Q HN 0.252 nan 8.270 nan 0.000 0.498 378 V N 3.662 123.411 119.914 -0.274 0.000 2.486 378 V HA -0.118 4.005 4.120 0.005 0.000 0.290 378 V C 0.586 176.516 176.094 -0.274 0.000 0.991 378 V CA 0.590 62.687 62.300 -0.339 0.000 1.142 378 V CB -0.436 31.040 31.823 -0.577 0.000 0.926 378 V HN 0.154 nan 8.190 nan 0.000 0.472 379 K N 5.631 125.895 120.400 -0.228 0.000 2.408 379 K HA 0.206 4.529 4.320 0.005 0.000 0.231 379 K C -0.102 176.415 176.600 -0.137 0.000 1.261 379 K CA 0.252 56.451 56.287 -0.147 0.000 1.193 379 K CB -0.160 32.270 32.500 -0.118 0.000 1.431 379 K HN 0.576 nan 8.250 nan 0.000 0.243 380 K N 0.689 121.021 120.400 -0.113 0.000 2.513 380 K HA 0.108 4.431 4.320 0.005 0.000 0.251 380 K C -0.520 176.148 176.600 0.114 0.000 0.939 380 K CA -0.765 55.499 56.287 -0.038 0.000 0.793 380 K CB 1.886 34.297 32.500 -0.148 0.000 1.241 380 K HN 0.006 nan 8.250 nan 0.000 0.431 381 D N 1.545 122.007 120.400 0.103 0.000 2.123 381 D HA -0.134 4.509 4.640 0.005 0.000 0.196 381 D C -0.178 176.223 176.300 0.168 0.000 0.992 381 D CA 1.726 55.797 54.000 0.119 0.000 0.833 381 D CB 0.313 41.159 40.800 0.078 0.000 0.954 381 D HN 0.378 nan 8.370 nan 0.000 0.455 382 Q N -1.664 118.263 119.800 0.211 0.000 2.391 382 Q HA 0.555 4.898 4.340 0.005 0.000 0.279 382 Q C -1.191 175.010 176.000 0.336 0.000 1.028 382 Q CA -0.840 55.079 55.803 0.193 0.000 0.836 382 Q CB 2.712 31.499 28.738 0.082 0.000 1.414 382 Q HN 0.110 nan 8.270 nan 0.000 0.397 383 F N -0.763 119.233 119.950 0.077 0.000 2.746 383 F HA 0.800 5.330 4.527 0.005 0.000 0.311 383 F C -2.028 173.878 175.800 0.177 0.000 1.135 383 F CA -1.580 56.470 58.000 0.084 0.000 0.954 383 F CB 0.718 39.717 39.000 -0.001 0.000 1.276 383 F HN 0.415 nan 8.300 nan 0.000 0.440 384 F N 2.143 122.093 119.950 -0.000 0.000 2.577 384 F HA 0.914 5.444 4.527 0.005 0.000 0.318 384 F C -1.403 174.447 175.800 0.084 0.000 1.065 384 F CA -1.899 56.045 58.000 -0.093 0.000 0.929 384 F CB 1.933 40.858 39.000 -0.125 0.000 1.237 384 F HN 0.825 nan 8.300 nan 0.000 0.468 385 I N 1.749 122.441 120.570 0.203 0.000 2.656 385 I HA 0.294 4.467 4.170 0.005 0.000 0.292 385 I C -1.582 174.660 176.117 0.208 0.000 1.144 385 I CA -0.586 60.809 61.300 0.158 0.000 1.038 385 I CB 1.869 40.032 38.000 0.272 0.000 1.244 385 I HN 0.816 nan 8.210 nan 0.000 0.420 386 D N 7.410 127.916 120.400 0.176 0.000 2.336 386 D HA 0.191 4.833 4.640 0.005 0.000 0.249 386 D C 0.863 177.321 176.300 0.263 0.000 1.213 386 D CA -0.050 54.068 54.000 0.197 0.000 0.870 386 D CB 1.223 42.123 40.800 0.167 0.000 1.076 386 D HN 0.613 nan 8.370 nan 0.000 0.483 387 L N 3.666 125.040 121.223 0.252 0.000 2.395 387 L HA -0.003 4.340 4.340 0.005 0.000 0.218 387 L C 2.407 179.409 176.870 0.220 0.000 1.130 387 L CA 0.338 55.350 54.840 0.287 0.000 0.826 387 L CB -0.072 42.116 42.059 0.215 0.000 0.941 387 L HN 0.271 nan 8.230 nan 0.000 0.451 388 R N 1.260 121.863 120.500 0.172 0.000 2.148 388 R HA -0.114 4.229 4.340 0.005 0.000 0.223 388 R C 1.554 177.942 176.300 0.147 0.000 1.088 388 R CA 0.931 57.107 56.100 0.127 0.000 0.985 388 R CB -0.108 30.253 30.300 0.101 0.000 0.880 388 R HN 0.381 nan 8.270 nan 0.000 0.451 389 K N 0.361 120.887 120.400 0.211 0.000 2.745 389 K HA 0.306 4.628 4.320 0.005 0.000 0.223 389 K C -0.461 176.330 176.600 0.318 0.000 1.057 389 K CA -0.129 56.300 56.287 0.236 0.000 1.217 389 K CB 0.817 33.466 32.500 0.250 0.000 0.993 389 K HN -0.073 nan 8.250 nan 0.000 0.478 390 A N 1.351 124.295 122.820 0.207 0.000 2.305 390 A HA 0.447 4.770 4.320 0.005 0.000 0.322 390 A C -1.139 176.370 177.584 -0.125 0.000 1.187 390 A CA -0.794 51.214 52.037 -0.047 0.000 0.825 390 A CB 0.731 19.541 19.000 -0.316 0.000 1.164 390 A HN 0.454 nan 8.150 nan 0.000 0.498 391 N N 0.392 118.964 118.700 -0.214 0.000 2.310 391 N HA 0.655 5.397 4.740 0.005 0.000 0.292 391 N C 0.015 175.401 175.510 -0.208 0.000 1.049 391 N CA 0.971 53.941 53.050 -0.134 0.000 0.849 391 N CB 1.877 40.346 38.487 -0.030 0.000 1.532 391 N HN 1.506 nan 8.380 nan 0.000 0.479 392 G N 0.441 109.152 108.800 -0.149 0.000 2.301 392 G HA2 -0.188 3.775 3.960 0.005 0.000 0.194 392 G HA3 -0.188 3.775 3.960 0.005 0.000 0.194 392 G C 0.350 175.178 174.900 -0.119 0.000 1.266 392 G CA -0.179 44.838 45.100 -0.138 0.000 1.210 392 G HN 0.853 nan 8.290 nan 0.000 0.524 393 V N 0.685 120.524 119.914 -0.125 0.000 2.427 393 V HA 0.022 4.145 4.120 0.005 0.000 0.248 393 V C 3.010 179.075 176.094 -0.048 0.000 1.051 393 V CA 3.915 66.171 62.300 -0.073 0.000 1.048 393 V CB -0.533 31.233 31.823 -0.095 0.000 0.666 393 V HN 1.493 nan 8.190 nan 0.000 0.456 394 T N -0.967 113.470 114.554 -0.196 0.000 2.833 394 T HA -0.268 4.085 4.350 0.005 0.000 0.269 394 T C 1.949 176.610 174.700 -0.066 0.000 1.054 394 T CA 2.227 64.209 62.100 -0.198 0.000 1.135 394 T CB -0.350 68.047 68.868 -0.785 0.000 0.869 394 T HN 0.634 nan 8.240 nan 0.000 0.466 395 K N -0.220 120.090 120.400 -0.149 0.000 2.155 395 K HA -0.056 4.267 4.320 0.005 0.000 0.203 395 K C 2.202 178.809 176.600 0.011 0.000 1.052 395 K CA 1.620 57.860 56.287 -0.078 0.000 0.948 395 K CB -0.078 32.365 32.500 -0.095 0.000 0.728 395 K HN 0.555 nan 8.250 nan 0.000 0.448 396 T N -2.104 112.479 114.554 0.048 0.000 3.009 396 T HA -0.092 4.261 4.350 0.005 0.000 0.258 396 T C 1.467 176.260 174.700 0.156 0.000 1.063 396 T CA 0.244 62.388 62.100 0.073 0.000 1.139 396 T CB -0.460 68.443 68.868 0.059 0.000 0.890 396 T HN 0.484 nan 8.240 nan 0.000 0.471 397 W N 1.712 123.029 121.300 0.029 0.000 2.363 397 W HA 0.107 4.770 4.660 0.005 0.000 0.296 397 W C 1.570 178.228 176.519 0.232 0.000 1.212 397 W CA 0.173 57.593 57.345 0.124 0.000 1.260 397 W CB -0.621 28.872 29.460 0.055 0.000 1.131 397 W HN 0.131 nan 8.180 nan 0.000 0.530 398 L N 1.287 122.525 121.223 0.026 0.000 2.217 398 L HA -0.097 4.246 4.340 0.005 0.000 0.211 398 L C 1.339 178.157 176.870 -0.086 0.000 1.107 398 L CA 1.842 56.593 54.840 -0.148 0.000 0.783 398 L CB -1.103 40.954 42.059 -0.003 0.000 0.919 398 L HN -0.006 nan 8.230 nan 0.000 0.442 399 N N -1.559 117.121 118.700 -0.034 0.000 2.280 399 N HA 0.050 4.793 4.740 0.005 0.000 0.192 399 N C 0.503 175.978 175.510 -0.059 0.000 1.109 399 N CA 0.027 53.051 53.050 -0.044 0.000 0.855 399 N CB 0.402 38.874 38.487 -0.024 0.000 0.974 399 N HN 0.409 nan 8.380 nan 0.000 0.482 400 E N 0.146 120.301 120.200 -0.075 0.000 4.126 400 E HA 0.220 4.573 4.350 0.005 0.000 0.314 400 E C -0.209 176.244 176.600 -0.245 0.000 1.438 400 E CA -0.210 56.096 56.400 -0.156 0.000 1.682 400 E CB 0.497 30.094 29.700 -0.173 0.000 1.454 400 E HN 0.016 nan 8.360 nan 0.000 0.810 401 Q N 0.444 119.981 119.800 -0.438 0.000 2.290 401 Q HA 0.277 4.619 4.340 0.005 0.000 0.269 401 Q C -1.330 174.349 176.000 -0.535 0.000 1.016 401 Q CA -0.364 55.244 55.803 -0.326 0.000 0.754 401 Q CB 1.293 29.933 28.738 -0.162 0.000 1.247 401 Q HN 0.417 nan 8.270 nan 0.000 0.451 402 H N 1.072 120.135 119.070 -0.013 0.000 2.894 402 H HA 0.475 5.033 4.556 0.005 0.000 0.368 402 H C -2.476 172.880 175.328 0.046 0.000 1.181 402 H CA -2.223 53.741 56.048 -0.141 0.000 1.146 402 H CB 1.819 31.209 29.762 -0.620 0.000 1.839 402 H HN 0.326 nan 8.280 nan 0.000 0.557 403 P HA 0.242 nan 4.420 nan 0.000 0.271 403 P C -0.416 177.063 177.300 0.299 0.000 1.218 403 P CA 0.073 63.290 63.100 0.194 0.000 0.780 403 P CB 1.050 32.835 31.700 0.141 0.000 0.901 404 I N 1.404 122.139 120.570 0.274 0.000 3.004 404 I HA 0.406 4.578 4.170 0.005 0.000 0.305 404 I C -1.192 175.075 176.117 0.250 0.000 1.312 404 I CA -1.446 60.039 61.300 0.308 0.000 0.992 404 I CB 1.477 39.650 38.000 0.287 0.000 1.282 404 I HN 0.079 nan 8.210 nan 0.000 0.449 405 F N 6.148 126.155 119.950 0.095 0.000 2.519 405 F HA 0.336 4.866 4.527 0.005 0.000 0.375 405 F C 1.006 176.826 175.800 0.033 0.000 1.084 405 F CA 0.211 58.236 58.000 0.043 0.000 1.147 405 F CB 1.074 40.073 39.000 -0.002 0.000 1.088 405 F HN 0.510 nan 8.300 nan 0.000 0.555 406 A N 4.959 127.557 122.820 -0.371 0.000 2.121 406 A HA 0.186 4.509 4.320 0.005 0.000 0.218 406 A C 1.893 179.187 177.584 -0.483 0.000 1.154 406 A CA 0.700 52.551 52.037 -0.310 0.000 0.679 406 A CB -1.439 17.462 19.000 -0.164 0.000 0.795 406 A HN 1.817 nan 8.150 nan 0.000 0.458 407 G N -0.260 107.739 108.800 -1.336 0.000 2.356 407 G HA2 -0.224 3.739 3.960 0.005 0.000 0.296 407 G HA3 -0.224 3.739 3.960 0.005 0.000 0.296 407 G C 0.053 174.848 174.900 -0.175 0.000 1.022 407 G CA 0.309 44.838 45.100 -0.952 0.000 0.961 407 G HN 0.331 nan 8.290 nan 0.000 0.510 408 I N 0.620 121.085 120.570 -0.176 0.000 2.754 408 I HA 0.053 4.226 4.170 0.005 0.000 0.285 408 I C 2.087 178.280 176.117 0.125 0.000 1.166 408 I CA 0.874 62.178 61.300 0.006 0.000 1.417 408 I CB 0.345 38.370 38.000 0.041 0.000 1.382 408 I HN 0.219 nan 8.210 nan 0.000 0.588 409 T N 3.358 118.010 114.554 0.163 0.000 2.833 409 T HA -0.064 4.289 4.350 0.005 0.000 0.269 409 T C 0.787 175.652 174.700 0.276 0.000 1.054 409 T CA 1.154 63.412 62.100 0.263 0.000 1.135 409 T CB -0.189 68.831 68.868 0.253 0.000 0.869 409 T HN 0.667 nan 8.240 nan 0.000 0.466 410 T N 2.226 116.907 114.554 0.210 0.000 2.848 410 T HA 0.419 4.772 4.350 0.005 0.000 0.285 410 T C -0.864 173.927 174.700 0.152 0.000 0.995 410 T CA -0.791 61.420 62.100 0.186 0.000 0.970 410 T CB 2.361 71.319 68.868 0.151 0.000 0.976 410 T HN 0.183 nan 8.240 nan 0.000 0.441 411 E N 1.322 121.606 120.200 0.140 0.000 2.133 411 E HA 0.609 4.961 4.350 0.005 0.000 0.274 411 E C -0.094 176.544 176.600 0.064 0.000 0.930 411 E CA -0.868 55.598 56.400 0.109 0.000 0.770 411 E CB 1.861 31.638 29.700 0.129 0.000 1.104 411 E HN 0.777 nan 8.360 nan 0.000 0.403 412 G N 2.580 111.409 108.800 0.049 0.000 2.695 412 G HA2 0.315 4.278 3.960 0.005 0.000 0.290 412 G HA3 0.315 4.278 3.960 0.005 0.000 0.290 412 G C -2.298 172.613 174.900 0.019 0.000 1.410 412 G CA -1.200 43.917 45.100 0.029 0.000 0.844 412 G HN 0.189 nan 8.290 nan 0.000 0.478 413 P HA -0.048 nan 4.420 nan 0.000 0.217 413 P C 0.367 177.667 177.300 -0.000 0.000 1.151 413 P CA 1.219 64.322 63.100 0.005 0.000 0.849 413 P CB 0.313 32.015 31.700 0.003 0.000 0.787 414 D N -1.065 119.336 120.400 0.001 0.000 2.643 414 D HA 0.227 4.869 4.640 0.005 0.000 0.244 414 D C 0.258 176.544 176.300 -0.024 0.000 1.257 414 D CA 0.068 54.062 54.000 -0.009 0.000 0.831 414 D CB 0.476 41.278 40.800 0.003 0.000 1.043 414 D HN 0.251 nan 8.370 nan 0.000 0.488 415 I N 2.581 123.132 120.570 -0.031 0.000 2.406 415 I HA 0.225 4.398 4.170 0.005 0.000 0.290 415 I C -2.073 173.970 176.117 -0.122 0.000 0.999 415 I CA -1.999 59.260 61.300 -0.068 0.000 1.124 415 I CB 2.381 40.384 38.000 0.004 0.000 1.289 415 I HN -0.269 nan 8.210 nan 0.000 0.441 416 P HA 0.140 nan 4.420 nan 0.000 0.271 416 P C -0.430 176.786 177.300 -0.140 0.000 1.218 416 P CA -0.350 62.609 63.100 -0.236 0.000 0.780 416 P CB 1.655 33.100 31.700 -0.425 0.000 0.901 417 K N -0.056 120.322 120.400 -0.037 0.000 2.355 417 K HA 0.120 4.442 4.320 0.005 0.000 0.198 417 K C 0.398 177.034 176.600 0.059 0.000 1.039 417 K CA 0.261 56.579 56.287 0.052 0.000 1.075 417 K CB 0.546 33.147 32.500 0.167 0.000 0.870 417 K HN 0.710 nan 8.250 nan 0.000 0.540 418 T N -1.906 112.657 114.554 0.015 0.000 2.883 418 T HA 0.591 4.944 4.350 0.005 0.000 0.301 418 T C -0.629 174.063 174.700 -0.012 0.000 1.158 418 T CA -0.795 61.333 62.100 0.046 0.000 1.007 418 T CB 1.896 70.835 68.868 0.117 0.000 1.186 418 T HN -0.110 nan 8.240 nan 0.000 0.499 419 V N -1.497 118.431 119.914 0.023 0.000 3.114 419 V HA 0.748 4.870 4.120 0.005 0.000 0.308 419 V C -1.548 174.583 176.094 0.061 0.000 1.168 419 V CA -1.156 61.154 62.300 0.016 0.000 1.015 419 V CB 1.985 33.819 31.823 0.018 0.000 1.050 419 V HN 0.913 nan 8.190 nan 0.000 0.433 420 D N 2.068 122.496 120.400 0.048 0.000 2.304 420 D HA 0.724 5.367 4.640 0.005 0.000 0.250 420 D C -0.445 175.882 176.300 0.046 0.000 1.107 420 D CA 0.364 54.400 54.000 0.059 0.000 0.885 420 D CB 1.798 42.612 40.800 0.023 0.000 1.192 420 D HN 0.898 nan 8.370 nan 0.000 0.436 421 I N -0.188 120.431 120.570 0.082 0.000 2.842 421 I HA 0.149 4.322 4.170 0.005 0.000 0.297 421 I C -1.145 174.984 176.117 0.019 0.000 1.380 421 I CA -0.513 60.792 61.300 0.008 0.000 1.018 421 I CB 1.795 39.770 38.000 -0.043 0.000 1.311 421 I HN 0.071 nan 8.210 nan 0.000 0.439 422 S N 6.812 122.460 115.700 -0.087 0.000 3.170 422 S HA 0.154 4.627 4.470 0.005 0.000 0.257 422 S C 0.884 175.355 174.600 -0.216 0.000 1.284 422 S CA -0.551 57.590 58.200 -0.099 0.000 0.973 422 S CB 0.569 63.706 63.200 -0.105 0.000 1.330 422 S HN 0.583 nan 8.310 nan 0.000 0.493 423 L N 3.988 124.992 121.223 -0.365 0.000 2.030 423 L HA -0.192 4.151 4.340 0.005 0.000 0.222 423 L C 2.345 179.049 176.870 -0.277 0.000 1.082 423 L CA 2.364 56.902 54.840 -0.502 0.000 0.785 423 L CB -1.096 40.392 42.059 -0.951 0.000 0.895 423 L HN 0.685 nan 8.230 nan 0.000 0.439 424 G N -1.767 106.924 108.800 -0.182 0.000 2.448 424 G HA2 -0.261 3.701 3.960 0.005 0.000 0.219 424 G HA3 -0.261 3.701 3.960 0.005 0.000 0.219 424 G C 1.673 176.515 174.900 -0.097 0.000 1.127 424 G CA 0.864 45.915 45.100 -0.082 0.000 0.766 424 G HN 0.432 nan 8.290 nan 0.000 0.552 425 K N -0.102 120.211 120.400 -0.145 0.000 2.379 425 K HA 0.368 4.691 4.320 0.005 0.000 0.194 425 K C 2.506 178.971 176.600 -0.225 0.000 1.031 425 K CA 0.447 56.649 56.287 -0.143 0.000 1.037 425 K CB 0.355 32.783 32.500 -0.120 0.000 0.824 425 K HN 0.253 nan 8.250 nan 0.000 0.516 426 A N 0.495 123.089 122.820 -0.377 0.000 1.924 426 A HA 0.198 4.521 4.320 0.005 0.000 0.211 426 A C 0.249 177.304 177.584 -0.882 0.000 1.198 426 A CA 0.642 52.259 52.037 -0.701 0.000 0.657 426 A CB 0.225 18.624 19.000 -1.001 0.000 0.852 426 A HN 0.078 nan 8.150 nan 0.000 0.454 427 F N -0.964 118.914 119.950 -0.120 0.000 2.588 427 F HA 0.421 4.951 4.527 0.005 0.000 0.314 427 F C 0.420 176.165 175.800 -0.092 0.000 1.069 427 F CA -1.493 56.433 58.000 -0.124 0.000 0.931 427 F CB 1.288 40.200 39.000 -0.147 0.000 1.260 427 F HN -0.024 nan 8.300 nan 0.000 0.465 428 D N 0.859 121.327 120.400 0.113 0.000 2.201 428 D HA 0.119 4.762 4.640 0.005 0.000 0.209 428 D C 0.317 176.671 176.300 0.092 0.000 0.961 428 D CA 1.621 55.658 54.000 0.061 0.000 0.861 428 D CB 0.504 41.308 40.800 0.006 0.000 0.997 428 D HN 0.145 nan 8.370 nan 0.000 0.486 429 I N 0.289 120.900 120.570 0.068 0.000 2.785 429 I HA 0.340 4.513 4.170 0.005 0.000 0.302 429 I C -0.716 175.384 176.117 -0.029 0.000 1.069 429 I CA -0.789 60.543 61.300 0.053 0.000 1.045 429 I CB 2.784 40.794 38.000 0.016 0.000 1.236 429 I HN -0.239 nan 8.210 nan 0.000 0.429 430 L N 5.087 126.294 121.223 -0.026 0.000 2.410 430 L HA 0.721 5.064 4.340 0.005 0.000 0.270 430 L C -1.429 175.313 176.870 -0.212 0.000 0.983 430 L CA -0.588 54.138 54.840 -0.190 0.000 0.822 430 L CB 1.841 43.793 42.059 -0.179 0.000 1.285 430 L HN 0.320 nan 8.230 nan 0.000 0.409 431 V N 3.935 123.649 119.914 -0.333 0.000 2.334 431 V HA 0.403 4.525 4.120 0.005 0.000 0.281 431 V C -0.272 175.563 176.094 -0.431 0.000 1.016 431 V CA -0.542 61.564 62.300 -0.323 0.000 0.832 431 V CB 1.220 32.859 31.823 -0.307 0.000 0.999 431 V HN 0.762 nan 8.190 nan 0.000 0.439 432 Q N 4.370 123.798 119.800 -0.620 0.000 2.257 432 Q HA 0.639 4.981 4.340 0.005 0.000 0.255 432 Q C -1.271 174.527 176.000 -0.338 0.000 0.920 432 Q CA -0.086 55.367 55.803 -0.583 0.000 0.927 432 Q CB 1.425 29.631 28.738 -0.887 0.000 1.229 432 Q HN 0.652 nan 8.270 nan 0.000 0.433 433 I N 4.303 124.781 120.570 -0.153 0.000 2.439 433 I HA 0.184 4.357 4.170 0.005 0.000 0.283 433 I C 0.613 176.761 176.117 0.052 0.000 1.023 433 I CA -0.421 60.856 61.300 -0.039 0.000 1.100 433 I CB 1.687 39.653 38.000 -0.056 0.000 1.238 433 I HN 0.676 nan 8.210 nan 0.000 0.445 434 Q N 3.859 123.735 119.800 0.127 0.000 1.891 434 Q HA -0.091 4.252 4.340 0.005 0.000 0.214 434 Q C 0.821 176.932 176.000 0.186 0.000 0.995 434 Q CA 1.446 57.377 55.803 0.213 0.000 0.866 434 Q CB -0.176 28.691 28.738 0.215 0.000 0.931 434 Q HN 0.534 nan 8.270 nan 0.000 0.422 435 K N 0.889 121.366 120.400 0.128 0.000 2.138 435 K HA 0.399 4.722 4.320 0.005 0.000 0.263 435 K C -0.755 175.878 176.600 0.055 0.000 0.965 435 K CA -0.363 55.972 56.287 0.080 0.000 0.868 435 K CB 1.338 33.878 32.500 0.067 0.000 1.083 435 K HN 0.076 nan 8.250 nan 0.000 0.443 436 V N -0.401 119.537 119.914 0.040 0.000 3.102 436 V HA 0.738 4.860 4.120 0.005 0.000 0.312 436 V C -0.755 175.371 176.094 0.054 0.000 1.135 436 V CA -0.786 61.544 62.300 0.050 0.000 1.022 436 V CB 1.599 33.441 31.823 0.032 0.000 1.056 436 V HN 0.898 nan 8.190 nan 0.000 0.436 437 S N 0.713 116.457 115.700 0.073 0.000 2.634 437 S HA 0.847 5.319 4.470 0.005 0.000 0.296 437 S C -3.221 171.433 174.600 0.091 0.000 1.104 437 S CA -1.914 56.315 58.200 0.048 0.000 0.920 437 S CB 1.685 64.882 63.200 -0.005 0.000 1.111 437 S HN 0.708 nan 8.310 nan 0.000 0.493 438 P HA 0.152 nan 4.420 nan 0.000 0.267 438 P C 0.061 177.459 177.300 0.164 0.000 1.200 438 P CA -0.052 63.093 63.100 0.076 0.000 0.772 438 P CB 0.349 32.038 31.700 -0.018 0.000 0.855 439 S N 2.246 118.084 115.700 0.230 0.000 2.587 439 S HA 0.059 4.532 4.470 0.005 0.000 0.260 439 S C -0.048 174.757 174.600 0.342 0.000 1.353 439 S CA -0.442 57.979 58.200 0.368 0.000 0.995 439 S CB -0.072 63.433 63.200 0.509 0.000 0.912 439 S HN 0.377 nan 8.310 nan 0.000 0.568 440 Q N 0.741 120.771 119.800 0.385 0.000 2.456 440 Q HA 0.345 4.687 4.340 0.005 0.000 0.234 440 Q C 0.686 176.872 176.000 0.310 0.000 1.061 440 Q CA -0.492 55.501 55.803 0.316 0.000 0.896 440 Q CB 1.045 29.954 28.738 0.285 0.000 1.233 440 Q HN 0.679 nan 8.270 nan 0.000 0.506 441 V N -1.425 118.682 119.914 0.321 0.000 3.649 441 V HA 0.104 4.227 4.120 0.005 0.000 0.275 441 V C 0.248 176.370 176.094 0.046 0.000 1.281 441 V CA 0.378 62.796 62.300 0.197 0.000 1.143 441 V CB -0.681 31.246 31.823 0.174 0.000 0.892 441 V HN 0.553 nan 8.190 nan 0.000 0.441 442 H N 0.000 119.130 119.070 0.101 0.000 2.539 442 H HA 0.000 4.559 4.556 0.005 0.000 0.296 442 H CA 0.000 56.091 56.048 0.071 0.000 1.023 442 H CB 0.000 29.796 29.762 0.056 0.000 1.292 442 H HN 0.000 nan 8.280 nan 0.000 0.496