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 2an9_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 Q N 1.052 120.832 119.800 -0.033 0.000 2.288 3 Q HA 0.548 4.889 4.340 0.002 0.000 0.254 3 Q C 0.865 176.838 176.000 -0.046 0.000 0.932 3 Q CA 0.797 56.571 55.803 -0.049 0.000 0.902 3 Q CB 1.120 29.805 28.738 -0.088 0.000 1.203 3 Q HN 0.999 nan 8.270 nan 0.000 0.415 4 G N 1.809 110.600 108.800 -0.015 0.000 2.621 4 G HA2 0.316 4.277 3.960 0.002 0.000 0.271 4 G HA3 0.316 4.277 3.960 0.002 0.000 0.271 4 G C -0.780 174.114 174.900 -0.011 0.000 1.236 4 G CA -0.427 44.685 45.100 0.019 0.000 0.958 4 G HN 0.595 nan 8.290 nan 0.000 0.512 5 T N 0.362 114.938 114.554 0.038 0.000 2.824 5 T HA 0.380 4.732 4.350 0.002 0.000 0.280 5 T C -0.556 174.092 174.700 -0.087 0.000 0.995 5 T CA -0.326 61.756 62.100 -0.030 0.000 1.009 5 T CB 1.534 70.371 68.868 -0.052 0.000 0.955 5 T HN 0.201 nan 8.240 nan 0.000 0.452 6 L N 4.042 125.171 121.223 -0.157 0.000 2.290 6 L HA 0.445 4.786 4.340 0.002 0.000 0.284 6 L C -1.198 175.434 176.870 -0.396 0.000 1.078 6 L CA -0.451 54.297 54.840 -0.154 0.000 0.815 6 L CB -0.077 41.936 42.059 -0.076 0.000 1.162 6 L HN 0.600 nan 8.230 nan 0.000 0.435 7 Y N 4.942 125.073 120.300 -0.281 0.000 2.352 7 Y HA 0.520 5.072 4.550 0.003 0.000 0.339 7 Y C 0.059 175.795 175.900 -0.273 0.000 0.992 7 Y CA -0.454 57.394 58.100 -0.420 0.000 1.100 7 Y CB 1.490 39.276 38.460 -1.123 0.000 1.192 7 Y HN 0.387 nan 8.280 nan 0.000 0.458 8 I N 4.319 124.908 120.570 0.032 0.000 2.336 8 I HA 0.419 4.590 4.170 0.002 0.000 0.292 8 I C -0.973 175.274 176.117 0.217 0.000 0.991 8 I CA -0.843 60.531 61.300 0.124 0.000 1.227 8 I CB 1.144 39.224 38.000 0.134 0.000 1.366 8 I HN 0.226 nan 8.210 nan 0.000 0.466 9 V N 5.207 125.241 119.914 0.202 0.000 2.443 9 V HA 0.472 4.593 4.120 0.002 0.000 0.293 9 V C -0.264 175.883 176.094 0.088 0.000 1.021 9 V CA -0.347 62.054 62.300 0.169 0.000 0.848 9 V CB 1.382 33.319 31.823 0.189 0.000 0.998 9 V HN 0.779 nan 8.190 nan 0.000 0.424 10 S N 2.594 118.268 115.700 -0.043 0.000 2.599 10 S HA 1.010 5.481 4.470 0.002 0.000 0.294 10 S C -0.317 173.788 174.600 -0.825 0.000 1.094 10 S CA -0.383 57.672 58.200 -0.243 0.000 0.931 10 S CB 2.278 65.489 63.200 0.019 0.000 1.093 10 S HN 1.380 nan 8.310 nan 0.000 0.488 11 A N 1.828 124.220 122.820 -0.714 0.000 2.581 11 A HA 0.721 5.043 4.320 0.002 0.000 0.294 11 A C -3.278 174.150 177.584 -0.261 0.000 1.035 11 A CA -1.187 50.388 52.037 -0.771 0.000 0.684 11 A CB 0.336 19.060 19.000 -0.460 0.000 1.282 11 A HN 0.518 nan 8.150 nan 0.000 0.417 12 P HA 0.247 nan 4.420 nan 0.000 0.270 12 P C 0.146 177.426 177.300 -0.033 0.000 1.223 12 P CA 0.200 63.304 63.100 0.006 0.000 0.785 12 P CB 0.502 32.236 31.700 0.056 0.000 0.923 13 S N 0.203 115.891 115.700 -0.021 0.000 2.558 13 S HA 0.285 4.756 4.470 0.002 0.000 0.291 13 S C 1.489 176.077 174.600 -0.020 0.000 1.306 13 S CA 1.275 59.461 58.200 -0.024 0.000 1.056 13 S CB -0.712 62.469 63.200 -0.031 0.000 0.836 13 S HN 0.949 nan 8.310 nan 0.000 0.504 14 G N 1.311 110.102 108.800 -0.015 0.000 2.132 14 G HA2 -0.170 3.792 3.960 0.002 0.000 0.234 14 G HA3 -0.170 3.792 3.960 0.002 0.000 0.234 14 G C 0.486 175.382 174.900 -0.006 0.000 0.989 14 G CA 0.206 45.300 45.100 -0.009 0.000 0.676 14 G HN 1.108 nan 8.290 nan 0.000 0.522 15 A N -0.184 122.627 122.820 -0.015 0.000 2.348 15 A HA 0.634 4.956 4.320 0.002 0.000 0.224 15 A C 2.246 179.835 177.584 0.009 0.000 1.227 15 A CA 1.513 53.542 52.037 -0.014 0.000 0.885 15 A CB -0.203 18.766 19.000 -0.052 0.000 0.933 15 A HN 2.382 nan 8.150 nan 0.000 0.506 16 G N 0.634 109.448 108.800 0.022 0.000 2.182 16 G HA2 -0.318 3.643 3.960 0.002 0.000 0.248 16 G HA3 -0.318 3.643 3.960 0.002 0.000 0.248 16 G C 0.825 175.769 174.900 0.075 0.000 1.042 16 G CA 0.865 46.006 45.100 0.069 0.000 0.775 16 G HN 0.729 nan 8.290 nan 0.000 0.501 17 K N 0.343 120.755 120.400 0.021 0.000 2.044 17 K HA -0.027 4.294 4.320 0.002 0.000 0.204 17 K C 2.815 179.434 176.600 0.032 0.000 1.049 17 K CA 1.865 58.154 56.287 0.004 0.000 0.945 17 K CB -0.370 32.102 32.500 -0.047 0.000 0.724 17 K HN 0.699 nan 8.250 nan 0.000 0.440 18 S N 0.803 116.528 115.700 0.042 0.000 2.370 18 S HA -0.190 4.281 4.470 0.002 0.000 0.226 18 S C 2.166 176.807 174.600 0.069 0.000 1.033 18 S CA 1.677 59.910 58.200 0.055 0.000 1.011 18 S CB -0.748 62.492 63.200 0.066 0.000 0.852 18 S HN 0.526 nan 8.310 nan 0.000 0.457 19 S N 1.966 117.724 115.700 0.097 0.000 2.428 19 S HA 0.142 4.613 4.470 0.002 0.000 0.230 19 S C 1.864 176.632 174.600 0.280 0.000 1.014 19 S CA 0.749 59.039 58.200 0.150 0.000 0.957 19 S CB -0.785 62.477 63.200 0.104 0.000 0.784 19 S HN 0.488 nan 8.310 nan 0.000 0.499 20 L N 0.615 121.960 121.223 0.204 0.000 2.072 20 L HA 0.073 4.415 4.340 0.002 0.000 0.205 20 L C 2.541 179.376 176.870 -0.059 0.000 1.079 20 L CA 1.134 55.984 54.840 0.017 0.000 0.752 20 L CB -0.426 41.584 42.059 -0.083 0.000 0.906 20 L HN 0.310 nan 8.230 nan 0.000 0.436 21 I N -0.839 119.701 120.570 -0.051 0.000 2.202 21 I HA -0.294 3.877 4.170 0.002 0.000 0.242 21 I C 2.555 178.587 176.117 -0.142 0.000 1.091 21 I CA 1.193 62.409 61.300 -0.140 0.000 1.368 21 I CB -0.319 37.636 38.000 -0.075 0.000 1.058 21 I HN 0.298 nan 8.210 nan 0.000 0.410 22 Q N 0.701 120.468 119.800 -0.055 0.000 2.112 22 Q HA -0.247 4.094 4.340 0.002 0.000 0.206 22 Q C 2.417 178.390 176.000 -0.045 0.000 0.987 22 Q CA 2.132 57.907 55.803 -0.046 0.000 0.858 22 Q CB -0.318 28.423 28.738 0.005 0.000 0.905 22 Q HN 0.598 nan 8.270 nan 0.000 0.420 23 A N 0.558 123.384 122.820 0.009 0.000 1.898 23 A HA -0.165 4.156 4.320 0.002 0.000 0.216 23 A C 2.029 179.569 177.584 -0.074 0.000 1.181 23 A CA 1.173 53.222 52.037 0.021 0.000 0.620 23 A CB -0.640 18.460 19.000 0.167 0.000 0.819 23 A HN 0.391 nan 8.150 nan 0.000 0.442 24 L N -0.094 121.040 121.223 -0.148 0.000 2.012 24 L HA -0.154 4.187 4.340 0.002 0.000 0.210 24 L C 2.224 178.958 176.870 -0.228 0.000 1.073 24 L CA 1.869 56.573 54.840 -0.226 0.000 0.748 24 L CB -0.466 41.379 42.059 -0.356 0.000 0.891 24 L HN 0.387 nan 8.230 nan 0.000 0.431 25 L N -0.670 120.409 121.223 -0.240 0.000 2.127 25 L HA -0.233 4.109 4.340 0.002 0.000 0.211 25 L C 2.491 179.271 176.870 -0.150 0.000 1.089 25 L CA 1.484 56.195 54.840 -0.215 0.000 0.757 25 L CB -0.504 41.436 42.059 -0.197 0.000 0.899 25 L HN 0.342 nan 8.230 nan 0.000 0.434 26 K N -1.275 119.057 120.400 -0.114 0.000 2.365 26 K HA -0.104 4.218 4.320 0.002 0.000 0.199 26 K C 1.830 178.380 176.600 -0.082 0.000 1.045 26 K CA 0.973 57.209 56.287 -0.084 0.000 0.962 26 K CB -0.025 32.442 32.500 -0.055 0.000 0.759 26 K HN 0.059 nan 8.250 nan 0.000 0.469 27 T N 0.336 114.833 114.554 -0.094 0.000 3.129 27 T HA 0.058 4.409 4.350 0.002 0.000 0.251 27 T C -0.082 174.558 174.700 -0.101 0.000 1.117 27 T CA 0.225 62.274 62.100 -0.086 0.000 1.034 27 T CB 0.198 69.017 68.868 -0.081 0.000 0.968 27 T HN 0.066 nan 8.240 nan 0.000 0.526 28 Q N 2.310 122.033 119.800 -0.129 0.000 2.337 28 Q HA 0.398 4.740 4.340 0.002 0.000 0.270 28 Q C -2.653 173.225 176.000 -0.204 0.000 1.043 28 Q CA -2.005 53.706 55.803 -0.153 0.000 0.794 28 Q CB 2.307 30.952 28.738 -0.155 0.000 1.281 28 Q HN 0.233 nan 8.270 nan 0.000 0.446 29 P HA 0.176 nan 4.420 nan 0.000 0.276 29 P C 0.409 177.431 177.300 -0.464 0.000 1.252 29 P CA -0.335 62.475 63.100 -0.483 0.000 0.802 29 P CB 1.107 32.243 31.700 -0.939 0.000 1.035 30 L N 0.080 121.082 121.223 -0.369 0.000 2.376 30 L HA -0.119 4.223 4.340 0.002 0.000 0.219 30 L C 2.210 179.025 176.870 -0.092 0.000 1.133 30 L CA 1.015 55.753 54.840 -0.170 0.000 0.816 30 L CB -0.901 41.111 42.059 -0.077 0.000 0.933 30 L HN 0.453 nan 8.230 nan 0.000 0.449 31 Y N -2.368 117.939 120.300 0.010 0.000 2.561 31 Y HA 0.048 4.599 4.550 0.002 0.000 0.291 31 Y C 1.605 177.519 175.900 0.024 0.000 1.141 31 Y CA -0.055 58.055 58.100 0.016 0.000 1.303 31 Y CB -0.735 37.730 38.460 0.009 0.000 1.015 31 Y HN 0.067 nan 8.280 nan 0.000 0.547 32 D N 0.055 120.457 120.400 0.004 0.000 2.369 32 D HA 0.123 4.764 4.640 0.002 0.000 0.231 32 D C 0.047 176.387 176.300 0.067 0.000 0.967 32 D CA 1.282 55.329 54.000 0.078 0.000 0.905 32 D CB 0.235 41.047 40.800 0.020 0.000 1.044 32 D HN 0.232 nan 8.370 nan 0.000 0.487 33 T N 0.595 115.152 114.554 0.006 0.000 2.952 33 T HA 0.568 4.919 4.350 0.002 0.000 0.305 33 T C -0.609 174.097 174.700 0.010 0.000 1.064 33 T CA -0.757 61.373 62.100 0.050 0.000 1.008 33 T CB 2.876 71.743 68.868 -0.002 0.000 1.078 33 T HN -0.181 nan 8.240 nan 0.000 0.459 34 Q N 0.548 120.395 119.800 0.077 0.000 2.553 34 Q HA 0.762 5.104 4.340 0.002 0.000 0.293 34 Q C -1.345 174.712 176.000 0.094 0.000 1.038 34 Q CA -1.024 54.801 55.803 0.038 0.000 0.777 34 Q CB 3.123 31.883 28.738 0.037 0.000 1.487 34 Q HN 0.467 nan 8.270 nan 0.000 0.426 35 V N 1.074 121.005 119.914 0.029 0.000 2.612 35 V HA 0.501 4.622 4.120 0.002 0.000 0.301 35 V C -0.463 175.650 176.094 0.031 0.000 1.046 35 V CA -0.207 62.126 62.300 0.056 0.000 0.946 35 V CB 1.859 33.670 31.823 -0.019 0.000 1.003 35 V HN 0.912 nan 8.190 nan 0.000 0.459 36 S N 5.477 121.211 115.700 0.057 0.000 2.565 36 S HA 0.509 4.981 4.470 0.002 0.000 0.276 36 S C -0.501 174.077 174.600 -0.037 0.000 1.326 36 S CA -0.632 57.592 58.200 0.040 0.000 1.045 36 S CB 1.309 64.558 63.200 0.081 0.000 0.918 36 S HN 0.776 nan 8.310 nan 0.000 0.505 37 V N 3.681 123.571 119.914 -0.041 0.000 2.348 37 V HA 0.304 4.426 4.120 0.002 0.000 0.270 37 V C 0.502 176.586 176.094 -0.016 0.000 1.037 37 V CA -0.566 61.633 62.300 -0.169 0.000 0.872 37 V CB 0.355 31.996 31.823 -0.305 0.000 1.002 37 V HN 0.992 nan 8.190 nan 0.000 0.464 38 S N 4.044 119.693 115.700 -0.085 0.000 2.614 38 S HA 0.365 4.837 4.470 0.002 0.000 0.265 38 S C -0.008 174.761 174.600 0.282 0.000 1.303 38 S CA -0.564 57.751 58.200 0.192 0.000 1.000 38 S CB 0.404 63.779 63.200 0.293 0.000 0.935 38 S HN 0.716 nan 8.310 nan 0.000 0.551 39 H N 0.703 120.023 119.070 0.416 0.000 2.525 39 H HA 0.455 5.012 4.556 0.002 0.000 0.339 39 H C 0.126 175.724 175.328 0.449 0.000 1.109 39 H CA 0.146 56.451 56.048 0.427 0.000 1.352 39 H CB 1.489 31.494 29.762 0.406 0.000 1.461 39 H HN 0.453 nan 8.280 nan 0.000 0.533 40 T N 0.367 115.132 114.554 0.350 0.000 2.894 40 T HA 0.109 4.460 4.350 0.002 0.000 0.309 40 T C 1.072 175.833 174.700 0.102 0.000 1.208 40 T CA -0.416 61.696 62.100 0.021 0.000 1.016 40 T CB 1.168 69.683 68.868 -0.588 0.000 1.192 40 T HN 0.728 nan 8.240 nan 0.000 0.491 41 T N 0.657 115.189 114.554 -0.037 0.000 3.067 41 T HA 0.133 4.485 4.350 0.002 0.000 0.257 41 T C 0.974 175.697 174.700 0.038 0.000 1.105 41 T CA -0.045 62.103 62.100 0.081 0.000 1.104 41 T CB -0.284 68.663 68.868 0.133 0.000 0.925 41 T HN 0.767 nan 8.240 nan 0.000 0.498 42 R N 1.546 121.993 120.500 -0.089 0.000 2.734 42 R HA 0.163 4.505 4.340 0.002 0.000 0.266 42 R C -0.245 176.078 176.300 0.039 0.000 1.044 42 R CA -0.495 55.577 56.100 -0.047 0.000 1.128 42 R CB 0.175 30.409 30.300 -0.110 0.000 1.010 42 R HN 0.067 nan 8.270 nan 0.000 0.461 43 Q N 2.112 121.895 119.800 -0.028 0.000 2.337 43 Q HA 0.152 4.493 4.340 0.002 0.000 0.270 43 Q C -2.009 173.850 176.000 -0.236 0.000 1.002 43 Q CA -1.727 54.005 55.803 -0.118 0.000 0.888 43 Q CB 0.588 29.269 28.738 -0.096 0.000 1.222 43 Q HN 0.552 nan 8.270 nan 0.000 0.400 44 P HA 0.019 nan 4.420 nan 0.000 0.263 44 P C -0.230 176.897 177.300 -0.288 0.000 1.195 44 P CA 0.351 62.988 63.100 -0.771 0.000 0.762 44 P CB 0.487 31.582 31.700 -1.007 0.000 0.799 45 R N 4.429 124.846 120.500 -0.138 0.000 2.649 45 R HA 0.302 4.643 4.340 0.002 0.000 0.270 45 R C -1.947 174.303 176.300 -0.083 0.000 1.105 45 R CA -1.513 54.540 56.100 -0.077 0.000 1.193 45 R CB -0.896 29.385 30.300 -0.031 0.000 1.120 45 R HN 0.354 nan 8.270 nan 0.000 0.561 46 P HA -0.000 nan 4.420 nan 0.000 0.264 46 P C 0.400 177.675 177.300 -0.041 0.000 1.193 46 P CA 1.006 64.079 63.100 -0.045 0.000 0.763 46 P CB 0.655 32.335 31.700 -0.032 0.000 0.810 47 G N 1.994 110.777 108.800 -0.029 0.000 2.258 47 G HA2 -0.219 3.743 3.960 0.002 0.000 0.233 47 G HA3 -0.219 3.743 3.960 0.002 0.000 0.233 47 G C 0.105 175.000 174.900 -0.008 0.000 1.006 47 G CA -0.387 44.705 45.100 -0.013 0.000 0.620 47 G HN 0.553 nan 8.290 nan 0.000 0.511 48 E N 0.418 120.592 120.200 -0.044 0.000 2.338 48 E HA 0.465 4.817 4.350 0.002 0.000 0.272 48 E C -0.197 176.490 176.600 0.145 0.000 1.029 48 E CA -0.070 56.332 56.400 0.004 0.000 0.872 48 E CB 1.828 31.550 29.700 0.037 0.000 1.015 48 E HN 0.204 nan 8.360 nan 0.000 0.417 49 V N 3.163 123.259 119.914 0.304 0.000 2.604 49 V HA 0.076 4.198 4.120 0.002 0.000 0.305 49 V C 0.161 176.476 176.094 0.368 0.000 1.043 49 V CA -0.920 61.545 62.300 0.276 0.000 0.888 49 V CB 1.569 33.507 31.823 0.193 0.000 0.995 49 V HN 0.688 nan 8.190 nan 0.000 0.429 50 H N 2.713 121.952 119.070 0.281 0.000 2.928 50 H HA 0.204 4.761 4.556 0.003 0.000 0.338 50 H C 1.316 176.647 175.328 0.005 0.000 1.047 50 H CA 1.807 58.015 56.048 0.267 0.000 1.435 50 H CB 1.056 30.985 29.762 0.279 0.000 1.428 50 H HN 1.045 nan 8.280 nan 0.000 0.590 51 G N 3.980 112.429 108.800 -0.585 0.000 2.212 51 G HA2 -0.345 3.616 3.960 0.002 0.000 0.266 51 G HA3 -0.345 3.616 3.960 0.002 0.000 0.266 51 G C 0.999 175.583 174.900 -0.527 0.000 0.978 51 G CA 0.854 45.483 45.100 -0.785 0.000 0.632 51 G HN 0.658 nan 8.290 nan 0.000 0.537 52 E N -0.930 119.083 120.200 -0.311 0.000 2.083 52 E HA 0.184 4.536 4.350 0.002 0.000 0.193 52 E C 2.013 178.375 176.600 -0.396 0.000 0.950 52 E CA 0.623 56.853 56.400 -0.283 0.000 0.849 52 E CB 0.278 29.883 29.700 -0.160 0.000 0.827 52 E HN 0.632 nan 8.360 nan 0.000 0.465 53 H N -1.903 117.037 119.070 -0.217 0.000 2.388 53 H HA 0.215 4.772 4.556 0.002 0.000 0.304 53 H C -0.258 174.672 175.328 -0.664 0.000 1.049 53 H CA 0.888 56.772 56.048 -0.275 0.000 1.371 53 H CB 0.466 30.250 29.762 0.037 0.000 1.436 53 H HN 0.053 nan 8.280 nan 0.000 0.544 54 Y N -1.620 118.422 120.300 -0.429 0.000 2.615 54 Y HA 0.318 4.870 4.550 0.003 0.000 0.341 54 Y C -1.276 173.926 175.900 -1.164 0.000 1.089 54 Y CA -1.405 56.209 58.100 -0.811 0.000 1.049 54 Y CB 1.427 39.213 38.460 -1.124 0.000 1.296 54 Y HN -0.160 nan 8.280 nan 0.000 0.470 55 F N 2.338 121.885 119.950 -0.672 0.000 2.371 55 F HA 0.385 4.914 4.527 0.003 0.000 0.363 55 F C -0.687 174.856 175.800 -0.429 0.000 1.122 55 F CA -0.469 57.050 58.000 -0.802 0.000 1.129 55 F CB 0.140 38.653 39.000 -0.812 0.000 1.173 55 F HN 0.179 nan 8.300 nan 0.000 0.489 56 F N 3.563 123.584 119.950 0.119 0.000 2.410 56 F HA 0.542 5.070 4.527 0.002 0.000 0.348 56 F C 0.252 176.257 175.800 0.343 0.000 1.106 56 F CA -0.778 57.373 58.000 0.251 0.000 1.163 56 F CB 0.930 40.065 39.000 0.224 0.000 1.129 56 F HN 0.195 nan 8.300 nan 0.000 0.516 57 V N 0.195 120.381 119.914 0.452 0.000 3.114 57 V HA 0.533 4.655 4.120 0.002 0.000 0.308 57 V C -0.646 175.620 176.094 0.286 0.000 1.168 57 V CA -1.316 61.206 62.300 0.369 0.000 1.015 57 V CB 1.766 33.829 31.823 0.399 0.000 1.050 57 V HN 0.623 nan 8.190 nan 0.000 0.433 58 N N 0.769 119.598 118.700 0.216 0.000 2.482 58 N HA 0.210 4.952 4.740 0.002 0.000 0.260 58 N C 1.178 176.822 175.510 0.224 0.000 1.236 58 N CA 0.207 53.355 53.050 0.162 0.000 0.938 58 N CB 0.461 39.011 38.487 0.105 0.000 1.128 58 N HN 0.943 nan 8.380 nan 0.000 0.448 59 H N 0.416 119.500 119.070 0.023 0.000 2.362 59 H HA -0.176 4.382 4.556 0.002 0.000 0.294 59 H C 0.415 175.737 175.328 -0.010 0.000 1.113 59 H CA 1.320 57.340 56.048 -0.048 0.000 1.253 59 H CB 0.452 30.165 29.762 -0.081 0.000 1.363 59 H HN 0.528 nan 8.280 nan 0.000 0.494 60 D N -0.063 120.422 120.400 0.143 0.000 2.183 60 D HA -0.113 4.528 4.640 0.002 0.000 0.203 60 D C 2.049 178.391 176.300 0.071 0.000 0.969 60 D CA 0.758 54.803 54.000 0.075 0.000 0.842 60 D CB -0.181 40.652 40.800 0.054 0.000 0.957 60 D HN 0.535 nan 8.370 nan 0.000 0.484 61 E N -0.414 119.848 120.200 0.104 0.000 2.072 61 E HA -0.147 4.205 4.350 0.002 0.000 0.190 61 E C 1.876 178.526 176.600 0.083 0.000 0.982 61 E CA 0.373 56.822 56.400 0.081 0.000 0.803 61 E CB -0.142 29.623 29.700 0.107 0.000 0.755 61 E HN 0.093 nan 8.360 nan 0.000 0.453 62 F N 1.629 121.593 119.950 0.022 0.000 2.069 62 F HA -0.198 4.331 4.527 0.002 0.000 0.298 62 F C 2.036 177.817 175.800 -0.032 0.000 1.113 62 F CA 1.873 59.894 58.000 0.035 0.000 1.214 62 F CB -0.061 38.926 39.000 -0.023 0.000 0.978 62 F HN -0.088 nan 8.300 nan 0.000 0.474 63 K N 0.103 120.598 120.400 0.157 0.000 2.020 63 K HA -0.265 4.056 4.320 0.002 0.000 0.212 63 K C 1.912 178.503 176.600 -0.016 0.000 1.050 63 K CA 2.276 58.588 56.287 0.042 0.000 0.929 63 K CB -0.448 32.043 32.500 -0.014 0.000 0.714 63 K HN 0.348 nan 8.250 nan 0.000 0.443 64 E N 0.560 120.738 120.200 -0.036 0.000 2.065 64 E HA -0.246 4.106 4.350 0.002 0.000 0.201 64 E C 2.084 178.586 176.600 -0.163 0.000 1.016 64 E CA 1.868 58.218 56.400 -0.083 0.000 0.818 64 E CB -0.172 29.482 29.700 -0.076 0.000 0.749 64 E HN 0.288 nan 8.360 nan 0.000 0.453 65 M N 0.164 119.614 119.600 -0.250 0.000 2.108 65 M HA -0.185 4.297 4.480 0.002 0.000 0.261 65 M C 2.372 178.395 176.300 -0.461 0.000 1.066 65 M CA 1.379 56.385 55.300 -0.490 0.000 1.107 65 M CB -0.361 31.746 32.600 -0.823 0.000 1.356 65 M HN 0.141 nan 8.290 nan 0.000 0.406 66 I N -0.788 119.641 120.570 -0.236 0.000 2.163 66 I HA -0.300 3.872 4.170 0.002 0.000 0.243 66 I C 2.683 178.728 176.117 -0.120 0.000 1.085 66 I CA 1.305 62.518 61.300 -0.145 0.000 1.347 66 I CB -0.463 37.482 38.000 -0.093 0.000 1.044 66 I HN 0.273 nan 8.210 nan 0.000 0.408 67 S N 0.639 116.280 115.700 -0.099 0.000 2.447 67 S HA -0.136 4.335 4.470 0.002 0.000 0.233 67 S C 1.794 176.344 174.600 -0.084 0.000 1.006 67 S CA 0.937 59.097 58.200 -0.066 0.000 0.957 67 S CB -0.197 62.971 63.200 -0.052 0.000 0.773 67 S HN 0.482 nan 8.310 nan 0.000 0.507 68 R N -0.037 120.384 120.500 -0.132 0.000 2.466 68 R HA 0.252 4.593 4.340 0.002 0.000 0.279 68 R C -0.571 175.637 176.300 -0.154 0.000 0.976 68 R CA 0.300 56.320 56.100 -0.134 0.000 1.081 68 R CB -0.262 29.948 30.300 -0.151 0.000 1.215 68 R HN 0.007 nan 8.270 nan 0.000 0.546 69 D N 0.428 120.739 120.400 -0.149 0.000 2.746 69 D HA -0.190 4.451 4.640 0.002 0.000 0.236 69 D C 0.725 176.904 176.300 -0.201 0.000 1.129 69 D CA 1.005 54.932 54.000 -0.122 0.000 0.691 69 D CB -0.886 39.875 40.800 -0.065 0.000 1.077 69 D HN 0.578 nan 8.370 nan 0.000 0.432 70 A N -0.835 121.746 122.820 -0.398 0.000 2.067 70 A HA 0.034 4.355 4.320 0.002 0.000 0.219 70 A C 0.713 177.989 177.584 -0.515 0.000 1.158 70 A CA 0.752 52.444 52.037 -0.574 0.000 0.661 70 A CB 0.090 18.535 19.000 -0.925 0.000 0.801 70 A HN 0.185 nan 8.150 nan 0.000 0.452 71 F N -1.399 118.471 119.950 -0.134 0.000 2.436 71 F HA 0.450 4.978 4.527 0.002 0.000 0.340 71 F C 0.794 176.601 175.800 0.012 0.000 1.113 71 F CA -1.322 56.641 58.000 -0.063 0.000 1.022 71 F CB 1.505 40.477 39.000 -0.047 0.000 1.128 71 F HN -0.037 nan 8.300 nan 0.000 0.466 72 L N 1.814 123.179 121.223 0.237 0.000 2.131 72 L HA -0.053 4.289 4.340 0.002 0.000 0.210 72 L C 0.302 177.271 176.870 0.165 0.000 1.092 72 L CA 1.721 56.656 54.840 0.157 0.000 0.759 72 L CB -0.511 41.619 42.059 0.119 0.000 0.903 72 L HN 0.755 nan 8.230 nan 0.000 0.435 73 E N -1.500 118.822 120.200 0.203 0.000 2.375 73 E HA 0.430 4.781 4.350 0.002 0.000 0.280 73 E C -0.923 175.749 176.600 0.119 0.000 0.972 73 E CA -0.852 55.629 56.400 0.136 0.000 0.782 73 E CB 0.853 30.583 29.700 0.049 0.000 1.229 73 E HN 0.227 nan 8.360 nan 0.000 0.439 74 H N 0.116 119.147 119.070 -0.066 0.000 3.017 74 H HA 0.936 5.493 4.556 0.002 0.000 0.346 74 H C -1.632 173.673 175.328 -0.039 0.000 1.286 74 H CA -0.721 55.252 56.048 -0.124 0.000 1.120 74 H CB 1.221 30.820 29.762 -0.271 0.000 1.860 74 H HN 1.149 nan 8.280 nan 0.000 0.542 75 A N 1.117 123.893 122.820 -0.074 0.000 2.586 75 A HA 0.405 4.726 4.320 0.002 0.000 0.291 75 A C -1.367 176.073 177.584 -0.240 0.000 1.062 75 A CA -0.564 51.333 52.037 -0.234 0.000 0.666 75 A CB 1.787 20.619 19.000 -0.281 0.000 1.281 75 A HN 0.833 nan 8.150 nan 0.000 0.421 76 E N 0.519 120.466 120.200 -0.423 0.000 2.174 76 E HA 0.599 4.951 4.350 0.002 0.000 0.282 76 E C -1.415 175.046 176.600 -0.231 0.000 0.992 76 E CA -0.475 55.599 56.400 -0.544 0.000 0.803 76 E CB 1.277 30.523 29.700 -0.757 0.000 1.090 76 E HN 0.542 nan 8.360 nan 0.000 0.396 77 V N 5.670 125.556 119.914 -0.045 0.000 2.482 77 V HA 0.245 4.366 4.120 0.002 0.000 0.295 77 V C -0.438 175.779 176.094 0.204 0.000 1.026 77 V CA -0.894 61.430 62.300 0.040 0.000 0.856 77 V CB 0.859 32.625 31.823 -0.096 0.000 1.001 77 V HN 0.910 nan 8.190 nan 0.000 0.424 78 F N 4.949 124.910 119.950 0.018 0.000 2.694 78 F HA -0.156 4.373 4.527 0.003 0.000 0.215 78 F C 1.317 177.147 175.800 0.050 0.000 1.032 78 F CA 1.654 59.678 58.000 0.039 0.000 0.871 78 F CB -0.680 38.352 39.000 0.054 0.000 0.776 78 F HN 1.272 nan 8.300 nan 0.000 0.850 79 G N 1.116 109.803 108.800 -0.188 0.000 2.141 79 G HA2 -0.315 3.646 3.960 0.002 0.000 0.242 79 G HA3 -0.315 3.646 3.960 0.002 0.000 0.242 79 G C 0.005 174.857 174.900 -0.081 0.000 0.982 79 G CA 0.194 45.151 45.100 -0.238 0.000 0.662 79 G HN 0.841 nan 8.290 nan 0.000 0.527 80 N N -1.766 116.909 118.700 -0.042 0.000 2.610 80 N HA 0.658 5.400 4.740 0.002 0.000 0.264 80 N C -1.318 174.079 175.510 -0.190 0.000 1.348 80 N CA -0.839 52.184 53.050 -0.046 0.000 0.819 80 N CB 1.287 39.702 38.487 -0.120 0.000 1.521 80 N HN 0.068 nan 8.380 nan 0.000 0.497 81 Y N 0.669 120.680 120.300 -0.482 0.000 2.387 81 Y HA 0.506 5.058 4.550 0.003 0.000 0.330 81 Y C -0.802 174.722 175.900 -0.628 0.000 1.133 81 Y CA -0.086 57.634 58.100 -0.633 0.000 1.152 81 Y CB 0.797 38.415 38.460 -1.403 0.000 1.215 81 Y HN 0.385 nan 8.280 nan 0.000 0.466 82 Y N -0.074 120.227 120.300 0.002 0.000 2.534 82 Y HA 0.754 5.306 4.550 0.003 0.000 0.345 82 Y C 0.252 176.300 175.900 0.247 0.000 1.031 82 Y CA -1.319 56.913 58.100 0.220 0.000 1.022 82 Y CB 2.661 41.197 38.460 0.126 0.000 1.292 82 Y HN 0.693 nan 8.280 nan 0.000 0.459 83 G N -0.014 108.981 108.800 0.325 0.000 2.601 83 G HA2 0.508 4.470 3.960 0.002 0.000 0.291 83 G HA3 0.508 4.470 3.960 0.002 0.000 0.291 83 G C -1.755 173.245 174.900 0.166 0.000 1.456 83 G CA -0.887 44.148 45.100 -0.109 0.000 0.804 83 G HN 0.360 nan 8.290 nan 0.000 0.499 84 T N 1.483 116.170 114.554 0.221 0.000 2.788 84 T HA 0.530 4.881 4.350 0.002 0.000 0.296 84 T C 0.611 175.586 174.700 0.459 0.000 1.009 84 T CA -0.261 62.036 62.100 0.329 0.000 0.949 84 T CB 0.834 69.826 68.868 0.206 0.000 0.946 84 T HN 0.946 nan 8.240 nan 0.000 0.453 85 S N 3.413 119.378 115.700 0.441 0.000 2.533 85 S HA 0.185 4.656 4.470 0.002 0.000 0.282 85 S C 1.411 176.076 174.600 0.109 0.000 1.304 85 S CA -0.821 57.489 58.200 0.184 0.000 1.063 85 S CB 1.215 64.417 63.200 0.003 0.000 0.881 85 S HN 0.772 nan 8.310 nan 0.000 0.493 86 R N 1.928 122.453 120.500 0.043 0.000 2.083 86 R HA -0.194 4.147 4.340 0.002 0.000 0.237 86 R C 2.163 178.471 176.300 0.013 0.000 1.137 86 R CA 1.981 58.100 56.100 0.032 0.000 0.951 86 R CB -0.437 29.866 30.300 0.005 0.000 0.851 86 R HN 0.935 nan 8.270 nan 0.000 0.434 87 E N -0.239 119.949 120.200 -0.020 0.000 2.023 87 E HA -0.223 4.128 4.350 0.002 0.000 0.196 87 E C 1.806 178.411 176.600 0.008 0.000 1.003 87 E CA 1.679 58.067 56.400 -0.020 0.000 0.809 87 E CB -0.197 29.473 29.700 -0.050 0.000 0.755 87 E HN 0.485 nan 8.360 nan 0.000 0.449 88 A N 0.863 123.700 122.820 0.027 0.000 1.933 88 A HA -0.160 4.161 4.320 0.002 0.000 0.218 88 A C 2.135 179.754 177.584 0.059 0.000 1.175 88 A CA 1.213 53.282 52.037 0.053 0.000 0.628 88 A CB -0.510 18.544 19.000 0.090 0.000 0.814 88 A HN 0.330 nan 8.150 nan 0.000 0.444 89 I N 0.089 120.697 120.570 0.064 0.000 2.142 89 I HA -0.227 3.944 4.170 0.002 0.000 0.240 89 I C 2.381 178.521 176.117 0.040 0.000 1.078 89 I CA 1.737 63.073 61.300 0.060 0.000 1.343 89 I CB -1.633 36.407 38.000 0.066 0.000 1.046 89 I HN 0.469 nan 8.210 nan 0.000 0.405 90 E N 0.171 120.388 120.200 0.028 0.000 2.085 90 E HA -0.278 4.074 4.350 0.002 0.000 0.194 90 E C 2.216 178.825 176.600 0.015 0.000 0.994 90 E CA 1.229 57.638 56.400 0.015 0.000 0.801 90 E CB -0.122 29.581 29.700 0.006 0.000 0.743 90 E HN 0.511 nan 8.360 nan 0.000 0.453 91 Q N 0.031 119.843 119.800 0.020 0.000 2.084 91 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 91 Q C 2.249 178.266 176.000 0.028 0.000 0.978 91 Q CA 1.288 57.103 55.803 0.020 0.000 0.844 91 Q CB 0.192 28.943 28.738 0.022 0.000 0.898 91 Q HN 0.149 nan 8.270 nan 0.000 0.426 92 V N 0.535 120.472 119.914 0.038 0.000 2.407 92 V HA -0.205 3.917 4.120 0.002 0.000 0.245 92 V C 2.077 178.197 176.094 0.044 0.000 1.041 92 V CA 1.182 63.509 62.300 0.046 0.000 1.040 92 V CB -0.315 31.542 31.823 0.057 0.000 0.671 92 V HN 0.357 nan 8.190 nan 0.000 0.455 93 L N 0.270 121.515 121.223 0.037 0.000 2.191 93 L HA -0.108 4.233 4.340 0.002 0.000 0.212 93 L C 2.462 179.340 176.870 0.015 0.000 1.103 93 L CA 1.370 56.226 54.840 0.026 0.000 0.769 93 L CB -0.563 41.503 42.059 0.011 0.000 0.908 93 L HN 0.362 nan 8.230 nan 0.000 0.438 94 A N -0.671 122.157 122.820 0.012 0.000 2.169 94 A HA -0.066 4.256 4.320 0.002 0.000 0.212 94 A C 2.082 179.673 177.584 0.012 0.000 1.153 94 A CA 1.195 53.235 52.037 0.004 0.000 0.756 94 A CB -0.560 18.441 19.000 0.001 0.000 0.813 94 A HN 0.448 nan 8.150 nan 0.000 0.471 95 T N -4.454 110.114 114.554 0.024 0.000 3.219 95 T HA 0.402 4.754 4.350 0.002 0.000 0.249 95 T C 1.286 176.010 174.700 0.041 0.000 1.099 95 T CA 0.971 63.090 62.100 0.031 0.000 0.988 95 T CB -0.122 68.771 68.868 0.041 0.000 0.999 95 T HN 1.525 nan 8.240 nan 0.000 0.550 96 G N 0.591 109.414 108.800 0.038 0.000 2.159 96 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 96 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 96 G C 0.023 174.969 174.900 0.078 0.000 0.977 96 G CA -0.089 45.040 45.100 0.048 0.000 0.652 96 G HN 0.693 nan 8.290 nan 0.000 0.531 97 V N 1.694 121.658 119.914 0.084 0.000 2.583 97 V HA 0.361 4.482 4.120 0.002 0.000 0.287 97 V C 0.277 176.444 176.094 0.121 0.000 1.051 97 V CA -0.637 61.727 62.300 0.106 0.000 1.010 97 V CB 1.364 33.245 31.823 0.097 0.000 0.988 97 V HN 0.268 nan 8.190 nan 0.000 0.478 98 D N 3.322 123.822 120.400 0.167 0.000 2.351 98 D HA 0.369 5.011 4.640 0.002 0.000 0.251 98 D C -0.368 176.092 176.300 0.267 0.000 1.137 98 D CA 0.038 54.179 54.000 0.235 0.000 0.879 98 D CB 1.749 42.766 40.800 0.361 0.000 1.181 98 D HN 0.246 nan 8.370 nan 0.000 0.448 99 V N 3.224 123.276 119.914 0.231 0.000 2.444 99 V HA 0.270 4.391 4.120 0.002 0.000 0.294 99 V C -0.307 175.915 176.094 0.213 0.000 1.022 99 V CA -0.848 61.585 62.300 0.223 0.000 0.850 99 V CB 0.916 32.817 31.823 0.130 0.000 0.992 99 V HN 0.308 nan 8.190 nan 0.000 0.426 100 F N 5.100 125.118 119.950 0.113 0.000 2.420 100 F HA 0.506 5.035 4.527 0.002 0.000 0.352 100 F C -0.020 175.826 175.800 0.077 0.000 1.108 100 F CA -0.516 57.549 58.000 0.109 0.000 1.162 100 F CB 1.202 40.226 39.000 0.040 0.000 1.118 100 F HN 0.204 nan 8.300 nan 0.000 0.510 101 L N 4.122 125.445 121.223 0.165 0.000 2.318 101 L HA 0.240 4.582 4.340 0.002 0.000 0.277 101 L C -0.445 176.505 176.870 0.132 0.000 1.008 101 L CA -0.648 54.266 54.840 0.125 0.000 0.846 101 L CB 0.881 42.994 42.059 0.089 0.000 1.220 101 L HN 0.378 nan 8.230 nan 0.000 0.423 102 D N 5.499 125.967 120.400 0.114 0.000 2.453 102 D HA 0.349 4.990 4.640 0.002 0.000 0.223 102 D C -0.380 175.956 176.300 0.059 0.000 1.183 102 D CA 0.049 54.101 54.000 0.087 0.000 0.933 102 D CB 0.045 40.884 40.800 0.065 0.000 1.038 102 D HN 0.435 nan 8.370 nan 0.000 0.513 103 I N -0.279 120.327 120.570 0.061 0.000 3.095 103 I HA 0.532 4.704 4.170 0.002 0.000 0.310 103 I C -0.440 175.698 176.117 0.034 0.000 1.196 103 I CA -1.124 60.193 61.300 0.029 0.000 0.985 103 I CB 2.113 40.141 38.000 0.047 0.000 1.250 103 I HN 0.029 nan 8.210 nan 0.000 0.446 104 D N 3.194 123.572 120.400 -0.036 0.000 2.398 104 D HA -0.011 4.631 4.640 0.002 0.000 0.247 104 D C 1.170 177.515 176.300 0.076 0.000 1.227 104 D CA -0.444 53.553 54.000 -0.005 0.000 0.980 104 D CB 0.638 41.344 40.800 -0.157 0.000 1.106 104 D HN 0.939 nan 8.370 nan 0.000 0.493 105 W N 0.315 121.697 121.300 0.137 0.000 2.364 105 W HA -0.187 4.474 4.660 0.002 0.000 0.281 105 W C 1.290 177.797 176.519 -0.020 0.000 1.219 105 W CA 0.707 58.145 57.345 0.155 0.000 1.220 105 W CB -0.969 28.525 29.460 0.058 0.000 1.127 105 W HN 0.394 nan 8.180 nan 0.000 0.556 106 Q N 0.697 119.902 119.800 -0.992 0.000 2.123 106 Q HA -0.015 4.327 4.340 0.002 0.000 0.199 106 Q C 2.772 178.548 176.000 -0.374 0.000 0.966 106 Q CA 1.689 56.951 55.803 -0.902 0.000 0.845 106 Q CB -0.640 27.466 28.738 -1.053 0.000 0.907 106 Q HN 0.436 nan 8.270 nan 0.000 0.439 107 G N 0.752 109.399 108.800 -0.254 0.000 2.403 107 G HA2 -0.120 3.841 3.960 0.002 0.000 0.216 107 G HA3 -0.120 3.841 3.960 0.002 0.000 0.216 107 G C 1.514 176.385 174.900 -0.048 0.000 1.154 107 G CA 0.643 45.673 45.100 -0.117 0.000 0.784 107 G HN 0.381 nan 8.290 nan 0.000 0.538 108 A N 0.690 123.507 122.820 -0.005 0.000 1.908 108 A HA -0.124 4.198 4.320 0.002 0.000 0.218 108 A C 2.312 179.870 177.584 -0.043 0.000 1.181 108 A CA 1.987 54.030 52.037 0.009 0.000 0.627 108 A CB -0.443 18.593 19.000 0.060 0.000 0.818 108 A HN 0.445 nan 8.150 nan 0.000 0.445 109 Q N -0.760 119.022 119.800 -0.029 0.000 2.050 109 Q HA -0.237 4.105 4.340 0.002 0.000 0.202 109 Q C 2.342 178.324 176.000 -0.030 0.000 0.980 109 Q CA 1.798 57.588 55.803 -0.022 0.000 0.840 109 Q CB -0.227 28.524 28.738 0.023 0.000 0.898 109 Q HN 0.789 nan 8.270 nan 0.000 0.424 110 Q N -0.075 119.700 119.800 -0.041 0.000 2.124 110 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 110 Q C 2.067 178.063 176.000 -0.007 0.000 0.977 110 Q CA 0.880 56.668 55.803 -0.024 0.000 0.850 110 Q CB 0.020 28.738 28.738 -0.034 0.000 0.901 110 Q HN 0.361 nan 8.270 nan 0.000 0.429 111 I N 0.605 121.170 120.570 -0.008 0.000 2.252 111 I HA -0.225 3.947 4.170 0.002 0.000 0.245 111 I C 2.241 178.349 176.117 -0.014 0.000 1.102 111 I CA 1.382 62.681 61.300 -0.001 0.000 1.385 111 I CB -0.919 37.084 38.000 0.004 0.000 1.064 111 I HN 0.227 nan 8.210 nan 0.000 0.414 112 R N 0.756 121.236 120.500 -0.033 0.000 2.103 112 R HA -0.231 4.111 4.340 0.002 0.000 0.242 112 R C 2.327 178.612 176.300 -0.025 0.000 1.142 112 R CA 1.826 57.900 56.100 -0.043 0.000 0.960 112 R CB -0.263 29.997 30.300 -0.068 0.000 0.858 112 R HN 0.606 nan 8.270 nan 0.000 0.439 113 Q N 0.185 119.975 119.800 -0.017 0.000 2.123 113 Q HA -0.108 4.234 4.340 0.002 0.000 0.199 113 Q C 1.611 177.611 176.000 -0.000 0.000 0.966 113 Q CA 1.115 56.913 55.803 -0.008 0.000 0.845 113 Q CB -0.075 28.661 28.738 -0.003 0.000 0.907 113 Q HN 0.270 nan 8.270 nan 0.000 0.439 114 K N -0.243 120.159 120.400 0.004 0.000 2.305 114 K HA 0.116 4.438 4.320 0.002 0.000 0.199 114 K C 0.325 176.930 176.600 0.007 0.000 1.047 114 K CA 0.508 56.801 56.287 0.009 0.000 0.976 114 K CB 0.479 32.989 32.500 0.018 0.000 0.765 114 K HN 0.184 nan 8.250 nan 0.000 0.474 115 M N 0.607 120.209 119.600 0.005 0.000 1.988 115 M HA 0.218 4.699 4.480 0.002 0.000 0.243 115 M C -2.558 173.749 176.300 0.012 0.000 0.897 115 M CA -1.683 53.622 55.300 0.009 0.000 0.935 115 M CB 1.227 33.829 32.600 0.003 0.000 1.956 115 M HN -0.227 nan 8.290 nan 0.000 0.389 116 P HA -0.037 nan 4.420 nan 0.000 0.237 116 P C 1.181 178.495 177.300 0.022 0.000 1.178 116 P CA 0.958 64.064 63.100 0.010 0.000 0.766 116 P CB -0.020 31.685 31.700 0.008 0.000 0.876 117 H N 0.074 119.109 119.070 -0.059 0.000 2.525 117 H HA 0.262 4.820 4.556 0.002 0.000 0.275 117 H C 0.526 175.787 175.328 -0.112 0.000 0.984 117 H CA 0.165 56.170 56.048 -0.071 0.000 1.264 117 H CB 0.016 29.741 29.762 -0.061 0.000 1.432 117 H HN -0.053 nan 8.280 nan 0.000 0.549 118 A N 2.237 125.066 122.820 0.014 0.000 2.561 118 A HA 0.110 4.431 4.320 0.002 0.000 0.234 118 A C 0.166 177.660 177.584 -0.150 0.000 1.055 118 A CA 0.149 52.126 52.037 -0.099 0.000 0.756 118 A CB 0.157 19.111 19.000 -0.076 0.000 0.986 118 A HN 0.316 nan 8.150 nan 0.000 0.505 119 R N 1.571 121.921 120.500 -0.250 0.000 2.393 119 R HA 0.502 4.843 4.340 0.002 0.000 0.310 119 R C -0.405 175.919 176.300 0.041 0.000 0.968 119 R CA -0.222 55.818 56.100 -0.099 0.000 0.867 119 R CB 1.372 31.619 30.300 -0.087 0.000 1.124 119 R HN 0.843 nan 8.270 nan 0.000 0.450 120 S N 2.460 118.257 115.700 0.162 0.000 2.472 120 S HA 0.682 5.154 4.470 0.002 0.000 0.303 120 S C 0.072 174.979 174.600 0.510 0.000 1.099 120 S CA -0.822 57.550 58.200 0.287 0.000 1.077 120 S CB 1.144 64.403 63.200 0.098 0.000 1.031 120 S HN 0.489 nan 8.310 nan 0.000 0.487 121 I N 2.853 123.733 120.570 0.516 0.000 2.436 121 I HA 0.465 4.637 4.170 0.002 0.000 0.289 121 I C -1.128 175.172 176.117 0.305 0.000 1.010 121 I CA -0.618 60.936 61.300 0.424 0.000 1.098 121 I CB 1.566 39.721 38.000 0.259 0.000 1.266 121 I HN 0.640 nan 8.210 nan 0.000 0.434 122 F N 6.865 126.848 119.950 0.055 0.000 2.443 122 F HA 0.625 5.153 4.527 0.002 0.000 0.335 122 F C -0.321 175.455 175.800 -0.041 0.000 1.104 122 F CA -0.539 57.347 58.000 -0.189 0.000 1.013 122 F CB 1.196 39.986 39.000 -0.349 0.000 1.136 122 F HN 0.193 nan 8.300 nan 0.000 0.470 123 I N 6.756 127.143 120.570 -0.306 0.000 2.378 123 I HA 0.345 4.516 4.170 0.002 0.000 0.291 123 I C -0.837 175.250 176.117 -0.049 0.000 0.992 123 I CA -0.584 60.650 61.300 -0.110 0.000 1.154 123 I CB 1.435 39.351 38.000 -0.139 0.000 1.315 123 I HN 0.361 nan 8.210 nan 0.000 0.448 124 L N 7.578 128.843 121.223 0.071 0.000 2.334 124 L HA 0.595 4.937 4.340 0.002 0.000 0.272 124 L C -2.275 174.606 176.870 0.018 0.000 1.020 124 L CA -1.862 53.019 54.840 0.068 0.000 0.812 124 L CB 2.086 44.178 42.059 0.055 0.000 1.264 124 L HN 0.307 nan 8.230 nan 0.000 0.439 125 P HA 0.205 nan 4.420 nan 0.000 0.279 125 P C -2.382 174.917 177.300 -0.002 0.000 1.252 125 P CA -1.611 61.492 63.100 0.004 0.000 0.811 125 P CB 0.507 32.208 31.700 0.001 0.000 1.035 126 P HA -0.018 nan 4.420 nan 0.000 0.236 126 P C 0.040 177.333 177.300 -0.012 0.000 1.177 126 P CA 0.777 63.874 63.100 -0.005 0.000 0.773 126 P CB 0.261 31.962 31.700 0.002 0.000 0.878 127 S N -2.638 113.055 115.700 -0.013 0.000 2.643 127 S HA 0.314 4.785 4.470 0.002 0.000 0.266 127 S C 0.524 175.114 174.600 -0.017 0.000 1.130 127 S CA -0.828 57.362 58.200 -0.018 0.000 0.817 127 S CB 1.490 64.681 63.200 -0.014 0.000 1.107 127 S HN -0.201 nan 8.310 nan 0.000 0.471 128 K N 0.080 120.468 120.400 -0.020 0.000 2.103 128 K HA 0.231 4.553 4.320 0.002 0.000 0.204 128 K C 1.760 178.351 176.600 -0.014 0.000 1.052 128 K CA 1.389 57.665 56.287 -0.018 0.000 0.945 128 K CB -0.420 32.069 32.500 -0.020 0.000 0.722 128 K HN 0.639 nan 8.250 nan 0.000 0.443 129 I N 0.716 121.278 120.570 -0.012 0.000 2.179 129 I HA -0.255 3.916 4.170 0.002 0.000 0.242 129 I C 2.311 178.422 176.117 -0.009 0.000 1.088 129 I CA 1.430 62.724 61.300 -0.010 0.000 1.357 129 I CB -0.196 37.799 38.000 -0.009 0.000 1.051 129 I HN 0.301 nan 8.210 nan 0.000 0.409 130 E N 1.157 121.352 120.200 -0.007 0.000 2.072 130 E HA -0.238 4.113 4.350 0.002 0.000 0.191 130 E C 1.987 178.583 176.600 -0.005 0.000 0.985 130 E CA 1.118 57.515 56.400 -0.005 0.000 0.801 130 E CB -0.294 29.405 29.700 -0.001 0.000 0.750 130 E HN 0.291 nan 8.360 nan 0.000 0.452 131 L N 1.176 122.395 121.223 -0.007 0.000 2.012 131 L HA -0.174 4.167 4.340 0.002 0.000 0.210 131 L C 1.983 178.847 176.870 -0.010 0.000 1.073 131 L CA 2.489 57.324 54.840 -0.008 0.000 0.748 131 L CB -0.959 41.095 42.059 -0.009 0.000 0.891 131 L HN 0.224 nan 8.230 nan 0.000 0.431 132 D N -0.582 119.812 120.400 -0.011 0.000 2.149 132 D HA -0.260 4.382 4.640 0.002 0.000 0.198 132 D C 2.347 178.640 176.300 -0.012 0.000 0.990 132 D CA 1.299 55.292 54.000 -0.013 0.000 0.839 132 D CB -0.088 40.705 40.800 -0.012 0.000 0.948 132 D HN 0.393 nan 8.370 nan 0.000 0.460 133 R N -0.047 120.447 120.500 -0.010 0.000 2.090 133 R HA -0.008 4.334 4.340 0.002 0.000 0.228 133 R C 2.519 178.813 176.300 -0.010 0.000 1.110 133 R CA 0.700 56.794 56.100 -0.009 0.000 0.973 133 R CB 0.090 30.385 30.300 -0.008 0.000 0.869 133 R HN 0.118 nan 8.270 nan 0.000 0.440 134 R N 0.268 120.763 120.500 -0.009 0.000 2.073 134 R HA -0.082 4.260 4.340 0.002 0.000 0.234 134 R C 2.407 178.700 176.300 -0.012 0.000 1.134 134 R CA 1.297 57.391 56.100 -0.009 0.000 0.952 134 R CB -0.405 29.892 30.300 -0.005 0.000 0.850 134 R HN 0.249 nan 8.270 nan 0.000 0.433 135 L N 0.401 121.615 121.223 -0.014 0.000 2.127 135 L HA -0.184 4.158 4.340 0.002 0.000 0.211 135 L C 2.388 179.247 176.870 -0.019 0.000 1.089 135 L CA 1.431 56.259 54.840 -0.020 0.000 0.757 135 L CB -0.313 41.730 42.059 -0.025 0.000 0.899 135 L HN 0.201 nan 8.230 nan 0.000 0.434 136 R N -0.424 120.067 120.500 -0.015 0.000 2.236 136 R HA 0.035 4.377 4.340 0.002 0.000 0.208 136 R C 1.375 177.668 176.300 -0.011 0.000 1.036 136 R CA 0.420 56.513 56.100 -0.013 0.000 1.001 136 R CB -0.160 30.133 30.300 -0.011 0.000 0.896 136 R HN 0.489 nan 8.270 nan 0.000 0.464 137 G N 1.241 110.034 108.800 -0.012 0.000 2.596 137 G HA2 -0.398 3.563 3.960 0.002 0.000 0.295 137 G HA3 -0.398 3.563 3.960 0.002 0.000 0.295 137 G C 0.556 175.449 174.900 -0.011 0.000 1.240 137 G CA 0.390 45.483 45.100 -0.011 0.000 0.985 137 G HN 0.279 nan 8.290 nan 0.000 0.555 138 R N 1.981 122.475 120.500 -0.010 0.000 2.249 138 R HA 0.006 4.347 4.340 0.002 0.000 0.230 138 R C 2.128 178.423 176.300 -0.008 0.000 1.121 138 R CA 1.805 57.900 56.100 -0.009 0.000 0.997 138 R CB -0.770 29.525 30.300 -0.008 0.000 0.867 138 R HN 2.155 nan 8.270 nan 0.000 0.465 139 G N 0.655 109.451 108.800 -0.007 0.000 2.140 139 G HA2 -0.251 3.711 3.960 0.002 0.000 0.211 139 G HA3 -0.251 3.711 3.960 0.002 0.000 0.211 139 G C 0.299 175.197 174.900 -0.004 0.000 1.013 139 G CA 0.191 45.288 45.100 -0.006 0.000 0.705 139 G HN 0.427 nan 8.290 nan 0.000 0.508 140 Q N -0.385 119.414 119.800 -0.002 0.000 2.189 140 Q HA 0.166 4.508 4.340 0.002 0.000 0.223 140 Q C -0.006 175.996 176.000 0.002 0.000 0.828 140 Q CA -0.349 55.454 55.803 -0.000 0.000 0.967 140 Q CB 0.964 29.702 28.738 -0.000 0.000 1.139 140 Q HN 0.558 nan 8.270 nan 0.000 0.497 141 D N 1.593 121.994 120.400 0.002 0.000 2.264 141 D HA 0.093 4.735 4.640 0.002 0.000 0.249 141 D C 0.184 176.487 176.300 0.005 0.000 1.070 141 D CA 0.069 54.072 54.000 0.005 0.000 0.912 141 D CB 1.427 42.229 40.800 0.004 0.000 1.193 141 D HN 0.090 nan 8.370 nan 0.000 0.427 142 S N 1.261 116.966 115.700 0.009 0.000 2.573 142 S HA -0.021 4.451 4.470 0.002 0.000 0.277 142 S C 1.162 175.765 174.600 0.006 0.000 1.346 142 S CA -0.479 57.726 58.200 0.008 0.000 1.034 142 S CB 1.369 64.577 63.200 0.012 0.000 0.879 142 S HN 0.299 nan 8.310 nan 0.000 0.528 143 E N 1.243 121.446 120.200 0.005 0.000 2.097 143 E HA -0.203 4.149 4.350 0.002 0.000 0.196 143 E C 1.867 178.469 176.600 0.004 0.000 1.000 143 E CA 1.846 58.248 56.400 0.003 0.000 0.804 143 E CB -0.537 29.165 29.700 0.003 0.000 0.740 143 E HN 0.927 nan 8.360 nan 0.000 0.454 144 E N 0.570 120.776 120.200 0.009 0.000 2.038 144 E HA -0.131 4.221 4.350 0.002 0.000 0.195 144 E C 2.108 178.717 176.600 0.015 0.000 1.000 144 E CA 1.285 57.694 56.400 0.014 0.000 0.803 144 E CB -0.330 29.382 29.700 0.020 0.000 0.750 144 E HN 0.052 nan 8.360 nan 0.000 0.448 145 V N 0.537 120.461 119.914 0.017 0.000 2.392 145 V HA -0.245 3.876 4.120 0.002 0.000 0.249 145 V C 2.382 178.470 176.094 -0.010 0.000 1.059 145 V CA 1.856 64.166 62.300 0.016 0.000 1.051 145 V CB -0.442 31.395 31.823 0.025 0.000 0.658 145 V HN 0.305 nan 8.190 nan 0.000 0.455 146 I N 0.286 120.849 120.570 -0.011 0.000 2.252 146 I HA -0.183 3.988 4.170 0.002 0.000 0.245 146 I C 2.624 178.727 176.117 -0.024 0.000 1.102 146 I CA 1.393 62.681 61.300 -0.021 0.000 1.385 146 I CB -0.577 37.414 38.000 -0.014 0.000 1.064 146 I HN 0.246 nan 8.210 nan 0.000 0.414 147 A N 0.589 123.401 122.820 -0.013 0.000 1.940 147 A HA -0.257 4.064 4.320 0.002 0.000 0.219 147 A C 2.304 179.878 177.584 -0.017 0.000 1.176 147 A CA 1.822 53.852 52.037 -0.011 0.000 0.631 147 A CB -0.480 18.519 19.000 -0.001 0.000 0.814 147 A HN 0.324 nan 8.150 nan 0.000 0.446 148 K N -0.833 119.556 120.400 -0.019 0.000 2.097 148 K HA -0.052 4.270 4.320 0.002 0.000 0.205 148 K C 2.354 178.892 176.600 -0.102 0.000 1.050 148 K CA 1.043 57.312 56.287 -0.031 0.000 0.938 148 K CB -0.136 32.366 32.500 0.002 0.000 0.718 148 K HN 0.378 nan 8.250 nan 0.000 0.442 149 R N 0.204 120.633 120.500 -0.118 0.000 2.073 149 R HA -0.138 4.203 4.340 0.002 0.000 0.234 149 R C 2.314 178.555 176.300 -0.099 0.000 1.134 149 R CA 1.698 57.706 56.100 -0.153 0.000 0.952 149 R CB -0.314 29.919 30.300 -0.110 0.000 0.850 149 R HN 0.173 nan 8.270 nan 0.000 0.433 150 M N 0.548 120.112 119.600 -0.059 0.000 2.229 150 M HA -0.028 4.454 4.480 0.002 0.000 0.264 150 M C 1.972 178.258 176.300 -0.024 0.000 1.063 150 M CA 1.610 56.890 55.300 -0.034 0.000 1.114 150 M CB -0.114 32.471 32.600 -0.024 0.000 1.387 150 M HN 0.111 nan 8.290 nan 0.000 0.420 151 A N -0.640 122.165 122.820 -0.026 0.000 1.929 151 A HA -0.178 4.144 4.320 0.002 0.000 0.216 151 A C 2.163 179.748 177.584 0.002 0.000 1.176 151 A CA 1.644 53.676 52.037 -0.007 0.000 0.628 151 A CB -0.838 18.163 19.000 0.002 0.000 0.816 151 A HN 0.701 nan 8.150 nan 0.000 0.444 152 Q N -0.583 119.199 119.800 -0.029 0.000 2.167 152 Q HA -0.092 4.250 4.340 0.002 0.000 0.202 152 Q C 2.113 178.131 176.000 0.030 0.000 0.970 152 Q CA 1.272 57.069 55.803 -0.009 0.000 0.855 152 Q CB -0.264 28.403 28.738 -0.118 0.000 0.911 152 Q HN 0.626 nan 8.270 nan 0.000 0.438 153 A N -0.317 122.506 122.820 0.006 0.000 1.929 153 A HA -0.085 4.237 4.320 0.002 0.000 0.216 153 A C 2.150 179.765 177.584 0.052 0.000 1.176 153 A CA 1.142 53.199 52.037 0.033 0.000 0.628 153 A CB -0.514 18.489 19.000 0.007 0.000 0.816 153 A HN 0.277 nan 8.150 nan 0.000 0.444 154 V N 0.056 119.985 119.914 0.026 0.000 2.295 154 V HA -0.269 3.853 4.120 0.002 0.000 0.246 154 V C 3.072 179.176 176.094 0.016 0.000 1.049 154 V CA 1.949 64.255 62.300 0.011 0.000 1.024 154 V CB -1.262 30.558 31.823 -0.005 0.000 0.648 154 V HN 0.606 nan 8.190 nan 0.000 0.447 155 A N -0.606 122.239 122.820 0.042 0.000 1.883 155 A HA -0.241 4.081 4.320 0.002 0.000 0.217 155 A C 2.234 179.876 177.584 0.097 0.000 1.186 155 A CA 1.831 53.903 52.037 0.058 0.000 0.624 155 A CB -0.476 18.602 19.000 0.130 0.000 0.822 155 A HN 0.521 nan 8.150 nan 0.000 0.444 156 E N -0.399 119.913 120.200 0.187 0.000 2.085 156 E HA -0.180 4.171 4.350 0.002 0.000 0.194 156 E C 2.072 178.841 176.600 0.281 0.000 0.994 156 E CA 1.426 58.012 56.400 0.310 0.000 0.801 156 E CB -0.369 29.535 29.700 0.339 0.000 0.743 156 E HN 0.725 nan 8.360 nan 0.000 0.453 157 M N 0.600 120.310 119.600 0.183 0.000 2.374 157 M HA -0.102 4.379 4.480 0.002 0.000 0.264 157 M C 2.223 178.496 176.300 -0.045 0.000 1.067 157 M CA 1.196 56.555 55.300 0.099 0.000 1.103 157 M CB -0.245 32.389 32.600 0.058 0.000 1.402 157 M HN 0.000 nan 8.290 nan 0.000 0.444 158 S N -1.203 114.427 115.700 -0.117 0.000 2.547 158 S HA -0.135 4.336 4.470 0.002 0.000 0.235 158 S C 1.022 175.378 174.600 -0.406 0.000 0.980 158 S CA 0.892 58.953 58.200 -0.232 0.000 0.941 158 S CB -0.700 62.289 63.200 -0.352 0.000 0.763 158 S HN 0.567 nan 8.310 nan 0.000 0.532 159 H N -0.356 118.549 119.070 -0.275 0.000 2.549 159 H HA 0.241 4.798 4.556 0.002 0.000 0.279 159 H C 1.316 176.461 175.328 -0.305 0.000 1.018 159 H CA 0.157 56.018 56.048 -0.312 0.000 1.175 159 H CB -0.079 29.457 29.762 -0.377 0.000 1.485 159 H HN 0.742 nan 8.280 nan 0.000 0.543 160 Y N -0.779 119.151 120.300 -0.617 0.000 2.274 160 Y HA -0.060 4.491 4.550 0.002 0.000 0.290 160 Y C 2.199 177.953 175.900 -0.243 0.000 1.145 160 Y CA 0.803 58.319 58.100 -0.974 0.000 1.203 160 Y CB -0.373 37.495 38.460 -0.987 0.000 0.984 160 Y HN 0.094 nan 8.280 nan 0.000 0.533 161 A N 0.851 122.822 122.820 -1.414 0.000 2.216 161 A HA -0.083 4.238 4.320 0.002 0.000 0.214 161 A C 1.716 179.099 177.584 -0.335 0.000 1.160 161 A CA 1.124 52.577 52.037 -0.974 0.000 0.725 161 A CB -0.710 17.734 19.000 -0.927 0.000 0.784 161 A HN 0.694 nan 8.150 nan 0.000 0.472 162 E N -1.604 118.515 120.200 -0.135 0.000 2.502 162 E HA 0.049 4.401 4.350 0.002 0.000 0.194 162 E C -0.680 175.847 176.600 -0.122 0.000 1.062 162 E CA -0.063 56.278 56.400 -0.098 0.000 0.867 162 E CB 0.049 29.702 29.700 -0.078 0.000 0.888 162 E HN 0.740 nan 8.360 nan 0.000 0.510 163 Y N 0.452 120.720 120.300 -0.053 0.000 2.403 163 Y HA 0.106 4.658 4.550 0.002 0.000 0.323 163 Y C 1.282 177.184 175.900 0.004 0.000 1.226 163 Y CA -0.813 57.321 58.100 0.058 0.000 1.235 163 Y CB 0.903 39.489 38.460 0.209 0.000 1.248 163 Y HN -0.145 nan 8.280 nan 0.000 0.489 164 D N 0.193 120.671 120.400 0.129 0.000 2.183 164 D HA -0.069 4.572 4.640 0.002 0.000 0.205 164 D C -0.522 175.636 176.300 -0.237 0.000 0.962 164 D CA 1.427 55.360 54.000 -0.111 0.000 0.849 164 D CB 0.208 40.885 40.800 -0.205 0.000 0.978 164 D HN 0.379 nan 8.370 nan 0.000 0.488 165 Y N -0.381 120.032 120.300 0.188 0.000 2.524 165 Y HA 0.488 5.039 4.550 0.002 0.000 0.344 165 Y C -0.440 175.584 175.900 0.207 0.000 1.012 165 Y CA -1.222 56.979 58.100 0.169 0.000 1.068 165 Y CB 1.959 40.510 38.460 0.151 0.000 1.249 165 Y HN -0.271 nan 8.280 nan 0.000 0.468 166 L N 3.454 124.881 121.223 0.340 0.000 2.381 166 L HA 0.648 4.990 4.340 0.002 0.000 0.274 166 L C -1.547 175.441 176.870 0.197 0.000 0.988 166 L CA -0.527 54.475 54.840 0.271 0.000 0.824 166 L CB 1.122 43.321 42.059 0.234 0.000 1.263 166 L HN 0.530 nan 8.230 nan 0.000 0.410 167 I N 5.575 126.236 120.570 0.153 0.000 2.378 167 I HA 0.399 4.570 4.170 0.002 0.000 0.291 167 I C -0.666 175.486 176.117 0.058 0.000 0.992 167 I CA -1.006 60.342 61.300 0.080 0.000 1.154 167 I CB 1.948 39.968 38.000 0.034 0.000 1.315 167 I HN 0.227 nan 8.210 nan 0.000 0.448 168 V N 5.502 125.439 119.914 0.038 0.000 2.348 168 V HA 0.170 4.291 4.120 0.002 0.000 0.270 168 V C 0.282 176.381 176.094 0.008 0.000 1.037 168 V CA -0.488 61.826 62.300 0.022 0.000 0.872 168 V CB 1.095 32.928 31.823 0.015 0.000 1.002 168 V HN 0.642 nan 8.190 nan 0.000 0.464 169 N N 3.922 122.626 118.700 0.007 0.000 3.229 169 N HA 0.097 4.838 4.740 0.002 0.000 0.275 169 N C 0.662 176.186 175.510 0.023 0.000 1.225 169 N CA -0.034 53.019 53.050 0.005 0.000 1.119 169 N CB 0.487 38.979 38.487 0.008 0.000 1.392 169 N HN 0.665 nan 8.380 nan 0.000 0.520 170 D N 0.692 121.103 120.400 0.018 0.000 2.144 170 D HA -0.078 4.564 4.640 0.002 0.000 0.207 170 D C -0.673 175.652 176.300 0.041 0.000 0.970 170 D CA 0.823 54.837 54.000 0.023 0.000 0.853 170 D CB 0.353 41.161 40.800 0.014 0.000 1.007 170 D HN 0.540 nan 8.370 nan 0.000 0.469 171 D N -0.965 119.459 120.400 0.040 0.000 2.408 171 D HA 0.093 4.735 4.640 0.002 0.000 0.243 171 D C 0.561 176.909 176.300 0.080 0.000 1.075 171 D CA -0.618 53.420 54.000 0.064 0.000 0.832 171 D CB 0.712 41.535 40.800 0.038 0.000 1.162 171 D HN -0.149 nan 8.370 nan 0.000 0.515 172 F N 3.142 123.083 119.950 -0.014 0.000 2.091 172 F HA -0.213 4.315 4.527 0.003 0.000 0.299 172 F C 1.634 177.422 175.800 -0.020 0.000 1.103 172 F CA 1.804 59.793 58.000 -0.018 0.000 1.228 172 F CB 0.135 39.123 39.000 -0.019 0.000 0.984 172 F HN 0.467 nan 8.300 nan 0.000 0.477 173 D N -0.602 119.829 120.400 0.051 0.000 2.097 173 D HA -0.148 4.494 4.640 0.002 0.000 0.197 173 D C 2.225 178.464 176.300 -0.102 0.000 0.984 173 D CA 2.117 56.093 54.000 -0.040 0.000 0.826 173 D CB -0.550 40.280 40.800 0.050 0.000 0.973 173 D HN 0.286 nan 8.370 nan 0.000 0.460 174 T N 1.268 115.788 114.554 -0.057 0.000 2.649 174 T HA -0.237 4.115 4.350 0.002 0.000 0.268 174 T C 1.991 176.629 174.700 -0.103 0.000 1.036 174 T CA 1.996 64.060 62.100 -0.060 0.000 1.157 174 T CB -0.328 68.523 68.868 -0.029 0.000 0.861 174 T HN 0.217 nan 8.240 nan 0.000 0.445 175 A N 0.608 123.338 122.820 -0.150 0.000 1.968 175 A HA 0.127 4.449 4.320 0.002 0.000 0.217 175 A C 2.218 179.651 177.584 -0.252 0.000 1.169 175 A CA 0.926 52.859 52.037 -0.174 0.000 0.638 175 A CB -0.582 18.316 19.000 -0.169 0.000 0.812 175 A HN 0.389 nan 8.150 nan 0.000 0.446 176 L N -0.345 120.649 121.223 -0.383 0.000 2.027 176 L HA -0.067 4.274 4.340 0.002 0.000 0.206 176 L C 2.373 179.114 176.870 -0.216 0.000 1.074 176 L CA 2.744 57.357 54.840 -0.379 0.000 0.745 176 L CB -1.199 40.571 42.059 -0.483 0.000 0.898 176 L HN 0.317 nan 8.230 nan 0.000 0.433 177 T N -0.224 114.231 114.554 -0.166 0.000 2.759 177 T HA -0.166 4.186 4.350 0.002 0.000 0.269 177 T C 1.455 176.097 174.700 -0.096 0.000 1.042 177 T CA 1.582 63.618 62.100 -0.108 0.000 1.140 177 T CB -0.326 68.496 68.868 -0.078 0.000 0.864 177 T HN 0.413 nan 8.240 nan 0.000 0.455 178 D N 0.908 121.249 120.400 -0.097 0.000 2.144 178 D HA -0.013 4.629 4.640 0.002 0.000 0.199 178 D C 2.091 178.331 176.300 -0.100 0.000 0.984 178 D CA 0.533 54.488 54.000 -0.076 0.000 0.834 178 D CB -0.368 40.401 40.800 -0.053 0.000 0.955 178 D HN 0.272 nan 8.370 nan 0.000 0.465 179 L N 0.512 121.663 121.223 -0.119 0.000 2.093 179 L HA -0.167 4.174 4.340 0.002 0.000 0.208 179 L C 2.082 178.874 176.870 -0.130 0.000 1.085 179 L CA 1.304 56.072 54.840 -0.120 0.000 0.755 179 L CB -0.018 41.964 42.059 -0.128 0.000 0.904 179 L HN -0.029 nan 8.230 nan 0.000 0.435 180 K N -1.161 119.162 120.400 -0.128 0.000 2.148 180 K HA -0.111 4.211 4.320 0.002 0.000 0.204 180 K C 1.884 178.430 176.600 -0.090 0.000 1.050 180 K CA 1.642 57.861 56.287 -0.113 0.000 0.942 180 K CB -0.098 32.341 32.500 -0.101 0.000 0.724 180 K HN 0.249 nan 8.250 nan 0.000 0.446 181 T N 1.368 115.870 114.554 -0.086 0.000 2.821 181 T HA -0.057 4.294 4.350 0.002 0.000 0.267 181 T C 1.801 176.451 174.700 -0.085 0.000 1.046 181 T CA 0.978 63.039 62.100 -0.064 0.000 1.139 181 T CB -0.119 68.719 68.868 -0.050 0.000 0.871 181 T HN 0.115 nan 8.240 nan 0.000 0.454 182 I N 0.486 120.960 120.570 -0.160 0.000 2.202 182 I HA -0.118 4.053 4.170 0.002 0.000 0.242 182 I C 2.167 178.193 176.117 -0.152 0.000 1.091 182 I CA 1.288 62.420 61.300 -0.280 0.000 1.368 182 I CB -0.307 37.368 38.000 -0.540 0.000 1.058 182 I HN 0.214 nan 8.210 nan 0.000 0.410 183 I N 0.186 120.664 120.570 -0.154 0.000 2.179 183 I HA -0.297 3.874 4.170 0.002 0.000 0.242 183 I C 2.773 178.894 176.117 0.007 0.000 1.088 183 I CA 1.275 62.506 61.300 -0.114 0.000 1.357 183 I CB -0.440 37.460 38.000 -0.167 0.000 1.051 183 I HN 0.169 nan 8.210 nan 0.000 0.409 184 R N 1.199 121.691 120.500 -0.012 0.000 2.083 184 R HA -0.198 4.144 4.340 0.002 0.000 0.237 184 R C 2.401 178.727 176.300 0.043 0.000 1.137 184 R CA 1.703 57.814 56.100 0.019 0.000 0.951 184 R CB -0.286 30.015 30.300 0.001 0.000 0.851 184 R HN 0.369 nan 8.270 nan 0.000 0.434 185 A N 1.221 124.062 122.820 0.035 0.000 1.883 185 A HA -0.173 4.149 4.320 0.002 0.000 0.217 185 A C 1.925 179.565 177.584 0.093 0.000 1.186 185 A CA 1.567 53.641 52.037 0.061 0.000 0.624 185 A CB -0.455 18.585 19.000 0.066 0.000 0.822 185 A HN 0.399 nan 8.150 nan 0.000 0.444 186 E N -0.162 120.110 120.200 0.120 0.000 2.153 186 E HA -0.182 4.169 4.350 0.002 0.000 0.194 186 E C 2.086 178.773 176.600 0.145 0.000 0.988 186 E CA 1.084 57.581 56.400 0.160 0.000 0.811 186 E CB -0.254 29.598 29.700 0.253 0.000 0.746 186 E HN 0.624 nan 8.360 nan 0.000 0.466 187 R N 0.242 120.822 120.500 0.134 0.000 2.235 187 R HA 0.059 4.400 4.340 0.002 0.000 0.213 187 R C 2.158 178.523 176.300 0.109 0.000 1.059 187 R CA 0.313 56.489 56.100 0.126 0.000 0.997 187 R CB -0.048 30.323 30.300 0.119 0.000 0.884 187 R HN 0.123 nan 8.270 nan 0.000 0.462 188 L N 0.445 121.722 121.223 0.090 0.000 2.599 188 L HA 0.080 4.421 4.340 0.002 0.000 0.230 188 L C 0.617 177.524 176.870 0.062 0.000 1.141 188 L CA 0.082 54.963 54.840 0.069 0.000 0.877 188 L CB -0.185 41.905 42.059 0.051 0.000 1.009 188 L HN 0.029 nan 8.230 nan 0.000 0.447 189 R N 0.193 120.739 120.500 0.075 0.000 2.643 189 R HA -0.032 4.309 4.340 0.002 0.000 0.270 189 R C 1.144 177.481 176.300 0.062 0.000 1.061 189 R CA -0.272 55.867 56.100 0.065 0.000 1.107 189 R CB 0.627 30.968 30.300 0.070 0.000 0.999 189 R HN -0.031 nan 8.270 nan 0.000 0.460 190 M N 2.019 121.647 119.600 0.047 0.000 2.159 190 M HA -0.159 4.323 4.480 0.002 0.000 0.263 190 M C 1.863 178.196 176.300 0.054 0.000 1.063 190 M CA 1.849 57.173 55.300 0.041 0.000 1.110 190 M CB -0.301 32.316 32.600 0.028 0.000 1.374 190 M HN 0.584 nan 8.290 nan 0.000 0.411 191 S N -0.341 115.396 115.700 0.063 0.000 2.348 191 S HA -0.158 4.314 4.470 0.002 0.000 0.221 191 S C 1.966 176.615 174.600 0.083 0.000 1.033 191 S CA 1.541 59.785 58.200 0.073 0.000 1.010 191 S CB -0.301 62.955 63.200 0.094 0.000 0.891 191 S HN 0.456 nan 8.310 nan 0.000 0.442 192 R N 1.470 122.029 120.500 0.098 0.000 2.097 192 R HA -0.052 4.290 4.340 0.002 0.000 0.236 192 R C 2.486 178.857 176.300 0.117 0.000 1.135 192 R CA 1.740 57.903 56.100 0.105 0.000 0.934 192 R CB -0.661 29.711 30.300 0.119 0.000 0.846 192 R HN 0.340 nan 8.270 nan 0.000 0.431 193 Q N 0.256 120.133 119.800 0.127 0.000 2.135 193 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 193 Q C 2.040 178.141 176.000 0.168 0.000 0.981 193 Q CA 1.473 57.384 55.803 0.180 0.000 0.856 193 Q CB -0.188 28.600 28.738 0.084 0.000 0.902 193 Q HN 0.350 nan 8.270 nan 0.000 0.425 194 K N 0.346 120.805 120.400 0.099 0.000 2.218 194 K HA -0.209 4.113 4.320 0.002 0.000 0.205 194 K C 2.035 178.687 176.600 0.087 0.000 1.046 194 K CA 1.269 57.603 56.287 0.079 0.000 0.933 194 K CB 0.143 32.675 32.500 0.054 0.000 0.728 194 K HN 0.173 nan 8.250 nan 0.000 0.454 195 Q N -0.627 119.226 119.800 0.088 0.000 2.123 195 Q HA 0.092 4.433 4.340 0.002 0.000 0.193 195 Q C 1.721 177.746 176.000 0.041 0.000 0.981 195 Q CA 0.575 56.411 55.803 0.056 0.000 0.833 195 Q CB 0.218 28.982 28.738 0.043 0.000 0.914 195 Q HN 0.083 nan 8.270 nan 0.000 0.484 196 R N -0.209 120.308 120.500 0.028 0.000 2.303 196 R HA -0.119 4.223 4.340 0.002 0.000 0.225 196 R C 0.463 176.636 176.300 -0.212 0.000 1.114 196 R CA 1.031 57.081 56.100 -0.084 0.000 1.007 196 R CB -0.092 30.148 30.300 -0.098 0.000 0.861 196 R HN 0.357 nan 8.270 nan 0.000 0.471 197 H N -0.748 118.333 119.070 0.018 0.000 2.512 197 H HA 0.091 4.648 4.556 0.003 0.000 0.276 197 H C -0.561 174.774 175.328 0.012 0.000 1.126 197 H CA -0.505 55.552 56.048 0.015 0.000 1.060 197 H CB 0.288 30.060 29.762 0.017 0.000 1.646 197 H HN -0.047 nan 8.280 nan 0.000 0.571 198 D N 2.491 122.939 120.400 0.080 0.000 2.422 198 D HA 0.105 4.747 4.640 0.002 0.000 0.283 198 D C -0.042 176.285 176.300 0.045 0.000 1.428 198 D CA 0.887 54.920 54.000 0.054 0.000 1.117 198 D CB -0.720 40.097 40.800 0.028 0.000 1.120 198 D HN 0.583 nan 8.370 nan 0.000 0.543 199 A N 3.187 126.040 122.820 0.056 0.000 1.745 199 A HA -0.070 4.252 4.320 0.002 0.000 0.374 199 A C 0.426 178.038 177.584 0.047 0.000 0.861 199 A CA 0.785 52.849 52.037 0.044 0.000 0.509 199 A CB -1.548 17.468 19.000 0.027 0.000 2.176 199 A HN 1.066 nan 8.150 nan 0.000 0.304 200 L N 0.959 122.215 121.223 0.055 0.000 3.927 200 L HA 0.408 4.750 4.340 0.002 0.000 0.388 200 L C 1.281 178.174 176.870 0.039 0.000 1.022 200 L CA 1.263 56.135 54.840 0.054 0.000 1.497 200 L CB -0.321 41.792 42.059 0.090 0.000 2.031 200 L HN 0.600 nan 8.230 nan 0.000 0.625 201 I N -0.054 120.542 120.570 0.043 0.000 2.400 201 I HA -0.043 4.129 4.170 0.002 0.000 0.248 201 I C 2.130 178.261 176.117 0.022 0.000 1.109 201 I CA 1.223 62.541 61.300 0.029 0.000 1.425 201 I CB -0.033 37.988 38.000 0.036 0.000 1.094 201 I HN 0.268 nan 8.210 nan 0.000 0.425 202 S N 0.432 116.147 115.700 0.025 0.000 2.402 202 S HA -0.092 4.380 4.470 0.002 0.000 0.229 202 S C 1.938 176.547 174.600 0.015 0.000 1.021 202 S CA 1.087 59.298 58.200 0.018 0.000 0.974 202 S CB 0.008 63.219 63.200 0.018 0.000 0.800 202 S HN 0.235 nan 8.310 nan 0.000 0.484 203 K N 1.033 121.443 120.400 0.018 0.000 2.296 203 K HA 0.184 4.505 4.320 0.002 0.000 0.200 203 K C 1.782 178.390 176.600 0.013 0.000 1.048 203 K CA 0.420 56.716 56.287 0.015 0.000 0.966 203 K CB -0.298 32.212 32.500 0.017 0.000 0.754 203 K HN 0.377 nan 8.250 nan 0.000 0.466 204 L N 0.224 121.455 121.223 0.013 0.000 2.102 204 L HA -0.012 4.330 4.340 0.002 0.000 0.202 204 L C 2.099 178.973 176.870 0.008 0.000 1.076 204 L CA 0.693 55.539 54.840 0.010 0.000 0.761 204 L CB -0.313 41.751 42.059 0.008 0.000 0.921 204 L HN 0.031 nan 8.230 nan 0.000 0.444 205 L N -0.080 121.148 121.223 0.008 0.000 2.465 205 L HA 0.091 4.433 4.340 0.002 0.000 0.224 205 L C 1.243 178.117 176.870 0.007 0.000 1.145 205 L CA 0.218 55.062 54.840 0.007 0.000 0.834 205 L CB -0.883 41.180 42.059 0.007 0.000 0.944 205 L HN 0.354 nan 8.230 nan 0.000 0.451 206 A N 0.000 122.825 122.820 0.008 0.000 2.254 206 A HA 0.000 4.321 4.320 0.002 0.000 0.244 206 A CA 0.000 52.041 52.037 0.007 0.000 0.836 206 A CB 0.000 19.003 19.000 0.006 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486