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 1vqp_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.374 177.584 -0.351 0.000 1.274 1 A CA 0.000 51.795 52.037 -0.403 0.000 0.836 1 A CB 0.000 18.738 19.000 -0.438 0.000 0.831 2 T N 0.256 114.503 114.554 -0.511 0.000 2.777 2 T HA 0.396 4.746 4.350 0.000 0.000 0.266 2 T C 1.082 175.746 174.700 -0.060 0.000 1.040 2 T CA 1.803 63.777 62.100 -0.211 0.000 1.141 2 T CB -0.137 68.664 68.868 -0.111 0.000 0.868 2 T HN 1.471 nan 8.240 nan 0.000 0.444 3 G N -0.073 108.736 108.800 0.014 0.000 2.548 3 G HA2 0.446 4.406 3.960 0.000 0.000 0.301 3 G HA3 0.446 4.406 3.960 0.000 0.000 0.301 3 G C -2.427 172.521 174.900 0.080 0.000 1.349 3 G CA -0.830 44.295 45.100 0.042 0.000 0.792 3 G HN -0.189 nan 8.290 nan 0.000 0.481 4 P HA -0.059 nan 4.420 nan 0.000 0.216 4 P C 1.642 178.979 177.300 0.062 0.000 1.150 4 P CA 0.918 64.048 63.100 0.051 0.000 0.843 4 P CB 0.232 31.950 31.700 0.031 0.000 0.787 5 R N -2.138 118.403 120.500 0.068 0.000 2.275 5 R HA 0.002 4.342 4.340 0.000 0.000 0.199 5 R C 0.540 176.877 176.300 0.062 0.000 0.989 5 R CA -0.202 55.928 56.100 0.050 0.000 1.016 5 R CB -0.471 29.850 30.300 0.036 0.000 0.918 5 R HN 0.132 nan 8.270 nan 0.000 0.473 6 Y N 1.579 121.876 120.300 -0.004 0.000 2.597 6 Y HA -0.034 4.516 4.550 0.000 0.000 0.336 6 Y C -0.280 175.616 175.900 -0.006 0.000 1.216 6 Y CA 0.194 58.292 58.100 -0.004 0.000 1.463 6 Y CB 0.534 38.992 38.460 -0.003 0.000 1.303 6 Y HN -0.224 nan 8.280 nan 0.000 0.576 7 K N 5.058 125.056 120.400 -0.670 0.000 2.316 7 K HA 0.458 4.778 4.320 0.000 0.000 0.267 7 K C -1.963 174.392 176.600 -0.408 0.000 1.025 7 K CA -0.491 55.556 56.287 -0.401 0.000 0.896 7 K CB 0.573 32.886 32.500 -0.312 0.000 1.124 7 K HN 0.446 nan 8.250 nan 0.000 0.451 8 V N 7.270 127.147 119.914 -0.062 0.000 2.465 8 V HA 0.380 4.500 4.120 0.000 0.000 0.279 8 V C -1.904 174.186 176.094 -0.006 0.000 1.045 8 V CA -1.838 60.502 62.300 0.067 0.000 0.938 8 V CB 1.096 33.007 31.823 0.146 0.000 0.986 8 V HN 0.814 nan 8.190 nan 0.000 0.467 9 P HA 0.166 nan 4.420 nan 0.000 0.270 9 P C 0.041 177.326 177.300 -0.025 0.000 1.223 9 P CA -0.251 62.836 63.100 -0.021 0.000 0.785 9 P CB 0.368 32.074 31.700 0.010 0.000 0.923 10 M N 1.489 121.043 119.600 -0.078 0.000 2.252 10 M HA -0.005 4.475 4.480 0.000 0.000 0.329 10 M C 2.004 178.305 176.300 0.001 0.000 1.101 10 M CA 0.490 55.733 55.300 -0.093 0.000 1.117 10 M CB 0.174 32.606 32.600 -0.280 0.000 1.563 10 M HN 0.419 nan 8.290 nan 0.000 0.445 11 R N 1.866 122.379 120.500 0.023 0.000 2.133 11 R HA -0.194 4.146 4.340 0.000 0.000 0.245 11 R C 1.727 178.081 176.300 0.091 0.000 1.137 11 R CA 2.060 58.192 56.100 0.053 0.000 0.947 11 R CB -0.058 30.270 30.300 0.047 0.000 0.865 11 R HN 0.604 nan 8.270 nan 0.000 0.437 12 R N -0.280 120.311 120.500 0.152 0.000 2.328 12 R HA -0.113 4.227 4.340 0.000 0.000 0.207 12 R C 2.075 178.498 176.300 0.205 0.000 1.056 12 R CA 0.754 56.962 56.100 0.180 0.000 1.016 12 R CB -0.100 30.331 30.300 0.218 0.000 0.872 12 R HN 0.106 nan 8.270 nan 0.000 0.471 13 R N 1.230 121.854 120.500 0.207 0.000 2.090 13 R HA 0.034 4.374 4.340 0.000 0.000 0.219 13 R C 1.936 178.294 176.300 0.096 0.000 1.100 13 R CA 1.153 57.354 56.100 0.168 0.000 0.991 13 R CB -0.042 30.334 30.300 0.126 0.000 0.893 13 R HN 0.032 nan 8.270 nan 0.000 0.443 14 R N 0.701 121.246 120.500 0.076 0.000 2.080 14 R HA -0.111 4.229 4.340 0.000 0.000 0.236 14 R C 1.937 178.269 176.300 0.054 0.000 1.137 14 R CA 1.982 58.118 56.100 0.060 0.000 0.943 14 R CB -0.475 29.857 30.300 0.054 0.000 0.846 14 R HN 0.385 nan 8.270 nan 0.000 0.431 15 E N 0.611 120.844 120.200 0.055 0.000 2.463 15 E HA -0.017 4.333 4.350 0.000 0.000 0.201 15 E C 0.440 177.063 176.600 0.038 0.000 1.045 15 E CA 0.425 56.851 56.400 0.043 0.000 0.872 15 E CB 0.005 29.729 29.700 0.041 0.000 0.797 15 E HN 0.423 nan 8.360 nan 0.000 0.538 16 A N 1.280 124.129 122.820 0.047 0.000 2.687 16 A HA -0.298 4.022 4.320 0.000 0.000 0.299 16 A C 1.088 178.685 177.584 0.021 0.000 1.497 16 A CA 1.312 53.372 52.037 0.038 0.000 0.751 16 A CB -1.727 17.291 19.000 0.030 0.000 1.048 16 A HN 0.405 nan 8.150 nan 0.000 0.464 17 R N -1.374 119.137 120.500 0.018 0.000 2.342 17 R HA 0.133 4.473 4.340 0.000 0.000 0.204 17 R C -0.075 176.194 176.300 -0.051 0.000 0.882 17 R CA 0.910 57.004 56.100 -0.010 0.000 1.041 17 R CB 0.599 30.896 30.300 -0.005 0.000 1.188 17 R HN 0.444 nan 8.270 nan 0.000 0.598 18 T N 1.104 115.616 114.554 -0.070 0.000 2.809 18 T HA 0.102 4.452 4.350 0.000 0.000 0.284 18 T C -1.242 173.332 174.700 -0.210 0.000 0.992 18 T CA -0.604 61.358 62.100 -0.230 0.000 0.957 18 T CB 2.043 70.612 68.868 -0.499 0.000 0.942 18 T HN -0.083 nan 8.240 nan 0.000 0.439 19 D N 2.386 122.682 120.400 -0.173 0.000 2.441 19 D HA 0.135 4.775 4.640 0.000 0.000 0.221 19 D C 0.420 176.654 176.300 -0.111 0.000 1.156 19 D CA -0.393 53.576 54.000 -0.052 0.000 0.896 19 D CB 0.272 41.066 40.800 -0.010 0.000 1.028 19 D HN 0.511 nan 8.370 nan 0.000 0.509 20 Y N 1.864 122.163 120.300 -0.001 0.000 2.274 20 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 20 Y C 2.349 178.187 175.900 -0.103 0.000 1.145 20 Y CA 1.103 59.163 58.100 -0.067 0.000 1.203 20 Y CB 0.024 38.412 38.460 -0.121 0.000 0.984 20 Y HN 0.609 nan 8.280 nan 0.000 0.533 21 H N -0.622 118.521 119.070 0.121 0.000 2.363 21 H HA -0.167 4.389 4.556 0.000 0.000 0.301 21 H C 2.133 177.482 175.328 0.035 0.000 1.074 21 H CA 1.701 57.792 56.048 0.071 0.000 1.354 21 H CB -0.157 29.637 29.762 0.053 0.000 1.397 21 H HN 0.448 nan 8.280 nan 0.000 0.516 22 Q N 1.124 120.998 119.800 0.124 0.000 2.119 22 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 22 Q C 2.464 178.474 176.000 0.017 0.000 0.972 22 Q CA 1.042 56.879 55.803 0.057 0.000 0.847 22 Q CB 0.173 28.928 28.738 0.028 0.000 0.903 22 Q HN 0.254 nan 8.270 nan 0.000 0.433 23 R N 0.046 120.532 120.500 -0.023 0.000 2.080 23 R HA -0.205 4.135 4.340 0.000 0.000 0.236 23 R C 2.348 178.643 176.300 -0.008 0.000 1.137 23 R CA 1.604 57.673 56.100 -0.051 0.000 0.943 23 R CB -0.521 29.697 30.300 -0.138 0.000 0.846 23 R HN 0.347 nan 8.270 nan 0.000 0.431 24 L N 1.205 122.437 121.223 0.015 0.000 1.990 24 L HA -0.187 4.154 4.340 0.000 0.000 0.213 24 L C 2.242 179.127 176.870 0.025 0.000 1.072 24 L CA 1.943 56.797 54.840 0.024 0.000 0.755 24 L CB -0.550 41.522 42.059 0.023 0.000 0.889 24 L HN 0.131 nan 8.230 nan 0.000 0.432 25 R N -1.358 119.164 120.500 0.036 0.000 2.105 25 R HA -0.166 4.175 4.340 0.000 0.000 0.239 25 R C 2.099 178.412 176.300 0.021 0.000 1.135 25 R CA 1.374 57.494 56.100 0.033 0.000 0.967 25 R CB -0.494 29.831 30.300 0.043 0.000 0.861 25 R HN 0.273 nan 8.270 nan 0.000 0.442 26 L N 0.406 121.638 121.223 0.015 0.000 1.994 26 L HA -0.120 4.220 4.340 0.000 0.000 0.208 26 L C 1.959 178.832 176.870 0.006 0.000 1.071 26 L CA 1.680 56.525 54.840 0.008 0.000 0.745 26 L CB -0.730 41.327 42.059 -0.002 0.000 0.892 26 L HN 0.210 nan 8.230 nan 0.000 0.431 27 L N -0.985 120.240 121.223 0.004 0.000 2.265 27 L HA -0.218 4.122 4.340 0.000 0.000 0.215 27 L C 2.214 179.089 176.870 0.007 0.000 1.117 27 L CA 0.843 55.686 54.840 0.005 0.000 0.782 27 L CB -0.581 41.482 42.059 0.006 0.000 0.914 27 L HN 0.263 nan 8.230 nan 0.000 0.441 28 K N 0.110 120.516 120.400 0.010 0.000 2.442 28 K HA -0.104 4.216 4.320 0.000 0.000 0.198 28 K C 2.241 178.846 176.600 0.008 0.000 1.044 28 K CA 1.298 57.591 56.287 0.010 0.000 0.948 28 K CB -0.066 32.442 32.500 0.013 0.000 0.762 28 K HN 0.427 nan 8.250 nan 0.000 0.472 29 S N -0.575 115.129 115.700 0.007 0.000 2.406 29 S HA -0.007 4.463 4.470 0.000 0.000 0.228 29 S C 1.732 176.334 174.600 0.004 0.000 1.020 29 S CA 0.759 58.963 58.200 0.005 0.000 0.965 29 S CB -0.140 63.063 63.200 0.006 0.000 0.798 29 S HN 0.422 nan 8.310 nan 0.000 0.488 30 G N 0.992 109.795 108.800 0.003 0.000 2.176 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 30 G C 0.029 174.930 174.900 0.001 0.000 0.979 30 G CA 0.450 45.551 45.100 0.002 0.000 0.641 30 G HN 0.617 nan 8.290 nan 0.000 0.530 31 K N 0.687 121.088 120.400 0.002 0.000 2.106 31 K HA 0.560 4.880 4.320 0.000 0.000 0.246 31 K C -2.390 174.209 176.600 -0.001 0.000 0.987 31 K CA -1.945 54.342 56.287 0.001 0.000 0.904 31 K CB 1.046 33.547 32.500 0.003 0.000 1.071 31 K HN 0.008 nan 8.250 nan 0.000 0.453 32 P HA 0.174 nan 4.420 nan 0.000 0.274 32 P C -1.050 176.247 177.300 -0.006 0.000 1.246 32 P CA -0.358 62.738 63.100 -0.006 0.000 0.795 32 P CB 0.629 32.324 31.700 -0.008 0.000 1.006 33 R N 0.893 121.388 120.500 -0.009 0.000 2.460 33 R HA 0.460 4.800 4.340 0.000 0.000 0.303 33 R C -0.689 175.602 176.300 -0.014 0.000 0.968 33 R CA -1.014 55.081 56.100 -0.010 0.000 0.889 33 R CB 0.881 31.173 30.300 -0.014 0.000 1.123 33 R HN 0.336 nan 8.270 nan 0.000 0.455 34 L N 4.396 125.613 121.223 -0.011 0.000 2.328 34 L HA 0.202 4.542 4.340 0.000 0.000 0.280 34 L C -0.800 176.057 176.870 -0.021 0.000 1.111 34 L CA -0.237 54.592 54.840 -0.018 0.000 0.909 34 L CB 0.956 43.007 42.059 -0.014 0.000 1.277 34 L HN 0.330 nan 8.230 nan 0.000 0.433 35 V N 5.462 125.359 119.914 -0.029 0.000 2.403 35 V HA 0.372 4.492 4.120 0.000 0.000 0.265 35 V C 0.913 176.980 176.094 -0.045 0.000 1.034 35 V CA 0.153 62.431 62.300 -0.036 0.000 1.036 35 V CB 0.048 31.848 31.823 -0.038 0.000 1.032 35 V HN 0.875 nan 8.190 nan 0.000 0.478 36 A N 6.528 129.320 122.820 -0.046 0.000 2.260 36 A HA 0.864 5.184 4.320 0.000 0.000 0.314 36 A C -0.055 177.489 177.584 -0.066 0.000 1.257 36 A CA -0.584 51.419 52.037 -0.057 0.000 0.871 36 A CB 0.715 19.685 19.000 -0.049 0.000 1.166 36 A HN 0.772 nan 8.150 nan 0.000 0.522 37 R N 0.880 121.335 120.500 -0.074 0.000 2.905 37 R HA 0.752 5.092 4.340 0.000 0.000 0.260 37 R C -0.886 175.369 176.300 -0.075 0.000 1.086 37 R CA -0.476 55.581 56.100 -0.071 0.000 0.978 37 R CB 1.977 32.238 30.300 -0.065 0.000 1.215 37 R HN 0.775 nan 8.270 nan 0.000 0.480 38 K N -0.593 119.772 120.400 -0.058 0.000 2.495 38 K HA 0.677 4.997 4.320 0.000 0.000 0.268 38 K C -1.205 175.382 176.600 -0.021 0.000 1.008 38 K CA -0.919 55.341 56.287 -0.044 0.000 0.882 38 K CB 2.352 34.828 32.500 -0.040 0.000 1.443 38 K HN 0.397 nan 8.250 nan 0.000 0.447 39 S N -0.597 115.103 115.700 -0.001 0.000 2.651 39 S HA 0.272 4.742 4.470 0.000 0.000 0.279 39 S C 0.005 174.608 174.600 0.005 0.000 1.148 39 S CA -0.672 57.541 58.200 0.021 0.000 0.837 39 S CB 1.184 64.429 63.200 0.075 0.000 1.138 39 S HN 0.653 nan 8.310 nan 0.000 0.478 40 N N 1.338 120.039 118.700 0.002 0.000 2.166 40 N HA -0.010 4.731 4.740 0.000 0.000 0.186 40 N C 1.022 176.505 175.510 -0.044 0.000 1.019 40 N CA 1.302 54.345 53.050 -0.012 0.000 0.856 40 N CB -0.107 38.377 38.487 -0.006 0.000 0.993 40 N HN 0.522 nan 8.380 nan 0.000 0.426 41 K N -1.141 119.207 120.400 -0.088 0.000 2.348 41 K HA 0.119 4.439 4.320 0.000 0.000 0.194 41 K C 0.146 176.495 176.600 -0.418 0.000 1.052 41 K CA 0.328 56.460 56.287 -0.258 0.000 1.004 41 K CB 0.557 32.845 32.500 -0.354 0.000 0.873 41 K HN 0.210 nan 8.250 nan 0.000 0.523 42 H N -0.672 118.424 119.070 0.042 0.000 2.855 42 H HA 0.438 4.994 4.556 0.000 0.000 0.363 42 H C -0.974 174.305 175.328 -0.081 0.000 1.185 42 H CA -0.802 55.259 56.048 0.021 0.000 1.174 42 H CB 2.057 31.905 29.762 0.143 0.000 1.857 42 H HN -0.306 nan 8.280 nan 0.000 0.565 43 V N 1.415 121.329 119.914 0.001 0.000 2.638 43 V HA 0.371 4.491 4.120 0.000 0.000 0.306 43 V C -0.219 175.717 176.094 -0.264 0.000 1.052 43 V CA -0.777 61.459 62.300 -0.107 0.000 0.885 43 V CB 2.543 34.335 31.823 -0.051 0.000 0.999 43 V HN 0.645 nan 8.190 nan 0.000 0.424 44 R N 3.580 123.930 120.500 -0.250 0.000 2.621 44 R HA 0.866 5.206 4.340 0.000 0.000 0.292 44 R C -0.967 175.248 176.300 -0.141 0.000 0.969 44 R CA -0.306 55.636 56.100 -0.262 0.000 0.887 44 R CB 1.956 32.076 30.300 -0.300 0.000 1.180 44 R HN 0.841 nan 8.270 nan 0.000 0.450 45 A N 4.067 126.818 122.820 -0.114 0.000 2.330 45 A HA 0.488 4.808 4.320 0.000 0.000 0.313 45 A C -1.222 176.324 177.584 -0.063 0.000 1.124 45 A CA -0.676 51.311 52.037 -0.083 0.000 0.774 45 A CB 1.605 20.552 19.000 -0.088 0.000 1.198 45 A HN 0.782 nan 8.150 nan 0.000 0.465 46 Q N 1.409 121.179 119.800 -0.051 0.000 2.397 46 Q HA 0.516 4.856 4.340 0.000 0.000 0.275 46 Q C -1.388 174.592 176.000 -0.033 0.000 1.090 46 Q CA -0.825 54.955 55.803 -0.037 0.000 0.809 46 Q CB 2.652 31.371 28.738 -0.031 0.000 1.362 46 Q HN 0.553 nan 8.270 nan 0.000 0.431 47 L N 2.994 124.200 121.223 -0.028 0.000 2.283 47 L HA 0.464 4.804 4.340 0.000 0.000 0.281 47 L C -0.821 176.037 176.870 -0.019 0.000 1.033 47 L CA -0.371 54.454 54.840 -0.024 0.000 0.848 47 L CB 1.120 43.165 42.059 -0.024 0.000 1.226 47 L HN 0.461 nan 8.230 nan 0.000 0.429 48 V N 2.624 122.527 119.914 -0.018 0.000 2.547 48 V HA 0.589 4.709 4.120 0.000 0.000 0.299 48 V C 0.379 176.466 176.094 -0.012 0.000 1.040 48 V CA -0.457 61.833 62.300 -0.015 0.000 0.913 48 V CB 2.086 33.898 31.823 -0.018 0.000 0.992 48 V HN 0.749 nan 8.190 nan 0.000 0.449 49 T N 3.305 117.854 114.554 -0.009 0.000 2.907 49 T HA 0.619 4.969 4.350 0.000 0.000 0.292 49 T C -0.920 173.777 174.700 -0.004 0.000 1.043 49 T CA -0.476 61.620 62.100 -0.006 0.000 1.003 49 T CB 1.378 70.243 68.868 -0.005 0.000 1.084 49 T HN 0.395 nan 8.240 nan 0.000 0.483 50 L N 2.877 124.098 121.223 -0.002 0.000 2.426 50 L HA 0.674 5.015 4.340 0.000 0.000 0.271 50 L C 0.696 177.567 176.870 0.002 0.000 1.169 50 L CA 0.790 55.630 54.840 0.001 0.000 0.836 50 L CB 0.704 42.765 42.059 0.003 0.000 1.112 50 L HN 0.826 nan 8.230 nan 0.000 0.465 51 G N 3.184 111.986 108.800 0.004 0.000 2.672 51 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 51 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 51 G C -2.319 172.584 174.900 0.006 0.000 1.375 51 G CA -0.722 44.380 45.100 0.004 0.000 0.890 51 G HN 0.470 nan 8.290 nan 0.000 0.476 52 P HA -0.071 nan 4.420 nan 0.000 0.216 52 P C 1.026 178.330 177.300 0.007 0.000 1.153 52 P CA 1.063 64.166 63.100 0.005 0.000 0.858 52 P CB 0.334 32.036 31.700 0.004 0.000 0.789 53 N N -1.305 117.399 118.700 0.007 0.000 2.204 53 N HA 0.271 5.012 4.740 0.000 0.000 0.219 53 N C 0.784 176.300 175.510 0.011 0.000 1.151 53 N CA 0.626 53.681 53.050 0.008 0.000 0.867 53 N CB 1.473 39.964 38.487 0.007 0.000 1.043 53 N HN 0.165 nan 8.380 nan 0.000 0.516 54 G N 0.099 108.906 108.800 0.011 0.000 2.368 54 G HA2 -0.072 3.888 3.960 0.000 0.000 0.302 54 G HA3 -0.072 3.888 3.960 0.000 0.000 0.302 54 G C -1.904 173.001 174.900 0.008 0.000 1.329 54 G CA -0.823 44.285 45.100 0.013 0.000 0.935 54 G HN -0.091 nan 8.290 nan 0.000 0.590 55 D N 0.294 120.697 120.400 0.005 0.000 2.368 55 D HA 0.432 5.072 4.640 0.000 0.000 0.240 55 D C -0.529 175.770 176.300 -0.001 0.000 1.169 55 D CA 0.449 54.449 54.000 -0.000 0.000 0.906 55 D CB 0.965 41.761 40.800 -0.006 0.000 1.187 55 D HN 0.272 nan 8.370 nan 0.000 0.435 56 D N 0.354 120.752 120.400 -0.003 0.000 2.549 56 D HA 0.179 4.819 4.640 0.000 0.000 0.251 56 D C -0.651 175.646 176.300 -0.006 0.000 1.153 56 D CA -0.331 53.667 54.000 -0.003 0.000 0.861 56 D CB 1.505 42.303 40.800 -0.002 0.000 1.207 56 D HN 0.027 nan 8.370 nan 0.000 0.543 57 T N 3.066 117.616 114.554 -0.006 0.000 2.729 57 T HA 0.120 4.470 4.350 0.000 0.000 0.296 57 T C 1.495 176.191 174.700 -0.007 0.000 0.928 57 T CA -0.374 61.721 62.100 -0.008 0.000 1.045 57 T CB 0.992 69.855 68.868 -0.008 0.000 0.902 57 T HN 0.110 nan 8.240 nan 0.000 0.500 58 L N 2.686 123.903 121.223 -0.009 0.000 2.307 58 L HA 0.476 4.816 4.340 0.000 0.000 0.211 58 L C 1.171 178.035 176.870 -0.010 0.000 1.099 58 L CA 0.732 55.567 54.840 -0.009 0.000 0.816 58 L CB -0.551 41.502 42.059 -0.009 0.000 0.952 58 L HN 0.802 nan 8.230 nan 0.000 0.455 59 A N -1.982 120.830 122.820 -0.013 0.000 2.586 59 A HA 0.801 5.121 4.320 0.000 0.000 0.290 59 A C -0.861 176.712 177.584 -0.019 0.000 1.086 59 A CA 0.173 52.201 52.037 -0.015 0.000 0.665 59 A CB 1.208 20.196 19.000 -0.021 0.000 1.279 59 A HN 0.033 nan 8.150 nan 0.000 0.423 60 S N -1.160 114.528 115.700 -0.020 0.000 2.627 60 S HA 0.904 5.374 4.470 0.000 0.000 0.268 60 S C -0.816 173.770 174.600 -0.023 0.000 1.130 60 S CA -0.115 58.071 58.200 -0.024 0.000 0.819 60 S CB 0.785 63.977 63.200 -0.012 0.000 1.100 60 S HN 2.622 nan 8.310 nan 0.000 0.465 61 A N 1.095 123.897 122.820 -0.030 0.000 2.547 61 A HA 0.794 5.114 4.320 0.000 0.000 0.297 61 A C -1.378 176.201 177.584 -0.008 0.000 1.056 61 A CA -0.507 51.514 52.037 -0.026 0.000 0.688 61 A CB 1.359 20.311 19.000 -0.079 0.000 1.282 61 A HN 1.014 nan 8.150 nan 0.000 0.400 62 H N 1.158 120.182 119.070 -0.077 0.000 2.621 62 H HA 0.499 5.055 4.556 0.000 0.000 0.360 62 H C 1.287 176.557 175.328 -0.096 0.000 1.163 62 H CA 0.262 56.258 56.048 -0.088 0.000 1.194 62 H CB 2.399 32.095 29.762 -0.109 0.000 1.649 62 H HN 0.740 nan 8.280 nan 0.000 0.532 63 S N 1.575 117.353 115.700 0.130 0.000 2.447 63 S HA -0.175 4.295 4.470 0.000 0.000 0.233 63 S C 2.017 176.730 174.600 0.188 0.000 1.006 63 S CA 1.094 59.370 58.200 0.126 0.000 0.957 63 S CB -0.337 62.968 63.200 0.174 0.000 0.773 63 S HN 0.622 nan 8.310 nan 0.000 0.507 64 S N 3.606 119.430 115.700 0.205 0.000 2.348 64 S HA -0.198 4.273 4.470 0.000 0.000 0.221 64 S C 1.505 176.113 174.600 0.013 0.000 1.033 64 S CA 1.198 59.357 58.200 -0.068 0.000 1.010 64 S CB -1.123 61.765 63.200 -0.520 0.000 0.891 64 S HN 0.768 nan 8.310 nan 0.000 0.442 65 D N 1.127 121.531 120.400 0.007 0.000 2.348 65 D HA 0.013 4.653 4.640 0.000 0.000 0.248 65 D C 1.476 177.874 176.300 0.162 0.000 1.142 65 D CA 0.034 54.081 54.000 0.079 0.000 0.904 65 D CB -0.085 40.763 40.800 0.080 0.000 0.901 65 D HN 0.369 nan 8.370 nan 0.000 0.523 66 L N 1.150 122.430 121.223 0.094 0.000 2.162 66 L HA 0.123 4.463 4.340 0.000 0.000 0.205 66 L C 2.455 179.467 176.870 0.238 0.000 1.086 66 L CA 1.142 55.998 54.840 0.028 0.000 0.778 66 L CB -0.652 41.263 42.059 -0.240 0.000 0.928 66 L HN 0.080 nan 8.230 nan 0.000 0.446 67 A N -0.878 122.107 122.820 0.274 0.000 1.978 67 A HA -0.279 4.041 4.320 0.000 0.000 0.220 67 A C 2.200 179.925 177.584 0.235 0.000 1.170 67 A CA 1.643 53.862 52.037 0.304 0.000 0.636 67 A CB -0.750 18.379 19.000 0.215 0.000 0.810 67 A HN 0.585 nan 8.150 nan 0.000 0.448 68 E N -1.828 118.498 120.200 0.210 0.000 2.448 68 E HA -0.202 4.148 4.350 0.000 0.000 0.203 68 E C 0.093 176.623 176.600 -0.117 0.000 1.046 68 E CA 0.965 57.397 56.400 0.053 0.000 0.871 68 E CB -0.111 29.617 29.700 0.046 0.000 0.790 68 E HN 0.808 nan 8.360 nan 0.000 0.545 69 Y N -1.571 118.777 120.300 0.081 0.000 2.675 69 Y HA 0.348 4.898 4.550 0.000 0.000 0.248 69 Y C 0.718 176.700 175.900 0.136 0.000 1.161 69 Y CA 0.058 58.207 58.100 0.082 0.000 1.203 69 Y CB 1.715 40.205 38.460 0.050 0.000 1.262 69 Y HN 0.061 nan 8.280 nan 0.000 0.544 70 G N -0.170 108.808 108.800 0.297 0.000 2.455 70 G HA2 -0.206 3.754 3.960 0.000 0.000 0.169 70 G HA3 -0.206 3.754 3.960 0.000 0.000 0.169 70 G C -0.730 174.421 174.900 0.418 0.000 1.074 70 G CA -0.663 44.626 45.100 0.315 0.000 0.796 70 G HN 0.280 nan 8.290 nan 0.000 0.489 71 W N 1.005 122.365 121.300 0.101 0.000 2.471 71 W HA 0.630 5.290 4.660 0.000 0.000 0.318 71 W C 0.136 176.668 176.519 0.021 0.000 1.034 71 W CA -0.660 56.670 57.345 -0.024 0.000 1.224 71 W CB 1.626 31.049 29.460 -0.061 0.000 1.335 71 W HN 0.288 nan 8.180 nan 0.000 0.452 72 E N 3.472 123.474 120.200 -0.330 0.000 2.562 72 E HA 0.230 4.580 4.350 0.000 0.000 0.214 72 E C 0.333 176.375 176.600 -0.930 0.000 0.979 72 E CA 0.066 56.279 56.400 -0.311 0.000 1.002 72 E CB 0.700 30.450 29.700 0.083 0.000 1.048 72 E HN 0.358 nan 8.360 nan 0.000 0.488 73 A N 1.671 123.520 122.820 -1.617 0.000 2.246 73 A HA 0.541 4.861 4.320 0.000 0.000 0.291 73 A C -2.391 174.780 177.584 -0.689 0.000 1.103 73 A CA -1.224 49.831 52.037 -1.636 0.000 0.844 73 A CB 0.037 18.052 19.000 -1.642 0.000 1.136 73 A HN 0.016 nan 8.150 nan 0.000 0.500 74 P HA 0.153 nan 4.420 nan 0.000 0.270 74 P C 0.261 177.616 177.300 0.091 0.000 1.227 74 P CA 0.406 63.373 63.100 -0.223 0.000 0.788 74 P CB 0.376 31.914 31.700 -0.270 0.000 0.926 75 T N -3.057 111.542 114.554 0.075 0.000 3.293 75 T HA 0.456 4.806 4.350 0.000 0.000 0.276 75 T C 0.717 175.458 174.700 0.067 0.000 1.003 75 T CA -0.357 61.844 62.100 0.168 0.000 0.916 75 T CB -0.660 68.384 68.868 0.294 0.000 1.134 75 T HN 0.460 nan 8.240 nan 0.000 0.530 76 G N 1.693 110.520 108.800 0.046 0.000 4.683 76 G HA2 0.431 4.391 3.960 0.000 0.000 0.273 76 G HA3 0.431 4.391 3.960 0.000 0.000 0.273 76 G C -0.388 174.555 174.900 0.071 0.000 1.065 76 G CA -0.836 44.280 45.100 0.027 0.000 0.837 76 G HN 0.603 nan 8.290 nan 0.000 0.526 77 N N -1.633 117.136 118.700 0.115 0.000 3.038 77 N HA 0.480 5.220 4.740 0.000 0.000 0.307 77 N C 1.346 176.941 175.510 0.141 0.000 1.441 77 N CA -1.043 52.096 53.050 0.148 0.000 0.772 77 N CB 0.717 39.321 38.487 0.195 0.000 1.651 77 N HN -0.240 nan 8.380 nan 0.000 0.593 78 M N -0.798 118.901 119.600 0.165 0.000 2.065 78 M HA -0.028 4.452 4.480 0.000 0.000 0.259 78 M C -0.883 175.477 176.300 0.100 0.000 1.069 78 M CA 1.937 57.304 55.300 0.112 0.000 1.110 78 M CB -2.354 30.295 32.600 0.082 0.000 1.328 78 M HN 0.487 nan 8.290 nan 0.000 0.405 79 P HA -0.125 nan 4.420 nan 0.000 0.216 79 P C 1.916 179.320 177.300 0.173 0.000 1.153 79 P CA 1.772 64.930 63.100 0.096 0.000 0.858 79 P CB -0.129 31.719 31.700 0.248 0.000 0.789 80 S N -0.899 114.869 115.700 0.113 0.000 2.359 80 S HA -0.211 4.260 4.470 0.000 0.000 0.224 80 S C 1.980 176.555 174.600 -0.042 0.000 1.035 80 S CA 1.606 59.763 58.200 -0.071 0.000 1.018 80 S CB -1.141 62.101 63.200 0.070 0.000 0.876 80 S HN 0.070 nan 8.310 nan 0.000 0.448 81 A N 0.351 123.197 122.820 0.044 0.000 1.865 81 A HA -0.081 4.239 4.320 0.000 0.000 0.217 81 A C 2.054 179.676 177.584 0.063 0.000 1.191 81 A CA 1.840 53.898 52.037 0.036 0.000 0.623 81 A CB -1.464 17.568 19.000 0.054 0.000 0.826 81 A HN 0.788 nan 8.150 nan 0.000 0.444 82 Y N 0.658 120.984 120.300 0.044 0.000 2.070 82 Y HA -0.246 4.305 4.550 0.000 0.000 0.280 82 Y C 2.043 177.978 175.900 0.059 0.000 1.148 82 Y CA 2.198 60.362 58.100 0.107 0.000 1.125 82 Y CB -0.445 38.160 38.460 0.242 0.000 0.975 82 Y HN 0.219 nan 8.280 nan 0.000 0.492 83 L N -0.631 120.721 121.223 0.215 0.000 2.081 83 L HA -0.285 4.055 4.340 0.000 0.000 0.212 83 L C 2.347 179.089 176.870 -0.214 0.000 1.080 83 L CA 1.926 56.734 54.840 -0.054 0.000 0.754 83 L CB -1.065 40.868 42.059 -0.210 0.000 0.893 83 L HN 0.273 nan 8.230 nan 0.000 0.433 84 T N -0.388 114.054 114.554 -0.186 0.000 2.788 84 T HA -0.118 4.232 4.350 0.000 0.000 0.268 84 T C 1.851 176.445 174.700 -0.175 0.000 1.044 84 T CA 1.290 63.283 62.100 -0.178 0.000 1.139 84 T CB -0.494 68.293 68.868 -0.135 0.000 0.867 84 T HN 0.587 nan 8.240 nan 0.000 0.454 85 G N 1.529 110.215 108.800 -0.190 0.000 2.414 85 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 85 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 85 G C 1.514 176.274 174.900 -0.232 0.000 1.188 85 G CA 0.752 45.735 45.100 -0.195 0.000 0.783 85 G HN 0.428 nan 8.290 nan 0.000 0.537 86 L N 0.202 121.224 121.223 -0.335 0.000 2.043 86 L HA -0.048 4.292 4.340 0.000 0.000 0.212 86 L C 2.536 179.278 176.870 -0.213 0.000 1.075 86 L CA 1.746 56.405 54.840 -0.301 0.000 0.752 86 L CB -0.541 41.306 42.059 -0.353 0.000 0.891 86 L HN 0.206 nan 8.230 nan 0.000 0.432 87 L N -0.085 121.002 121.223 -0.226 0.000 1.994 87 L HA -0.101 4.239 4.340 0.000 0.000 0.208 87 L C 2.552 179.329 176.870 -0.154 0.000 1.071 87 L CA 2.221 56.928 54.840 -0.221 0.000 0.745 87 L CB -1.302 40.596 42.059 -0.269 0.000 0.892 87 L HN 0.300 nan 8.230 nan 0.000 0.431 88 A N -0.552 122.186 122.820 -0.136 0.000 1.908 88 A HA -0.098 4.222 4.320 0.000 0.000 0.218 88 A C 2.339 179.870 177.584 -0.088 0.000 1.181 88 A CA 1.731 53.710 52.037 -0.097 0.000 0.627 88 A CB -1.654 17.291 19.000 -0.090 0.000 0.818 88 A HN 0.559 nan 8.150 nan 0.000 0.445 89 G N -0.020 108.715 108.800 -0.107 0.000 2.480 89 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 89 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 89 G C 1.562 176.417 174.900 -0.076 0.000 1.200 89 G CA 1.109 46.153 45.100 -0.093 0.000 0.782 89 G HN 0.433 nan 8.290 nan 0.000 0.554 90 L N -0.104 121.067 121.223 -0.087 0.000 2.021 90 L HA -0.196 4.144 4.340 0.000 0.000 0.215 90 L C 3.218 180.060 176.870 -0.047 0.000 1.074 90 L CA 1.665 56.465 54.840 -0.066 0.000 0.760 90 L CB -0.384 41.628 42.059 -0.078 0.000 0.889 90 L HN 0.199 nan 8.230 nan 0.000 0.433 91 R N -0.446 120.024 120.500 -0.050 0.000 2.120 91 R HA -0.119 4.221 4.340 0.000 0.000 0.234 91 R C 2.426 178.710 176.300 -0.027 0.000 1.123 91 R CA 1.137 57.219 56.100 -0.031 0.000 0.975 91 R CB -0.471 29.811 30.300 -0.029 0.000 0.866 91 R HN 0.390 nan 8.270 nan 0.000 0.446 92 A N 1.154 123.953 122.820 -0.035 0.000 1.877 92 A HA -0.194 4.126 4.320 0.000 0.000 0.216 92 A C 2.054 179.624 177.584 -0.024 0.000 1.186 92 A CA 1.132 53.152 52.037 -0.029 0.000 0.620 92 A CB -0.340 18.638 19.000 -0.036 0.000 0.822 92 A HN 0.203 nan 8.150 nan 0.000 0.443 93 Q N -0.573 119.211 119.800 -0.027 0.000 2.135 93 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 93 Q C 1.937 177.929 176.000 -0.015 0.000 0.981 93 Q CA 1.357 57.148 55.803 -0.021 0.000 0.856 93 Q CB -0.316 28.407 28.738 -0.024 0.000 0.902 93 Q HN 0.633 nan 8.270 nan 0.000 0.425 94 E N 0.462 120.653 120.200 -0.014 0.000 2.051 94 E HA -0.103 4.247 4.350 0.000 0.000 0.192 94 E C 1.569 178.165 176.600 -0.006 0.000 0.991 94 E CA 1.143 57.539 56.400 -0.007 0.000 0.799 94 E CB -0.111 29.587 29.700 -0.004 0.000 0.748 94 E HN 0.293 nan 8.360 nan 0.000 0.449 95 A N -0.522 122.293 122.820 -0.008 0.000 2.252 95 A HA 0.248 4.568 4.320 0.000 0.000 0.207 95 A C 1.570 179.150 177.584 -0.007 0.000 1.194 95 A CA 1.221 53.254 52.037 -0.006 0.000 0.809 95 A CB -0.299 18.697 19.000 -0.007 0.000 0.814 95 A HN 0.312 nan 8.150 nan 0.000 0.482 96 G N -1.918 106.877 108.800 -0.008 0.000 2.175 96 G HA2 -0.210 3.751 3.960 0.000 0.000 0.244 96 G HA3 -0.210 3.751 3.960 0.000 0.000 0.244 96 G C 0.216 175.112 174.900 -0.008 0.000 0.982 96 G CA 0.042 45.138 45.100 -0.007 0.000 0.641 96 G HN 0.751 nan 8.290 nan 0.000 0.527 97 V N 0.998 120.906 119.914 -0.011 0.000 2.572 97 V HA 0.354 4.474 4.120 0.000 0.000 0.291 97 V C 1.168 177.254 176.094 -0.013 0.000 1.039 97 V CA 0.954 63.247 62.300 -0.012 0.000 1.055 97 V CB 1.418 33.232 31.823 -0.015 0.000 0.969 97 V HN 0.452 nan 8.190 nan 0.000 0.482 98 E N 2.670 122.864 120.200 -0.010 0.000 2.541 98 E HA 0.157 4.507 4.350 0.000 0.000 0.219 98 E C 0.175 176.770 176.600 -0.008 0.000 0.922 98 E CA 0.050 56.444 56.400 -0.010 0.000 1.095 98 E CB 1.000 30.696 29.700 -0.007 0.000 1.112 98 E HN 0.938 nan 8.360 nan 0.000 0.516 99 E N 0.129 120.325 120.200 -0.007 0.000 2.390 99 E HA 0.770 5.120 4.350 0.000 0.000 0.277 99 E C -1.250 175.348 176.600 -0.002 0.000 0.939 99 E CA -1.106 55.293 56.400 -0.002 0.000 0.769 99 E CB 2.334 32.035 29.700 0.002 0.000 1.251 99 E HN -0.005 nan 8.360 nan 0.000 0.450 100 A N 0.947 123.769 122.820 0.003 0.000 2.581 100 A HA 0.651 4.972 4.320 0.000 0.000 0.290 100 A C -1.621 175.971 177.584 0.013 0.000 1.119 100 A CA -0.686 51.352 52.037 0.003 0.000 0.670 100 A CB 1.820 20.818 19.000 -0.005 0.000 1.280 100 A HN 0.350 nan 8.150 nan 0.000 0.425 101 V N 0.933 120.854 119.914 0.013 0.000 2.540 101 V HA 0.441 4.561 4.120 0.000 0.000 0.302 101 V C -0.575 175.534 176.094 0.025 0.000 1.035 101 V CA -0.522 61.791 62.300 0.022 0.000 0.873 101 V CB 1.500 33.333 31.823 0.016 0.000 0.992 101 V HN 0.886 nan 8.190 nan 0.000 0.428 102 L N 4.726 125.975 121.223 0.045 0.000 2.500 102 L HA 0.347 4.688 4.340 0.000 0.000 0.272 102 L C -0.039 176.856 176.870 0.042 0.000 1.149 102 L CA 0.710 55.583 54.840 0.054 0.000 0.897 102 L CB 0.326 42.450 42.059 0.109 0.000 1.178 102 L HN 0.725 nan 8.230 nan 0.000 0.473 103 D N 5.604 126.014 120.400 0.015 0.000 2.441 103 D HA 0.151 4.791 4.640 0.000 0.000 0.231 103 D C 0.571 176.862 176.300 -0.016 0.000 1.073 103 D CA -0.383 53.615 54.000 -0.003 0.000 0.850 103 D CB 0.838 41.627 40.800 -0.019 0.000 1.062 103 D HN 0.648 nan 8.370 nan 0.000 0.524 104 I N 1.288 121.845 120.570 -0.020 0.000 3.891 104 I HA 0.405 4.576 4.170 0.000 0.000 0.331 104 I C 1.083 177.164 176.117 -0.060 0.000 1.406 104 I CA -0.318 60.950 61.300 -0.054 0.000 1.139 104 I CB -0.065 37.880 38.000 -0.091 0.000 1.056 104 I HN 0.431 nan 8.210 nan 0.000 0.399 105 G N 2.930 111.699 108.800 -0.051 0.000 2.652 105 G HA2 -0.341 3.619 3.960 0.000 0.000 0.318 105 G HA3 -0.341 3.619 3.960 0.000 0.000 0.318 105 G C 0.345 175.215 174.900 -0.049 0.000 1.295 105 G CA 0.658 45.724 45.100 -0.056 0.000 0.999 105 G HN 0.429 nan 8.290 nan 0.000 0.548 106 L N 1.480 122.675 121.223 -0.047 0.000 2.688 106 L HA 0.247 4.587 4.340 0.000 0.000 0.234 106 L C 0.861 177.704 176.870 -0.045 0.000 1.192 106 L CA -0.224 54.593 54.840 -0.037 0.000 0.984 106 L CB -0.729 41.313 42.059 -0.028 0.000 1.232 106 L HN 0.305 nan 8.230 nan 0.000 0.465 107 N N -0.888 117.773 118.700 -0.064 0.000 2.463 107 N HA 0.232 4.972 4.740 0.000 0.000 0.270 107 N C -0.232 175.222 175.510 -0.095 0.000 1.205 107 N CA -0.139 52.859 53.050 -0.086 0.000 0.974 107 N CB 0.981 39.396 38.487 -0.119 0.000 1.197 107 N HN -0.074 nan 8.380 nan 0.000 0.504 108 S N 1.041 116.678 115.700 -0.105 0.000 2.554 108 S HA 0.277 4.747 4.470 0.000 0.000 0.278 108 S C -2.037 172.468 174.600 -0.159 0.000 1.242 108 S CA -0.977 57.169 58.200 -0.091 0.000 1.051 108 S CB 1.278 64.443 63.200 -0.058 0.000 0.986 108 S HN 0.438 nan 8.310 nan 0.000 0.502 109 P HA 0.071 nan 4.420 nan 0.000 0.279 109 P C -0.367 177.001 177.300 0.115 0.000 1.451 109 P CA 0.061 63.148 63.100 -0.021 0.000 0.783 109 P CB -0.820 30.997 31.700 0.194 0.000 1.490 110 T N 2.445 116.983 114.554 -0.027 0.000 2.866 110 T HA 0.052 4.402 4.350 0.000 0.000 0.293 110 T C -2.212 172.617 174.700 0.216 0.000 1.005 110 T CA -0.615 61.521 62.100 0.061 0.000 1.162 110 T CB -0.408 68.452 68.868 -0.013 0.000 0.968 110 T HN 0.056 nan 8.240 nan 0.000 0.530 111 P HA 0.212 nan 4.420 nan 0.000 0.265 111 P C 1.072 178.489 177.300 0.195 0.000 1.193 111 P CA 0.707 63.959 63.100 0.252 0.000 0.765 111 P CB 0.330 32.098 31.700 0.113 0.000 0.823 112 G N 1.664 110.613 108.800 0.248 0.000 2.179 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 112 G C 0.616 175.583 174.900 0.111 0.000 0.977 112 G CA 0.256 45.441 45.100 0.142 0.000 0.641 112 G HN 0.560 nan 8.290 nan 0.000 0.533 113 S N -0.419 115.355 115.700 0.122 0.000 2.612 113 S HA 0.320 4.790 4.470 0.000 0.000 0.253 113 S C 1.615 176.215 174.600 0.001 0.000 1.346 113 S CA 0.579 58.768 58.200 -0.019 0.000 0.976 113 S CB 0.733 63.827 63.200 -0.176 0.000 0.949 113 S HN 0.447 nan 8.310 nan 0.000 0.584 114 K N 0.549 120.921 120.400 -0.046 0.000 2.116 114 K HA -0.043 4.277 4.320 0.000 0.000 0.203 114 K C 2.059 178.646 176.600 -0.021 0.000 1.052 114 K CA 1.097 57.379 56.287 -0.008 0.000 0.952 114 K CB -0.492 32.001 32.500 -0.012 0.000 0.729 114 K HN 0.537 nan 8.250 nan 0.000 0.446 115 V N -1.033 118.806 119.914 -0.126 0.000 2.720 115 V HA -0.180 3.940 4.120 0.000 0.000 0.256 115 V C 1.730 177.827 176.094 0.005 0.000 1.082 115 V CA 1.452 63.676 62.300 -0.127 0.000 1.101 115 V CB -0.854 30.820 31.823 -0.248 0.000 0.693 115 V HN 0.183 nan 8.190 nan 0.000 0.479 116 F N 0.577 120.536 119.950 0.015 0.000 2.416 116 F HA 0.287 4.814 4.527 0.000 0.000 0.296 116 F C 2.680 178.509 175.800 0.048 0.000 1.099 116 F CA 0.503 58.519 58.000 0.027 0.000 1.427 116 F CB -0.136 38.882 39.000 0.030 0.000 1.079 116 F HN 0.284 nan 8.300 nan 0.000 0.536 117 A N 0.812 123.777 122.820 0.242 0.000 1.897 117 A HA -0.111 4.210 4.320 0.000 0.000 0.215 117 A C 2.055 179.739 177.584 0.168 0.000 1.181 117 A CA 1.093 53.274 52.037 0.240 0.000 0.620 117 A CB -0.898 18.226 19.000 0.206 0.000 0.821 117 A HN 0.347 nan 8.150 nan 0.000 0.443 118 I N -0.359 120.259 120.570 0.080 0.000 2.264 118 I HA -0.335 3.835 4.170 0.000 0.000 0.248 118 I C 2.814 178.910 176.117 -0.035 0.000 1.111 118 I CA 1.927 63.219 61.300 -0.013 0.000 1.382 118 I CB -0.322 37.663 38.000 -0.025 0.000 1.060 118 I HN 0.566 nan 8.210 nan 0.000 0.418 119 Q N 1.103 120.929 119.800 0.042 0.000 2.046 119 Q HA -0.283 4.057 4.340 0.000 0.000 0.200 119 Q C 2.156 178.135 176.000 -0.035 0.000 0.975 119 Q CA 1.913 57.731 55.803 0.025 0.000 0.836 119 Q CB -0.078 28.730 28.738 0.116 0.000 0.896 119 Q HN 0.504 nan 8.270 nan 0.000 0.428 120 E N -0.785 119.430 120.200 0.025 0.000 2.110 120 E HA -0.168 4.183 4.350 0.000 0.000 0.193 120 E C 1.810 178.367 176.600 -0.073 0.000 0.988 120 E CA 1.200 57.619 56.400 0.032 0.000 0.804 120 E CB -0.335 29.504 29.700 0.232 0.000 0.745 120 E HN 0.524 nan 8.360 nan 0.000 0.458 121 G N 0.760 109.362 108.800 -0.331 0.000 2.433 121 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 121 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 121 G C 1.690 176.357 174.900 -0.389 0.000 1.186 121 G CA 0.972 45.575 45.100 -0.829 0.000 0.779 121 G HN 0.418 nan 8.290 nan 0.000 0.543 122 A N 0.477 123.150 122.820 -0.245 0.000 1.978 122 A HA 0.039 4.359 4.320 0.000 0.000 0.220 122 A C 2.394 179.900 177.584 -0.130 0.000 1.170 122 A CA 1.279 53.220 52.037 -0.160 0.000 0.636 122 A CB -0.320 18.614 19.000 -0.110 0.000 0.810 122 A HN 0.417 nan 8.150 nan 0.000 0.448 123 I N -0.404 120.083 120.570 -0.139 0.000 2.286 123 I HA -0.173 3.997 4.170 0.000 0.000 0.245 123 I C 1.554 177.605 176.117 -0.110 0.000 1.104 123 I CA 1.230 62.448 61.300 -0.135 0.000 1.397 123 I CB -0.407 37.456 38.000 -0.228 0.000 1.072 123 I HN 0.235 nan 8.210 nan 0.000 0.417 124 D N 1.305 121.644 120.400 -0.101 0.000 2.264 124 D HA -0.091 4.549 4.640 0.000 0.000 0.208 124 D C 2.127 178.393 176.300 -0.056 0.000 0.966 124 D CA 1.141 55.107 54.000 -0.056 0.000 0.864 124 D CB 0.024 40.834 40.800 0.018 0.000 0.933 124 D HN 0.310 nan 8.370 nan 0.000 0.499 125 A N 0.013 122.781 122.820 -0.087 0.000 2.216 125 A HA 0.231 4.552 4.320 0.000 0.000 0.214 125 A C 1.852 179.403 177.584 -0.055 0.000 1.160 125 A CA 1.539 53.530 52.037 -0.077 0.000 0.725 125 A CB -0.182 18.757 19.000 -0.102 0.000 0.784 125 A HN 0.307 nan 8.150 nan 0.000 0.472 126 G N -2.786 105.983 108.800 -0.052 0.000 2.192 126 G HA2 -0.111 3.849 3.960 0.000 0.000 0.193 126 G HA3 -0.111 3.849 3.960 0.000 0.000 0.193 126 G C -0.161 174.718 174.900 -0.034 0.000 0.999 126 G CA -0.002 45.075 45.100 -0.037 0.000 0.659 126 G HN 0.347 nan 8.290 nan 0.000 0.503 127 L N 2.377 123.573 121.223 -0.044 0.000 2.331 127 L HA 0.481 4.821 4.340 0.000 0.000 0.278 127 L C -0.273 176.582 176.870 -0.025 0.000 1.106 127 L CA -0.608 54.211 54.840 -0.034 0.000 0.824 127 L CB 1.017 43.051 42.059 -0.042 0.000 1.142 127 L HN 0.078 nan 8.230 nan 0.000 0.443 128 D N 5.996 126.392 120.400 -0.007 0.000 2.339 128 D HA 0.348 4.988 4.640 0.000 0.000 0.241 128 D C -0.275 176.041 176.300 0.028 0.000 1.183 128 D CA 0.382 54.391 54.000 0.015 0.000 0.859 128 D CB 0.871 41.681 40.800 0.016 0.000 1.067 128 D HN 0.283 nan 8.370 nan 0.000 0.484 129 I N 3.346 123.951 120.570 0.059 0.000 2.478 129 I HA 0.194 4.364 4.170 0.000 0.000 0.287 129 I C -2.442 173.783 176.117 0.180 0.000 1.042 129 I CA -2.279 59.069 61.300 0.079 0.000 1.067 129 I CB 2.564 40.588 38.000 0.040 0.000 1.233 129 I HN -0.109 nan 8.210 nan 0.000 0.431 130 P HA 0.048 nan 4.420 nan 0.000 0.262 130 P C -0.978 176.372 177.300 0.083 0.000 1.199 130 P CA 0.653 63.782 63.100 0.048 0.000 0.763 130 P CB 0.166 31.871 31.700 0.008 0.000 0.790 131 H N 1.476 120.518 119.070 -0.046 0.000 2.947 131 H HA 0.527 5.083 4.556 0.000 0.000 0.290 131 H C -1.479 173.791 175.328 -0.097 0.000 1.430 131 H CA -0.871 55.130 56.048 -0.077 0.000 1.189 131 H CB 1.372 31.090 29.762 -0.074 0.000 1.875 131 H HN 0.201 nan 8.280 nan 0.000 0.568 132 N N 0.532 119.176 118.700 -0.093 0.000 2.571 132 N HA 0.070 4.810 4.740 0.000 0.000 0.286 132 N C -0.349 175.136 175.510 -0.041 0.000 1.138 132 N CA -0.252 52.716 53.050 -0.137 0.000 0.859 132 N CB 1.657 40.050 38.487 -0.156 0.000 1.414 132 N HN 0.520 nan 8.380 nan 0.000 0.529 133 D N 1.267 121.688 120.400 0.035 0.000 2.133 133 D HA -0.229 4.412 4.640 0.000 0.000 0.192 133 D C 0.542 176.827 176.300 -0.025 0.000 1.001 133 D CA 1.751 55.772 54.000 0.035 0.000 0.844 133 D CB 0.021 40.840 40.800 0.032 0.000 0.944 133 D HN 0.763 nan 8.370 nan 0.000 0.447 134 D N -0.210 120.165 120.400 -0.042 0.000 2.355 134 D HA -0.040 4.601 4.640 0.000 0.000 0.253 134 D C 0.993 177.257 176.300 -0.061 0.000 1.187 134 D CA 0.016 53.992 54.000 -0.040 0.000 0.900 134 D CB 0.190 40.971 40.800 -0.032 0.000 0.915 134 D HN 0.078 nan 8.370 nan 0.000 0.516 135 V N -0.454 119.391 119.914 -0.116 0.000 3.398 135 V HA 0.254 4.374 4.120 0.000 0.000 0.298 135 V C -0.109 175.890 176.094 -0.158 0.000 1.496 135 V CA -0.273 61.919 62.300 -0.180 0.000 1.044 135 V CB 0.094 31.680 31.823 -0.396 0.000 0.880 135 V HN 0.210 nan 8.190 nan 0.000 0.443 136 L N 1.783 122.955 121.223 -0.085 0.000 2.307 136 L HA 0.721 5.061 4.340 0.000 0.000 0.282 136 L C 0.764 177.671 176.870 0.060 0.000 1.051 136 L CA -0.234 54.616 54.840 0.017 0.000 0.804 136 L CB 1.348 43.420 42.059 0.022 0.000 1.197 136 L HN 0.197 nan 8.230 nan 0.000 0.431 137 A N 2.538 125.414 122.820 0.094 0.000 2.507 137 A HA 0.083 4.403 4.320 0.000 0.000 0.235 137 A C 0.101 177.733 177.584 0.080 0.000 1.070 137 A CA -0.421 51.651 52.037 0.060 0.000 0.768 137 A CB -0.046 18.969 19.000 0.024 0.000 1.011 137 A HN 0.828 nan 8.150 nan 0.000 0.502 138 D N 1.214 121.653 120.400 0.065 0.000 2.399 138 D HA -0.121 4.519 4.640 0.000 0.000 0.241 138 D C 1.186 177.601 176.300 0.191 0.000 1.133 138 D CA -0.466 53.600 54.000 0.110 0.000 0.890 138 D CB 0.374 41.221 40.800 0.079 0.000 1.201 138 D HN 0.811 nan 8.370 nan 0.000 0.432 139 W N 1.316 122.588 121.300 -0.048 0.000 2.278 139 W HA -0.379 4.281 4.660 0.000 0.000 0.339 139 W C 2.036 178.491 176.519 -0.105 0.000 1.348 139 W CA 1.212 58.512 57.345 -0.074 0.000 1.289 139 W CB -0.021 29.417 29.460 -0.037 0.000 1.124 139 W HN 0.397 nan 8.180 nan 0.000 0.469 140 Q N -0.131 119.649 119.800 -0.032 0.000 2.133 140 Q HA -0.297 4.043 4.340 0.000 0.000 0.208 140 Q C 2.039 177.925 176.000 -0.190 0.000 0.991 140 Q CA 2.225 57.916 55.803 -0.188 0.000 0.867 140 Q CB -1.028 27.678 28.738 -0.053 0.000 0.911 140 Q HN 0.516 nan 8.270 nan 0.000 0.417 141 R N -0.067 120.377 120.500 -0.094 0.000 2.096 141 R HA -0.103 4.237 4.340 0.000 0.000 0.235 141 R C 2.080 178.289 176.300 -0.151 0.000 1.127 141 R CA 1.681 57.734 56.100 -0.078 0.000 0.968 141 R CB -0.045 30.157 30.300 -0.163 0.000 0.861 141 R HN 0.247 nan 8.270 nan 0.000 0.440 142 T N 0.550 114.954 114.554 -0.249 0.000 2.684 142 T HA -0.128 4.222 4.350 0.000 0.000 0.267 142 T C 1.765 175.933 174.700 -0.886 0.000 1.036 142 T CA 1.460 63.324 62.100 -0.392 0.000 1.148 142 T CB -0.202 68.495 68.868 -0.285 0.000 0.863 142 T HN 0.365 nan 8.240 nan 0.000 0.436 143 R N 0.421 120.213 120.500 -1.180 0.000 2.105 143 R HA -0.006 4.334 4.340 0.000 0.000 0.239 143 R C 1.880 177.814 176.300 -0.610 0.000 1.135 143 R CA 1.195 56.469 56.100 -1.377 0.000 0.967 143 R CB -0.227 29.588 30.300 -0.807 0.000 0.861 143 R HN 0.567 nan 8.270 nan 0.000 0.442 144 G N -1.827 106.809 108.800 -0.273 0.000 2.151 144 G HA2 -0.181 3.779 3.960 0.000 0.000 0.140 144 G HA3 -0.181 3.779 3.960 0.000 0.000 0.140 144 G C 0.723 175.562 174.900 -0.103 0.000 1.020 144 G CA 0.141 45.195 45.100 -0.077 0.000 0.688 144 G HN 0.397 nan 8.290 nan 0.000 0.500 145 A N 1.118 123.914 122.820 -0.039 0.000 1.883 145 A HA -0.076 4.245 4.320 0.000 0.000 0.217 145 A C 2.147 179.725 177.584 -0.010 0.000 1.186 145 A CA 2.443 54.464 52.037 -0.028 0.000 0.624 145 A CB -0.933 18.053 19.000 -0.023 0.000 0.822 145 A HN 1.361 nan 8.150 nan 0.000 0.444 146 H N -0.728 118.316 119.070 -0.043 0.000 2.466 146 H HA -0.122 4.434 4.556 0.000 0.000 0.297 146 H C 1.877 177.214 175.328 0.016 0.000 1.113 146 H CA 1.656 57.691 56.048 -0.022 0.000 1.273 146 H CB -0.806 28.932 29.762 -0.040 0.000 1.371 146 H HN 0.521 nan 8.280 nan 0.000 0.528 147 I N 0.539 120.778 120.570 -0.551 0.000 2.852 147 I HA -0.008 4.162 4.170 0.000 0.000 0.264 147 I C 2.571 178.616 176.117 -0.120 0.000 1.179 147 I CA 0.784 61.901 61.300 -0.304 0.000 1.480 147 I CB -0.298 37.487 38.000 -0.359 0.000 1.111 147 I HN 0.302 nan 8.210 nan 0.000 0.441 148 A N 0.749 123.500 122.820 -0.115 0.000 1.858 148 A HA -0.228 4.092 4.320 0.000 0.000 0.216 148 A C 2.097 179.653 177.584 -0.046 0.000 1.190 148 A CA 1.738 53.728 52.037 -0.080 0.000 0.617 148 A CB -0.687 18.280 19.000 -0.056 0.000 0.827 148 A HN 0.498 nan 8.150 nan 0.000 0.443 149 E N -1.616 118.579 120.200 -0.009 0.000 2.209 149 E HA -0.216 4.134 4.350 0.000 0.000 0.196 149 E C 1.799 178.443 176.600 0.073 0.000 0.993 149 E CA 1.313 57.727 56.400 0.022 0.000 0.819 149 E CB -0.281 29.441 29.700 0.037 0.000 0.745 149 E HN 0.754 nan 8.360 nan 0.000 0.477 150 Y N 1.884 122.136 120.300 -0.080 0.000 2.352 150 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 150 Y C 1.786 177.631 175.900 -0.091 0.000 1.136 150 Y CA 1.087 59.143 58.100 -0.074 0.000 1.227 150 Y CB -0.005 38.405 38.460 -0.084 0.000 0.991 150 Y HN -0.047 nan 8.280 nan 0.000 0.545 151 D N -0.423 119.887 120.400 -0.150 0.000 2.347 151 D HA -0.121 4.519 4.640 0.000 0.000 0.213 151 D C 1.540 177.741 176.300 -0.165 0.000 0.985 151 D CA 0.474 54.324 54.000 -0.249 0.000 0.879 151 D CB 0.251 40.909 40.800 -0.237 0.000 0.919 151 D HN 0.382 nan 8.370 nan 0.000 0.526 152 E N 0.670 120.813 120.200 -0.095 0.000 2.072 152 E HA -0.101 4.249 4.350 0.000 0.000 0.191 152 E C 0.812 177.371 176.600 -0.068 0.000 0.985 152 E CA 0.857 57.219 56.400 -0.064 0.000 0.801 152 E CB -0.059 29.624 29.700 -0.028 0.000 0.750 152 E HN 0.304 nan 8.360 nan 0.000 0.452 153 Q N 0.595 120.353 119.800 -0.071 0.000 2.903 153 Q HA 0.039 4.379 4.340 0.000 0.000 0.295 153 Q C 0.323 176.245 176.000 -0.129 0.000 1.157 153 Q CA -0.548 55.215 55.803 -0.067 0.000 0.930 153 Q CB 0.061 28.789 28.738 -0.017 0.000 1.571 153 Q HN 0.184 nan 8.270 nan 0.000 0.440 154 L N 0.943 122.094 121.223 -0.120 0.000 2.258 154 L HA -0.176 4.164 4.340 0.000 0.000 0.187 154 L C 1.459 178.267 176.870 -0.102 0.000 1.058 154 L CA 2.341 57.103 54.840 -0.130 0.000 2.348 154 L CB -0.206 41.790 42.059 -0.104 0.000 2.204 154 L HN 0.694 nan 8.230 nan 0.000 0.828 155 E N -2.129 118.025 120.200 -0.077 0.000 4.252 155 E HA -0.206 4.144 4.350 0.000 0.000 0.373 155 E C -0.515 176.051 176.600 -0.057 0.000 0.570 155 E CA 1.073 57.438 56.400 -0.057 0.000 1.570 155 E CB -0.918 28.752 29.700 -0.050 0.000 1.887 155 E HN 0.695 nan 8.360 nan 0.000 0.407 156 E N 0.444 120.599 120.200 -0.076 0.000 2.415 156 E HA 0.286 4.636 4.350 0.000 0.000 0.302 156 E C -2.795 173.751 176.600 -0.091 0.000 0.907 156 E CA -1.689 54.670 56.400 -0.067 0.000 0.798 156 E CB 1.890 31.557 29.700 -0.054 0.000 1.315 156 E HN -0.039 nan 8.360 nan 0.000 0.396 157 P HA -0.128 nan 4.420 nan 0.000 0.261 157 P C 0.456 177.700 177.300 -0.093 0.000 1.165 157 P CA 0.025 63.077 63.100 -0.080 0.000 0.759 157 P CB 0.499 32.182 31.700 -0.029 0.000 0.772 158 L N 4.743 125.858 121.223 -0.180 0.000 2.046 158 L HA -0.058 4.282 4.340 0.000 0.000 0.208 158 L C 0.322 177.186 176.870 -0.009 0.000 1.077 158 L CA 1.738 56.450 54.840 -0.214 0.000 0.747 158 L CB -0.746 41.060 42.059 -0.422 0.000 0.896 158 L HN 0.247 nan 8.230 nan 0.000 0.432 159 Y N -0.395 119.902 120.300 -0.006 0.000 2.326 159 Y HA 0.283 4.833 4.550 0.000 0.000 0.337 159 Y C 1.600 177.509 175.900 0.015 0.000 1.023 159 Y CA -0.571 57.544 58.100 0.024 0.000 1.143 159 Y CB 1.123 39.627 38.460 0.073 0.000 1.183 159 Y HN 0.004 nan 8.280 nan 0.000 0.485 160 S N 3.002 118.808 115.700 0.176 0.000 2.343 160 S HA -0.017 4.453 4.470 0.000 0.000 0.212 160 S C 1.199 175.848 174.600 0.081 0.000 1.033 160 S CA 0.875 59.129 58.200 0.091 0.000 1.004 160 S CB -0.703 62.532 63.200 0.058 0.000 0.977 160 S HN 0.954 nan 8.310 nan 0.000 0.427 161 G N 1.866 110.701 108.800 0.058 0.000 2.414 161 G HA2 0.129 4.090 3.960 0.000 0.000 0.236 161 G HA3 0.129 4.090 3.960 0.000 0.000 0.236 161 G C -0.525 174.429 174.900 0.089 0.000 1.293 161 G CA -0.246 44.881 45.100 0.045 0.000 0.869 161 G HN 0.514 nan 8.290 nan 0.000 0.556 162 D N 1.936 122.383 120.400 0.078 0.000 2.374 162 D HA 0.068 4.708 4.640 0.000 0.000 0.240 162 D C 0.214 176.596 176.300 0.137 0.000 1.229 162 D CA -0.360 53.696 54.000 0.093 0.000 0.895 162 D CB 0.486 41.310 40.800 0.041 0.000 1.046 162 D HN 0.191 nan 8.370 nan 0.000 0.498 163 F N 3.833 123.799 119.950 0.027 0.000 2.653 163 F HA 0.134 4.661 4.527 0.000 0.000 0.288 163 F C -0.602 175.211 175.800 0.021 0.000 1.121 163 F CA 0.087 58.086 58.000 -0.000 0.000 1.384 163 F CB 0.409 39.393 39.000 -0.028 0.000 1.115 163 F HN 0.359 nan 8.300 nan 0.000 0.599 164 D N -1.361 118.975 120.400 -0.106 0.000 3.105 164 D HA 0.288 4.928 4.640 0.000 0.000 0.297 164 D C -0.115 176.143 176.300 -0.070 0.000 1.148 164 D CA -0.049 53.821 54.000 -0.216 0.000 0.721 164 D CB 0.109 40.628 40.800 -0.470 0.000 1.295 164 D HN 0.058 nan 8.370 nan 0.000 0.457 165 A N 0.111 122.869 122.820 -0.104 0.000 1.896 165 A HA 0.597 4.917 4.320 0.000 0.000 0.213 165 A C 1.935 179.446 177.584 -0.122 0.000 1.306 165 A CA 1.385 53.369 52.037 -0.088 0.000 0.626 165 A CB -1.013 17.938 19.000 -0.081 0.000 0.994 165 A HN 1.169 nan 8.150 nan 0.000 0.475 166 A N 0.057 122.804 122.820 -0.122 0.000 2.261 166 A HA 0.344 4.664 4.320 0.000 0.000 0.208 166 A C -0.084 177.426 177.584 -0.123 0.000 1.223 166 A CA 0.466 52.430 52.037 -0.121 0.000 0.833 166 A CB -0.792 18.151 19.000 -0.095 0.000 0.830 166 A HN 0.563 nan 8.150 nan 0.000 0.483 167 D N -2.011 118.311 120.400 -0.131 0.000 7.980 167 D HA -0.189 4.451 4.640 0.000 0.000 0.340 167 D C -0.505 175.770 176.300 -0.042 0.000 2.772 167 D CA 1.282 55.248 54.000 -0.056 0.000 1.761 167 D CB -0.416 40.341 40.800 -0.072 0.000 1.180 167 D HN 0.302 nan 8.370 nan 0.000 1.248 168 L N 0.319 121.593 121.223 0.084 0.000 2.555 168 L HA 0.239 4.579 4.340 0.000 0.000 0.264 168 L C -1.978 175.011 176.870 0.199 0.000 0.972 168 L CA -1.351 53.540 54.840 0.084 0.000 0.876 168 L CB 2.626 44.679 42.059 -0.010 0.000 1.216 168 L HN 0.136 nan 8.230 nan 0.000 0.415 169 P HA 0.021 nan 4.420 nan 0.000 0.235 169 P C 0.791 178.235 177.300 0.239 0.000 1.177 169 P CA 0.468 63.662 63.100 0.156 0.000 0.785 169 P CB 0.511 32.222 31.700 0.018 0.000 0.885 170 E N -1.807 118.499 120.200 0.177 0.000 2.268 170 E HA -0.183 4.167 4.350 0.000 0.000 0.195 170 E C 1.776 178.531 176.600 0.258 0.000 0.995 170 E CA 0.841 57.342 56.400 0.168 0.000 0.836 170 E CB -0.811 28.941 29.700 0.087 0.000 0.763 170 E HN 0.499 nan 8.360 nan 0.000 0.491 171 H N -1.432 117.750 119.070 0.187 0.000 2.403 171 H HA -0.088 4.469 4.556 0.000 0.000 0.298 171 H C 1.798 177.350 175.328 0.374 0.000 1.059 171 H CA 0.730 56.908 56.048 0.216 0.000 1.363 171 H CB 0.043 29.911 29.762 0.176 0.000 1.410 171 H HN 0.259 nan 8.280 nan 0.000 0.528 172 F N 2.072 122.251 119.950 0.382 0.000 2.095 172 F HA -0.256 4.271 4.527 0.000 0.000 0.298 172 F C 1.938 177.865 175.800 0.211 0.000 1.104 172 F CA 1.892 60.105 58.000 0.354 0.000 1.232 172 F CB -0.419 38.689 39.000 0.180 0.000 0.987 172 F HN 0.179 nan 8.300 nan 0.000 0.475 173 D N 0.495 120.953 120.400 0.097 0.000 2.104 173 D HA -0.211 4.429 4.640 0.000 0.000 0.194 173 D C 2.069 178.366 176.300 -0.005 0.000 0.994 173 D CA 1.926 55.911 54.000 -0.026 0.000 0.830 173 D CB -0.478 40.391 40.800 0.116 0.000 0.959 173 D HN 0.549 nan 8.370 nan 0.000 0.452 174 E N 0.313 120.588 120.200 0.126 0.000 2.085 174 E HA -0.182 4.168 4.350 0.000 0.000 0.194 174 E C 2.163 178.838 176.600 0.124 0.000 0.994 174 E CA 0.464 56.956 56.400 0.154 0.000 0.801 174 E CB -0.084 29.772 29.700 0.259 0.000 0.743 174 E HN 0.112 nan 8.360 nan 0.000 0.453 175 L N 1.421 122.719 121.223 0.125 0.000 2.027 175 L HA -0.127 4.213 4.340 0.000 0.000 0.206 175 L C 2.430 179.250 176.870 -0.083 0.000 1.074 175 L CA 1.750 56.627 54.840 0.060 0.000 0.745 175 L CB -0.421 41.691 42.059 0.088 0.000 0.898 175 L HN -0.079 nan 8.230 nan 0.000 0.433 176 R N -0.575 119.781 120.500 -0.239 0.000 2.096 176 R HA -0.231 4.110 4.340 0.000 0.000 0.235 176 R C 2.184 178.443 176.300 -0.069 0.000 1.127 176 R CA 1.602 57.580 56.100 -0.204 0.000 0.968 176 R CB -0.294 29.795 30.300 -0.352 0.000 0.861 176 R HN 0.444 nan 8.270 nan 0.000 0.440 177 E N 0.037 120.212 120.200 -0.042 0.000 2.085 177 E HA -0.141 4.209 4.350 0.000 0.000 0.194 177 E C 1.522 178.139 176.600 0.029 0.000 0.994 177 E CA 2.339 58.748 56.400 0.015 0.000 0.801 177 E CB -0.238 29.485 29.700 0.038 0.000 0.743 177 E HN 0.375 nan 8.360 nan 0.000 0.453 178 T N 0.424 115.002 114.554 0.039 0.000 2.904 178 T HA -0.008 4.342 4.350 0.000 0.000 0.267 178 T C 1.770 176.498 174.700 0.047 0.000 1.059 178 T CA 1.040 63.181 62.100 0.068 0.000 1.137 178 T CB -0.108 68.832 68.868 0.119 0.000 0.879 178 T HN 0.113 nan 8.240 nan 0.000 0.467 179 L N 0.122 121.338 121.223 -0.012 0.000 2.095 179 L HA 0.059 4.399 4.340 0.000 0.000 0.204 179 L C 2.028 178.880 176.870 -0.031 0.000 1.080 179 L CA 0.608 55.411 54.840 -0.061 0.000 0.759 179 L CB -0.439 41.535 42.059 -0.141 0.000 0.914 179 L HN 0.194 nan 8.230 nan 0.000 0.439 180 L N -0.437 120.778 121.223 -0.012 0.000 2.456 180 L HA -0.059 4.281 4.340 0.000 0.000 0.224 180 L C 1.107 177.984 176.870 0.011 0.000 1.148 180 L CA 1.028 55.868 54.840 0.001 0.000 0.825 180 L CB -0.846 41.224 42.059 0.017 0.000 0.937 180 L HN 0.210 nan 8.230 nan 0.000 0.450 181 D N -0.764 119.648 120.400 0.021 0.000 2.372 181 D HA 0.017 4.657 4.640 0.000 0.000 0.243 181 D C 1.203 177.520 176.300 0.029 0.000 1.121 181 D CA 0.687 54.705 54.000 0.029 0.000 0.898 181 D CB 1.783 42.608 40.800 0.042 0.000 1.202 181 D HN 0.114 nan 8.370 nan 0.000 0.428 182 G N 3.241 112.057 108.800 0.026 0.000 2.484 182 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 182 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 182 G C 1.087 176.006 174.900 0.033 0.000 1.219 182 G CA 0.696 45.811 45.100 0.024 0.000 0.791 182 G HN 0.634 nan 8.290 nan 0.000 0.550 183 D N 0.561 120.982 120.400 0.035 0.000 2.633 183 D HA -0.226 4.414 4.640 0.000 0.000 0.206 183 D C 1.595 177.927 176.300 0.053 0.000 1.055 183 D CA 1.202 55.225 54.000 0.038 0.000 0.903 183 D CB -0.672 40.151 40.800 0.038 0.000 1.115 183 D HN 0.323 nan 8.370 nan 0.000 0.479 184 I N 1.802 122.419 120.570 0.078 0.000 2.907 184 I HA -0.304 3.866 4.170 0.000 0.000 0.201 184 I C -0.401 175.792 176.117 0.128 0.000 0.920 184 I CA 0.626 62.007 61.300 0.135 0.000 2.606 184 I CB 0.309 38.409 38.000 0.167 0.000 0.713 184 I HN 0.108 nan 8.210 nan 0.000 0.360 185 E N 8.196 128.468 120.200 0.120 0.000 2.070 185 E HA 0.308 4.658 4.350 0.000 0.000 0.282 185 E C -0.250 176.451 176.600 0.169 0.000 1.104 185 E CA -0.388 56.060 56.400 0.080 0.000 0.876 185 E CB 0.749 30.445 29.700 -0.007 0.000 1.055 185 E HN 0.463 nan 8.360 nan 0.000 0.401 186 L N 0.000 121.302 121.223 0.132 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.920 54.840 0.133 0.000 0.813 186 L CB 0.000 42.096 42.059 0.062 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502