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 2p4k_1_D DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAANVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.483 176.600 -0.194 0.000 0.988 1 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 2 H N 0.904 119.964 119.070 -0.016 0.000 2.629 2 H HA 0.306 4.862 4.556 0.000 0.000 0.357 2 H C -0.274 175.003 175.328 -0.085 0.000 1.121 2 H CA 0.117 56.144 56.048 -0.034 0.000 1.406 2 H CB 1.623 31.311 29.762 -0.123 0.000 1.456 2 H HN 0.384 nan 8.280 nan 0.000 0.579 3 S N 1.440 117.175 115.700 0.058 0.000 2.570 3 S HA 0.172 4.642 4.470 -0.001 0.000 0.286 3 S C -0.518 174.067 174.600 -0.025 0.000 1.099 3 S CA -0.826 57.370 58.200 -0.007 0.000 0.913 3 S CB 2.210 65.420 63.200 0.017 0.000 1.085 3 S HN 0.391 nan 8.310 nan 0.000 0.480 4 L N 5.485 126.640 121.223 -0.113 0.000 2.500 4 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 4 L C -2.048 174.819 176.870 -0.005 0.000 1.149 4 L CA -0.947 53.778 54.840 -0.190 0.000 0.897 4 L CB -0.177 41.705 42.059 -0.295 0.000 1.178 4 L HN 0.351 nan 8.230 nan 0.000 0.473 5 P HA 0.102 nan 4.420 nan 0.000 0.272 5 P C -1.028 176.378 177.300 0.176 0.000 1.223 5 P CA -0.375 62.837 63.100 0.186 0.000 0.784 5 P CB 0.573 32.455 31.700 0.304 0.000 0.923 6 D N 1.298 121.728 120.400 0.050 0.000 2.414 6 D HA 0.143 4.782 4.640 -0.001 0.000 0.242 6 D C 0.730 176.880 176.300 -0.250 0.000 1.129 6 D CA 0.024 53.970 54.000 -0.089 0.000 0.885 6 D CB 0.630 41.365 40.800 -0.109 0.000 1.198 6 D HN 0.251 nan 8.370 nan 0.000 0.437 7 L N 2.787 123.656 121.223 -0.590 0.000 2.467 7 L HA 0.082 4.421 4.340 -0.001 0.000 0.270 7 L C -1.076 175.395 176.870 -0.665 0.000 1.205 7 L CA -1.297 53.064 54.840 -0.797 0.000 0.828 7 L CB 0.091 41.459 42.059 -1.151 0.000 1.101 7 L HN 0.240 nan 8.230 nan 0.000 0.479 8 P HA 0.009 nan 4.420 nan 0.000 0.245 8 P C -1.177 175.929 177.300 -0.322 0.000 1.212 8 P CA 0.830 63.678 63.100 -0.419 0.000 0.774 8 P CB 0.069 31.686 31.700 -0.138 0.000 0.999 9 Y N -4.304 115.912 120.300 -0.141 0.000 2.744 9 Y HA 0.572 5.122 4.550 -0.000 0.000 0.330 9 Y C -0.476 175.297 175.900 -0.212 0.000 1.263 9 Y CA -1.790 56.231 58.100 -0.131 0.000 1.065 9 Y CB -0.002 38.413 38.460 -0.076 0.000 1.306 9 Y HN -0.408 nan 8.280 nan 0.000 0.459 10 D N 0.016 120.450 120.400 0.057 0.000 2.358 10 D HA 0.061 4.700 4.640 -0.001 0.000 0.244 10 D C 0.492 176.814 176.300 0.037 0.000 1.163 10 D CA 0.022 53.974 54.000 -0.079 0.000 0.945 10 D CB 0.541 41.330 40.800 -0.019 0.000 1.152 10 D HN 0.624 nan 8.370 nan 0.000 0.451 11 Y N 0.462 120.771 120.300 0.016 0.000 2.315 11 Y HA -0.041 4.508 4.550 -0.001 0.000 0.288 11 Y C 2.365 178.297 175.900 0.054 0.000 1.154 11 Y CA 1.214 59.329 58.100 0.025 0.000 1.229 11 Y CB -0.413 38.048 38.460 0.001 0.000 0.980 11 Y HN 0.487 nan 8.280 nan 0.000 0.540 12 G N -1.498 107.409 108.800 0.178 0.000 3.042 12 G HA2 0.194 4.153 3.960 -0.001 0.000 0.212 12 G HA3 0.194 4.153 3.960 -0.001 0.000 0.212 12 G C 1.670 176.614 174.900 0.074 0.000 1.166 12 G CA 0.456 45.623 45.100 0.113 0.000 0.767 12 G HN 0.390 nan 8.290 nan 0.000 0.546 13 A N 0.375 123.242 122.820 0.077 0.000 2.119 13 A HA 0.241 4.560 4.320 -0.001 0.000 0.217 13 A C 1.932 179.489 177.584 -0.044 0.000 1.153 13 A CA 0.513 52.558 52.037 0.014 0.000 0.692 13 A CB -0.129 18.884 19.000 0.023 0.000 0.799 13 A HN 0.367 nan 8.150 nan 0.000 0.458 14 L N -0.035 121.170 121.223 -0.030 0.000 2.628 14 L HA 0.130 4.469 4.340 -0.001 0.000 0.229 14 L C 0.048 176.961 176.870 0.071 0.000 1.137 14 L CA -0.345 54.492 54.840 -0.005 0.000 0.909 14 L CB -0.179 41.863 42.059 -0.027 0.000 1.137 14 L HN 0.276 nan 8.230 nan 0.000 0.470 15 E N 2.124 122.342 120.200 0.030 0.000 2.418 15 E HA 0.027 4.376 4.350 -0.001 0.000 0.261 15 E C -1.432 175.090 176.600 -0.129 0.000 1.070 15 E CA -0.992 55.393 56.400 -0.026 0.000 0.931 15 E CB 0.683 30.373 29.700 -0.016 0.000 0.954 15 E HN 0.033 nan 8.360 nan 0.000 0.439 16 P HA 0.016 nan 4.420 nan 0.000 0.257 16 P C 0.566 177.742 177.300 -0.207 0.000 1.281 16 P CA 0.575 63.529 63.100 -0.243 0.000 0.826 16 P CB 0.246 31.804 31.700 -0.236 0.000 1.237 17 H N 0.406 119.544 119.070 0.113 0.000 2.363 17 H HA 0.163 4.719 4.556 -0.001 0.000 0.301 17 H C 0.978 176.472 175.328 0.277 0.000 1.074 17 H CA 0.823 56.982 56.048 0.185 0.000 1.354 17 H CB 0.297 30.125 29.762 0.111 0.000 1.397 17 H HN 0.223 nan 8.280 nan 0.000 0.516 18 I N 2.969 123.721 120.570 0.303 0.000 2.468 18 I HA 0.056 4.225 4.170 -0.001 0.000 0.285 18 I C -0.172 176.056 176.117 0.185 0.000 1.039 18 I CA -1.045 60.442 61.300 0.311 0.000 1.074 18 I CB 1.721 39.929 38.000 0.348 0.000 1.228 18 I HN 0.089 nan 8.210 nan 0.000 0.436 19 N N 5.283 124.063 118.700 0.133 0.000 2.399 19 N HA 0.225 4.964 4.740 -0.001 0.000 0.250 19 N C 0.850 176.416 175.510 0.093 0.000 1.272 19 N CA -0.036 53.056 53.050 0.070 0.000 0.928 19 N CB 1.066 39.559 38.487 0.010 0.000 1.158 19 N HN 0.643 nan 8.380 nan 0.000 0.463 20 A N 0.083 122.945 122.820 0.070 0.000 1.969 20 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 20 A C 2.059 179.661 177.584 0.030 0.000 1.169 20 A CA 1.479 53.566 52.037 0.085 0.000 0.635 20 A CB -0.935 18.114 19.000 0.083 0.000 0.810 20 A HN 0.873 nan 8.150 nan 0.000 0.445 21 Q N -0.329 119.480 119.800 0.015 0.000 2.079 21 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 21 Q C 1.911 177.910 176.000 -0.000 0.000 0.974 21 Q CA 1.622 57.417 55.803 -0.014 0.000 0.840 21 Q CB -0.231 28.504 28.738 -0.005 0.000 0.898 21 Q HN 0.712 nan 8.270 nan 0.000 0.430 22 I N 0.312 120.914 120.570 0.054 0.000 2.179 22 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 22 I C 2.347 178.564 176.117 0.166 0.000 1.088 22 I CA 0.865 62.230 61.300 0.108 0.000 1.357 22 I CB -0.220 37.868 38.000 0.147 0.000 1.051 22 I HN 0.331 nan 8.210 nan 0.000 0.409 23 M N -0.203 119.491 119.600 0.157 0.000 2.159 23 M HA -0.241 4.238 4.480 -0.001 0.000 0.263 23 M C 2.340 178.595 176.300 -0.076 0.000 1.063 23 M CA 1.728 57.145 55.300 0.195 0.000 1.110 23 M CB -1.204 31.559 32.600 0.271 0.000 1.374 23 M HN 0.334 nan 8.290 nan 0.000 0.411 24 Q N 0.616 120.150 119.800 -0.443 0.000 2.046 24 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 24 Q C 2.115 177.887 176.000 -0.379 0.000 0.975 24 Q CA 1.291 56.468 55.803 -1.044 0.000 0.836 24 Q CB -0.013 28.204 28.738 -0.867 0.000 0.896 24 Q HN 0.472 nan 8.270 nan 0.000 0.428 25 L N -0.696 120.454 121.223 -0.122 0.000 2.046 25 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 25 L C 2.510 179.508 176.870 0.213 0.000 1.077 25 L CA 1.624 56.477 54.840 0.021 0.000 0.747 25 L CB -0.617 41.488 42.059 0.078 0.000 0.896 25 L HN 0.433 nan 8.230 nan 0.000 0.432 26 H N -1.430 117.737 119.070 0.162 0.000 2.319 26 H HA -0.239 4.316 4.556 -0.001 0.000 0.299 26 H C 2.439 177.947 175.328 0.302 0.000 1.092 26 H CA 1.761 57.971 56.048 0.270 0.000 1.302 26 H CB 0.212 30.245 29.762 0.451 0.000 1.373 26 H HN 0.362 nan 8.280 nan 0.000 0.497 27 H N -0.445 118.720 119.070 0.158 0.000 2.317 27 H HA -0.071 4.484 4.556 -0.001 0.000 0.304 27 H C 2.376 177.736 175.328 0.055 0.000 1.067 27 H CA 1.595 57.649 56.048 0.010 0.000 1.352 27 H CB 0.114 29.706 29.762 -0.285 0.000 1.398 27 H HN 0.432 nan 8.280 nan 0.000 0.510 28 S N -0.397 115.264 115.700 -0.065 0.000 2.501 28 S HA 0.070 4.539 4.470 -0.001 0.000 0.220 28 S C 1.570 176.093 174.600 -0.129 0.000 0.997 28 S CA 0.010 58.130 58.200 -0.134 0.000 0.919 28 S CB 0.347 63.535 63.200 -0.020 0.000 0.778 28 S HN 0.228 nan 8.310 nan 0.000 0.523 29 K N 0.629 120.963 120.400 -0.109 0.000 2.312 29 K HA 0.277 4.597 4.320 -0.001 0.000 0.206 29 K C 1.952 178.428 176.600 -0.206 0.000 1.121 29 K CA 0.694 56.870 56.287 -0.185 0.000 0.923 29 K CB -0.848 31.487 32.500 -0.274 0.000 1.162 29 K HN 0.428 nan 8.250 nan 0.000 0.478 30 H N 0.396 119.409 119.070 -0.094 0.000 2.307 30 H HA -0.055 4.500 4.556 -0.001 0.000 0.303 30 H C 2.161 177.441 175.328 -0.081 0.000 1.073 30 H CA 1.603 57.560 56.048 -0.151 0.000 1.338 30 H CB -0.139 29.411 29.762 -0.353 0.000 1.389 30 H HN 0.406 nan 8.280 nan 0.000 0.503 31 H N 0.489 119.498 119.070 -0.101 0.000 2.357 31 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 31 H C 2.278 177.581 175.328 -0.041 0.000 1.082 31 H CA 0.765 56.772 56.048 -0.070 0.000 1.342 31 H CB 0.285 30.096 29.762 0.082 0.000 1.389 31 H HN 0.319 nan 8.280 nan 0.000 0.511 32 A N 1.160 123.941 122.820 -0.065 0.000 1.917 32 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 32 A C 2.566 180.108 177.584 -0.069 0.000 1.182 32 A CA 1.718 53.667 52.037 -0.146 0.000 0.633 32 A CB -1.125 17.777 19.000 -0.164 0.000 0.819 32 A HN 0.613 nan 8.150 nan 0.000 0.448 33 A N 0.070 122.871 122.820 -0.032 0.000 1.930 33 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 33 A C 1.872 179.478 177.584 0.036 0.000 1.175 33 A CA 1.677 53.712 52.037 -0.003 0.000 0.627 33 A CB -0.841 18.159 19.000 -0.001 0.000 0.815 33 A HN 0.736 nan 8.150 nan 0.000 0.443 34 N N -0.211 118.532 118.700 0.071 0.000 2.120 34 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 34 N C 1.543 177.063 175.510 0.016 0.000 1.024 34 N CA 1.365 54.462 53.050 0.077 0.000 0.852 34 N CB -0.234 38.342 38.487 0.149 0.000 1.003 34 N HN 0.262 nan 8.380 nan 0.000 0.424 35 V N 1.795 121.684 119.914 -0.041 0.000 2.295 35 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 35 V C 1.795 177.833 176.094 -0.094 0.000 1.049 35 V CA 1.523 63.709 62.300 -0.189 0.000 1.024 35 V CB -0.573 31.082 31.823 -0.280 0.000 0.648 35 V HN 0.367 nan 8.190 nan 0.000 0.447 36 N N 0.875 119.542 118.700 -0.055 0.000 2.084 36 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 36 N C 1.663 177.177 175.510 0.007 0.000 1.030 36 N CA 1.511 54.547 53.050 -0.023 0.000 0.849 36 N CB -0.680 37.794 38.487 -0.023 0.000 1.012 36 N HN 0.462 nan 8.380 nan 0.000 0.423 37 N N 0.973 119.687 118.700 0.024 0.000 2.166 37 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 37 N C 1.798 177.339 175.510 0.051 0.000 1.019 37 N CA 0.340 53.422 53.050 0.054 0.000 0.856 37 N CB -0.419 38.125 38.487 0.095 0.000 0.993 37 N HN 0.198 nan 8.380 nan 0.000 0.426 38 L N 1.653 122.888 121.223 0.019 0.000 2.046 38 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 38 L C 1.575 178.474 176.870 0.048 0.000 1.077 38 L CA 1.637 56.477 54.840 0.001 0.000 0.747 38 L CB -0.759 41.231 42.059 -0.114 0.000 0.896 38 L HN 0.030 nan 8.230 nan 0.000 0.432 39 N N -0.423 118.312 118.700 0.059 0.000 2.120 39 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 39 N C 1.884 177.440 175.510 0.077 0.000 1.024 39 N CA 1.743 54.853 53.050 0.099 0.000 0.852 39 N CB -0.449 38.080 38.487 0.069 0.000 1.003 39 N HN 0.307 nan 8.380 nan 0.000 0.424 40 V N 1.019 120.969 119.914 0.060 0.000 2.295 40 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 40 V C 2.217 178.357 176.094 0.076 0.000 1.049 40 V CA 1.815 64.150 62.300 0.058 0.000 1.024 40 V CB -1.002 30.851 31.823 0.049 0.000 0.648 40 V HN 0.334 nan 8.190 nan 0.000 0.447 41 T N -0.465 114.141 114.554 0.086 0.000 2.746 41 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 41 T C 1.821 176.605 174.700 0.141 0.000 1.039 41 T CA 1.678 63.845 62.100 0.111 0.000 1.142 41 T CB -0.259 68.675 68.868 0.111 0.000 0.866 41 T HN 0.571 nan 8.240 nan 0.000 0.444 42 E N 0.601 120.875 120.200 0.122 0.000 2.110 42 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 42 E C 2.310 178.993 176.600 0.138 0.000 0.988 42 E CA 0.878 57.357 56.400 0.132 0.000 0.804 42 E CB -0.079 29.699 29.700 0.131 0.000 0.745 42 E HN 0.584 nan 8.360 nan 0.000 0.458 43 E N 0.828 121.092 120.200 0.106 0.000 2.077 43 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 43 E C 1.808 178.462 176.600 0.090 0.000 0.989 43 E CA 0.964 57.414 56.400 0.084 0.000 0.800 43 E CB 0.247 29.984 29.700 0.061 0.000 0.746 43 E HN -0.041 nan 8.360 nan 0.000 0.452 44 K N -0.082 120.374 120.400 0.095 0.000 2.097 44 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 44 K C 1.965 178.615 176.600 0.083 0.000 1.050 44 K CA 1.055 57.386 56.287 0.073 0.000 0.938 44 K CB -0.646 31.893 32.500 0.065 0.000 0.718 44 K HN 0.348 nan 8.250 nan 0.000 0.442 45 Y N 1.726 122.046 120.300 0.032 0.000 2.242 45 Y HA -0.270 4.279 4.550 -0.002 0.000 0.291 45 Y C 2.775 178.692 175.900 0.027 0.000 1.137 45 Y CA 1.600 59.719 58.100 0.031 0.000 1.181 45 Y CB 0.117 38.599 38.460 0.037 0.000 0.989 45 Y HN 0.092 nan 8.280 nan 0.000 0.527 46 Q N 0.981 120.915 119.800 0.223 0.000 2.135 46 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 46 Q C 1.723 177.764 176.000 0.070 0.000 0.981 46 Q CA 2.298 58.185 55.803 0.142 0.000 0.856 46 Q CB -0.213 28.585 28.738 0.100 0.000 0.902 46 Q HN 0.588 nan 8.270 nan 0.000 0.425 47 E N -0.513 119.713 120.200 0.043 0.000 2.106 47 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 47 E C 1.896 178.481 176.600 -0.024 0.000 0.984 47 E CA 0.900 57.306 56.400 0.010 0.000 0.806 47 E CB -0.237 29.467 29.700 0.008 0.000 0.750 47 E HN 0.493 nan 8.360 nan 0.000 0.458 48 A N 1.259 124.037 122.820 -0.071 0.000 1.898 48 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 48 A C 2.191 179.705 177.584 -0.118 0.000 1.181 48 A CA 0.893 52.846 52.037 -0.140 0.000 0.620 48 A CB -0.585 18.242 19.000 -0.288 0.000 0.819 48 A HN 0.128 nan 8.150 nan 0.000 0.442 49 L N -0.723 120.451 121.223 -0.081 0.000 2.012 49 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 49 L C 3.101 179.974 176.870 0.006 0.000 1.073 49 L CA 1.215 56.054 54.840 -0.002 0.000 0.748 49 L CB -0.456 41.665 42.059 0.102 0.000 0.891 49 L HN 0.448 nan 8.230 nan 0.000 0.431 50 A N -0.293 122.533 122.820 0.010 0.000 1.972 50 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 50 A C 2.182 179.765 177.584 -0.001 0.000 1.169 50 A CA 1.652 53.696 52.037 0.010 0.000 0.635 50 A CB -0.288 18.720 19.000 0.013 0.000 0.810 50 A HN 0.343 nan 8.150 nan 0.000 0.446 51 K N -1.513 118.879 120.400 -0.013 0.000 2.426 51 K HA 0.238 4.557 4.320 -0.001 0.000 0.193 51 K C 0.989 177.577 176.600 -0.020 0.000 1.028 51 K CA 0.468 56.745 56.287 -0.017 0.000 1.047 51 K CB 0.016 32.502 32.500 -0.024 0.000 0.821 51 K HN 0.605 nan 8.250 nan 0.000 0.513 52 G N 2.595 111.381 108.800 -0.023 0.000 2.225 52 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.267 52 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.267 52 G C -0.511 174.368 174.900 -0.035 0.000 1.024 52 G CA 0.414 45.502 45.100 -0.022 0.000 0.784 52 G HN 0.371 nan 8.290 nan 0.000 0.507 53 D N 0.288 120.654 120.400 -0.058 0.000 2.453 53 D HA 0.421 5.061 4.640 -0.001 0.000 0.223 53 D C 1.581 177.828 176.300 -0.087 0.000 1.183 53 D CA -0.189 53.773 54.000 -0.065 0.000 0.933 53 D CB 0.762 41.521 40.800 -0.068 0.000 1.038 53 D HN 0.033 nan 8.370 nan 0.000 0.513 54 V N 3.079 122.959 119.914 -0.058 0.000 2.427 54 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 54 V C 2.437 178.499 176.094 -0.052 0.000 1.051 54 V CA 1.615 63.883 62.300 -0.053 0.000 1.048 54 V CB -0.572 31.238 31.823 -0.020 0.000 0.666 54 V HN 0.523 nan 8.190 nan 0.000 0.456 55 T N 0.655 115.184 114.554 -0.041 0.000 2.684 55 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 55 T C 2.081 176.753 174.700 -0.048 0.000 1.036 55 T CA 1.834 63.914 62.100 -0.032 0.000 1.148 55 T CB -0.401 68.453 68.868 -0.023 0.000 0.863 55 T HN 0.583 nan 8.240 nan 0.000 0.436 56 A N 1.066 123.841 122.820 -0.075 0.000 1.933 56 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 56 A C 2.266 179.755 177.584 -0.157 0.000 1.175 56 A CA 1.563 53.543 52.037 -0.095 0.000 0.628 56 A CB -0.636 18.304 19.000 -0.100 0.000 0.814 56 A HN 0.553 nan 8.150 nan 0.000 0.444 57 Q N -0.560 119.086 119.800 -0.257 0.000 2.061 57 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 57 Q C 2.007 177.976 176.000 -0.052 0.000 0.984 57 Q CA 1.741 57.293 55.803 -0.419 0.000 0.846 57 Q CB -0.314 28.168 28.738 -0.427 0.000 0.902 57 Q HN 0.743 nan 8.270 nan 0.000 0.421 58 I N 0.238 120.801 120.570 -0.012 0.000 2.315 58 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 58 I C 2.249 178.396 176.117 0.051 0.000 1.117 58 I CA 0.744 62.073 61.300 0.049 0.000 1.404 58 I CB -0.256 37.763 38.000 0.031 0.000 1.071 58 I HN 0.154 nan 8.210 nan 0.000 0.419 59 A N 0.491 123.323 122.820 0.021 0.000 2.067 59 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 59 A C 2.160 179.776 177.584 0.052 0.000 1.158 59 A CA 1.123 53.176 52.037 0.027 0.000 0.661 59 A CB -0.578 18.426 19.000 0.008 0.000 0.801 59 A HN 0.418 nan 8.150 nan 0.000 0.452 60 L N -0.875 120.394 121.223 0.075 0.000 2.492 60 L HA -0.083 4.257 4.340 -0.001 0.000 0.223 60 L C 2.507 179.478 176.870 0.168 0.000 1.132 60 L CA 0.311 55.229 54.840 0.130 0.000 0.850 60 L CB -0.310 41.859 42.059 0.183 0.000 0.966 60 L HN 0.454 nan 8.230 nan 0.000 0.454 61 Q N 0.345 120.241 119.800 0.161 0.000 2.096 61 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 61 Q C -0.413 175.659 176.000 0.120 0.000 0.982 61 Q CA 1.585 57.476 55.803 0.146 0.000 0.850 61 Q CB -1.037 27.775 28.738 0.122 0.000 0.901 61 Q HN 0.441 nan 8.270 nan 0.000 0.422 62 P HA -0.141 nan 4.420 nan 0.000 0.216 62 P C 0.832 178.224 177.300 0.154 0.000 1.153 62 P CA 1.785 64.950 63.100 0.109 0.000 0.848 62 P CB -0.073 31.665 31.700 0.064 0.000 0.787 63 A N -0.329 122.575 122.820 0.140 0.000 1.969 63 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 63 A C 2.117 179.814 177.584 0.189 0.000 1.169 63 A CA 1.008 53.154 52.037 0.181 0.000 0.635 63 A CB -1.545 17.537 19.000 0.137 0.000 0.810 63 A HN 0.121 nan 8.150 nan 0.000 0.445 64 L N -0.117 121.192 121.223 0.142 0.000 2.027 64 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 64 L C 2.283 179.204 176.870 0.085 0.000 1.074 64 L CA 2.634 57.530 54.840 0.092 0.000 0.745 64 L CB -0.859 41.233 42.059 0.055 0.000 0.898 64 L HN 0.537 nan 8.230 nan 0.000 0.433 65 K N -0.866 119.600 120.400 0.110 0.000 2.057 65 K HA -0.267 4.052 4.320 -0.001 0.000 0.207 65 K C 2.213 178.900 176.600 0.145 0.000 1.049 65 K CA 1.842 58.189 56.287 0.100 0.000 0.931 65 K CB -0.425 32.143 32.500 0.114 0.000 0.714 65 K HN 0.236 nan 8.250 nan 0.000 0.440 66 F N 1.551 121.547 119.950 0.075 0.000 2.084 66 F HA -0.178 4.348 4.527 -0.001 0.000 0.296 66 F C 1.896 177.753 175.800 0.095 0.000 1.111 66 F CA 1.585 59.653 58.000 0.113 0.000 1.224 66 F CB -0.056 39.026 39.000 0.137 0.000 0.991 66 F HN 0.132 nan 8.300 nan 0.000 0.471 67 N N 0.180 118.938 118.700 0.097 0.000 2.290 67 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 67 N C 2.031 177.525 175.510 -0.027 0.000 1.016 67 N CA 1.064 54.108 53.050 -0.010 0.000 0.871 67 N CB -0.760 37.791 38.487 0.106 0.000 0.987 67 N HN 0.437 nan 8.380 nan 0.000 0.431 68 G N 0.736 109.526 108.800 -0.016 0.000 2.421 68 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 68 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 68 G C 1.574 176.432 174.900 -0.070 0.000 1.171 68 G CA 1.101 46.173 45.100 -0.046 0.000 0.775 68 G HN 0.380 nan 8.290 nan 0.000 0.543 69 G N 0.802 109.546 108.800 -0.093 0.000 2.440 69 G HA2 0.036 3.996 3.960 -0.001 0.000 0.218 69 G HA3 0.036 3.996 3.960 -0.001 0.000 0.218 69 G C 1.785 176.536 174.900 -0.248 0.000 1.154 69 G CA 1.384 46.388 45.100 -0.161 0.000 0.767 69 G HN 0.604 nan 8.290 nan 0.000 0.552 70 G N -0.285 108.363 108.800 -0.254 0.000 2.432 70 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.219 70 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.219 70 G C 1.621 176.447 174.900 -0.123 0.000 1.135 70 G CA 1.344 46.274 45.100 -0.283 0.000 0.767 70 G HN 0.542 nan 8.290 nan 0.000 0.550 71 H N 0.773 119.779 119.070 -0.106 0.000 2.357 71 H HA 0.098 4.654 4.556 -0.001 0.000 0.301 71 H C 2.463 177.742 175.328 -0.083 0.000 1.082 71 H CA 1.250 57.312 56.048 0.023 0.000 1.342 71 H CB -0.266 29.525 29.762 0.048 0.000 1.389 71 H HN 0.332 nan 8.280 nan 0.000 0.511 72 I N 0.251 120.667 120.570 -0.257 0.000 2.142 72 I HA -0.314 3.856 4.170 -0.001 0.000 0.240 72 I C 2.038 177.937 176.117 -0.363 0.000 1.078 72 I CA 1.465 62.569 61.300 -0.328 0.000 1.343 72 I CB -0.275 37.559 38.000 -0.276 0.000 1.046 72 I HN 0.306 nan 8.210 nan 0.000 0.405 73 N N 0.009 118.413 118.700 -0.492 0.000 2.135 73 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 73 N C 1.847 176.958 175.510 -0.664 0.000 1.027 73 N CA 1.494 54.102 53.050 -0.736 0.000 0.849 73 N CB -0.703 36.932 38.487 -1.420 0.000 1.002 73 N HN 0.493 nan 8.380 nan 0.000 0.425 74 H N 0.160 118.899 119.070 -0.552 0.000 2.387 74 H HA 0.088 4.643 4.556 -0.001 0.000 0.299 74 H C 2.096 176.920 175.328 -0.840 0.000 1.090 74 H CA 1.445 57.018 56.048 -0.792 0.000 1.332 74 H CB 0.132 29.233 29.762 -1.102 0.000 1.386 74 H HN 0.116 nan 8.280 nan 0.000 0.516 75 S N 0.199 115.716 115.700 -0.305 0.000 2.370 75 S HA -0.145 4.324 4.470 -0.001 0.000 0.226 75 S C 2.159 176.757 174.600 -0.003 0.000 1.033 75 S CA 1.198 59.417 58.200 0.031 0.000 1.011 75 S CB -0.164 63.046 63.200 0.017 0.000 0.852 75 S HN 0.288 nan 8.310 nan 0.000 0.457 76 I N 0.323 120.861 120.570 -0.054 0.000 2.202 76 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 76 I C 2.122 178.307 176.117 0.112 0.000 1.091 76 I CA 1.064 62.398 61.300 0.058 0.000 1.368 76 I CB -0.354 37.718 38.000 0.119 0.000 1.058 76 I HN 0.193 nan 8.210 nan 0.000 0.410 77 F N 1.083 120.939 119.950 -0.157 0.000 2.120 77 F HA -0.258 4.268 4.527 -0.001 0.000 0.300 77 F C 2.071 177.882 175.800 0.020 0.000 1.095 77 F CA 1.452 59.377 58.000 -0.125 0.000 1.249 77 F CB -0.727 38.144 39.000 -0.216 0.000 0.995 77 F HN 0.069 nan 8.300 nan 0.000 0.480 78 W N 0.012 121.407 121.300 0.158 0.000 2.363 78 W HA -0.199 4.460 4.660 -0.001 0.000 0.296 78 W C 2.649 179.212 176.519 0.074 0.000 1.212 78 W CA 1.213 58.597 57.345 0.066 0.000 1.260 78 W CB -1.165 28.342 29.460 0.080 0.000 1.131 78 W HN 0.090 nan 8.180 nan 0.000 0.530 79 T N -2.681 112.032 114.554 0.264 0.000 3.035 79 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 79 T C 1.081 175.848 174.700 0.111 0.000 1.109 79 T CA 1.188 63.396 62.100 0.180 0.000 1.119 79 T CB -0.700 68.251 68.868 0.138 0.000 0.900 79 T HN 0.253 nan 8.240 nan 0.000 0.503 80 N N 0.352 119.083 118.700 0.052 0.000 2.461 80 N HA 0.267 5.006 4.740 -0.001 0.000 0.188 80 N C -0.249 175.176 175.510 -0.142 0.000 1.134 80 N CA -0.021 53.002 53.050 -0.045 0.000 0.878 80 N CB 0.023 38.489 38.487 -0.035 0.000 0.972 80 N HN 0.423 nan 8.380 nan 0.000 0.456 81 L N -0.720 120.454 121.223 -0.082 0.000 2.319 81 L HA 0.589 4.928 4.340 -0.001 0.000 0.267 81 L C -0.256 176.544 176.870 -0.116 0.000 1.011 81 L CA -0.767 53.974 54.840 -0.165 0.000 0.818 81 L CB 2.037 43.953 42.059 -0.238 0.000 1.316 81 L HN -0.214 nan 8.230 nan 0.000 0.432 82 S N 0.123 115.681 115.700 -0.237 0.000 2.543 82 S HA 0.450 4.920 4.470 -0.001 0.000 0.274 82 S C -2.446 172.014 174.600 -0.233 0.000 1.149 82 S CA -0.859 57.203 58.200 -0.230 0.000 0.866 82 S CB 2.005 65.180 63.200 -0.042 0.000 1.111 82 S HN 0.403 nan 8.310 nan 0.000 0.457 83 P HA 0.050 nan 4.420 nan 0.000 0.223 83 P C 0.176 177.459 177.300 -0.028 0.000 1.151 83 P CA 0.862 63.897 63.100 -0.108 0.000 0.787 83 P CB -0.142 31.512 31.700 -0.077 0.000 0.788 84 N N -0.145 118.545 118.700 -0.018 0.000 2.320 84 N HA 0.165 4.904 4.740 -0.001 0.000 0.237 84 N C 1.000 176.527 175.510 0.028 0.000 1.129 84 N CA 0.114 53.175 53.050 0.017 0.000 0.854 84 N CB 0.140 38.645 38.487 0.030 0.000 1.083 84 N HN 0.135 nan 8.380 nan 0.000 0.504 85 G N -1.223 107.582 108.800 0.009 0.000 2.782 85 G HA2 0.683 4.642 3.960 -0.001 0.000 0.201 85 G HA3 0.683 4.642 3.960 -0.001 0.000 0.201 85 G C 0.263 175.208 174.900 0.074 0.000 1.374 85 G CA -0.076 45.044 45.100 0.033 0.000 1.039 85 G HN 0.356 nan 8.290 nan 0.000 0.576 86 G N -2.805 106.071 108.800 0.126 0.000 2.631 86 G HA2 0.506 4.466 3.960 -0.001 0.000 0.504 86 G HA3 0.506 4.466 3.960 -0.001 0.000 0.504 86 G C 0.836 175.917 174.900 0.301 0.000 1.306 86 G CA 0.440 45.652 45.100 0.187 0.000 0.897 86 G HN 2.724 nan 8.290 nan 0.000 0.520 87 G N -0.814 108.120 108.800 0.223 0.000 2.569 87 G HA2 0.169 4.128 3.960 -0.001 0.000 0.259 87 G HA3 0.169 4.128 3.960 -0.001 0.000 0.259 87 G C -0.099 174.780 174.900 -0.035 0.000 1.263 87 G CA 1.084 46.240 45.100 0.093 0.000 0.928 87 G HN 1.655 nan 8.290 nan 0.000 0.572 88 E N 1.072 121.027 120.200 -0.409 0.000 2.312 88 E HA 0.544 4.894 4.350 -0.001 0.000 0.267 88 E C -2.359 173.686 176.600 -0.925 0.000 0.894 88 E CA -1.685 54.059 56.400 -1.093 0.000 0.773 88 E CB 2.694 31.687 29.700 -1.178 0.000 1.241 88 E HN 0.471 nan 8.360 nan 0.000 0.432 89 P HA 0.223 nan 4.420 nan 0.000 0.275 89 P C -0.671 176.381 177.300 -0.414 0.000 1.266 89 P CA -0.414 62.314 63.100 -0.620 0.000 0.793 89 P CB 0.917 32.239 31.700 -0.630 0.000 1.074 90 K N -1.365 118.900 120.400 -0.224 0.000 2.213 90 K HA 0.599 4.919 4.320 -0.001 0.000 0.254 90 K C 0.581 177.113 176.600 -0.113 0.000 1.062 90 K CA -0.064 56.123 56.287 -0.168 0.000 0.884 90 K CB 0.545 32.975 32.500 -0.116 0.000 1.437 90 K HN 0.834 nan 8.250 nan 0.000 0.464 91 G N 1.071 109.823 108.800 -0.079 0.000 2.574 91 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.282 91 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.282 91 G C 0.786 175.655 174.900 -0.050 0.000 1.257 91 G CA 0.780 45.855 45.100 -0.043 0.000 0.956 91 G HN 0.594 nan 8.290 nan 0.000 0.560 92 E N -0.480 119.719 120.200 -0.002 0.000 2.118 92 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 92 E C 2.661 179.184 176.600 -0.127 0.000 0.992 92 E CA 1.396 57.813 56.400 0.029 0.000 0.804 92 E CB -0.099 29.711 29.700 0.183 0.000 0.741 92 E HN 0.396 nan 8.360 nan 0.000 0.458 93 L N 1.095 122.165 121.223 -0.255 0.000 2.056 93 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 93 L C 2.217 178.877 176.870 -0.351 0.000 1.078 93 L CA 1.243 55.734 54.840 -0.581 0.000 0.749 93 L CB -0.383 41.425 42.059 -0.419 0.000 0.901 93 L HN 0.103 nan 8.230 nan 0.000 0.433 94 L N -0.503 120.572 121.223 -0.247 0.000 2.093 94 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 94 L C 2.380 179.167 176.870 -0.138 0.000 1.085 94 L CA 1.641 56.347 54.840 -0.223 0.000 0.755 94 L CB -0.759 41.160 42.059 -0.233 0.000 0.904 94 L HN 0.304 nan 8.230 nan 0.000 0.435 95 E N 0.081 120.213 120.200 -0.113 0.000 2.150 95 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 95 E C 2.197 178.769 176.600 -0.048 0.000 0.985 95 E CA 1.193 57.558 56.400 -0.059 0.000 0.814 95 E CB -0.422 29.259 29.700 -0.030 0.000 0.752 95 E HN 0.647 nan 8.360 nan 0.000 0.466 96 A N 1.272 124.041 122.820 -0.084 0.000 1.898 96 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 96 A C 2.309 179.870 177.584 -0.039 0.000 1.181 96 A CA 0.914 52.924 52.037 -0.045 0.000 0.620 96 A CB -0.582 18.355 19.000 -0.104 0.000 0.819 96 A HN 0.148 nan 8.150 nan 0.000 0.442 97 I N -0.529 120.009 120.570 -0.053 0.000 2.286 97 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 97 I C 2.404 178.593 176.117 0.120 0.000 1.115 97 I CA 1.537 62.886 61.300 0.083 0.000 1.392 97 I CB -0.203 37.768 38.000 -0.048 0.000 1.065 97 I HN 0.286 nan 8.210 nan 0.000 0.418 98 K N 0.199 120.624 120.400 0.042 0.000 2.097 98 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 98 K C 2.272 178.872 176.600 0.001 0.000 1.050 98 K CA 0.964 57.276 56.287 0.042 0.000 0.938 98 K CB -0.182 32.326 32.500 0.014 0.000 0.718 98 K HN 0.200 nan 8.250 nan 0.000 0.442 99 R N 1.099 121.581 120.500 -0.029 0.000 2.073 99 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 99 R C 1.120 177.339 176.300 -0.136 0.000 1.134 99 R CA 1.932 58.000 56.100 -0.054 0.000 0.952 99 R CB 0.034 30.319 30.300 -0.025 0.000 0.850 99 R HN 0.151 nan 8.270 nan 0.000 0.433 100 D N -1.119 119.127 120.400 -0.256 0.000 2.271 100 D HA -0.042 4.597 4.640 -0.001 0.000 0.206 100 D C 0.986 176.811 176.300 -0.791 0.000 0.967 100 D CA 0.988 54.636 54.000 -0.588 0.000 0.867 100 D CB 0.198 40.511 40.800 -0.811 0.000 0.960 100 D HN 0.276 nan 8.370 nan 0.000 0.509 101 F N -1.058 118.901 119.950 0.016 0.000 2.706 101 F HA 0.337 4.863 4.527 -0.001 0.000 0.313 101 F C 1.883 177.697 175.800 0.023 0.000 1.096 101 F CA 0.090 58.114 58.000 0.041 0.000 1.219 101 F CB 1.276 40.350 39.000 0.124 0.000 1.051 101 F HN 0.027 nan 8.300 nan 0.000 0.568 102 G N 0.724 109.588 108.800 0.106 0.000 2.527 102 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 102 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 102 G C 0.273 175.220 174.900 0.078 0.000 1.177 102 G CA 0.117 45.259 45.100 0.070 0.000 0.695 102 G HN 0.751 nan 8.290 nan 0.000 0.517 103 S N -1.345 114.429 115.700 0.122 0.000 2.587 103 S HA 0.633 5.102 4.470 -0.001 0.000 0.269 103 S C 0.282 174.980 174.600 0.163 0.000 1.154 103 S CA 0.392 58.657 58.200 0.110 0.000 0.824 103 S CB 1.112 64.351 63.200 0.065 0.000 1.118 103 S HN 1.262 nan 8.310 nan 0.000 0.462 104 F N 1.670 121.620 119.950 0.000 0.000 2.134 104 F HA -0.006 4.520 4.527 -0.001 0.000 0.299 104 F C 1.710 177.510 175.800 0.001 0.000 1.097 104 F CA 2.187 60.187 58.000 0.000 0.000 1.264 104 F CB -0.408 38.524 39.000 -0.113 0.000 1.001 104 F HN 0.695 nan 8.300 nan 0.000 0.479 105 D N 0.204 120.559 120.400 -0.074 0.000 2.178 105 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 105 D C 2.202 178.349 176.300 -0.254 0.000 0.980 105 D CA 1.137 54.993 54.000 -0.240 0.000 0.842 105 D CB -0.230 40.509 40.800 -0.102 0.000 0.948 105 D HN 0.335 nan 8.370 nan 0.000 0.472 106 K N -0.266 120.068 120.400 -0.111 0.000 2.057 106 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 106 K C 2.025 178.545 176.600 -0.132 0.000 1.050 106 K CA 0.575 56.818 56.287 -0.073 0.000 0.935 106 K CB -0.264 32.259 32.500 0.039 0.000 0.715 106 K HN 0.110 nan 8.250 nan 0.000 0.439 107 F N 2.464 122.259 119.950 -0.259 0.000 2.095 107 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 107 F C 1.784 177.285 175.800 -0.498 0.000 1.104 107 F CA 1.644 59.354 58.000 -0.483 0.000 1.232 107 F CB -0.122 38.611 39.000 -0.446 0.000 0.987 107 F HN -0.164 nan 8.300 nan 0.000 0.475 108 K N 0.177 119.914 120.400 -1.106 0.000 2.063 108 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 108 K C 2.145 178.333 176.600 -0.686 0.000 1.048 108 K CA 1.886 57.404 56.287 -1.281 0.000 0.928 108 K CB -0.317 31.312 32.500 -1.451 0.000 0.713 108 K HN 0.436 nan 8.250 nan 0.000 0.442 109 E N 0.589 120.496 120.200 -0.489 0.000 2.077 109 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 109 E C 1.874 178.327 176.600 -0.245 0.000 0.989 109 E CA 1.349 57.576 56.400 -0.288 0.000 0.800 109 E CB 0.118 29.699 29.700 -0.199 0.000 0.746 109 E HN 0.212 nan 8.360 nan 0.000 0.452 110 K N 0.236 120.461 120.400 -0.293 0.000 2.103 110 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 110 K C 2.074 178.536 176.600 -0.230 0.000 1.052 110 K CA 0.524 56.684 56.287 -0.211 0.000 0.945 110 K CB -0.045 32.355 32.500 -0.167 0.000 0.722 110 K HN 0.019 nan 8.250 nan 0.000 0.443 111 L N 1.085 122.078 121.223 -0.383 0.000 2.109 111 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 111 L C 1.846 178.637 176.870 -0.132 0.000 1.086 111 L CA 1.865 56.559 54.840 -0.245 0.000 0.760 111 L CB -0.660 41.197 42.059 -0.337 0.000 0.910 111 L HN 0.079 nan 8.230 nan 0.000 0.437 112 T N 0.066 114.564 114.554 -0.093 0.000 2.684 112 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 112 T C 1.894 176.543 174.700 -0.084 0.000 1.036 112 T CA 1.599 63.667 62.100 -0.053 0.000 1.148 112 T CB -0.574 68.284 68.868 -0.017 0.000 0.863 112 T HN 0.521 nan 8.240 nan 0.000 0.436 113 A N 1.195 123.962 122.820 -0.089 0.000 1.972 113 A HA 0.207 4.526 4.320 -0.001 0.000 0.219 113 A C 2.597 180.150 177.584 -0.051 0.000 1.169 113 A CA 1.738 53.736 52.037 -0.066 0.000 0.635 113 A CB -0.948 18.018 19.000 -0.057 0.000 0.810 113 A HN 0.513 nan 8.150 nan 0.000 0.446 114 A N -0.636 122.155 122.820 -0.048 0.000 1.930 114 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 114 A C 2.412 179.977 177.584 -0.031 0.000 1.175 114 A CA 1.897 53.924 52.037 -0.017 0.000 0.627 114 A CB -0.674 18.334 19.000 0.013 0.000 0.815 114 A HN 0.438 nan 8.150 nan 0.000 0.443 115 S N -0.465 115.194 115.700 -0.069 0.000 2.368 115 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 115 S C 1.812 176.357 174.600 -0.092 0.000 1.029 115 S CA 1.323 59.463 58.200 -0.100 0.000 0.988 115 S CB -0.322 62.779 63.200 -0.164 0.000 0.838 115 S HN 0.317 nan 8.310 nan 0.000 0.462 116 V N 1.573 121.434 119.914 -0.088 0.000 2.626 116 V HA -0.066 4.054 4.120 -0.001 0.000 0.252 116 V C 2.396 178.458 176.094 -0.053 0.000 1.067 116 V CA 1.717 63.969 62.300 -0.080 0.000 1.081 116 V CB -1.110 30.667 31.823 -0.076 0.000 0.686 116 V HN 0.592 nan 8.190 nan 0.000 0.468 117 G N -0.490 108.286 108.800 -0.040 0.000 2.744 117 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.211 117 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.211 117 G C 0.663 175.551 174.900 -0.021 0.000 1.143 117 G CA 0.055 45.140 45.100 -0.025 0.000 0.788 117 G HN 0.367 nan 8.290 nan 0.000 0.534 118 V N 1.432 121.330 119.914 -0.028 0.000 2.485 118 V HA 0.077 4.196 4.120 -0.001 0.000 0.287 118 V C -0.001 176.066 176.094 -0.046 0.000 1.022 118 V CA 0.292 62.574 62.300 -0.030 0.000 1.067 118 V CB 0.742 32.540 31.823 -0.040 0.000 0.967 118 V HN 0.398 nan 8.190 nan 0.000 0.479 119 Q N 4.124 123.897 119.800 -0.044 0.000 2.340 119 Q HA 0.610 4.949 4.340 -0.001 0.000 0.259 119 Q C 0.727 176.677 176.000 -0.084 0.000 0.964 119 Q CA 0.332 56.104 55.803 -0.052 0.000 0.900 119 Q CB 1.725 30.442 28.738 -0.035 0.000 1.228 119 Q HN 1.073 nan 8.270 nan 0.000 0.449 120 G N 1.911 110.643 108.800 -0.113 0.000 2.508 120 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 120 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 120 G C -0.580 174.141 174.900 -0.298 0.000 1.287 120 G CA -0.665 44.324 45.100 -0.186 0.000 0.916 120 G HN 0.523 nan 8.290 nan 0.000 0.574 121 S N 0.365 115.769 115.700 -0.493 0.000 2.585 121 S HA 0.829 5.298 4.470 -0.001 0.000 0.277 121 S C 0.746 174.998 174.600 -0.581 0.000 1.241 121 S CA 0.938 58.585 58.200 -0.921 0.000 1.041 121 S CB 1.163 63.233 63.200 -1.883 0.000 0.987 121 S HN 2.286 nan 8.310 nan 0.000 0.512 122 G N 0.585 109.109 108.800 -0.460 0.000 2.344 122 G HA2 0.408 4.368 3.960 -0.001 0.000 0.282 122 G HA3 0.408 4.368 3.960 -0.001 0.000 0.282 122 G C -2.652 172.262 174.900 0.024 0.000 1.281 122 G CA -0.895 44.256 45.100 0.085 0.000 0.877 122 G HN 0.554 nan 8.290 nan 0.000 0.494 123 W N -0.497 120.817 121.300 0.023 0.000 3.138 123 W HA 0.649 5.309 4.660 -0.001 0.000 0.331 123 W C 0.272 176.675 176.519 -0.193 0.000 1.166 123 W CA -0.088 57.164 57.345 -0.155 0.000 1.212 123 W CB 2.365 31.717 29.460 -0.179 0.000 1.399 123 W HN 0.945 nan 8.180 nan 0.000 0.514 124 G N 0.921 109.640 108.800 -0.136 0.000 2.371 124 G HA2 0.643 4.602 3.960 -0.001 0.000 0.326 124 G HA3 0.643 4.602 3.960 -0.001 0.000 0.326 124 G C -2.079 172.652 174.900 -0.282 0.000 1.127 124 G CA -0.514 44.523 45.100 -0.104 0.000 0.885 124 G HN 0.448 nan 8.290 nan 0.000 0.477 125 W N 0.928 122.304 121.300 0.127 0.000 2.915 125 W HA 0.496 5.155 4.660 -0.001 0.000 0.337 125 W C -0.660 175.962 176.519 0.172 0.000 1.102 125 W CA -0.897 56.532 57.345 0.140 0.000 1.224 125 W CB 2.372 31.898 29.460 0.110 0.000 1.416 125 W HN 0.445 nan 8.180 nan 0.000 0.503 126 L N 3.558 125.080 121.223 0.498 0.000 2.264 126 L HA 0.891 5.231 4.340 -0.001 0.000 0.289 126 L C 0.042 177.194 176.870 0.469 0.000 1.044 126 L CA 0.199 55.331 54.840 0.486 0.000 0.807 126 L CB 0.287 42.661 42.059 0.526 0.000 1.192 126 L HN 0.466 nan 8.230 nan 0.000 0.425 127 G N 3.320 112.360 108.800 0.401 0.000 2.816 127 G HA2 0.518 4.478 3.960 -0.001 0.000 0.288 127 G HA3 0.518 4.478 3.960 -0.001 0.000 0.288 127 G C -1.869 173.263 174.900 0.386 0.000 1.334 127 G CA -0.543 44.749 45.100 0.321 0.000 0.978 127 G HN 0.451 nan 8.290 nan 0.000 0.493 128 F N 1.174 121.228 119.950 0.173 0.000 2.467 128 F HA 0.482 5.008 4.527 -0.001 0.000 0.336 128 F C -0.148 175.710 175.800 0.098 0.000 1.123 128 F CA -1.392 56.709 58.000 0.169 0.000 0.964 128 F CB 1.922 41.010 39.000 0.146 0.000 1.136 128 F HN 0.326 nan 8.300 nan 0.000 0.447 129 N N 5.969 124.377 118.700 -0.487 0.000 2.415 129 N HA 0.117 4.857 4.740 -0.001 0.000 0.246 129 N C 0.615 175.734 175.510 -0.651 0.000 1.078 129 N CA 0.151 52.954 53.050 -0.411 0.000 0.942 129 N CB 0.954 39.271 38.487 -0.284 0.000 1.140 129 N HN 0.766 nan 8.380 nan 0.000 0.501 130 K N 2.298 122.542 120.400 -0.260 0.000 2.097 130 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 130 K C 1.570 178.085 176.600 -0.141 0.000 1.050 130 K CA 1.341 57.580 56.287 -0.080 0.000 0.938 130 K CB 0.194 32.734 32.500 0.068 0.000 0.718 130 K HN 0.694 nan 8.250 nan 0.000 0.442 131 E N 0.898 121.004 120.200 -0.157 0.000 2.051 131 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 131 E C 1.822 178.297 176.600 -0.208 0.000 0.991 131 E CA 0.897 57.214 56.400 -0.139 0.000 0.799 131 E CB -0.049 29.585 29.700 -0.109 0.000 0.748 131 E HN 0.067 nan 8.360 nan 0.000 0.449 132 R N 0.149 120.435 120.500 -0.357 0.000 2.246 132 R HA 0.084 4.423 4.340 -0.001 0.000 0.199 132 R C 1.202 177.157 176.300 -0.576 0.000 0.984 132 R CA 0.797 56.575 56.100 -0.537 0.000 1.015 132 R CB 0.034 29.767 30.300 -0.945 0.000 0.930 132 R HN 0.473 nan 8.270 nan 0.000 0.475 133 G N 2.733 111.232 108.800 -0.503 0.000 2.246 133 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.273 133 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.273 133 G C -0.064 174.684 174.900 -0.253 0.000 1.055 133 G CA 1.070 45.998 45.100 -0.288 0.000 0.851 133 G HN 0.712 nan 8.290 nan 0.000 0.500 134 H N -3.151 115.614 119.070 -0.509 0.000 2.960 134 H HA 0.672 5.227 4.556 -0.001 0.000 0.323 134 H C -0.172 174.996 175.328 -0.266 0.000 1.326 134 H CA -1.517 54.407 56.048 -0.208 0.000 1.124 134 H CB 1.082 30.770 29.762 -0.123 0.000 1.853 134 H HN 0.116 nan 8.280 nan 0.000 0.536 135 L N 0.788 122.162 121.223 0.252 0.000 2.453 135 L HA 0.250 4.589 4.340 -0.001 0.000 0.261 135 L C 0.047 177.071 176.870 0.257 0.000 1.179 135 L CA 0.077 55.105 54.840 0.313 0.000 0.813 135 L CB 0.859 43.148 42.059 0.384 0.000 1.110 135 L HN 0.604 nan 8.230 nan 0.000 0.466 136 Q N 1.669 121.700 119.800 0.387 0.000 2.295 136 Q HA 0.480 4.819 4.340 -0.001 0.000 0.268 136 Q C -1.542 174.697 176.000 0.398 0.000 1.010 136 Q CA -0.489 55.523 55.803 0.349 0.000 0.856 136 Q CB 2.235 31.107 28.738 0.223 0.000 1.349 136 Q HN 0.509 nan 8.270 nan 0.000 0.412 137 I N 2.397 123.200 120.570 0.389 0.000 2.440 137 I HA 0.764 4.933 4.170 -0.001 0.000 0.294 137 I C -0.235 176.021 176.117 0.230 0.000 0.995 137 I CA -0.404 61.071 61.300 0.291 0.000 1.306 137 I CB 1.666 39.783 38.000 0.195 0.000 1.407 137 I HN 0.696 nan 8.210 nan 0.000 0.501 138 A N 4.546 127.513 122.820 0.245 0.000 2.572 138 A HA 0.900 5.220 4.320 -0.001 0.000 0.295 138 A C -1.168 176.570 177.584 0.257 0.000 1.072 138 A CA -0.587 51.577 52.037 0.213 0.000 0.691 138 A CB 1.638 20.748 19.000 0.184 0.000 1.291 138 A HN 0.757 nan 8.150 nan 0.000 0.404 139 A N -0.015 122.928 122.820 0.204 0.000 2.325 139 A HA 0.708 5.028 4.320 -0.001 0.000 0.333 139 A C -0.484 177.245 177.584 0.242 0.000 1.155 139 A CA -0.424 51.744 52.037 0.219 0.000 0.814 139 A CB 0.698 19.773 19.000 0.125 0.000 1.206 139 A HN 1.294 nan 8.150 nan 0.000 0.482 140 C N 2.539 122.027 119.300 0.313 0.000 2.498 140 C HA 0.743 5.202 4.460 -0.001 0.000 0.316 140 C C -2.487 172.661 174.990 0.264 0.000 1.209 140 C CA -0.920 58.265 59.018 0.277 0.000 1.518 140 C CB 1.730 29.670 27.740 0.335 0.000 2.147 140 C HN 0.757 nan 8.230 nan 0.000 0.483 141 P HA 0.275 nan 4.420 nan 0.000 0.281 141 P C -0.053 177.402 177.300 0.259 0.000 1.249 141 P CA 0.411 63.609 63.100 0.163 0.000 0.810 141 P CB 0.725 32.486 31.700 0.101 0.000 1.008 142 N N 1.200 120.041 118.700 0.235 0.000 1.241 142 N HA -0.224 4.515 4.740 -0.001 0.000 0.135 142 N C 0.690 176.698 175.510 0.830 0.000 0.723 142 N CA 1.096 54.434 53.050 0.480 0.000 0.950 142 N CB -1.368 37.392 38.487 0.455 0.000 1.215 142 N HN 0.577 nan 8.380 nan 0.000 0.520 143 Q N 1.547 121.709 119.800 0.602 0.000 2.172 143 Q HA 0.210 4.550 4.340 -0.001 0.000 0.217 143 Q C -0.959 175.097 176.000 0.094 0.000 0.832 143 Q CA -0.007 55.957 55.803 0.269 0.000 1.010 143 Q CB -0.104 28.554 28.738 -0.134 0.000 1.133 143 Q HN 0.414 nan 8.270 nan 0.000 0.489 144 D N 3.871 124.375 120.400 0.174 0.000 2.451 144 D HA 0.034 4.674 4.640 -0.001 0.000 0.254 144 D C -2.119 174.157 176.300 -0.040 0.000 1.204 144 D CA -0.753 53.289 54.000 0.071 0.000 0.896 144 D CB 0.693 41.555 40.800 0.103 0.000 1.136 144 D HN 0.106 nan 8.370 nan 0.000 0.499 145 P HA 0.033 nan 4.420 nan 0.000 0.278 145 P C 0.752 177.857 177.300 -0.324 0.000 1.238 145 P CA -0.682 62.249 63.100 -0.282 0.000 0.794 145 P CB 1.319 32.856 31.700 -0.272 0.000 0.955 146 L N 2.750 123.610 121.223 -0.604 0.000 1.970 146 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 146 L C 2.743 179.395 176.870 -0.362 0.000 1.071 146 L CA 2.130 56.603 54.840 -0.611 0.000 0.751 146 L CB -1.199 40.152 42.059 -1.179 0.000 0.889 146 L HN 0.462 nan 8.230 nan 0.000 0.432 147 Q N -1.226 118.363 119.800 -0.352 0.000 2.079 147 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 147 Q C 1.992 177.901 176.000 -0.151 0.000 0.974 147 Q CA 1.471 57.148 55.803 -0.211 0.000 0.840 147 Q CB -0.442 28.183 28.738 -0.190 0.000 0.898 147 Q HN 0.618 nan 8.270 nan 0.000 0.430 148 G N -0.459 108.248 108.800 -0.155 0.000 2.471 148 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 148 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 148 G C 1.344 176.196 174.900 -0.081 0.000 1.125 148 G CA 1.356 46.393 45.100 -0.105 0.000 0.775 148 G HN 0.557 nan 8.290 nan 0.000 0.548 149 T N -3.509 110.990 114.554 -0.092 0.000 2.990 149 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 149 T C 1.949 176.621 174.700 -0.047 0.000 1.041 149 T CA 1.429 63.497 62.100 -0.054 0.000 1.010 149 T CB 0.324 69.172 68.868 -0.034 0.000 1.003 149 T HN 0.285 nan 8.240 nan 0.000 0.499 150 T N -3.129 111.384 114.554 -0.069 0.000 2.969 150 T HA 0.516 4.865 4.350 -0.001 0.000 0.258 150 T C 1.969 176.640 174.700 -0.050 0.000 0.962 150 T CA 0.849 62.921 62.100 -0.048 0.000 0.903 150 T CB 0.036 68.878 68.868 -0.044 0.000 1.177 150 T HN 0.884 nan 8.240 nan 0.000 0.511 151 G N 1.785 110.545 108.800 -0.067 0.000 2.234 151 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 151 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 151 G C 0.004 174.871 174.900 -0.054 0.000 0.987 151 G CA 0.270 45.337 45.100 -0.056 0.000 0.625 151 G HN 0.670 nan 8.290 nan 0.000 0.532 152 L N 1.684 122.869 121.223 -0.063 0.000 2.439 152 L HA 0.374 4.713 4.340 -0.001 0.000 0.269 152 L C 0.855 177.694 176.870 -0.051 0.000 1.179 152 L CA -0.860 53.960 54.840 -0.035 0.000 0.828 152 L CB 0.479 42.529 42.059 -0.015 0.000 1.106 152 L HN -0.004 nan 8.230 nan 0.000 0.467 153 I N 4.210 124.804 120.570 0.041 0.000 2.352 153 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 153 I C -1.937 174.193 176.117 0.022 0.000 1.036 153 I CA -2.692 58.624 61.300 0.028 0.000 1.336 153 I CB 0.542 38.608 38.000 0.111 0.000 1.407 153 I HN 0.298 nan 8.210 nan 0.000 0.497 154 P HA 0.244 nan 4.420 nan 0.000 0.276 154 P C 0.184 177.568 177.300 0.139 0.000 1.230 154 P CA -0.169 62.873 63.100 -0.095 0.000 0.776 154 P CB 1.754 33.142 31.700 -0.521 0.000 0.888 155 L N 2.083 123.486 121.223 0.301 0.000 2.515 155 L HA 0.308 4.647 4.340 -0.001 0.000 0.202 155 L C 0.676 177.737 176.870 0.317 0.000 1.056 155 L CA 0.334 55.355 54.840 0.301 0.000 0.847 155 L CB 0.048 42.309 42.059 0.337 0.000 1.131 155 L HN 0.264 nan 8.230 nan 0.000 0.484 156 L N 0.375 121.837 121.223 0.398 0.000 2.470 156 L HA 0.775 5.115 4.340 -0.001 0.000 0.268 156 L C -0.630 176.371 176.870 0.219 0.000 0.964 156 L CA -0.259 54.736 54.840 0.258 0.000 0.839 156 L CB 1.720 43.875 42.059 0.160 0.000 1.276 156 L HN -0.055 nan 8.230 nan 0.000 0.403 157 G N 5.482 114.234 108.800 -0.081 0.000 2.452 157 G HA2 0.672 4.631 3.960 -0.001 0.000 0.324 157 G HA3 0.672 4.631 3.960 -0.001 0.000 0.324 157 G C -1.291 173.434 174.900 -0.292 0.000 1.214 157 G CA -0.469 44.129 45.100 -0.837 0.000 0.947 157 G HN 0.440 nan 8.290 nan 0.000 0.478 158 I N 2.254 122.568 120.570 -0.427 0.000 2.411 158 I HA 0.197 4.367 4.170 -0.001 0.000 0.284 158 I C -0.809 174.913 176.117 -0.659 0.000 1.012 158 I CA -0.898 60.180 61.300 -0.369 0.000 1.119 158 I CB 1.500 39.274 38.000 -0.377 0.000 1.261 158 I HN 0.386 nan 8.210 nan 0.000 0.448 159 D N 6.152 125.808 120.400 -1.239 0.000 2.371 159 D HA 0.147 4.786 4.640 -0.001 0.000 0.256 159 D C 0.753 176.657 176.300 -0.661 0.000 1.193 159 D CA 0.084 53.046 54.000 -1.731 0.000 0.881 159 D CB 1.292 40.858 40.800 -2.058 0.000 1.143 159 D HN 0.391 nan 8.370 nan 0.000 0.473 160 V N 1.562 121.165 119.914 -0.519 0.000 3.085 160 V HA 0.365 4.484 4.120 -0.001 0.000 0.345 160 V C 0.208 176.260 176.094 -0.071 0.000 1.397 160 V CA -1.041 61.194 62.300 -0.109 0.000 1.165 160 V CB -1.116 30.657 31.823 -0.083 0.000 1.153 160 V HN 0.273 nan 8.190 nan 0.000 0.495 161 W N 1.588 122.560 121.300 -0.547 0.000 2.209 161 W HA 0.261 4.920 4.660 -0.000 0.000 0.344 161 W C 1.625 177.740 176.519 -0.674 0.000 1.285 161 W CA 0.376 57.359 57.345 -0.604 0.000 1.267 161 W CB 0.315 29.160 29.460 -1.025 0.000 1.167 161 W HN 0.282 nan 8.180 nan 0.000 0.574 162 E N 0.471 120.408 120.200 -0.438 0.000 2.160 162 E HA -0.285 4.064 4.350 -0.001 0.000 0.195 162 E C 1.994 178.205 176.600 -0.649 0.000 0.991 162 E CA 1.601 57.553 56.400 -0.746 0.000 0.810 162 E CB -0.258 29.152 29.700 -0.484 0.000 0.742 162 E HN 0.628 nan 8.360 nan 0.000 0.466 163 H N -0.877 117.992 119.070 -0.335 0.000 2.518 163 H HA 0.102 4.658 4.556 -0.001 0.000 0.289 163 H C 1.731 176.751 175.328 -0.514 0.000 1.051 163 H CA 0.839 56.646 56.048 -0.402 0.000 1.280 163 H CB -0.012 29.389 29.762 -0.602 0.000 1.380 163 H HN 0.109 nan 8.280 nan 0.000 0.566 164 A N 0.758 123.257 122.820 -0.534 0.000 2.167 164 A HA -0.034 4.286 4.320 -0.001 0.000 0.214 164 A C 1.368 178.772 177.584 -0.301 0.000 1.151 164 A CA 0.893 52.706 52.037 -0.373 0.000 0.735 164 A CB -0.551 18.274 19.000 -0.291 0.000 0.802 164 A HN 0.775 nan 8.150 nan 0.000 0.467 165 Y N -7.695 112.374 120.300 -0.385 0.000 2.532 165 Y HA 0.316 4.865 4.550 -0.001 0.000 0.282 165 Y C 1.509 177.392 175.900 -0.029 0.000 1.013 165 Y CA -0.413 57.487 58.100 -0.333 0.000 1.159 165 Y CB -0.224 37.714 38.460 -0.870 0.000 1.393 165 Y HN -0.010 nan 8.280 nan 0.000 0.580 166 Y N 1.883 121.962 120.300 -0.369 0.000 2.200 166 Y HA -0.095 4.455 4.550 -0.001 0.000 0.290 166 Y C 2.006 177.868 175.900 -0.064 0.000 1.137 166 Y CA 2.035 60.008 58.100 -0.212 0.000 1.163 166 Y CB -0.136 38.143 38.460 -0.302 0.000 0.988 166 Y HN 0.205 nan 8.280 nan 0.000 0.518 167 L N -0.214 121.050 121.223 0.068 0.000 2.127 167 L HA -0.282 4.058 4.340 -0.001 0.000 0.211 167 L C 2.454 179.277 176.870 -0.080 0.000 1.089 167 L CA 2.015 56.866 54.840 0.019 0.000 0.757 167 L CB -0.369 41.704 42.059 0.023 0.000 0.899 167 L HN 0.347 nan 8.230 nan 0.000 0.434 168 Q N -1.458 118.268 119.800 -0.123 0.000 2.387 168 Q HA -0.060 4.279 4.340 -0.001 0.000 0.208 168 Q C 1.665 177.398 176.000 -0.444 0.000 0.935 168 Q CA 0.569 56.177 55.803 -0.325 0.000 0.891 168 Q CB 0.175 28.641 28.738 -0.454 0.000 1.007 168 Q HN 0.475 nan 8.270 nan 0.000 0.548 169 Y N 0.615 120.903 120.300 -0.020 0.000 2.449 169 Y HA 0.253 4.802 4.550 -0.001 0.000 0.254 169 Y C 0.446 176.263 175.900 -0.139 0.000 1.140 169 Y CA -0.239 57.852 58.100 -0.015 0.000 1.272 169 Y CB 0.625 39.136 38.460 0.085 0.000 1.114 169 Y HN -0.004 nan 8.280 nan 0.000 0.525 170 K N 0.167 120.394 120.400 -0.289 0.000 1.939 170 K HA -0.335 3.984 4.320 -0.001 0.000 0.165 170 K C 0.818 177.061 176.600 -0.595 0.000 1.508 170 K CA 1.414 57.162 56.287 -0.898 0.000 0.525 170 K CB -1.256 30.947 32.500 -0.494 0.000 0.615 170 K HN 0.425 nan 8.250 nan 0.000 0.888 171 N N 1.348 119.891 118.700 -0.262 0.000 2.573 171 N HA -0.060 4.680 4.740 -0.001 0.000 0.187 171 N C 0.414 176.002 175.510 0.131 0.000 1.107 171 N CA 1.024 54.145 53.050 0.118 0.000 0.918 171 N CB -0.015 38.550 38.487 0.130 0.000 0.966 171 N HN 0.202 nan 8.380 nan 0.000 0.448 172 V N 2.144 122.103 119.914 0.074 0.000 2.162 172 V HA 0.165 4.285 4.120 -0.001 0.000 0.255 172 V C 1.802 177.855 176.094 -0.068 0.000 1.304 172 V CA -0.423 61.894 62.300 0.028 0.000 1.198 172 V CB -0.134 31.715 31.823 0.043 0.000 1.333 172 V HN 0.241 nan 8.190 nan 0.000 0.493 173 R N 3.765 124.160 120.500 -0.176 0.000 2.117 173 R HA -0.143 4.196 4.340 -0.001 0.000 0.243 173 R C -0.643 175.471 176.300 -0.311 0.000 1.143 173 R CA 1.802 57.599 56.100 -0.505 0.000 0.968 173 R CB -0.613 29.401 30.300 -0.477 0.000 0.863 173 R HN 0.486 nan 8.270 nan 0.000 0.444 174 P HA -0.092 nan 4.420 nan 0.000 0.220 174 P C 0.197 177.397 177.300 -0.166 0.000 1.148 174 P CA 1.161 64.169 63.100 -0.153 0.000 0.803 174 P CB 0.016 31.663 31.700 -0.088 0.000 0.782 175 D N -1.964 118.339 120.400 -0.161 0.000 2.149 175 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 175 D C 1.785 177.784 176.300 -0.502 0.000 0.972 175 D CA 0.992 54.893 54.000 -0.165 0.000 0.835 175 D CB -0.840 39.985 40.800 0.040 0.000 0.966 175 D HN 0.281 nan 8.370 nan 0.000 0.476 176 Y N 1.203 120.946 120.300 -0.929 0.000 2.181 176 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 176 Y C 2.067 177.621 175.900 -0.576 0.000 1.146 176 Y CA 1.178 58.586 58.100 -1.154 0.000 1.164 176 Y CB -0.139 37.788 38.460 -0.888 0.000 0.982 176 Y HN -0.110 nan 8.280 nan 0.000 0.515 177 L N 0.485 121.359 121.223 -0.582 0.000 2.093 177 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 177 L C 2.390 179.070 176.870 -0.316 0.000 1.085 177 L CA 1.389 55.881 54.840 -0.580 0.000 0.755 177 L CB -0.530 41.327 42.059 -0.338 0.000 0.904 177 L HN 0.221 nan 8.230 nan 0.000 0.435 178 K N 0.399 120.720 120.400 -0.131 0.000 2.057 178 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 178 K C 2.210 178.853 176.600 0.070 0.000 1.049 178 K CA 1.482 57.816 56.287 0.079 0.000 0.931 178 K CB -0.295 32.224 32.500 0.031 0.000 0.714 178 K HN 0.270 nan 8.250 nan 0.000 0.440 179 A N 1.805 124.580 122.820 -0.075 0.000 1.930 179 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 179 A C 2.116 179.633 177.584 -0.112 0.000 1.175 179 A CA 0.925 52.977 52.037 0.024 0.000 0.627 179 A CB -0.505 18.589 19.000 0.156 0.000 0.815 179 A HN 0.281 nan 8.150 nan 0.000 0.443 180 I N -1.596 118.769 120.570 -0.341 0.000 2.614 180 I HA -0.242 3.927 4.170 -0.001 0.000 0.258 180 I C 1.906 177.785 176.117 -0.396 0.000 1.189 180 I CA 0.926 61.969 61.300 -0.429 0.000 1.462 180 I CB -0.105 37.473 38.000 -0.703 0.000 1.092 180 I HN 0.607 nan 8.210 nan 0.000 0.442 181 W N 0.876 122.079 121.300 -0.162 0.000 2.387 181 W HA -0.174 4.485 4.660 -0.001 0.000 0.272 181 W C 2.147 178.629 176.519 -0.061 0.000 1.224 181 W CA 0.473 57.789 57.345 -0.048 0.000 1.210 181 W CB -0.688 28.790 29.460 0.030 0.000 1.125 181 W HN 0.150 nan 8.180 nan 0.000 0.572 182 N N 0.245 118.916 118.700 -0.048 0.000 2.512 182 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 182 N C 1.285 176.668 175.510 -0.212 0.000 1.073 182 N CA 1.642 54.554 53.050 -0.231 0.000 0.911 182 N CB 0.012 37.999 38.487 -0.833 0.000 0.964 182 N HN 0.259 nan 8.380 nan 0.000 0.447 183 V N -2.377 117.425 119.914 -0.185 0.000 3.253 183 V HA 0.316 4.436 4.120 -0.001 0.000 0.320 183 V C 0.334 176.318 176.094 -0.184 0.000 1.442 183 V CA -0.486 61.721 62.300 -0.155 0.000 1.097 183 V CB 0.026 31.767 31.823 -0.138 0.000 1.008 183 V HN -0.168 nan 8.190 nan 0.000 0.463 184 I N 3.028 123.480 120.570 -0.196 0.000 2.618 184 I HA 0.216 4.386 4.170 -0.001 0.000 0.284 184 I C 0.604 176.500 176.117 -0.368 0.000 1.146 184 I CA 0.409 61.476 61.300 -0.388 0.000 1.425 184 I CB 0.162 37.775 38.000 -0.645 0.000 1.383 184 I HN 0.270 nan 8.210 nan 0.000 0.562 185 N N 6.215 124.727 118.700 -0.313 0.000 2.663 185 N HA 0.023 4.763 4.740 -0.001 0.000 0.250 185 N C 0.608 176.048 175.510 -0.117 0.000 1.129 185 N CA -0.136 52.833 53.050 -0.134 0.000 0.995 185 N CB 0.000 38.459 38.487 -0.047 0.000 1.324 185 N HN 0.463 nan 8.380 nan 0.000 0.512 186 W N 1.245 122.589 121.300 0.074 0.000 2.525 186 W HA -0.021 4.639 4.660 -0.001 0.000 0.259 186 W C 2.015 178.569 176.519 0.058 0.000 1.253 186 W CA 0.071 57.461 57.345 0.076 0.000 1.262 186 W CB 0.263 29.753 29.460 0.051 0.000 1.122 186 W HN 0.580 nan 8.180 nan 0.000 0.607 187 E N 0.858 121.196 120.200 0.230 0.000 2.077 187 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 187 E C 2.108 178.790 176.600 0.136 0.000 0.989 187 E CA 1.357 57.853 56.400 0.159 0.000 0.800 187 E CB -0.507 29.261 29.700 0.113 0.000 0.746 187 E HN 0.241 nan 8.360 nan 0.000 0.452 188 N N 0.327 119.093 118.700 0.110 0.000 2.142 188 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 188 N C 1.949 177.534 175.510 0.124 0.000 1.023 188 N CA 1.530 54.639 53.050 0.098 0.000 0.852 188 N CB 0.077 38.608 38.487 0.073 0.000 0.998 188 N HN 0.109 nan 8.380 nan 0.000 0.424 189 V N 1.014 121.012 119.914 0.140 0.000 2.343 189 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 189 V C 2.382 178.629 176.094 0.256 0.000 1.051 189 V CA 1.911 64.332 62.300 0.202 0.000 1.036 189 V CB -0.996 30.968 31.823 0.234 0.000 0.654 189 V HN 0.390 nan 8.190 nan 0.000 0.451 190 T N -0.272 114.436 114.554 0.256 0.000 2.746 190 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 190 T C 1.819 176.638 174.700 0.198 0.000 1.039 190 T CA 1.784 64.020 62.100 0.227 0.000 1.142 190 T CB -0.240 68.734 68.868 0.176 0.000 0.866 190 T HN 0.609 nan 8.240 nan 0.000 0.444 191 E N 0.845 121.130 120.200 0.143 0.000 2.058 191 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 191 E C 2.528 179.177 176.600 0.082 0.000 0.997 191 E CA 1.013 57.470 56.400 0.095 0.000 0.801 191 E CB -0.122 29.623 29.700 0.075 0.000 0.746 191 E HN 0.382 nan 8.360 nan 0.000 0.450 192 R N -0.318 120.247 120.500 0.108 0.000 2.096 192 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 192 R C 2.308 178.648 176.300 0.067 0.000 1.127 192 R CA 1.520 57.672 56.100 0.087 0.000 0.968 192 R CB -0.407 29.966 30.300 0.122 0.000 0.861 192 R HN 0.312 nan 8.270 nan 0.000 0.440 193 Y N 0.831 121.130 120.300 -0.002 0.000 2.163 193 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 193 Y C 2.121 177.924 175.900 -0.161 0.000 1.136 193 Y CA 1.397 59.445 58.100 -0.086 0.000 1.147 193 Y CB 0.067 38.520 38.460 -0.012 0.000 0.987 193 Y HN -0.098 nan 8.280 nan 0.000 0.509 194 M N 0.056 119.589 119.600 -0.112 0.000 2.374 194 M HA -0.057 4.423 4.480 -0.001 0.000 0.264 194 M C 2.165 178.326 176.300 -0.232 0.000 1.067 194 M CA 1.300 56.470 55.300 -0.216 0.000 1.103 194 M CB -1.459 31.123 32.600 -0.031 0.000 1.402 194 M HN 0.509 nan 8.290 nan 0.000 0.444 195 A N -1.396 121.323 122.820 -0.168 0.000 2.208 195 A HA -0.038 4.281 4.320 -0.001 0.000 0.209 195 A C 2.292 179.765 177.584 -0.184 0.000 1.161 195 A CA 0.580 52.538 52.037 -0.132 0.000 0.782 195 A CB -0.706 18.256 19.000 -0.063 0.000 0.816 195 A HN 0.529 nan 8.150 nan 0.000 0.477 196 C N -0.155 118.948 119.300 -0.329 0.000 2.507 196 C HA 0.108 4.568 4.460 -0.001 0.000 0.280 196 C C 1.110 175.761 174.990 -0.564 0.000 1.345 196 C CA 0.260 58.996 59.018 -0.469 0.000 1.736 196 C CB -0.324 26.844 27.740 -0.954 0.000 2.060 196 C HN 0.344 nan 8.230 nan 0.000 0.498 197 K N 2.362 122.361 120.400 -0.667 0.000 3.006 197 K HA 0.139 4.458 4.320 -0.001 0.000 0.262 197 K C 0.219 176.670 176.600 -0.248 0.000 1.289 197 K CA 0.099 56.124 56.287 -0.436 0.000 1.245 197 K CB -0.367 31.839 32.500 -0.491 0.000 1.614 197 K HN 0.583 nan 8.250 nan 0.000 0.322 198 K N 0.000 120.287 120.400 -0.188 0.000 2.780 198 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 198 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 198 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543