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 1y67_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAYTLPQLPY AYDALEPHID ARTMEIHHTK HHQTYVDNAN KALEGTEFAD DATA SEQUENCE LPVEQLIQQL DRVPADKKGA LRNNAGGHAN HSMFWQIMGQ XXXXXXXNQP DATA SEQUENCE SGELLDAINS AFGSFDAFKQ KFEDAAKTRF GSGWAWLVVK DGKLDVVSTA DATA SEQUENCE NQDNPLMGEA IAGVSGTPIL GVDVWEHAYY LNYQNRRPDY LAAFWNVVNW DATA SEQUENCE DEVSKRYAAA K 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 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 A N -0.287 122.430 122.820 -0.172 0.000 1.858 2 A HA 0.298 4.618 4.320 0.001 0.000 0.216 2 A C 0.821 178.268 177.584 -0.229 0.000 1.190 2 A CA 1.575 53.424 52.037 -0.314 0.000 0.617 2 A CB -0.418 18.206 19.000 -0.626 0.000 0.827 2 A HN 0.718 nan 8.150 nan 0.000 0.443 3 Y N -0.939 119.359 120.300 -0.003 0.000 2.509 3 Y HA 0.553 5.104 4.550 0.000 0.000 0.341 3 Y C 0.525 176.378 175.900 -0.078 0.000 1.038 3 Y CA -1.116 56.965 58.100 -0.031 0.000 1.089 3 Y CB 1.336 39.689 38.460 -0.178 0.000 1.241 3 Y HN 0.189 nan 8.280 nan 0.000 0.468 4 T N -0.918 113.715 114.554 0.131 0.000 2.916 4 T HA 0.576 4.927 4.350 0.001 0.000 0.292 4 T C -1.020 173.684 174.700 0.006 0.000 1.055 4 T CA -0.955 61.167 62.100 0.037 0.000 1.009 4 T CB 1.652 70.551 68.868 0.052 0.000 1.118 4 T HN 0.486 nan 8.240 nan 0.000 0.497 5 L N 3.639 124.824 121.223 -0.064 0.000 2.410 5 L HA 0.402 4.743 4.340 0.001 0.000 0.273 5 L C -1.990 174.911 176.870 0.051 0.000 1.144 5 L CA -1.256 53.515 54.840 -0.116 0.000 0.863 5 L CB -0.062 41.857 42.059 -0.234 0.000 1.140 5 L HN 0.545 nan 8.230 nan 0.000 0.463 6 P HA 0.086 nan 4.420 nan 0.000 0.278 6 P C -1.215 176.217 177.300 0.221 0.000 1.238 6 P CA -0.560 62.674 63.100 0.222 0.000 0.794 6 P CB 0.765 32.655 31.700 0.316 0.000 0.955 7 Q N 1.120 120.972 119.800 0.087 0.000 2.392 7 Q HA 0.161 4.502 4.340 0.001 0.000 0.262 7 Q C -0.493 175.388 176.000 -0.199 0.000 1.003 7 Q CA -0.565 55.219 55.803 -0.032 0.000 0.888 7 Q CB 0.366 29.069 28.738 -0.057 0.000 1.260 7 Q HN 0.274 nan 8.270 nan 0.000 0.435 8 L N 5.371 126.296 121.223 -0.497 0.000 2.452 8 L HA 0.150 4.490 4.340 0.001 0.000 0.267 8 L C -1.620 174.878 176.870 -0.621 0.000 1.188 8 L CA -1.244 53.154 54.840 -0.737 0.000 0.821 8 L CB 0.348 41.771 42.059 -1.060 0.000 1.102 8 L HN 0.693 nan 8.230 nan 0.000 0.470 9 P HA 0.054 nan 4.420 nan 0.000 0.245 9 P C -1.593 175.493 177.300 -0.357 0.000 1.212 9 P CA 0.577 63.400 63.100 -0.462 0.000 0.774 9 P CB 0.024 31.569 31.700 -0.259 0.000 0.999 10 Y N -3.873 116.339 120.300 -0.146 0.000 2.689 10 Y HA 0.719 5.270 4.550 0.001 0.000 0.333 10 Y C -0.396 175.372 175.900 -0.220 0.000 1.208 10 Y CA -2.837 55.183 58.100 -0.135 0.000 1.055 10 Y CB 0.025 38.435 38.460 -0.084 0.000 1.304 10 Y HN -0.202 nan 8.280 nan 0.000 0.455 11 A N 0.194 123.048 122.820 0.056 0.000 2.346 11 A HA 0.315 4.636 4.320 0.001 0.000 0.252 11 A C -0.026 177.565 177.584 0.011 0.000 1.089 11 A CA -0.249 51.744 52.037 -0.074 0.000 0.797 11 A CB -0.252 18.740 19.000 -0.013 0.000 1.047 11 A HN 0.817 nan 8.150 nan 0.000 0.494 12 Y N 0.295 120.629 120.300 0.056 0.000 2.315 12 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 12 Y C 1.726 177.668 175.900 0.071 0.000 1.154 12 Y CA 2.028 60.163 58.100 0.058 0.000 1.229 12 Y CB -0.224 38.256 38.460 0.034 0.000 0.980 12 Y HN 0.771 nan 8.280 nan 0.000 0.540 13 D N -1.582 118.929 120.400 0.185 0.000 2.340 13 D HA 0.168 4.809 4.640 0.001 0.000 0.217 13 D C 1.650 177.983 176.300 0.055 0.000 1.081 13 D CA 0.614 54.680 54.000 0.110 0.000 0.842 13 D CB -0.461 40.389 40.800 0.083 0.000 0.934 13 D HN 0.151 nan 8.370 nan 0.000 0.511 14 A N 0.387 123.232 122.820 0.042 0.000 2.066 14 A HA 0.093 4.413 4.320 0.001 0.000 0.218 14 A C 1.887 179.419 177.584 -0.087 0.000 1.157 14 A CA 0.495 52.513 52.037 -0.031 0.000 0.670 14 A CB -0.431 18.543 19.000 -0.044 0.000 0.804 14 A HN 0.342 nan 8.150 nan 0.000 0.453 15 L N -0.036 121.146 121.223 -0.068 0.000 2.700 15 L HA 0.163 4.504 4.340 0.001 0.000 0.234 15 L C -0.036 176.858 176.870 0.040 0.000 1.156 15 L CA -0.340 54.489 54.840 -0.019 0.000 0.946 15 L CB -0.125 41.919 42.059 -0.025 0.000 1.216 15 L HN 0.237 nan 8.230 nan 0.000 0.493 16 E N 2.274 122.464 120.200 -0.017 0.000 2.383 16 E HA 0.080 4.431 4.350 0.001 0.000 0.264 16 E C -1.442 175.001 176.600 -0.262 0.000 1.050 16 E CA -1.150 55.202 56.400 -0.080 0.000 0.896 16 E CB 1.055 30.733 29.700 -0.037 0.000 0.982 16 E HN 0.025 nan 8.360 nan 0.000 0.424 17 P HA 0.027 nan 4.420 nan 0.000 0.257 17 P C 0.558 177.787 177.300 -0.120 0.000 1.281 17 P CA 0.459 63.427 63.100 -0.219 0.000 0.826 17 P CB 0.265 31.861 31.700 -0.174 0.000 1.237 18 H N 0.597 119.748 119.070 0.134 0.000 2.326 18 H HA 0.118 4.675 4.556 0.001 0.000 0.301 18 H C 1.042 176.576 175.328 0.344 0.000 1.081 18 H CA 0.850 57.035 56.048 0.228 0.000 1.334 18 H CB -0.055 29.797 29.762 0.149 0.000 1.385 18 H HN 0.222 nan 8.280 nan 0.000 0.504 19 I N 3.311 124.096 120.570 0.359 0.000 2.436 19 I HA 0.061 4.231 4.170 0.001 0.000 0.289 19 I C -0.242 176.007 176.117 0.220 0.000 1.010 19 I CA -1.007 60.513 61.300 0.366 0.000 1.098 19 I CB 2.129 40.381 38.000 0.420 0.000 1.266 19 I HN 0.092 nan 8.210 nan 0.000 0.434 20 D N 5.658 126.162 120.400 0.175 0.000 2.382 20 D HA 0.060 4.700 4.640 0.001 0.000 0.240 20 D C 0.951 177.330 176.300 0.132 0.000 1.146 20 D CA -0.339 53.723 54.000 0.104 0.000 0.897 20 D CB 1.765 42.597 40.800 0.053 0.000 1.197 20 D HN 0.601 nan 8.370 nan 0.000 0.432 21 A N 2.426 125.307 122.820 0.102 0.000 1.933 21 A HA -0.220 4.100 4.320 0.001 0.000 0.218 21 A C 2.271 179.895 177.584 0.066 0.000 1.175 21 A CA 1.555 53.663 52.037 0.118 0.000 0.628 21 A CB -0.573 18.489 19.000 0.105 0.000 0.814 21 A HN 0.720 nan 8.150 nan 0.000 0.444 22 R N -0.828 119.697 120.500 0.041 0.000 2.073 22 R HA -0.124 4.217 4.340 0.001 0.000 0.234 22 R C 2.169 178.490 176.300 0.036 0.000 1.134 22 R CA 2.043 58.147 56.100 0.008 0.000 0.952 22 R CB -0.606 29.702 30.300 0.012 0.000 0.850 22 R HN 0.478 nan 8.270 nan 0.000 0.433 23 T N 1.280 115.895 114.554 0.101 0.000 2.684 23 T HA -0.158 4.193 4.350 0.001 0.000 0.267 23 T C 1.838 176.697 174.700 0.266 0.000 1.036 23 T CA 1.504 63.708 62.100 0.174 0.000 1.148 23 T CB -0.080 68.908 68.868 0.200 0.000 0.863 23 T HN 0.156 nan 8.240 nan 0.000 0.436 24 M N 0.983 120.742 119.600 0.264 0.000 2.080 24 M HA -0.101 4.380 4.480 0.001 0.000 0.260 24 M C 2.303 178.673 176.300 0.116 0.000 1.068 24 M CA 1.572 57.059 55.300 0.311 0.000 1.109 24 M CB -1.129 31.680 32.600 0.349 0.000 1.342 24 M HN 0.379 nan 8.290 nan 0.000 0.405 25 E N 0.468 120.515 120.200 -0.254 0.000 2.028 25 E HA -0.151 4.200 4.350 0.001 0.000 0.191 25 E C 2.038 178.518 176.600 -0.200 0.000 0.988 25 E CA 1.176 57.144 56.400 -0.720 0.000 0.799 25 E CB -0.031 29.168 29.700 -0.836 0.000 0.755 25 E HN 0.465 nan 8.360 nan 0.000 0.447 26 I N 0.161 120.704 120.570 -0.046 0.000 2.163 26 I HA -0.310 3.861 4.170 0.001 0.000 0.243 26 I C 2.565 178.820 176.117 0.230 0.000 1.085 26 I CA 1.667 62.990 61.300 0.040 0.000 1.347 26 I CB -0.548 37.488 38.000 0.059 0.000 1.044 26 I HN 0.317 nan 8.210 nan 0.000 0.408 27 H N -0.457 118.785 119.070 0.286 0.000 2.352 27 H HA -0.265 4.291 4.556 0.001 0.000 0.299 27 H C 2.444 178.096 175.328 0.539 0.000 1.097 27 H CA 1.904 58.241 56.048 0.483 0.000 1.311 27 H CB 0.087 30.252 29.762 0.671 0.000 1.377 27 H HN 0.405 nan 8.280 nan 0.000 0.504 28 H N -0.656 118.629 119.070 0.357 0.000 2.294 28 H HA -0.084 4.473 4.556 0.001 0.000 0.306 28 H C 2.229 177.650 175.328 0.154 0.000 1.065 28 H CA 1.743 57.922 56.048 0.218 0.000 1.343 28 H CB 0.136 29.849 29.762 -0.082 0.000 1.396 28 H HN 0.494 nan 8.280 nan 0.000 0.506 29 T N -1.491 113.033 114.554 -0.052 0.000 3.055 29 T HA 0.047 4.397 4.350 0.001 0.000 0.265 29 T C 1.581 176.190 174.700 -0.152 0.000 1.111 29 T CA 0.334 62.331 62.100 -0.171 0.000 1.118 29 T CB 0.298 69.099 68.868 -0.113 0.000 0.909 29 T HN 0.136 nan 8.240 nan 0.000 0.501 30 K N 0.135 120.455 120.400 -0.133 0.000 2.313 30 K HA 0.234 4.555 4.320 0.001 0.000 0.215 30 K C 2.321 178.733 176.600 -0.314 0.000 1.109 30 K CA 0.483 56.620 56.287 -0.250 0.000 0.895 30 K CB -0.600 31.693 32.500 -0.345 0.000 1.234 30 K HN 0.337 nan 8.250 nan 0.000 0.463 31 H N 0.687 119.652 119.070 -0.174 0.000 2.270 31 H HA -0.101 4.456 4.556 0.000 0.000 0.299 31 H C 2.207 177.313 175.328 -0.370 0.000 1.077 31 H CA 1.736 57.566 56.048 -0.363 0.000 1.294 31 H CB -0.335 29.193 29.762 -0.391 0.000 1.371 31 H HN 0.427 nan 8.280 nan 0.000 0.491 32 H N 0.392 119.426 119.070 -0.060 0.000 2.353 32 H HA -0.158 4.398 4.556 0.001 0.000 0.300 32 H C 2.491 177.822 175.328 0.005 0.000 1.090 32 H CA 1.146 57.217 56.048 0.037 0.000 1.327 32 H CB 0.436 30.396 29.762 0.329 0.000 1.383 32 H HN 0.176 nan 8.280 nan 0.000 0.508 33 Q N 0.320 120.084 119.800 -0.061 0.000 2.112 33 Q HA -0.132 4.208 4.340 0.001 0.000 0.206 33 Q C 2.226 178.154 176.000 -0.121 0.000 0.987 33 Q CA 2.507 58.219 55.803 -0.151 0.000 0.858 33 Q CB -0.425 28.207 28.738 -0.176 0.000 0.905 33 Q HN 0.390 nan 8.270 nan 0.000 0.420 34 T N -0.137 114.301 114.554 -0.194 0.000 2.720 34 T HA -0.163 4.188 4.350 0.001 0.000 0.268 34 T C 1.228 175.857 174.700 -0.120 0.000 1.037 34 T CA 1.582 63.552 62.100 -0.217 0.000 1.144 34 T CB -0.481 68.183 68.868 -0.339 0.000 0.864 34 T HN 0.338 nan 8.240 nan 0.000 0.444 35 Y N 1.095 121.427 120.300 0.053 0.000 2.181 35 Y HA -0.080 4.471 4.550 0.000 0.000 0.288 35 Y C 2.595 178.547 175.900 0.086 0.000 1.146 35 Y CA -0.217 57.942 58.100 0.099 0.000 1.164 35 Y CB -1.322 37.233 38.460 0.158 0.000 0.982 35 Y HN 0.019 nan 8.280 nan 0.000 0.515 36 V N 0.271 120.283 119.914 0.164 0.000 2.295 36 V HA -0.284 3.837 4.120 0.001 0.000 0.246 36 V C 1.925 178.044 176.094 0.041 0.000 1.049 36 V CA 2.209 64.506 62.300 -0.005 0.000 1.024 36 V CB -0.581 31.142 31.823 -0.167 0.000 0.648 36 V HN 0.320 nan 8.190 nan 0.000 0.447 37 D N 0.124 120.531 120.400 0.012 0.000 2.117 37 D HA -0.126 4.514 4.640 0.001 0.000 0.197 37 D C 2.047 178.366 176.300 0.033 0.000 0.987 37 D CA 1.166 55.167 54.000 0.002 0.000 0.829 37 D CB -0.413 40.370 40.800 -0.028 0.000 0.961 37 D HN 0.371 nan 8.370 nan 0.000 0.460 38 N N 0.435 119.175 118.700 0.066 0.000 2.270 38 N HA -0.015 4.726 4.740 0.001 0.000 0.181 38 N C 1.689 177.264 175.510 0.108 0.000 1.016 38 N CA 0.957 54.059 53.050 0.085 0.000 0.870 38 N CB -0.236 38.317 38.487 0.110 0.000 0.979 38 N HN 0.101 nan 8.380 nan 0.000 0.431 39 A N 1.540 124.455 122.820 0.157 0.000 1.902 39 A HA -0.126 4.194 4.320 0.001 0.000 0.217 39 A C 2.054 179.697 177.584 0.097 0.000 1.181 39 A CA 1.280 53.430 52.037 0.188 0.000 0.623 39 A CB -0.484 18.724 19.000 0.346 0.000 0.818 39 A HN 0.195 nan 8.150 nan 0.000 0.443 40 N N 0.034 118.767 118.700 0.053 0.000 2.069 40 N HA -0.186 4.555 4.740 0.001 0.000 0.191 40 N C 1.704 177.202 175.510 -0.020 0.000 1.031 40 N CA 1.716 54.743 53.050 -0.038 0.000 0.852 40 N CB -0.406 38.058 38.487 -0.038 0.000 1.018 40 N HN 0.677 nan 8.380 nan 0.000 0.423 41 K N 0.784 121.189 120.400 0.008 0.000 2.063 41 K HA -0.057 4.263 4.320 0.001 0.000 0.208 41 K C 1.837 178.447 176.600 0.016 0.000 1.048 41 K CA 1.413 57.706 56.287 0.010 0.000 0.928 41 K CB -0.115 32.395 32.500 0.018 0.000 0.713 41 K HN 0.118 nan 8.250 nan 0.000 0.442 42 A N 0.972 123.810 122.820 0.031 0.000 2.015 42 A HA -0.066 4.254 4.320 0.001 0.000 0.219 42 A C 2.011 179.612 177.584 0.028 0.000 1.163 42 A CA 1.059 53.117 52.037 0.034 0.000 0.646 42 A CB -0.340 18.690 19.000 0.050 0.000 0.806 42 A HN 0.339 nan 8.150 nan 0.000 0.448 43 L N -0.437 120.794 121.223 0.013 0.000 2.418 43 L HA 0.026 4.366 4.340 0.001 0.000 0.218 43 L C 0.371 177.247 176.870 0.011 0.000 1.125 43 L CA -0.064 54.782 54.840 0.010 0.000 0.835 43 L CB -0.228 41.797 42.059 -0.056 0.000 0.953 43 L HN 0.364 nan 8.230 nan 0.000 0.454 44 E N 0.351 120.550 120.200 -0.002 0.000 2.480 44 E HA 0.148 4.498 4.350 0.001 0.000 0.258 44 E C 1.059 177.668 176.600 0.016 0.000 0.984 44 E CA 0.694 57.093 56.400 -0.001 0.000 0.930 44 E CB 0.339 30.036 29.700 -0.005 0.000 0.936 44 E HN 0.315 nan 8.360 nan 0.000 0.466 45 G N 2.774 111.583 108.800 0.016 0.000 2.176 45 G HA2 -0.301 3.659 3.960 0.001 0.000 0.253 45 G HA3 -0.301 3.659 3.960 0.001 0.000 0.253 45 G C 0.478 175.404 174.900 0.043 0.000 0.979 45 G CA 0.422 45.536 45.100 0.024 0.000 0.641 45 G HN 0.678 nan 8.290 nan 0.000 0.530 46 T N -1.893 112.702 114.554 0.068 0.000 2.923 46 T HA 0.629 4.979 4.350 0.001 0.000 0.281 46 T C 0.997 175.741 174.700 0.073 0.000 0.995 46 T CA 0.317 62.497 62.100 0.132 0.000 0.985 46 T CB 1.714 70.737 68.868 0.258 0.000 1.114 46 T HN 0.584 nan 8.240 nan 0.000 0.548 47 E N -0.369 119.840 120.200 0.016 0.000 2.403 47 E HA 0.176 4.526 4.350 0.001 0.000 0.188 47 E C -0.207 176.170 176.600 -0.372 0.000 1.056 47 E CA -0.138 56.134 56.400 -0.214 0.000 0.892 47 E CB -0.390 29.109 29.700 -0.335 0.000 1.049 47 E HN 0.654 nan 8.360 nan 0.000 0.465 48 F N 0.037 119.984 119.950 -0.004 0.000 2.682 48 F HA 0.431 4.958 4.527 0.001 0.000 0.308 48 F C 2.052 177.843 175.800 -0.015 0.000 1.093 48 F CA -0.114 57.888 58.000 0.005 0.000 1.244 48 F CB 0.747 39.758 39.000 0.019 0.000 1.052 48 F HN 0.166 nan 8.300 nan 0.000 0.573 49 A N -0.403 122.463 122.820 0.078 0.000 2.121 49 A HA -0.110 4.211 4.320 0.001 0.000 0.218 49 A C 1.601 179.161 177.584 -0.041 0.000 1.154 49 A CA 1.576 53.593 52.037 -0.033 0.000 0.679 49 A CB -0.368 18.597 19.000 -0.059 0.000 0.795 49 A HN 0.168 nan 8.150 nan 0.000 0.458 50 D N -0.631 119.773 120.400 0.005 0.000 2.339 50 D HA 0.182 4.823 4.640 0.001 0.000 0.217 50 D C 0.187 176.529 176.300 0.069 0.000 1.050 50 D CA 0.123 54.135 54.000 0.020 0.000 0.856 50 D CB 0.140 40.939 40.800 -0.002 0.000 0.922 50 D HN 0.359 nan 8.370 nan 0.000 0.518 51 L N 2.573 123.865 121.223 0.115 0.000 2.349 51 L HA 0.234 4.574 4.340 0.001 0.000 0.275 51 L C -1.895 175.111 176.870 0.226 0.000 1.115 51 L CA -1.712 53.221 54.840 0.155 0.000 0.820 51 L CB 0.526 42.701 42.059 0.194 0.000 1.135 51 L HN -0.249 nan 8.230 nan 0.000 0.445 52 P HA -0.102 nan 4.420 nan 0.000 0.265 52 P C 0.812 178.219 177.300 0.179 0.000 1.187 52 P CA 0.099 63.306 63.100 0.179 0.000 0.766 52 P CB 0.896 32.652 31.700 0.094 0.000 0.820 53 V N 2.720 122.698 119.914 0.107 0.000 2.392 53 V HA -0.243 3.877 4.120 0.001 0.000 0.249 53 V C 2.310 178.385 176.094 -0.032 0.000 1.059 53 V CA 2.470 64.752 62.300 -0.029 0.000 1.051 53 V CB -0.919 30.645 31.823 -0.430 0.000 0.658 53 V HN 0.721 nan 8.190 nan 0.000 0.455 54 E N -1.219 118.946 120.200 -0.058 0.000 2.268 54 E HA -0.247 4.104 4.350 0.001 0.000 0.195 54 E C 1.839 178.423 176.600 -0.027 0.000 0.995 54 E CA 1.147 57.506 56.400 -0.068 0.000 0.836 54 E CB -0.362 29.291 29.700 -0.077 0.000 0.763 54 E HN 0.609 nan 8.360 nan 0.000 0.491 55 Q N 0.375 120.188 119.800 0.022 0.000 2.165 55 Q HA 0.052 4.392 4.340 0.001 0.000 0.197 55 Q C 2.357 178.401 176.000 0.072 0.000 0.952 55 Q CA 0.488 56.318 55.803 0.045 0.000 0.848 55 Q CB -0.489 28.289 28.738 0.067 0.000 0.931 55 Q HN 0.285 nan 8.270 nan 0.000 0.470 56 L N 1.892 123.182 121.223 0.111 0.000 2.013 56 L HA -0.173 4.167 4.340 0.001 0.000 0.212 56 L C 2.155 179.044 176.870 0.032 0.000 1.073 56 L CA 1.684 56.598 54.840 0.124 0.000 0.753 56 L CB -0.779 41.400 42.059 0.200 0.000 0.890 56 L HN 0.338 nan 8.230 nan 0.000 0.432 57 I N -3.207 117.365 120.570 0.003 0.000 2.756 57 I HA -0.200 3.971 4.170 0.001 0.000 0.262 57 I C 1.839 177.924 176.117 -0.053 0.000 1.225 57 I CA 1.116 62.391 61.300 -0.043 0.000 1.472 57 I CB -0.666 37.285 38.000 -0.082 0.000 1.094 57 I HN 0.374 nan 8.210 nan 0.000 0.454 58 Q N 0.839 120.620 119.800 -0.033 0.000 2.403 58 Q HA 0.082 4.423 4.340 0.001 0.000 0.203 58 Q C 0.852 176.846 176.000 -0.010 0.000 0.932 58 Q CA 0.390 56.175 55.803 -0.029 0.000 0.945 58 Q CB 0.259 28.984 28.738 -0.020 0.000 1.045 58 Q HN 0.686 nan 8.270 nan 0.000 0.511 59 Q N -0.138 119.659 119.800 -0.006 0.000 2.141 59 Q HA 0.201 4.542 4.340 0.001 0.000 0.248 59 Q C 1.045 176.990 176.000 -0.093 0.000 0.834 59 Q CA -0.143 55.661 55.803 0.002 0.000 1.096 59 Q CB 0.706 29.509 28.738 0.108 0.000 1.189 59 Q HN 0.319 nan 8.270 nan 0.000 0.471 60 L N 1.322 122.489 121.223 -0.092 0.000 2.265 60 L HA -0.188 4.153 4.340 0.001 0.000 0.215 60 L C 1.952 178.757 176.870 -0.107 0.000 1.117 60 L CA 1.213 55.980 54.840 -0.122 0.000 0.782 60 L CB -0.249 41.763 42.059 -0.078 0.000 0.914 60 L HN 0.414 nan 8.230 nan 0.000 0.441 61 D N -0.193 120.169 120.400 -0.063 0.000 2.363 61 D HA -0.146 4.494 4.640 0.001 0.000 0.220 61 D C 1.773 178.058 176.300 -0.024 0.000 0.994 61 D CA 0.550 54.528 54.000 -0.036 0.000 0.890 61 D CB 0.032 40.824 40.800 -0.014 0.000 0.906 61 D HN 0.353 nan 8.370 nan 0.000 0.530 62 R N 0.470 120.945 120.500 -0.041 0.000 2.282 62 R HA 0.162 4.503 4.340 0.001 0.000 0.195 62 R C 1.092 177.379 176.300 -0.021 0.000 0.909 62 R CA 0.057 56.185 56.100 0.045 0.000 1.039 62 R CB 0.674 31.093 30.300 0.199 0.000 1.015 62 R HN 0.155 nan 8.270 nan 0.000 0.513 63 V N 0.596 120.310 119.914 -0.334 0.000 3.185 63 V HA 0.274 4.394 4.120 0.001 0.000 0.305 63 V C -2.330 173.698 176.094 -0.109 0.000 1.090 63 V CA -2.192 59.841 62.300 -0.446 0.000 1.107 63 V CB 0.169 31.640 31.823 -0.587 0.000 1.061 63 V HN -0.093 nan 8.190 nan 0.000 0.480 64 P HA 0.190 nan 4.420 nan 0.000 0.265 64 P C 0.736 178.029 177.300 -0.012 0.000 1.193 64 P CA 0.709 63.816 63.100 0.012 0.000 0.765 64 P CB 0.697 32.419 31.700 0.036 0.000 0.823 65 A N 4.147 126.966 122.820 -0.000 0.000 1.958 65 A HA -0.245 4.075 4.320 0.001 0.000 0.221 65 A C 1.723 179.306 177.584 -0.001 0.000 1.178 65 A CA 2.173 54.209 52.037 -0.003 0.000 0.642 65 A CB -1.068 17.936 19.000 0.005 0.000 0.816 65 A HN 0.692 nan 8.150 nan 0.000 0.453 66 D N -1.378 119.025 120.400 0.006 0.000 2.347 66 D HA -0.082 4.558 4.640 0.001 0.000 0.215 66 D C 1.157 177.462 176.300 0.009 0.000 0.976 66 D CA 0.747 54.753 54.000 0.010 0.000 0.884 66 D CB -0.152 40.656 40.800 0.014 0.000 0.915 66 D HN 0.303 nan 8.370 nan 0.000 0.526 67 K N 0.615 121.014 120.400 -0.001 0.000 2.354 67 K HA 0.072 4.392 4.320 0.001 0.000 0.194 67 K C 1.881 178.471 176.600 -0.018 0.000 1.038 67 K CA -0.129 56.155 56.287 -0.005 0.000 1.052 67 K CB 0.480 32.973 32.500 -0.012 0.000 0.861 67 K HN 0.167 nan 8.250 nan 0.000 0.535 68 K N 1.102 121.486 120.400 -0.027 0.000 2.020 68 K HA -0.149 4.172 4.320 0.001 0.000 0.212 68 K C 2.014 178.609 176.600 -0.008 0.000 1.050 68 K CA 1.852 58.118 56.287 -0.035 0.000 0.929 68 K CB -0.315 32.166 32.500 -0.032 0.000 0.714 68 K HN 0.176 nan 8.250 nan 0.000 0.443 69 G N 0.332 109.138 108.800 0.011 0.000 2.459 69 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 69 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 69 G C 1.578 176.507 174.900 0.049 0.000 1.183 69 G CA 1.135 46.254 45.100 0.032 0.000 0.776 69 G HN 0.473 nan 8.290 nan 0.000 0.552 70 A N 0.297 123.146 122.820 0.048 0.000 1.902 70 A HA 0.126 4.446 4.320 0.001 0.000 0.217 70 A C 2.463 180.093 177.584 0.076 0.000 1.181 70 A CA 1.310 53.389 52.037 0.070 0.000 0.623 70 A CB -0.363 18.674 19.000 0.061 0.000 0.818 70 A HN 0.362 nan 8.150 nan 0.000 0.443 71 L N -1.267 119.984 121.223 0.047 0.000 2.072 71 L HA -0.114 4.226 4.340 0.001 0.000 0.205 71 L C 2.758 179.652 176.870 0.039 0.000 1.079 71 L CA 1.417 56.286 54.840 0.048 0.000 0.752 71 L CB -0.457 41.603 42.059 0.001 0.000 0.906 71 L HN 0.467 nan 8.230 nan 0.000 0.436 72 R N 0.505 121.017 120.500 0.020 0.000 2.094 72 R HA -0.206 4.135 4.340 0.001 0.000 0.239 72 R C 2.083 178.401 176.300 0.030 0.000 1.137 72 R CA 2.128 58.236 56.100 0.014 0.000 0.943 72 R CB -0.152 30.157 30.300 0.015 0.000 0.850 72 R HN 0.385 nan 8.270 nan 0.000 0.433 73 N N 0.412 119.153 118.700 0.067 0.000 2.106 73 N HA -0.110 4.630 4.740 0.001 0.000 0.188 73 N C 1.311 176.846 175.510 0.042 0.000 1.029 73 N CA 1.396 54.502 53.050 0.093 0.000 0.848 73 N CB -0.398 38.188 38.487 0.166 0.000 1.007 73 N HN 0.364 nan 8.380 nan 0.000 0.423 74 N N 0.472 119.239 118.700 0.112 0.000 2.368 74 N HA 0.094 4.834 4.740 0.001 0.000 0.178 74 N C 1.590 177.190 175.510 0.150 0.000 1.021 74 N CA 0.660 53.820 53.050 0.184 0.000 0.875 74 N CB -0.041 38.600 38.487 0.257 0.000 1.020 74 N HN 0.138 nan 8.380 nan 0.000 0.433 75 A N 1.141 124.043 122.820 0.136 0.000 1.930 75 A HA 0.047 4.368 4.320 0.001 0.000 0.217 75 A C 2.309 179.896 177.584 0.004 0.000 1.175 75 A CA 1.786 53.901 52.037 0.131 0.000 0.627 75 A CB -1.076 18.015 19.000 0.152 0.000 0.815 75 A HN 0.331 nan 8.150 nan 0.000 0.443 76 G N -0.284 108.487 108.800 -0.047 0.000 2.433 76 G HA2 -0.006 3.954 3.960 0.001 0.000 0.216 76 G HA3 -0.006 3.954 3.960 0.001 0.000 0.216 76 G C 1.579 176.348 174.900 -0.218 0.000 1.186 76 G CA 1.262 46.282 45.100 -0.133 0.000 0.779 76 G HN 0.694 nan 8.290 nan 0.000 0.543 77 G N 0.040 108.648 108.800 -0.320 0.000 2.469 77 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 77 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 77 G C 1.653 176.513 174.900 -0.067 0.000 1.150 77 G CA 1.589 46.331 45.100 -0.596 0.000 0.763 77 G HN 0.571 nan 8.290 nan 0.000 0.561 78 H N 1.212 120.263 119.070 -0.032 0.000 2.326 78 H HA 0.198 4.754 4.556 0.001 0.000 0.301 78 H C 2.680 177.987 175.328 -0.036 0.000 1.081 78 H CA 1.773 57.887 56.048 0.110 0.000 1.334 78 H CB -0.542 29.252 29.762 0.053 0.000 1.385 78 H HN 0.264 nan 8.280 nan 0.000 0.504 79 A N 0.800 123.459 122.820 -0.268 0.000 1.883 79 A HA -0.237 4.083 4.320 0.001 0.000 0.217 79 A C 2.283 179.664 177.584 -0.339 0.000 1.186 79 A CA 1.865 53.696 52.037 -0.343 0.000 0.624 79 A CB -0.541 18.296 19.000 -0.272 0.000 0.822 79 A HN 0.560 nan 8.150 nan 0.000 0.444 80 N N -0.461 117.991 118.700 -0.414 0.000 2.084 80 N HA -0.141 4.600 4.740 0.001 0.000 0.190 80 N C 1.556 176.651 175.510 -0.692 0.000 1.030 80 N CA 1.924 54.547 53.050 -0.711 0.000 0.849 80 N CB -0.748 36.980 38.487 -1.265 0.000 1.012 80 N HN 0.735 nan 8.380 nan 0.000 0.423 81 H N 0.064 118.817 119.070 -0.529 0.000 2.389 81 H HA 0.142 4.699 4.556 0.001 0.000 0.299 81 H C 2.167 177.059 175.328 -0.727 0.000 1.081 81 H CA 1.400 57.023 56.048 -0.708 0.000 1.345 81 H CB -0.121 29.056 29.762 -0.974 0.000 1.393 81 H HN 0.101 nan 8.280 nan 0.000 0.520 82 S N 0.267 115.811 115.700 -0.260 0.000 2.374 82 S HA -0.253 4.218 4.470 0.001 0.000 0.227 82 S C 2.161 176.751 174.600 -0.017 0.000 1.037 82 S CA 1.573 59.784 58.200 0.018 0.000 1.024 82 S CB -0.264 62.882 63.200 -0.091 0.000 0.861 82 S HN 0.413 nan 8.310 nan 0.000 0.456 83 M N 0.032 119.580 119.600 -0.087 0.000 2.132 83 M HA -0.098 4.383 4.480 0.001 0.000 0.263 83 M C 1.937 178.282 176.300 0.075 0.000 1.065 83 M CA 1.526 56.830 55.300 0.007 0.000 1.122 83 M CB -0.254 32.356 32.600 0.017 0.000 1.365 83 M HN 0.321 nan 8.290 nan 0.000 0.411 84 F N 0.415 120.243 119.950 -0.203 0.000 2.091 84 F HA -0.248 4.279 4.527 0.001 0.000 0.299 84 F C 1.451 177.261 175.800 0.017 0.000 1.103 84 F CA 1.848 59.763 58.000 -0.142 0.000 1.228 84 F CB -0.995 37.804 39.000 -0.335 0.000 0.984 84 F HN 0.283 nan 8.300 nan 0.000 0.477 85 W N 0.202 121.566 121.300 0.106 0.000 2.363 85 W HA -0.174 4.487 4.660 0.001 0.000 0.296 85 W C 2.461 179.000 176.519 0.033 0.000 1.212 85 W CA 0.804 58.157 57.345 0.014 0.000 1.260 85 W CB -0.725 28.739 29.460 0.006 0.000 1.131 85 W HN 0.065 nan 8.180 nan 0.000 0.530 86 Q N 0.046 119.983 119.800 0.230 0.000 2.245 86 Q HA -0.108 4.232 4.340 0.001 0.000 0.201 86 Q C 1.869 177.931 176.000 0.104 0.000 0.955 86 Q CA 1.093 56.986 55.803 0.149 0.000 0.870 86 Q CB -0.229 28.577 28.738 0.114 0.000 0.945 86 Q HN 0.469 nan 8.270 nan 0.000 0.461 87 I N -3.114 117.501 120.570 0.075 0.000 3.684 87 I HA 0.141 4.312 4.170 0.001 0.000 0.304 87 I C 0.353 176.405 176.117 -0.108 0.000 1.278 87 I CA 0.459 61.758 61.300 -0.001 0.000 1.272 87 I CB -0.057 37.968 38.000 0.042 0.000 1.029 87 I HN -0.091 nan 8.210 nan 0.000 0.458 88 M N 0.623 120.194 119.600 -0.048 0.000 2.598 88 M HA 0.784 5.264 4.480 0.001 0.000 0.317 88 M C 0.240 176.527 176.300 -0.022 0.000 1.201 88 M CA -0.453 54.767 55.300 -0.133 0.000 0.971 88 M CB 1.998 34.496 32.600 -0.170 0.000 1.657 88 M HN 0.205 nan 8.290 nan 0.000 0.470 89 G N 0.351 109.034 108.800 -0.196 0.000 2.608 89 G HA2 0.525 4.485 3.960 0.001 0.000 0.291 89 G HA3 0.525 4.485 3.960 0.001 0.000 0.291 89 G C -1.966 172.778 174.900 -0.260 0.000 1.425 89 G CA -0.757 44.233 45.100 -0.184 0.000 0.787 89 G HN 0.725 nan 8.290 nan 0.000 0.484 99 Q N 1.811 121.488 119.800 -0.205 0.000 2.456 99 Q HA 0.602 4.942 4.340 0.001 0.000 0.284 99 Q C -2.579 172.819 176.000 -1.004 0.000 1.061 99 Q CA -1.749 53.533 55.803 -0.868 0.000 0.799 99 Q CB 2.984 31.265 28.738 -0.762 0.000 1.445 99 Q HN 0.377 nan 8.270 nan 0.000 0.411 100 P HA 0.175 nan 4.420 nan 0.000 0.276 100 P C -0.986 175.968 177.300 -0.577 0.000 1.252 100 P CA -0.162 62.380 63.100 -0.931 0.000 0.802 100 P CB 1.271 32.285 31.700 -1.143 0.000 1.035 101 S N -1.624 113.877 115.700 -0.330 0.000 2.794 101 S HA 0.778 5.249 4.470 0.001 0.000 0.299 101 S C 0.395 174.898 174.600 -0.163 0.000 1.179 101 S CA -0.027 58.032 58.200 -0.234 0.000 0.838 101 S CB 0.962 64.062 63.200 -0.167 0.000 1.206 101 S HN 0.893 nan 8.310 nan 0.000 0.523 102 G N 1.193 109.922 108.800 -0.118 0.000 2.550 102 G HA2 -0.258 3.702 3.960 0.001 0.000 0.277 102 G HA3 -0.258 3.702 3.960 0.001 0.000 0.277 102 G C 0.504 175.357 174.900 -0.079 0.000 1.190 102 G CA 0.536 45.592 45.100 -0.074 0.000 0.971 102 G HN 0.783 nan 8.290 nan 0.000 0.559 103 E N -0.216 119.963 120.200 -0.035 0.000 2.106 103 E HA -0.069 4.282 4.350 0.001 0.000 0.192 103 E C 2.696 179.205 176.600 -0.152 0.000 0.984 103 E CA 1.425 57.820 56.400 -0.010 0.000 0.806 103 E CB -0.202 29.572 29.700 0.123 0.000 0.750 103 E HN 0.420 nan 8.360 nan 0.000 0.458 104 L N 1.057 122.131 121.223 -0.248 0.000 2.027 104 L HA -0.120 4.220 4.340 0.001 0.000 0.206 104 L C 2.326 178.954 176.870 -0.405 0.000 1.074 104 L CA 1.227 55.762 54.840 -0.508 0.000 0.745 104 L CB -0.754 41.105 42.059 -0.333 0.000 0.898 104 L HN 0.097 nan 8.230 nan 0.000 0.433 105 L N -0.295 120.735 121.223 -0.322 0.000 2.042 105 L HA -0.223 4.117 4.340 0.001 0.000 0.210 105 L C 2.058 178.810 176.870 -0.197 0.000 1.076 105 L CA 1.943 56.600 54.840 -0.305 0.000 0.749 105 L CB -1.013 40.861 42.059 -0.308 0.000 0.893 105 L HN 0.331 nan 8.230 nan 0.000 0.432 106 D N -0.073 120.232 120.400 -0.159 0.000 2.123 106 D HA -0.177 4.463 4.640 0.001 0.000 0.196 106 D C 2.197 178.445 176.300 -0.086 0.000 0.992 106 D CA 1.612 55.554 54.000 -0.096 0.000 0.833 106 D CB -0.250 40.513 40.800 -0.062 0.000 0.954 106 D HN 0.519 nan 8.370 nan 0.000 0.455 107 A N 0.691 123.425 122.820 -0.143 0.000 1.902 107 A HA -0.124 4.196 4.320 0.001 0.000 0.217 107 A C 2.405 179.948 177.584 -0.067 0.000 1.181 107 A CA 0.832 52.800 52.037 -0.115 0.000 0.623 107 A CB -0.694 18.142 19.000 -0.273 0.000 0.818 107 A HN 0.183 nan 8.150 nan 0.000 0.443 108 I N 0.096 120.612 120.570 -0.089 0.000 2.226 108 I HA -0.274 3.897 4.170 0.001 0.000 0.245 108 I C 2.139 178.352 176.117 0.161 0.000 1.100 108 I CA 1.220 62.569 61.300 0.081 0.000 1.374 108 I CB -0.435 37.491 38.000 -0.123 0.000 1.057 108 I HN 0.312 nan 8.210 nan 0.000 0.413 109 N N 0.655 119.378 118.700 0.039 0.000 2.084 109 N HA -0.171 4.569 4.740 0.001 0.000 0.190 109 N C 2.079 177.609 175.510 0.033 0.000 1.030 109 N CA 1.924 55.001 53.050 0.045 0.000 0.849 109 N CB -0.572 37.913 38.487 -0.003 0.000 1.012 109 N HN 0.419 nan 8.380 nan 0.000 0.423 110 S N 0.479 116.176 115.700 -0.005 0.000 2.356 110 S HA -0.006 4.465 4.470 0.001 0.000 0.223 110 S C 2.121 176.674 174.600 -0.079 0.000 1.032 110 S CA 1.269 59.451 58.200 -0.030 0.000 1.005 110 S CB -0.520 62.663 63.200 -0.029 0.000 0.867 110 S HN 0.332 nan 8.310 nan 0.000 0.449 111 A N 0.259 122.983 122.820 -0.161 0.000 1.968 111 A HA 0.322 4.643 4.320 0.001 0.000 0.217 111 A C 1.574 178.826 177.584 -0.554 0.000 1.169 111 A CA 0.977 52.747 52.037 -0.445 0.000 0.638 111 A CB -0.550 18.015 19.000 -0.725 0.000 0.812 111 A HN 0.606 nan 8.150 nan 0.000 0.446 112 F N -2.550 117.441 119.950 0.068 0.000 2.767 112 F HA 0.415 4.942 4.527 0.001 0.000 0.323 112 F C 1.832 177.667 175.800 0.058 0.000 1.091 112 F CA 0.362 58.419 58.000 0.094 0.000 1.192 112 F CB 0.667 39.772 39.000 0.175 0.000 1.056 112 F HN 0.377 nan 8.300 nan 0.000 0.571 113 G N 0.597 109.495 108.800 0.163 0.000 2.729 113 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 113 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 113 G C 0.333 175.288 174.900 0.092 0.000 1.252 113 G CA 0.189 45.348 45.100 0.099 0.000 0.751 113 G HN 0.791 nan 8.290 nan 0.000 0.527 114 S N -1.188 114.587 115.700 0.126 0.000 2.615 114 S HA 0.655 5.125 4.470 0.001 0.000 0.269 114 S C 0.336 175.014 174.600 0.130 0.000 1.161 114 S CA 0.398 58.655 58.200 0.095 0.000 0.817 114 S CB 1.296 64.524 63.200 0.047 0.000 1.131 114 S HN 1.311 nan 8.310 nan 0.000 0.467 115 F N 1.634 121.543 119.950 -0.069 0.000 2.134 115 F HA 0.027 4.555 4.527 0.001 0.000 0.299 115 F C 1.614 177.343 175.800 -0.117 0.000 1.097 115 F CA 2.056 59.984 58.000 -0.120 0.000 1.264 115 F CB -0.606 38.244 39.000 -0.251 0.000 1.001 115 F HN 0.722 nan 8.300 nan 0.000 0.479 116 D N 0.199 120.462 120.400 -0.228 0.000 2.144 116 D HA -0.145 4.496 4.640 0.001 0.000 0.199 116 D C 2.340 178.467 176.300 -0.289 0.000 0.984 116 D CA 1.523 55.322 54.000 -0.334 0.000 0.834 116 D CB -0.463 40.242 40.800 -0.159 0.000 0.955 116 D HN 0.358 nan 8.370 nan 0.000 0.465 117 A N -0.109 122.631 122.820 -0.133 0.000 1.929 117 A HA -0.104 4.217 4.320 0.001 0.000 0.216 117 A C 2.045 179.564 177.584 -0.108 0.000 1.176 117 A CA 0.884 52.883 52.037 -0.063 0.000 0.628 117 A CB -0.930 18.102 19.000 0.053 0.000 0.816 117 A HN 0.324 nan 8.150 nan 0.000 0.444 118 F N 1.017 120.793 119.950 -0.292 0.000 2.095 118 F HA -0.181 4.347 4.527 0.001 0.000 0.298 118 F C 2.004 177.531 175.800 -0.456 0.000 1.104 118 F CA 2.227 59.884 58.000 -0.572 0.000 1.232 118 F CB -0.384 38.218 39.000 -0.664 0.000 0.987 118 F HN 0.120 nan 8.300 nan 0.000 0.475 119 K N -0.034 119.747 120.400 -1.032 0.000 2.044 119 K HA -0.298 4.023 4.320 0.001 0.000 0.210 119 K C 2.287 178.643 176.600 -0.407 0.000 1.049 119 K CA 2.048 57.698 56.287 -1.062 0.000 0.927 119 K CB -0.450 31.281 32.500 -1.282 0.000 0.713 119 K HN 0.478 nan 8.250 nan 0.000 0.443 120 Q N 1.028 120.637 119.800 -0.319 0.000 2.084 120 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 120 Q C 2.042 177.979 176.000 -0.105 0.000 0.978 120 Q CA 1.648 57.364 55.803 -0.145 0.000 0.844 120 Q CB 0.091 28.762 28.738 -0.112 0.000 0.898 120 Q HN 0.143 nan 8.270 nan 0.000 0.426 121 K N -0.561 119.752 120.400 -0.145 0.000 2.057 121 K HA -0.168 4.152 4.320 0.001 0.000 0.206 121 K C 1.879 178.435 176.600 -0.074 0.000 1.050 121 K CA 1.282 57.527 56.287 -0.069 0.000 0.935 121 K CB -0.244 32.260 32.500 0.006 0.000 0.715 121 K HN 0.215 nan 8.250 nan 0.000 0.439 122 F N 2.178 121.912 119.950 -0.360 0.000 2.102 122 F HA -0.175 4.353 4.527 0.001 0.000 0.298 122 F C 1.948 177.669 175.800 -0.130 0.000 1.105 122 F CA 1.685 59.534 58.000 -0.252 0.000 1.239 122 F CB 0.038 38.791 39.000 -0.411 0.000 0.991 122 F HN 0.120 nan 8.300 nan 0.000 0.474 123 E N -0.292 119.979 120.200 0.119 0.000 2.077 123 E HA -0.280 4.071 4.350 0.001 0.000 0.193 123 E C 2.030 178.569 176.600 -0.102 0.000 0.989 123 E CA 1.312 57.720 56.400 0.013 0.000 0.800 123 E CB -0.454 29.304 29.700 0.097 0.000 0.746 123 E HN 0.536 nan 8.360 nan 0.000 0.452 124 D N 0.671 121.024 120.400 -0.079 0.000 2.117 124 D HA -0.162 4.478 4.640 0.001 0.000 0.197 124 D C 1.942 178.180 176.300 -0.103 0.000 0.987 124 D CA 1.393 55.349 54.000 -0.073 0.000 0.829 124 D CB 0.091 40.867 40.800 -0.040 0.000 0.961 124 D HN 0.110 nan 8.370 nan 0.000 0.460 125 A N 1.067 123.802 122.820 -0.141 0.000 1.902 125 A HA 0.033 4.354 4.320 0.001 0.000 0.217 125 A C 2.481 179.928 177.584 -0.228 0.000 1.181 125 A CA 2.237 54.178 52.037 -0.159 0.000 0.623 125 A CB -0.803 18.094 19.000 -0.171 0.000 0.818 125 A HN 0.370 nan 8.150 nan 0.000 0.443 126 A N -0.312 122.298 122.820 -0.350 0.000 1.898 126 A HA -0.128 4.192 4.320 0.001 0.000 0.216 126 A C 2.122 179.565 177.584 -0.235 0.000 1.181 126 A CA 1.735 53.554 52.037 -0.363 0.000 0.620 126 A CB -0.385 18.326 19.000 -0.482 0.000 0.819 126 A HN 0.521 nan 8.150 nan 0.000 0.442 127 K N -0.574 119.716 120.400 -0.183 0.000 2.057 127 K HA -0.097 4.223 4.320 0.001 0.000 0.206 127 K C 1.913 178.468 176.600 -0.075 0.000 1.050 127 K CA 1.728 57.939 56.287 -0.128 0.000 0.935 127 K CB -0.280 32.162 32.500 -0.097 0.000 0.715 127 K HN 0.700 nan 8.250 nan 0.000 0.439 128 T N -0.970 113.548 114.554 -0.060 0.000 3.129 128 T HA 0.040 4.390 4.350 0.001 0.000 0.251 128 T C 0.779 175.488 174.700 0.015 0.000 1.117 128 T CA -0.220 61.875 62.100 -0.010 0.000 1.034 128 T CB -0.006 68.854 68.868 -0.013 0.000 0.968 128 T HN -0.105 nan 8.240 nan 0.000 0.526 129 R N 1.709 122.190 120.500 -0.032 0.000 2.345 129 R HA 0.316 4.656 4.340 0.001 0.000 0.331 129 R C -1.051 175.251 176.300 0.003 0.000 1.067 129 R CA -1.891 54.195 56.100 -0.024 0.000 0.962 129 R CB -1.506 28.737 30.300 -0.094 0.000 0.987 129 R HN 0.349 nan 8.270 nan 0.000 0.451 130 F N 5.290 125.185 119.950 -0.092 0.000 2.420 130 F HA 0.503 5.030 4.527 -0.000 0.000 0.352 130 F C 1.125 176.849 175.800 -0.126 0.000 1.108 130 F CA 1.356 59.300 58.000 -0.093 0.000 1.162 130 F CB 0.747 39.705 39.000 -0.070 0.000 1.118 130 F HN 0.892 nan 8.300 nan 0.000 0.510 131 G N 3.312 111.725 108.800 -0.644 0.000 2.527 131 G HA2 -0.165 3.796 3.960 0.001 0.000 0.227 131 G HA3 -0.165 3.796 3.960 0.001 0.000 0.227 131 G C -0.837 173.776 174.900 -0.478 0.000 1.291 131 G CA -0.460 44.328 45.100 -0.519 0.000 0.904 131 G HN 0.830 nan 8.290 nan 0.000 0.577 132 S N 0.420 115.756 115.700 -0.606 0.000 2.586 132 S HA 0.823 5.293 4.470 0.001 0.000 0.274 132 S C 0.777 175.001 174.600 -0.626 0.000 1.281 132 S CA 0.955 58.569 58.200 -0.976 0.000 1.035 132 S CB 1.187 63.225 63.200 -1.937 0.000 0.962 132 S HN 2.312 nan 8.310 nan 0.000 0.512 133 G N 0.539 109.058 108.800 -0.469 0.000 2.367 133 G HA2 0.395 4.355 3.960 0.001 0.000 0.272 133 G HA3 0.395 4.355 3.960 0.001 0.000 0.272 133 G C -2.608 172.239 174.900 -0.088 0.000 1.271 133 G CA -0.883 44.237 45.100 0.033 0.000 0.893 133 G HN 0.561 nan 8.290 nan 0.000 0.485 134 W N -0.140 121.066 121.300 -0.157 0.000 3.127 134 W HA 0.762 5.422 4.660 0.000 0.000 0.330 134 W C 0.050 176.182 176.519 -0.645 0.000 1.187 134 W CA -0.068 56.966 57.345 -0.519 0.000 1.198 134 W CB 2.399 31.407 29.460 -0.753 0.000 1.408 134 W HN 0.972 nan 8.180 nan 0.000 0.529 135 A N 1.631 124.065 122.820 -0.642 0.000 2.337 135 A HA 0.916 5.236 4.320 0.001 0.000 0.329 135 A C -1.961 175.213 177.584 -0.684 0.000 1.146 135 A CA -0.542 51.103 52.037 -0.654 0.000 0.800 135 A CB 0.631 19.098 19.000 -0.889 0.000 1.220 135 A HN 0.639 nan 8.150 nan 0.000 0.472 136 W N 1.083 122.386 121.300 0.005 0.000 2.915 136 W HA 0.554 5.214 4.660 0.000 0.000 0.337 136 W C -0.746 176.038 176.519 0.442 0.000 1.102 136 W CA -0.619 56.887 57.345 0.270 0.000 1.224 136 W CB 1.852 31.415 29.460 0.172 0.000 1.416 136 W HN 0.540 nan 8.180 nan 0.000 0.503 137 L N 5.157 126.897 121.223 0.860 0.000 2.257 137 L HA 0.721 5.061 4.340 0.001 0.000 0.290 137 L C -0.314 176.870 176.870 0.523 0.000 1.044 137 L CA -0.747 54.522 54.840 0.716 0.000 0.810 137 L CB 0.268 42.742 42.059 0.692 0.000 1.193 137 L HN 0.318 nan 8.230 nan 0.000 0.425 138 V N 3.348 123.518 119.914 0.426 0.000 2.919 138 V HA 0.722 4.843 4.120 0.001 0.000 0.316 138 V C -0.481 175.766 176.094 0.256 0.000 1.077 138 V CA -0.832 61.636 62.300 0.280 0.000 0.977 138 V CB 1.839 33.766 31.823 0.174 0.000 1.039 138 V HN 0.410 nan 8.190 nan 0.000 0.441 139 V N 3.086 123.112 119.914 0.186 0.000 2.370 139 V HA 0.571 4.692 4.120 0.001 0.000 0.279 139 V C 0.087 176.230 176.094 0.082 0.000 1.029 139 V CA -0.365 62.024 62.300 0.149 0.000 0.870 139 V CB 1.132 33.016 31.823 0.102 0.000 0.984 139 V HN 0.901 nan 8.190 nan 0.000 0.451 140 K N 3.495 123.942 120.400 0.078 0.000 2.579 140 K HA 0.291 4.611 4.320 0.001 0.000 0.250 140 K C -0.469 176.150 176.600 0.032 0.000 0.952 140 K CA -0.383 55.932 56.287 0.046 0.000 0.857 140 K CB 1.189 33.722 32.500 0.056 0.000 1.123 140 K HN 0.790 nan 8.250 nan 0.000 0.433 141 D N 3.028 123.436 120.400 0.015 0.000 2.708 141 D HA -0.212 4.428 4.640 0.001 0.000 0.236 141 D C 0.700 177.005 176.300 0.008 0.000 1.146 141 D CA 1.611 55.615 54.000 0.007 0.000 0.662 141 D CB -1.088 39.716 40.800 0.007 0.000 1.059 141 D HN 1.033 nan 8.370 nan 0.000 0.428 142 G N -0.828 107.976 108.800 0.006 0.000 2.179 142 G HA2 -0.370 3.590 3.960 0.001 0.000 0.260 142 G HA3 -0.370 3.590 3.960 0.001 0.000 0.260 142 G C 0.275 175.206 174.900 0.053 0.000 0.977 142 G CA 0.912 46.015 45.100 0.004 0.000 0.641 142 G HN 0.518 nan 8.290 nan 0.000 0.533 143 K N -0.192 120.245 120.400 0.061 0.000 2.259 143 K HA 0.737 5.058 4.320 0.001 0.000 0.249 143 K C 0.355 177.019 176.600 0.106 0.000 0.942 143 K CA -0.918 55.410 56.287 0.069 0.000 0.816 143 K CB 1.914 34.425 32.500 0.017 0.000 1.155 143 K HN 0.119 nan 8.250 nan 0.000 0.428 144 L N 1.734 123.021 121.223 0.107 0.000 2.397 144 L HA 0.302 4.642 4.340 0.001 0.000 0.271 144 L C -0.194 176.765 176.870 0.149 0.000 1.148 144 L CA 0.064 55.019 54.840 0.193 0.000 0.825 144 L CB 0.573 42.797 42.059 0.275 0.000 1.117 144 L HN 0.649 nan 8.230 nan 0.000 0.456 145 D N 0.988 121.606 120.400 0.362 0.000 2.609 145 D HA 0.416 5.057 4.640 0.001 0.000 0.239 145 D C -1.430 175.211 176.300 0.568 0.000 1.229 145 D CA -0.267 53.980 54.000 0.410 0.000 0.808 145 D CB 2.809 43.745 40.800 0.226 0.000 1.448 145 D HN 0.037 nan 8.370 nan 0.000 0.433 146 V N 2.041 122.288 119.914 0.554 0.000 2.398 146 V HA 0.634 4.754 4.120 0.001 0.000 0.286 146 V C 0.188 176.454 176.094 0.286 0.000 1.026 146 V CA -0.539 62.029 62.300 0.447 0.000 0.868 146 V CB 1.256 33.308 31.823 0.382 0.000 0.982 146 V HN 0.454 nan 8.190 nan 0.000 0.443 147 V N 2.169 122.247 119.914 0.274 0.000 3.130 147 V HA 1.000 5.121 4.120 0.001 0.000 0.310 147 V C -0.346 175.885 176.094 0.228 0.000 1.158 147 V CA -0.606 61.828 62.300 0.222 0.000 1.029 147 V CB 2.172 34.127 31.823 0.221 0.000 1.057 147 V HN 0.886 nan 8.190 nan 0.000 0.436 148 S N 0.722 116.533 115.700 0.185 0.000 2.599 148 S HA 0.957 5.427 4.470 0.001 0.000 0.294 148 S C -0.313 174.446 174.600 0.265 0.000 1.094 148 S CA 0.009 58.322 58.200 0.188 0.000 0.931 148 S CB 1.983 65.194 63.200 0.018 0.000 1.093 148 S HN 2.011 nan 8.310 nan 0.000 0.488 149 T N -1.251 113.506 114.554 0.339 0.000 2.906 149 T HA 0.837 5.188 4.350 0.001 0.000 0.295 149 T C -0.157 174.688 174.700 0.241 0.000 1.075 149 T CA -0.751 61.532 62.100 0.305 0.000 1.005 149 T CB 1.200 70.321 68.868 0.422 0.000 1.136 149 T HN 1.283 nan 8.240 nan 0.000 0.498 150 A N 2.279 125.203 122.820 0.173 0.000 2.316 150 A HA 0.699 5.019 4.320 0.001 0.000 0.284 150 A C 0.914 178.623 177.584 0.208 0.000 1.115 150 A CA -0.470 51.640 52.037 0.121 0.000 0.812 150 A CB -0.528 18.512 19.000 0.066 0.000 1.064 150 A HN 1.050 nan 8.150 nan 0.000 0.489 151 N N 0.085 118.881 118.700 0.160 0.000 1.241 151 N HA -0.202 4.539 4.740 0.001 0.000 0.135 151 N C 0.189 176.171 175.510 0.787 0.000 0.723 151 N CA 1.756 55.041 53.050 0.392 0.000 0.950 151 N CB -0.665 37.985 38.487 0.273 0.000 1.215 151 N HN 0.760 nan 8.380 nan 0.000 0.520 152 Q N 1.947 122.055 119.800 0.514 0.000 2.188 152 Q HA 0.240 4.580 4.340 0.001 0.000 0.212 152 Q C -0.840 175.217 176.000 0.094 0.000 0.846 152 Q CA 0.063 56.028 55.803 0.269 0.000 0.989 152 Q CB -0.105 28.629 28.738 -0.007 0.000 1.114 152 Q HN 0.418 nan 8.270 nan 0.000 0.488 153 D N 1.651 122.144 120.400 0.156 0.000 2.382 153 D HA 0.070 4.710 4.640 0.001 0.000 0.240 153 D C 0.073 176.373 176.300 0.001 0.000 1.146 153 D CA 0.474 54.510 54.000 0.060 0.000 0.897 153 D CB 0.700 41.550 40.800 0.084 0.000 1.197 153 D HN -0.064 nan 8.370 nan 0.000 0.432 154 N N 0.953 119.549 118.700 -0.173 0.000 2.249 154 N HA 0.218 4.959 4.740 0.001 0.000 0.296 154 N C -2.355 172.882 175.510 -0.455 0.000 1.051 154 N CA -1.927 50.834 53.050 -0.481 0.000 0.815 154 N CB 2.441 40.629 38.487 -0.499 0.000 1.487 154 N HN -0.170 nan 8.380 nan 0.000 0.475 155 P HA -0.040 nan 4.420 nan 0.000 0.218 155 P C 1.431 178.571 177.300 -0.267 0.000 1.146 155 P CA 0.959 63.829 63.100 -0.382 0.000 0.813 155 P CB 0.351 31.799 31.700 -0.420 0.000 0.778 156 L N -2.179 118.861 121.223 -0.307 0.000 2.353 156 L HA -0.119 4.221 4.340 0.001 0.000 0.220 156 L C 2.274 179.057 176.870 -0.144 0.000 1.133 156 L CA 1.165 55.886 54.840 -0.199 0.000 0.798 156 L CB -0.734 41.204 42.059 -0.202 0.000 0.922 156 L HN 0.043 nan 8.230 nan 0.000 0.445 157 M N -0.825 118.683 119.600 -0.153 0.000 2.476 157 M HA 0.095 4.575 4.480 0.001 0.000 0.262 157 M C 1.056 177.312 176.300 -0.074 0.000 1.079 157 M CA 0.713 55.952 55.300 -0.102 0.000 1.104 157 M CB -0.166 32.377 32.600 -0.095 0.000 1.409 157 M HN 0.365 nan 8.290 nan 0.000 0.467 158 G N 0.479 109.231 108.800 -0.079 0.000 2.707 158 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 158 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 158 G C -0.041 174.836 174.900 -0.038 0.000 1.315 158 G CA -0.157 44.912 45.100 -0.053 0.000 0.832 158 G HN 0.300 nan 8.290 nan 0.000 0.573 159 E N 0.147 120.333 120.200 -0.024 0.000 2.038 159 E HA -0.018 4.333 4.350 0.001 0.000 0.195 159 E C 2.944 179.540 176.600 -0.008 0.000 1.000 159 E CA 3.268 59.661 56.400 -0.012 0.000 0.803 159 E CB -0.611 29.086 29.700 -0.005 0.000 0.750 159 E HN 1.411 nan 8.360 nan 0.000 0.448 160 A N 0.103 122.918 122.820 -0.009 0.000 1.908 160 A HA -0.157 4.164 4.320 0.001 0.000 0.218 160 A C 2.367 179.949 177.584 -0.004 0.000 1.181 160 A CA 1.773 53.807 52.037 -0.005 0.000 0.627 160 A CB -0.611 18.386 19.000 -0.005 0.000 0.818 160 A HN 0.355 nan 8.150 nan 0.000 0.445 161 I N -1.251 119.313 120.570 -0.010 0.000 2.385 161 I HA -0.062 4.109 4.170 0.001 0.000 0.244 161 I C 2.731 178.847 176.117 -0.001 0.000 1.089 161 I CA 0.989 62.285 61.300 -0.008 0.000 1.410 161 I CB -0.212 37.778 38.000 -0.018 0.000 1.117 161 I HN 0.301 nan 8.210 nan 0.000 0.429 162 A N -0.078 122.735 122.820 -0.012 0.000 2.132 162 A HA 0.316 4.637 4.320 0.001 0.000 0.213 162 A C 1.926 179.520 177.584 0.017 0.000 1.154 162 A CA 0.945 52.981 52.037 -0.003 0.000 0.753 162 A CB -0.339 18.634 19.000 -0.046 0.000 0.826 162 A HN 0.575 nan 8.150 nan 0.000 0.469 163 G N -1.712 107.095 108.800 0.011 0.000 2.217 163 G HA2 -0.150 3.810 3.960 0.001 0.000 0.246 163 G HA3 -0.150 3.810 3.960 0.001 0.000 0.246 163 G C 0.455 175.368 174.900 0.022 0.000 0.990 163 G CA 0.737 45.850 45.100 0.021 0.000 0.627 163 G HN 1.901 nan 8.290 nan 0.000 0.522 164 V N -2.478 117.444 119.914 0.012 0.000 3.206 164 V HA 1.002 5.122 4.120 0.001 0.000 0.305 164 V C -0.113 175.967 176.094 -0.022 0.000 1.257 164 V CA 0.342 62.650 62.300 0.013 0.000 1.057 164 V CB 1.562 33.411 31.823 0.042 0.000 1.075 164 V HN 1.793 nan 8.190 nan 0.000 0.443 165 S N -0.650 115.039 115.700 -0.019 0.000 2.794 165 S HA 1.058 5.529 4.470 0.001 0.000 0.299 165 S C 0.056 174.634 174.600 -0.037 0.000 1.179 165 S CA -0.137 58.036 58.200 -0.046 0.000 0.838 165 S CB 1.146 64.327 63.200 -0.031 0.000 1.206 165 S HN 3.042 nan 8.310 nan 0.000 0.523 166 G N -0.352 108.418 108.800 -0.049 0.000 2.440 166 G HA2 0.236 4.197 3.960 0.001 0.000 0.684 166 G HA3 0.236 4.197 3.960 0.001 0.000 0.684 166 G C -0.849 174.012 174.900 -0.066 0.000 1.309 166 G CA -0.492 44.591 45.100 -0.027 0.000 0.931 166 G HN 1.085 nan 8.290 nan 0.000 0.612 167 T N 3.549 118.086 114.554 -0.028 0.000 2.738 167 T HA 0.598 4.948 4.350 0.001 0.000 0.298 167 T C -2.303 172.397 174.700 0.001 0.000 0.962 167 T CA -0.659 61.415 62.100 -0.043 0.000 0.972 167 T CB 1.555 70.412 68.868 -0.019 0.000 0.928 167 T HN 0.470 nan 8.240 nan 0.000 0.474 168 P HA 0.262 nan 4.420 nan 0.000 0.276 168 P C 0.622 178.021 177.300 0.166 0.000 1.230 168 P CA -0.375 62.769 63.100 0.073 0.000 0.776 168 P CB 0.480 32.117 31.700 -0.106 0.000 0.888 169 I N -0.117 120.617 120.570 0.273 0.000 4.288 169 I HA 0.428 4.599 4.170 0.001 0.000 0.331 169 I C -0.220 176.066 176.117 0.281 0.000 1.322 169 I CA 0.052 61.504 61.300 0.254 0.000 1.149 169 I CB 0.446 38.612 38.000 0.276 0.000 1.112 169 I HN 0.088 nan 8.210 nan 0.000 0.403 170 L N 1.376 122.830 121.223 0.386 0.000 2.472 170 L HA 0.936 5.276 4.340 0.001 0.000 0.260 170 L C -0.889 176.320 176.870 0.564 0.000 0.963 170 L CA -0.212 54.859 54.840 0.384 0.000 0.829 170 L CB 2.137 44.368 42.059 0.286 0.000 1.348 170 L HN 0.146 nan 8.230 nan 0.000 0.408 171 G N 2.162 111.241 108.800 0.465 0.000 2.696 171 G HA2 0.615 4.576 3.960 0.001 0.000 0.295 171 G HA3 0.615 4.576 3.960 0.001 0.000 0.295 171 G C -2.263 172.759 174.900 0.202 0.000 1.398 171 G CA -0.528 44.687 45.100 0.193 0.000 0.920 171 G HN 0.725 nan 8.290 nan 0.000 0.492 172 V N 0.850 120.662 119.914 -0.169 0.000 2.604 172 V HA 0.576 4.697 4.120 0.001 0.000 0.305 172 V C -1.141 174.364 176.094 -0.980 0.000 1.043 172 V CA -0.851 61.079 62.300 -0.616 0.000 0.888 172 V CB 1.896 33.083 31.823 -1.059 0.000 0.995 172 V HN 0.746 nan 8.190 nan 0.000 0.429 173 D N 4.091 123.548 120.400 -1.571 0.000 2.325 173 D HA 0.219 4.859 4.640 0.001 0.000 0.251 173 D C 0.564 176.353 176.300 -0.851 0.000 1.196 173 D CA 0.198 52.986 54.000 -2.019 0.000 0.866 173 D CB 1.676 41.197 40.800 -2.131 0.000 1.101 173 D HN 0.530 nan 8.370 nan 0.000 0.476 174 V N 1.602 121.106 119.914 -0.684 0.000 3.121 174 V HA 0.386 4.506 4.120 0.001 0.000 0.344 174 V C 0.128 176.105 176.094 -0.195 0.000 1.390 174 V CA -0.993 61.162 62.300 -0.241 0.000 1.177 174 V CB -1.097 30.588 31.823 -0.229 0.000 1.163 174 V HN 0.259 nan 8.190 nan 0.000 0.484 175 W N 1.447 122.340 121.300 -0.677 0.000 2.193 175 W HA 0.322 4.983 4.660 0.001 0.000 0.338 175 W C 1.578 177.587 176.519 -0.850 0.000 1.310 175 W CA 0.167 57.070 57.345 -0.738 0.000 1.243 175 W CB 0.355 29.162 29.460 -1.089 0.000 1.165 175 W HN 0.272 nan 8.180 nan 0.000 0.566 176 E N 0.557 120.401 120.200 -0.594 0.000 2.160 176 E HA -0.294 4.056 4.350 0.001 0.000 0.195 176 E C 2.048 178.210 176.600 -0.729 0.000 0.991 176 E CA 1.637 57.499 56.400 -0.897 0.000 0.810 176 E CB -0.260 29.079 29.700 -0.603 0.000 0.742 176 E HN 0.628 nan 8.360 nan 0.000 0.466 177 H N -0.631 118.202 119.070 -0.395 0.000 2.457 177 H HA 0.014 4.570 4.556 0.000 0.000 0.297 177 H C 1.825 176.870 175.328 -0.471 0.000 1.092 177 H CA 0.984 56.794 56.048 -0.397 0.000 1.309 177 H CB -0.088 29.341 29.762 -0.555 0.000 1.382 177 H HN 0.140 nan 8.280 nan 0.000 0.535 178 A N 0.907 123.397 122.820 -0.550 0.000 2.066 178 A HA -0.075 4.245 4.320 0.001 0.000 0.218 178 A C 1.499 178.905 177.584 -0.298 0.000 1.157 178 A CA 1.048 52.866 52.037 -0.365 0.000 0.670 178 A CB -0.566 18.232 19.000 -0.336 0.000 0.804 178 A HN 0.778 nan 8.150 nan 0.000 0.453 179 Y N -7.303 112.753 120.300 -0.406 0.000 2.648 179 Y HA 0.378 4.928 4.550 0.001 0.000 0.270 179 Y C 1.380 177.264 175.900 -0.027 0.000 1.043 179 Y CA -0.679 57.206 58.100 -0.357 0.000 1.238 179 Y CB -0.315 37.571 38.460 -0.958 0.000 1.385 179 Y HN 0.008 nan 8.280 nan 0.000 0.569 180 Y N 1.591 121.707 120.300 -0.307 0.000 2.242 180 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 180 Y C 2.057 177.943 175.900 -0.024 0.000 1.137 180 Y CA 1.920 59.923 58.100 -0.162 0.000 1.181 180 Y CB -0.085 38.226 38.460 -0.248 0.000 0.989 180 Y HN 0.212 nan 8.280 nan 0.000 0.527 181 L N -0.401 120.864 121.223 0.070 0.000 2.083 181 L HA -0.257 4.083 4.340 0.001 0.000 0.209 181 L C 1.974 178.810 176.870 -0.056 0.000 1.083 181 L CA 1.771 56.627 54.840 0.026 0.000 0.752 181 L CB -0.449 41.639 42.059 0.047 0.000 0.899 181 L HN 0.234 nan 8.230 nan 0.000 0.433 182 N N -1.289 117.365 118.700 -0.076 0.000 2.432 182 N HA -0.068 4.672 4.740 0.001 0.000 0.174 182 N C 1.273 176.507 175.510 -0.459 0.000 1.037 182 N CA 0.921 53.801 53.050 -0.283 0.000 0.892 182 N CB 0.294 38.560 38.487 -0.367 0.000 1.049 182 N HN 0.247 nan 8.380 nan 0.000 0.442 183 Y N -0.219 120.062 120.300 -0.033 0.000 2.426 183 Y HA 0.279 4.829 4.550 0.001 0.000 0.249 183 Y C 0.819 176.619 175.900 -0.166 0.000 1.103 183 Y CA -0.401 57.679 58.100 -0.035 0.000 1.256 183 Y CB 0.418 38.912 38.460 0.057 0.000 1.208 183 Y HN -0.190 nan 8.280 nan 0.000 0.519 184 Q N 0.556 120.163 119.800 -0.322 0.000 1.932 184 Q HA -0.370 3.971 4.340 0.001 0.000 0.407 184 Q C 1.298 176.988 176.000 -0.516 0.000 0.787 184 Q CA 1.960 57.147 55.803 -1.028 0.000 0.852 184 Q CB -1.294 27.061 28.738 -0.638 0.000 3.472 184 Q HN 0.553 nan 8.270 nan 0.000 0.793 185 N N 1.025 119.607 118.700 -0.197 0.000 2.520 185 N HA -0.134 4.606 4.740 0.001 0.000 0.185 185 N C -0.068 175.495 175.510 0.088 0.000 1.068 185 N CA 1.023 54.139 53.050 0.109 0.000 0.911 185 N CB -0.122 38.420 38.487 0.090 0.000 0.961 185 N HN 0.346 nan 8.380 nan 0.000 0.446 186 R N 1.476 122.005 120.500 0.049 0.000 4.556 186 R HA 0.171 4.512 4.340 0.001 0.000 0.197 186 R C 1.350 177.558 176.300 -0.153 0.000 1.791 186 R CA -0.256 55.846 56.100 0.003 0.000 1.526 186 R CB 0.119 30.465 30.300 0.077 0.000 1.410 186 R HN 0.249 nan 8.270 nan 0.000 0.826 187 R N 1.662 121.971 120.500 -0.318 0.000 2.091 187 R HA -0.113 4.227 4.340 0.001 0.000 0.238 187 R C -0.852 175.208 176.300 -0.401 0.000 1.136 187 R CA 1.479 57.174 56.100 -0.675 0.000 0.959 187 R CB -0.571 29.349 30.300 -0.634 0.000 0.856 187 R HN 0.232 nan 8.270 nan 0.000 0.437 188 P HA -0.108 nan 4.420 nan 0.000 0.218 188 P C 0.278 177.478 177.300 -0.168 0.000 1.148 188 P CA 1.281 64.277 63.100 -0.173 0.000 0.822 188 P CB -0.035 31.607 31.700 -0.096 0.000 0.784 189 D N -1.883 118.424 120.400 -0.155 0.000 2.144 189 D HA -0.171 4.469 4.640 0.001 0.000 0.200 189 D C 1.837 177.904 176.300 -0.387 0.000 0.978 189 D CA 1.021 54.953 54.000 -0.114 0.000 0.833 189 D CB -1.004 39.856 40.800 0.101 0.000 0.961 189 D HN 0.190 nan 8.370 nan 0.000 0.470 190 Y N 1.641 121.351 120.300 -0.983 0.000 2.128 190 Y HA -0.164 4.386 4.550 0.001 0.000 0.284 190 Y C 2.049 177.632 175.900 -0.528 0.000 1.154 190 Y CA 1.326 58.713 58.100 -1.187 0.000 1.149 190 Y CB -0.562 37.252 38.460 -1.076 0.000 0.976 190 Y HN -0.088 nan 8.280 nan 0.000 0.505 191 L N -0.228 120.627 121.223 -0.614 0.000 2.093 191 L HA -0.142 4.199 4.340 0.001 0.000 0.208 191 L C 2.792 179.436 176.870 -0.377 0.000 1.085 191 L CA 1.033 55.514 54.840 -0.598 0.000 0.755 191 L CB -0.931 40.886 42.059 -0.403 0.000 0.904 191 L HN 0.336 nan 8.230 nan 0.000 0.435 192 A N 0.041 122.761 122.820 -0.167 0.000 1.930 192 A HA -0.113 4.207 4.320 0.001 0.000 0.217 192 A C 2.477 180.085 177.584 0.040 0.000 1.175 192 A CA 1.619 53.688 52.037 0.053 0.000 0.627 192 A CB -0.581 18.459 19.000 0.068 0.000 0.815 192 A HN 0.381 nan 8.150 nan 0.000 0.443 193 A N -1.575 121.215 122.820 -0.051 0.000 2.014 193 A HA 0.090 4.411 4.320 0.001 0.000 0.218 193 A C 1.896 179.416 177.584 -0.107 0.000 1.163 193 A CA 1.174 53.220 52.037 0.014 0.000 0.652 193 A CB -0.653 18.475 19.000 0.212 0.000 0.808 193 A HN 0.615 nan 8.150 nan 0.000 0.449 194 F N -0.308 119.391 119.950 -0.417 0.000 2.161 194 F HA -0.208 4.320 4.527 0.001 0.000 0.300 194 F C 1.782 177.337 175.800 -0.407 0.000 1.089 194 F CA 1.472 59.166 58.000 -0.509 0.000 1.282 194 F CB -0.538 37.974 39.000 -0.813 0.000 1.010 194 F HN 0.439 nan 8.300 nan 0.000 0.485 195 W N 0.734 121.920 121.300 -0.190 0.000 2.387 195 W HA -0.207 4.453 4.660 0.001 0.000 0.272 195 W C 2.002 178.392 176.519 -0.215 0.000 1.224 195 W CA 0.737 57.975 57.345 -0.178 0.000 1.210 195 W CB -0.622 28.840 29.460 0.004 0.000 1.125 195 W HN -0.021 nan 8.180 nan 0.000 0.572 196 N N 0.177 118.791 118.700 -0.143 0.000 2.494 196 N HA -0.080 4.661 4.740 0.001 0.000 0.182 196 N C 1.476 176.805 175.510 -0.303 0.000 1.076 196 N CA 1.641 54.522 53.050 -0.283 0.000 0.908 196 N CB -0.055 37.997 38.487 -0.725 0.000 0.967 196 N HN 0.270 nan 8.380 nan 0.000 0.449 197 V N -3.084 116.603 119.914 -0.378 0.000 3.477 197 V HA 0.272 4.392 4.120 0.001 0.000 0.297 197 V C 0.711 176.528 176.094 -0.463 0.000 1.433 197 V CA -0.285 61.812 62.300 -0.340 0.000 1.052 197 V CB -0.084 31.591 31.823 -0.247 0.000 0.895 197 V HN -0.255 nan 8.190 nan 0.000 0.438 198 V N 3.382 122.916 119.914 -0.632 0.000 2.599 198 V HA 0.140 4.260 4.120 0.001 0.000 0.300 198 V C 0.670 176.420 176.094 -0.573 0.000 1.034 198 V CA 0.456 62.287 62.300 -0.781 0.000 1.115 198 V CB 0.481 31.645 31.823 -1.098 0.000 0.934 198 V HN 0.613 nan 8.190 nan 0.000 0.485 199 N N 4.259 122.697 118.700 -0.436 0.000 2.555 199 N HA 0.118 4.859 4.740 0.001 0.000 0.244 199 N C 0.509 175.885 175.510 -0.224 0.000 1.114 199 N CA -0.186 52.728 53.050 -0.227 0.000 0.963 199 N CB 0.247 38.681 38.487 -0.089 0.000 1.276 199 N HN 0.708 nan 8.380 nan 0.000 0.510 200 W N 1.504 122.787 121.300 -0.028 0.000 2.465 200 W HA -0.053 4.608 4.660 0.001 0.000 0.268 200 W C 1.421 177.926 176.519 -0.023 0.000 1.242 200 W CA -0.136 57.188 57.345 -0.035 0.000 1.248 200 W CB 0.379 29.784 29.460 -0.092 0.000 1.118 200 W HN 0.423 nan 8.180 nan 0.000 0.587 201 D N 0.086 120.587 120.400 0.168 0.000 2.117 201 D HA -0.200 4.441 4.640 0.001 0.000 0.198 201 D C 1.863 178.222 176.300 0.098 0.000 0.982 201 D CA 1.613 55.680 54.000 0.112 0.000 0.828 201 D CB -0.391 40.453 40.800 0.074 0.000 0.967 201 D HN 0.195 nan 8.370 nan 0.000 0.464 202 E N 0.559 120.803 120.200 0.073 0.000 2.072 202 E HA -0.097 4.254 4.350 0.001 0.000 0.190 202 E C 1.977 178.633 176.600 0.094 0.000 0.982 202 E CA 0.678 57.119 56.400 0.068 0.000 0.803 202 E CB -0.158 29.568 29.700 0.044 0.000 0.755 202 E HN 0.008 nan 8.360 nan 0.000 0.453 203 V N 0.429 120.402 119.914 0.099 0.000 2.343 203 V HA -0.252 3.868 4.120 0.001 0.000 0.247 203 V C 2.391 178.618 176.094 0.222 0.000 1.051 203 V CA 1.926 64.323 62.300 0.162 0.000 1.036 203 V CB -0.719 31.210 31.823 0.175 0.000 0.654 203 V HN 0.254 nan 8.190 nan 0.000 0.451 204 S N -0.871 114.957 115.700 0.213 0.000 2.368 204 S HA -0.224 4.246 4.470 0.001 0.000 0.225 204 S C 2.052 176.767 174.600 0.192 0.000 1.030 204 S CA 1.513 59.830 58.200 0.194 0.000 0.999 204 S CB -0.277 63.002 63.200 0.132 0.000 0.844 204 S HN 0.535 nan 8.310 nan 0.000 0.459 205 K N 0.736 121.220 120.400 0.140 0.000 2.063 205 K HA -0.057 4.263 4.320 0.001 0.000 0.208 205 K C 2.370 179.036 176.600 0.109 0.000 1.048 205 K CA 1.149 57.500 56.287 0.107 0.000 0.928 205 K CB -0.092 32.457 32.500 0.081 0.000 0.713 205 K HN 0.210 nan 8.250 nan 0.000 0.442 206 R N -0.928 119.650 120.500 0.130 0.000 2.115 206 R HA -0.150 4.190 4.340 0.001 0.000 0.230 206 R C 2.222 178.608 176.300 0.143 0.000 1.111 206 R CA 1.318 57.490 56.100 0.121 0.000 0.976 206 R CB -0.315 30.064 30.300 0.131 0.000 0.870 206 R HN 0.289 nan 8.270 nan 0.000 0.445 207 Y N 1.229 121.575 120.300 0.078 0.000 2.133 207 Y HA -0.183 4.367 4.550 0.001 0.000 0.287 207 Y C 2.296 178.226 175.900 0.049 0.000 1.134 207 Y CA 1.345 59.488 58.100 0.071 0.000 1.133 207 Y CB -0.484 38.023 38.460 0.078 0.000 0.987 207 Y HN 0.026 nan 8.280 nan 0.000 0.502 208 A N 0.711 123.561 122.820 0.051 0.000 1.908 208 A HA -0.197 4.124 4.320 0.001 0.000 0.218 208 A C 2.427 179.955 177.584 -0.093 0.000 1.181 208 A CA 2.265 54.277 52.037 -0.043 0.000 0.627 208 A CB -1.586 17.451 19.000 0.062 0.000 0.818 208 A HN 0.652 nan 8.150 nan 0.000 0.445 209 A N -0.252 122.544 122.820 -0.039 0.000 1.877 209 A HA 0.175 4.495 4.320 0.001 0.000 0.216 209 A C 2.496 180.038 177.584 -0.069 0.000 1.186 209 A CA 2.096 54.112 52.037 -0.035 0.000 0.620 209 A CB -1.057 17.943 19.000 -0.000 0.000 0.822 209 A HN 1.153 nan 8.150 nan 0.000 0.443 210 A N -1.201 121.566 122.820 -0.090 0.000 2.067 210 A HA 0.024 4.344 4.320 0.001 0.000 0.219 210 A C 1.513 179.002 177.584 -0.160 0.000 1.158 210 A CA 1.068 53.045 52.037 -0.099 0.000 0.661 210 A CB -0.129 18.834 19.000 -0.061 0.000 0.801 210 A HN 0.467 nan 8.150 nan 0.000 0.452 211 K N 0.000 120.242 120.400 -0.264 0.000 2.780 211 K HA 0.000 4.320 4.320 0.001 0.000 0.191 211 K CA 0.000 56.129 56.287 -0.264 0.000 0.838 211 K CB 0.000 32.212 32.500 -0.479 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543