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_A DATA FIRST_RESID 1 DATA SEQUENCE AAYTLPQLPY AYDALEPHID ARTMEIHHTK HHQTYVDNAN KALEGTEFAD DATA SEQUENCE LPVEQLIQQL DRVPADKKGA LRNNAGGHAN HSMFWQIMGQ GQGXXXANQP DATA SEQUENCE SGELLDAINS AFGSFDAFKQ KFEDAAKTRF GSGWAWLVVK DGKLDVVSTA DATA SEQUENCE NQDNPLMGEA IAGVSGTPIL GVDVWEHAYY LNYQNRRPDY LAAFWNVVNW DATA SEQUENCE DEVSKRYAAA KLV 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 0.000 177.540 177.584 -0.073 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 A N 0.080 122.801 122.820 -0.165 0.000 1.877 2 A HA 0.349 4.667 4.320 -0.003 0.000 0.216 2 A C 0.549 178.036 177.584 -0.161 0.000 1.186 2 A CA 1.770 53.639 52.037 -0.280 0.000 0.620 2 A CB -0.431 18.212 19.000 -0.595 0.000 0.822 2 A HN 1.111 nan 8.150 nan 0.000 0.443 3 Y N -0.844 119.452 120.300 -0.007 0.000 2.509 3 Y HA 0.554 5.103 4.550 -0.003 0.000 0.341 3 Y C 0.515 176.365 175.900 -0.082 0.000 1.038 3 Y CA -1.226 56.849 58.100 -0.042 0.000 1.089 3 Y CB 1.344 39.676 38.460 -0.212 0.000 1.241 3 Y HN 0.180 nan 8.280 nan 0.000 0.468 4 T N -0.857 113.771 114.554 0.123 0.000 2.916 4 T HA 0.578 4.926 4.350 -0.003 0.000 0.292 4 T C -1.022 173.672 174.700 -0.011 0.000 1.055 4 T CA -0.959 61.158 62.100 0.030 0.000 1.009 4 T CB 1.651 70.544 68.868 0.043 0.000 1.118 4 T HN 0.487 nan 8.240 nan 0.000 0.497 5 L N 3.673 124.846 121.223 -0.083 0.000 2.418 5 L HA 0.405 4.743 4.340 -0.003 0.000 0.274 5 L C -2.014 174.853 176.870 -0.006 0.000 1.135 5 L CA -1.238 53.503 54.840 -0.166 0.000 0.870 5 L CB -0.095 41.794 42.059 -0.284 0.000 1.154 5 L HN 0.543 nan 8.230 nan 0.000 0.462 6 P HA 0.080 nan 4.420 nan 0.000 0.278 6 P C -1.256 176.156 177.300 0.187 0.000 1.238 6 P CA -0.528 62.682 63.100 0.184 0.000 0.794 6 P CB 0.736 32.611 31.700 0.292 0.000 0.955 7 Q N 1.580 121.422 119.800 0.071 0.000 2.352 7 Q HA 0.200 4.538 4.340 -0.003 0.000 0.260 7 Q C -0.290 175.595 176.000 -0.192 0.000 0.976 7 Q CA -0.422 55.356 55.803 -0.041 0.000 0.881 7 Q CB 0.308 29.006 28.738 -0.066 0.000 1.235 7 Q HN 0.394 nan 8.270 nan 0.000 0.419 8 L N 5.218 126.150 121.223 -0.486 0.000 2.467 8 L HA 0.116 4.455 4.340 -0.003 0.000 0.270 8 L C -1.527 174.974 176.870 -0.616 0.000 1.205 8 L CA -1.589 52.824 54.840 -0.711 0.000 0.828 8 L CB 0.203 41.644 42.059 -1.030 0.000 1.101 8 L HN 0.685 nan 8.230 nan 0.000 0.479 9 P HA 0.001 nan 4.420 nan 0.000 0.242 9 P C -1.294 175.794 177.300 -0.354 0.000 1.197 9 P CA 0.753 63.586 63.100 -0.446 0.000 0.765 9 P CB -0.006 31.560 31.700 -0.224 0.000 0.936 10 Y N -4.080 116.142 120.300 -0.130 0.000 2.713 10 Y HA 0.709 5.257 4.550 -0.004 0.000 0.335 10 Y C -0.492 175.282 175.900 -0.211 0.000 1.222 10 Y CA -2.807 55.219 58.100 -0.123 0.000 1.061 10 Y CB 0.025 38.443 38.460 -0.070 0.000 1.314 10 Y HN -0.198 nan 8.280 nan 0.000 0.453 11 A N 0.236 123.090 122.820 0.057 0.000 2.346 11 A HA 0.365 4.683 4.320 -0.003 0.000 0.252 11 A C -0.047 177.542 177.584 0.008 0.000 1.089 11 A CA -0.306 51.678 52.037 -0.089 0.000 0.797 11 A CB -0.223 18.757 19.000 -0.033 0.000 1.047 11 A HN 0.812 nan 8.150 nan 0.000 0.494 12 Y N 0.333 120.660 120.300 0.044 0.000 2.315 12 Y HA -0.165 4.383 4.550 -0.003 0.000 0.288 12 Y C 1.863 177.804 175.900 0.068 0.000 1.154 12 Y CA 1.988 60.116 58.100 0.048 0.000 1.229 12 Y CB -0.258 38.215 38.460 0.022 0.000 0.980 12 Y HN 0.773 nan 8.280 nan 0.000 0.540 13 D N -1.289 119.223 120.400 0.186 0.000 2.340 13 D HA 0.138 4.776 4.640 -0.003 0.000 0.217 13 D C 1.675 178.015 176.300 0.066 0.000 1.081 13 D CA 0.643 54.712 54.000 0.114 0.000 0.842 13 D CB -0.456 40.395 40.800 0.084 0.000 0.934 13 D HN 0.156 nan 8.370 nan 0.000 0.511 14 A N 0.337 123.192 122.820 0.059 0.000 2.119 14 A HA 0.089 4.407 4.320 -0.003 0.000 0.217 14 A C 1.946 179.489 177.584 -0.068 0.000 1.153 14 A CA 0.503 52.535 52.037 -0.009 0.000 0.692 14 A CB -0.435 18.562 19.000 -0.004 0.000 0.799 14 A HN 0.353 nan 8.150 nan 0.000 0.458 15 L N -0.197 120.999 121.223 -0.045 0.000 2.667 15 L HA 0.153 4.491 4.340 -0.003 0.000 0.232 15 L C -0.025 176.887 176.870 0.071 0.000 1.138 15 L CA -0.365 54.473 54.840 -0.002 0.000 0.921 15 L CB -0.095 41.954 42.059 -0.017 0.000 1.180 15 L HN 0.218 nan 8.230 nan 0.000 0.487 16 E N 2.327 122.537 120.200 0.017 0.000 2.413 16 E HA 0.036 4.384 4.350 -0.003 0.000 0.263 16 E C -1.437 175.045 176.600 -0.197 0.000 1.015 16 E CA -0.960 55.413 56.400 -0.045 0.000 0.916 16 E CB 0.906 30.593 29.700 -0.021 0.000 0.947 16 E HN 0.042 nan 8.360 nan 0.000 0.440 17 P HA 0.029 nan 4.420 nan 0.000 0.255 17 P C 0.590 177.806 177.300 -0.140 0.000 1.248 17 P CA 0.453 63.421 63.100 -0.220 0.000 0.807 17 P CB 0.281 31.864 31.700 -0.195 0.000 1.150 18 H N 0.609 119.763 119.070 0.140 0.000 2.357 18 H HA 0.104 4.659 4.556 -0.002 0.000 0.301 18 H C 1.073 176.611 175.328 0.349 0.000 1.082 18 H CA 0.891 57.077 56.048 0.230 0.000 1.342 18 H CB 0.022 29.872 29.762 0.147 0.000 1.389 18 H HN 0.230 nan 8.280 nan 0.000 0.511 19 I N 2.977 123.764 120.570 0.361 0.000 2.498 19 I HA 0.064 4.232 4.170 -0.003 0.000 0.290 19 I C -0.389 175.862 176.117 0.223 0.000 1.032 19 I CA -1.057 60.465 61.300 0.370 0.000 1.073 19 I CB 2.375 40.630 38.000 0.426 0.000 1.251 19 I HN 0.054 nan 8.210 nan 0.000 0.426 20 D N 5.561 126.068 120.400 0.178 0.000 2.382 20 D HA 0.127 4.765 4.640 -0.003 0.000 0.245 20 D C 0.969 177.347 176.300 0.130 0.000 1.120 20 D CA -0.398 53.664 54.000 0.103 0.000 0.890 20 D CB 1.914 42.742 40.800 0.046 0.000 1.201 20 D HN 0.616 nan 8.370 nan 0.000 0.433 21 A N 2.905 125.787 122.820 0.104 0.000 1.917 21 A HA -0.274 4.044 4.320 -0.003 0.000 0.219 21 A C 2.241 179.862 177.584 0.062 0.000 1.182 21 A CA 1.822 53.930 52.037 0.118 0.000 0.633 21 A CB -0.616 18.447 19.000 0.106 0.000 0.819 21 A HN 0.729 nan 8.150 nan 0.000 0.448 22 R N -1.093 119.431 120.500 0.039 0.000 2.066 22 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 22 R C 2.242 178.559 176.300 0.029 0.000 1.131 22 R CA 1.963 58.065 56.100 0.004 0.000 0.955 22 R CB -0.645 29.660 30.300 0.009 0.000 0.851 22 R HN 0.491 nan 8.270 nan 0.000 0.432 23 T N 1.448 116.057 114.554 0.092 0.000 2.665 23 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 23 T C 1.855 176.707 174.700 0.252 0.000 1.035 23 T CA 1.688 63.888 62.100 0.166 0.000 1.151 23 T CB -0.095 68.888 68.868 0.193 0.000 0.862 23 T HN 0.175 nan 8.240 nan 0.000 0.438 24 M N 0.885 120.631 119.600 0.244 0.000 2.080 24 M HA -0.095 4.383 4.480 -0.003 0.000 0.260 24 M C 2.331 178.650 176.300 0.031 0.000 1.068 24 M CA 1.555 57.023 55.300 0.281 0.000 1.109 24 M CB -1.133 31.659 32.600 0.319 0.000 1.342 24 M HN 0.386 nan 8.290 nan 0.000 0.405 25 E N 0.573 120.572 120.200 -0.335 0.000 2.051 25 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 25 E C 2.010 178.475 176.600 -0.226 0.000 0.991 25 E CA 1.228 57.166 56.400 -0.770 0.000 0.799 25 E CB -0.009 29.217 29.700 -0.790 0.000 0.748 25 E HN 0.481 nan 8.360 nan 0.000 0.449 26 I N -0.145 120.398 120.570 -0.045 0.000 2.252 26 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 26 I C 2.513 178.766 176.117 0.226 0.000 1.102 26 I CA 1.254 62.576 61.300 0.037 0.000 1.385 26 I CB -0.464 37.566 38.000 0.051 0.000 1.064 26 I HN 0.292 nan 8.210 nan 0.000 0.414 27 H N -0.271 118.960 119.070 0.267 0.000 2.352 27 H HA -0.257 4.297 4.556 -0.003 0.000 0.299 27 H C 2.419 178.047 175.328 0.500 0.000 1.097 27 H CA 1.794 58.113 56.048 0.452 0.000 1.311 27 H CB 0.133 30.275 29.762 0.633 0.000 1.377 27 H HN 0.387 nan 8.280 nan 0.000 0.504 28 H N -0.680 118.580 119.070 0.316 0.000 2.329 28 H HA -0.078 4.476 4.556 -0.003 0.000 0.306 28 H C 2.190 177.585 175.328 0.111 0.000 1.062 28 H CA 1.724 57.875 56.048 0.171 0.000 1.364 28 H CB 0.192 29.893 29.762 -0.101 0.000 1.409 28 H HN 0.489 nan 8.280 nan 0.000 0.519 29 T N -1.668 112.862 114.554 -0.040 0.000 3.081 29 T HA 0.079 4.427 4.350 -0.003 0.000 0.255 29 T C 1.486 176.098 174.700 -0.146 0.000 1.113 29 T CA 0.127 62.137 62.100 -0.149 0.000 1.082 29 T CB 0.346 69.161 68.868 -0.089 0.000 0.939 29 T HN 0.122 nan 8.240 nan 0.000 0.506 30 K N 0.287 120.604 120.400 -0.139 0.000 2.313 30 K HA 0.251 4.569 4.320 -0.003 0.000 0.215 30 K C 2.263 178.664 176.600 -0.333 0.000 1.109 30 K CA 0.546 56.677 56.287 -0.261 0.000 0.895 30 K CB -0.605 31.681 32.500 -0.356 0.000 1.234 30 K HN 0.347 nan 8.250 nan 0.000 0.463 31 H N 0.627 119.581 119.070 -0.193 0.000 2.276 31 H HA -0.071 4.483 4.556 -0.003 0.000 0.301 31 H C 2.221 177.299 175.328 -0.417 0.000 1.073 31 H CA 1.717 57.527 56.048 -0.397 0.000 1.311 31 H CB -0.301 29.199 29.762 -0.437 0.000 1.379 31 H HN 0.424 nan 8.280 nan 0.000 0.494 32 H N 0.466 119.472 119.070 -0.105 0.000 2.321 32 H HA -0.172 4.382 4.556 -0.003 0.000 0.300 32 H C 2.526 177.840 175.328 -0.023 0.000 1.087 32 H CA 1.272 57.320 56.048 -0.000 0.000 1.319 32 H CB 0.411 30.334 29.762 0.268 0.000 1.379 32 H HN 0.159 nan 8.280 nan 0.000 0.501 33 Q N 0.253 120.027 119.800 -0.043 0.000 2.112 33 Q HA -0.137 4.202 4.340 -0.003 0.000 0.206 33 Q C 2.245 178.185 176.000 -0.100 0.000 0.987 33 Q CA 2.463 58.186 55.803 -0.132 0.000 0.858 33 Q CB -0.470 28.165 28.738 -0.171 0.000 0.905 33 Q HN 0.391 nan 8.270 nan 0.000 0.420 34 T N -0.172 114.276 114.554 -0.178 0.000 2.746 34 T HA -0.143 4.206 4.350 -0.003 0.000 0.267 34 T C 1.136 175.779 174.700 -0.095 0.000 1.039 34 T CA 1.461 63.443 62.100 -0.198 0.000 1.142 34 T CB -0.414 68.260 68.868 -0.324 0.000 0.866 34 T HN 0.335 nan 8.240 nan 0.000 0.444 35 Y N 1.084 121.419 120.300 0.059 0.000 2.181 35 Y HA -0.076 4.473 4.550 -0.002 0.000 0.288 35 Y C 2.573 178.540 175.900 0.110 0.000 1.146 35 Y CA -0.225 57.938 58.100 0.106 0.000 1.164 35 Y CB -1.296 37.253 38.460 0.147 0.000 0.982 35 Y HN 0.014 nan 8.280 nan 0.000 0.515 36 V N 0.309 120.348 119.914 0.208 0.000 2.255 36 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 36 V C 1.980 178.115 176.094 0.068 0.000 1.051 36 V CA 2.231 64.558 62.300 0.046 0.000 1.018 36 V CB -0.629 31.128 31.823 -0.110 0.000 0.641 36 V HN 0.305 nan 8.190 nan 0.000 0.445 37 D N 0.199 120.617 120.400 0.029 0.000 2.104 37 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 37 D C 2.057 178.380 176.300 0.038 0.000 0.994 37 D CA 1.306 55.312 54.000 0.011 0.000 0.830 37 D CB -0.448 40.341 40.800 -0.019 0.000 0.959 37 D HN 0.375 nan 8.370 nan 0.000 0.452 38 N N 0.361 119.104 118.700 0.071 0.000 2.270 38 N HA -0.022 4.717 4.740 -0.003 0.000 0.181 38 N C 1.684 177.260 175.510 0.109 0.000 1.016 38 N CA 0.992 54.095 53.050 0.088 0.000 0.870 38 N CB -0.284 38.271 38.487 0.113 0.000 0.979 38 N HN 0.111 nan 8.380 nan 0.000 0.431 39 A N 1.563 124.480 122.820 0.162 0.000 1.902 39 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 39 A C 2.019 179.647 177.584 0.074 0.000 1.181 39 A CA 1.323 53.473 52.037 0.188 0.000 0.623 39 A CB -0.479 18.751 19.000 0.383 0.000 0.818 39 A HN 0.206 nan 8.150 nan 0.000 0.443 40 N N 0.087 118.806 118.700 0.033 0.000 2.166 40 N HA -0.126 4.612 4.740 -0.003 0.000 0.186 40 N C 1.608 177.100 175.510 -0.030 0.000 1.019 40 N CA 1.425 54.440 53.050 -0.058 0.000 0.856 40 N CB -0.304 38.154 38.487 -0.048 0.000 0.993 40 N HN 0.569 nan 8.380 nan 0.000 0.426 41 K N 0.642 121.044 120.400 0.004 0.000 2.026 41 K HA 0.023 4.341 4.320 -0.003 0.000 0.208 41 K C 1.959 178.567 176.600 0.013 0.000 1.048 41 K CA 1.227 57.519 56.287 0.008 0.000 0.929 41 K CB -0.117 32.394 32.500 0.018 0.000 0.713 41 K HN 0.119 nan 8.250 nan 0.000 0.439 42 A N 0.942 123.777 122.820 0.025 0.000 2.067 42 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 42 A C 1.947 179.545 177.584 0.024 0.000 1.158 42 A CA 1.070 53.124 52.037 0.029 0.000 0.661 42 A CB -0.316 18.709 19.000 0.041 0.000 0.801 42 A HN 0.156 nan 8.150 nan 0.000 0.452 43 L N -1.190 120.035 121.223 0.005 0.000 2.477 43 L HA -0.003 4.335 4.340 -0.003 0.000 0.220 43 L C 2.278 179.149 176.870 0.002 0.000 1.106 43 L CA 0.815 55.657 54.840 0.003 0.000 0.851 43 L CB -0.199 41.814 42.059 -0.077 0.000 0.994 43 L HN 0.456 nan 8.230 nan 0.000 0.462 44 E N 1.669 121.862 120.200 -0.012 0.000 2.086 44 E HA -0.223 4.125 4.350 -0.003 0.000 0.205 44 E C 1.551 178.153 176.600 0.004 0.000 1.027 44 E CA 1.768 58.161 56.400 -0.012 0.000 0.830 44 E CB -0.329 29.365 29.700 -0.010 0.000 0.751 44 E HN 0.268 nan 8.360 nan 0.000 0.456 45 G N -0.017 108.795 108.800 0.020 0.000 4.084 45 G HA2 0.346 4.304 3.960 -0.003 0.000 0.293 45 G HA3 0.346 4.304 3.960 -0.003 0.000 0.293 45 G C -0.404 174.526 174.900 0.051 0.000 1.303 45 G CA 0.211 45.327 45.100 0.026 0.000 1.289 45 G HN 0.374 nan 8.290 nan 0.000 0.609 46 T N -3.730 110.863 114.554 0.065 0.000 2.812 46 T HA 0.492 4.841 4.350 -0.003 0.000 0.294 46 T C -0.124 174.601 174.700 0.041 0.000 1.159 46 T CA -0.649 61.525 62.100 0.122 0.000 1.008 46 T CB 2.215 71.258 68.868 0.292 0.000 1.289 46 T HN -0.129 nan 8.240 nan 0.000 0.514 47 E N -0.322 119.838 120.200 -0.066 0.000 2.419 47 E HA 0.373 4.721 4.350 -0.003 0.000 0.190 47 E C -0.274 176.073 176.600 -0.421 0.000 1.040 47 E CA -0.029 56.210 56.400 -0.267 0.000 0.900 47 E CB -0.314 29.163 29.700 -0.372 0.000 1.054 47 E HN 0.618 nan 8.360 nan 0.000 0.462 48 F N -0.906 119.040 119.950 -0.005 0.000 2.678 48 F HA 0.341 4.866 4.527 -0.004 0.000 0.305 48 F C 1.926 177.718 175.800 -0.013 0.000 1.090 48 F CA -0.119 57.884 58.000 0.005 0.000 1.272 48 F CB 0.297 39.307 39.000 0.017 0.000 1.060 48 F HN 0.099 nan 8.300 nan 0.000 0.576 49 A N -0.306 122.560 122.820 0.075 0.000 2.067 49 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 49 A C 1.602 179.173 177.584 -0.021 0.000 1.158 49 A CA 1.698 53.719 52.037 -0.028 0.000 0.661 49 A CB -0.389 18.579 19.000 -0.053 0.000 0.801 49 A HN 0.167 nan 8.150 nan 0.000 0.452 50 D N -0.691 119.718 120.400 0.016 0.000 2.350 50 D HA 0.182 4.821 4.640 -0.003 0.000 0.213 50 D C 0.287 176.633 176.300 0.077 0.000 1.031 50 D CA 0.089 54.108 54.000 0.031 0.000 0.861 50 D CB 0.062 40.864 40.800 0.004 0.000 0.926 50 D HN 0.362 nan 8.370 nan 0.000 0.520 51 L N 1.905 123.199 121.223 0.119 0.000 2.397 51 L HA 0.229 4.567 4.340 -0.003 0.000 0.271 51 L C -1.946 175.049 176.870 0.208 0.000 1.148 51 L CA -1.661 53.270 54.840 0.152 0.000 0.825 51 L CB 0.353 42.525 42.059 0.188 0.000 1.117 51 L HN -0.284 nan 8.230 nan 0.000 0.456 52 P HA -0.075 nan 4.420 nan 0.000 0.267 52 P C 0.726 178.121 177.300 0.158 0.000 1.200 52 P CA -0.059 63.135 63.100 0.156 0.000 0.772 52 P CB 0.793 32.543 31.700 0.084 0.000 0.855 53 V N 2.943 122.921 119.914 0.107 0.000 2.392 53 V HA -0.239 3.879 4.120 -0.003 0.000 0.249 53 V C 2.077 178.156 176.094 -0.024 0.000 1.059 53 V CA 2.362 64.665 62.300 0.005 0.000 1.051 53 V CB -0.922 30.695 31.823 -0.343 0.000 0.658 53 V HN 0.722 nan 8.190 nan 0.000 0.455 54 E N -1.175 118.993 120.200 -0.053 0.000 2.268 54 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 54 E C 1.833 178.417 176.600 -0.027 0.000 0.995 54 E CA 1.163 57.523 56.400 -0.066 0.000 0.836 54 E CB -0.371 29.285 29.700 -0.075 0.000 0.763 54 E HN 0.623 nan 8.360 nan 0.000 0.491 55 Q N 0.421 120.232 119.800 0.018 0.000 2.123 55 Q HA 0.047 4.385 4.340 -0.003 0.000 0.196 55 Q C 2.393 178.430 176.000 0.062 0.000 0.958 55 Q CA 0.530 56.356 55.803 0.039 0.000 0.841 55 Q CB -0.451 28.324 28.738 0.061 0.000 0.915 55 Q HN 0.291 nan 8.270 nan 0.000 0.455 56 L N 1.832 123.114 121.223 0.097 0.000 2.012 56 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 56 L C 2.198 179.089 176.870 0.034 0.000 1.073 56 L CA 1.583 56.493 54.840 0.116 0.000 0.748 56 L CB -0.662 41.511 42.059 0.190 0.000 0.891 56 L HN 0.322 nan 8.230 nan 0.000 0.431 57 I N -3.109 117.464 120.570 0.004 0.000 2.756 57 I HA -0.206 3.963 4.170 -0.003 0.000 0.262 57 I C 1.810 177.898 176.117 -0.049 0.000 1.225 57 I CA 1.135 62.412 61.300 -0.040 0.000 1.472 57 I CB -0.657 37.296 38.000 -0.078 0.000 1.094 57 I HN 0.387 nan 8.210 nan 0.000 0.454 58 Q N 0.880 120.661 119.800 -0.031 0.000 2.425 58 Q HA 0.067 4.405 4.340 -0.003 0.000 0.204 58 Q C 0.867 176.862 176.000 -0.007 0.000 0.933 58 Q CA 0.428 56.214 55.803 -0.027 0.000 0.939 58 Q CB 0.223 28.948 28.738 -0.022 0.000 1.044 58 Q HN 0.692 nan 8.270 nan 0.000 0.513 59 Q N -0.104 119.696 119.800 0.001 0.000 2.141 59 Q HA 0.199 4.538 4.340 -0.003 0.000 0.248 59 Q C 1.007 176.975 176.000 -0.054 0.000 0.834 59 Q CA -0.138 55.675 55.803 0.017 0.000 1.096 59 Q CB 0.682 29.483 28.738 0.105 0.000 1.189 59 Q HN 0.315 nan 8.270 nan 0.000 0.471 60 L N 0.285 121.465 121.223 -0.072 0.000 2.362 60 L HA -0.157 4.181 4.340 -0.003 0.000 0.219 60 L C 1.207 178.018 176.870 -0.099 0.000 1.134 60 L CA 0.796 55.569 54.840 -0.111 0.000 0.807 60 L CB -0.005 42.008 42.059 -0.076 0.000 0.927 60 L HN 0.222 nan 8.230 nan 0.000 0.447 61 D N 0.018 120.385 120.400 -0.054 0.000 2.224 61 D HA -0.099 4.539 4.640 -0.003 0.000 0.205 61 D C 2.256 178.543 176.300 -0.021 0.000 0.965 61 D CA 0.780 54.762 54.000 -0.030 0.000 0.852 61 D CB -0.003 40.792 40.800 -0.007 0.000 0.947 61 D HN 0.262 nan 8.370 nan 0.000 0.494 62 R N 0.687 121.180 120.500 -0.011 0.000 2.115 62 R HA -0.022 4.316 4.340 -0.003 0.000 0.230 62 R C 1.150 177.465 176.300 0.025 0.000 1.111 62 R CA 0.267 56.414 56.100 0.080 0.000 0.976 62 R CB -0.237 30.207 30.300 0.238 0.000 0.870 62 R HN 0.170 nan 8.270 nan 0.000 0.445 63 V N 0.455 120.196 119.914 -0.288 0.000 2.924 63 V HA 0.227 4.345 4.120 -0.003 0.000 0.305 63 V C -2.303 173.724 176.094 -0.112 0.000 1.073 63 V CA -2.277 59.760 62.300 -0.439 0.000 1.098 63 V CB 0.483 31.937 31.823 -0.615 0.000 1.000 63 V HN -0.060 nan 8.190 nan 0.000 0.484 64 P HA 0.166 nan 4.420 nan 0.000 0.264 64 P C 0.727 178.019 177.300 -0.014 0.000 1.183 64 P CA 0.717 63.824 63.100 0.013 0.000 0.763 64 P CB 0.685 32.409 31.700 0.040 0.000 0.807 65 A N 3.619 126.438 122.820 -0.001 0.000 1.986 65 A HA -0.245 4.073 4.320 -0.003 0.000 0.220 65 A C 1.576 179.159 177.584 -0.001 0.000 1.171 65 A CA 2.266 54.301 52.037 -0.004 0.000 0.640 65 A CB -1.357 17.645 19.000 0.005 0.000 0.811 65 A HN 0.710 nan 8.150 nan 0.000 0.451 66 D N -1.128 119.275 120.400 0.005 0.000 2.312 66 D HA -0.080 4.558 4.640 -0.003 0.000 0.211 66 D C 1.561 177.865 176.300 0.008 0.000 0.964 66 D CA 0.895 54.901 54.000 0.010 0.000 0.877 66 D CB 0.060 40.869 40.800 0.015 0.000 0.924 66 D HN 0.292 nan 8.370 nan 0.000 0.515 67 K N 0.223 120.620 120.400 -0.004 0.000 2.354 67 K HA 0.071 4.389 4.320 -0.003 0.000 0.194 67 K C 1.685 178.270 176.600 -0.025 0.000 1.038 67 K CA -0.019 56.262 56.287 -0.010 0.000 1.052 67 K CB 0.314 32.801 32.500 -0.021 0.000 0.861 67 K HN 0.171 nan 8.250 nan 0.000 0.535 68 K N 1.296 121.676 120.400 -0.033 0.000 2.009 68 K HA -0.146 4.172 4.320 -0.003 0.000 0.210 68 K C 2.048 178.640 176.600 -0.013 0.000 1.049 68 K CA 1.844 58.106 56.287 -0.042 0.000 0.929 68 K CB -0.320 32.158 32.500 -0.037 0.000 0.714 68 K HN 0.161 nan 8.250 nan 0.000 0.440 69 G N 0.228 109.032 108.800 0.007 0.000 2.421 69 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.216 69 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.216 69 G C 1.589 176.516 174.900 0.045 0.000 1.171 69 G CA 0.983 46.100 45.100 0.028 0.000 0.775 69 G HN 0.467 nan 8.290 nan 0.000 0.543 70 A N 0.330 123.177 122.820 0.044 0.000 1.933 70 A HA 0.101 4.419 4.320 -0.003 0.000 0.218 70 A C 2.445 180.070 177.584 0.069 0.000 1.175 70 A CA 1.310 53.385 52.037 0.065 0.000 0.628 70 A CB -0.342 18.692 19.000 0.056 0.000 0.814 70 A HN 0.368 nan 8.150 nan 0.000 0.444 71 L N -1.450 119.796 121.223 0.039 0.000 2.095 71 L HA -0.086 4.252 4.340 -0.003 0.000 0.204 71 L C 2.730 179.619 176.870 0.033 0.000 1.080 71 L CA 1.289 56.153 54.840 0.040 0.000 0.759 71 L CB -0.487 41.564 42.059 -0.013 0.000 0.914 71 L HN 0.478 nan 8.230 nan 0.000 0.439 72 R N 0.622 121.130 120.500 0.013 0.000 2.112 72 R HA -0.231 4.107 4.340 -0.003 0.000 0.242 72 R C 2.044 178.359 176.300 0.025 0.000 1.137 72 R CA 2.287 58.392 56.100 0.010 0.000 0.944 72 R CB -0.171 30.137 30.300 0.014 0.000 0.857 72 R HN 0.387 nan 8.270 nan 0.000 0.435 73 N N 0.187 118.923 118.700 0.059 0.000 2.135 73 N HA -0.092 4.646 4.740 -0.003 0.000 0.186 73 N C 1.302 176.830 175.510 0.030 0.000 1.027 73 N CA 1.327 54.425 53.050 0.081 0.000 0.849 73 N CB -0.370 38.207 38.487 0.151 0.000 1.002 73 N HN 0.360 nan 8.380 nan 0.000 0.425 74 N N 0.597 119.357 118.700 0.100 0.000 2.368 74 N HA 0.093 4.831 4.740 -0.003 0.000 0.178 74 N C 1.638 177.237 175.510 0.149 0.000 1.021 74 N CA 0.676 53.828 53.050 0.170 0.000 0.875 74 N CB -0.098 38.534 38.487 0.241 0.000 1.020 74 N HN 0.124 nan 8.380 nan 0.000 0.433 75 A N 1.186 124.093 122.820 0.145 0.000 1.902 75 A HA 0.002 4.320 4.320 -0.003 0.000 0.217 75 A C 2.326 179.913 177.584 0.005 0.000 1.181 75 A CA 1.953 54.076 52.037 0.144 0.000 0.623 75 A CB -1.205 17.891 19.000 0.159 0.000 0.818 75 A HN 0.338 nan 8.150 nan 0.000 0.443 76 G N -0.450 108.322 108.800 -0.048 0.000 2.446 76 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.217 76 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.217 76 G C 1.581 176.346 174.900 -0.225 0.000 1.168 76 G CA 1.311 46.330 45.100 -0.134 0.000 0.771 76 G HN 0.729 nan 8.290 nan 0.000 0.551 77 G N 0.042 108.652 108.800 -0.316 0.000 2.469 77 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.219 77 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.219 77 G C 1.645 176.470 174.900 -0.124 0.000 1.150 77 G CA 1.579 46.320 45.100 -0.599 0.000 0.763 77 G HN 0.577 nan 8.290 nan 0.000 0.561 78 H N 1.252 120.275 119.070 -0.079 0.000 2.326 78 H HA 0.187 4.742 4.556 -0.002 0.000 0.301 78 H C 2.675 177.955 175.328 -0.079 0.000 1.081 78 H CA 1.796 57.870 56.048 0.044 0.000 1.334 78 H CB -0.563 29.208 29.762 0.015 0.000 1.385 78 H HN 0.261 nan 8.280 nan 0.000 0.504 79 A N 0.795 123.431 122.820 -0.307 0.000 1.883 79 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 79 A C 2.290 179.665 177.584 -0.347 0.000 1.186 79 A CA 1.882 53.702 52.037 -0.361 0.000 0.624 79 A CB -0.557 18.276 19.000 -0.279 0.000 0.822 79 A HN 0.562 nan 8.150 nan 0.000 0.444 80 N N -0.464 117.979 118.700 -0.428 0.000 2.084 80 N HA -0.140 4.598 4.740 -0.003 0.000 0.190 80 N C 1.550 176.650 175.510 -0.684 0.000 1.030 80 N CA 1.944 54.559 53.050 -0.724 0.000 0.849 80 N CB -0.729 36.998 38.487 -1.267 0.000 1.012 80 N HN 0.740 nan 8.380 nan 0.000 0.423 81 H N -0.149 118.612 119.070 -0.514 0.000 2.395 81 H HA 0.175 4.730 4.556 -0.002 0.000 0.299 81 H C 2.123 177.061 175.328 -0.650 0.000 1.070 81 H CA 1.249 56.904 56.048 -0.654 0.000 1.356 81 H CB -0.033 29.202 29.762 -0.879 0.000 1.401 81 H HN 0.098 nan 8.280 nan 0.000 0.524 82 S N 0.221 115.807 115.700 -0.189 0.000 2.370 82 S HA -0.225 4.243 4.470 -0.003 0.000 0.226 82 S C 2.141 176.756 174.600 0.025 0.000 1.033 82 S CA 1.441 59.694 58.200 0.088 0.000 1.011 82 S CB -0.209 62.965 63.200 -0.045 0.000 0.852 82 S HN 0.407 nan 8.310 nan 0.000 0.457 83 M N 0.027 119.588 119.600 -0.065 0.000 2.099 83 M HA -0.089 4.390 4.480 -0.003 0.000 0.262 83 M C 1.930 178.289 176.300 0.098 0.000 1.067 83 M CA 1.491 56.805 55.300 0.023 0.000 1.124 83 M CB -0.281 32.335 32.600 0.026 0.000 1.353 83 M HN 0.315 nan 8.290 nan 0.000 0.410 84 F N 0.542 120.386 119.950 -0.176 0.000 2.063 84 F HA -0.283 4.242 4.527 -0.005 0.000 0.298 84 F C 1.498 177.318 175.800 0.034 0.000 1.109 84 F CA 1.990 59.916 58.000 -0.123 0.000 1.212 84 F CB -1.049 37.755 39.000 -0.327 0.000 0.973 84 F HN 0.294 nan 8.300 nan 0.000 0.480 85 W N 0.129 121.547 121.300 0.197 0.000 2.363 85 W HA -0.184 4.475 4.660 -0.001 0.000 0.296 85 W C 2.424 178.997 176.519 0.090 0.000 1.212 85 W CA 0.841 58.244 57.345 0.096 0.000 1.260 85 W CB -0.763 28.745 29.460 0.080 0.000 1.131 85 W HN 0.078 nan 8.180 nan 0.000 0.530 86 Q N 0.028 119.986 119.800 0.264 0.000 2.311 86 Q HA -0.083 4.255 4.340 -0.003 0.000 0.203 86 Q C 1.759 177.836 176.000 0.128 0.000 0.954 86 Q CA 0.952 56.862 55.803 0.178 0.000 0.885 86 Q CB -0.188 28.630 28.738 0.133 0.000 0.963 86 Q HN 0.484 nan 8.270 nan 0.000 0.471 87 I N -3.406 117.223 120.570 0.098 0.000 3.793 87 I HA 0.182 4.350 4.170 -0.003 0.000 0.315 87 I C 0.338 176.400 176.117 -0.091 0.000 1.275 87 I CA 0.358 61.665 61.300 0.013 0.000 1.214 87 I CB 0.029 38.057 38.000 0.047 0.000 1.018 87 I HN -0.100 nan 8.210 nan 0.000 0.439 88 M N 0.629 120.212 119.600 -0.029 0.000 2.705 88 M HA 0.806 5.284 4.480 -0.003 0.000 0.311 88 M C 0.161 176.424 176.300 -0.061 0.000 1.214 88 M CA -0.524 54.695 55.300 -0.136 0.000 0.920 88 M CB 2.123 34.620 32.600 -0.171 0.000 1.687 88 M HN 0.203 nan 8.290 nan 0.000 0.481 89 G N 0.399 109.060 108.800 -0.231 0.000 2.601 89 G HA2 0.357 4.315 3.960 -0.003 0.000 0.291 89 G HA3 0.357 4.315 3.960 -0.003 0.000 0.291 89 G C -2.360 172.391 174.900 -0.250 0.000 1.456 89 G CA -0.606 44.364 45.100 -0.217 0.000 0.804 89 G HN 0.642 nan 8.290 nan 0.000 0.499 90 Q N -0.244 119.443 119.800 -0.188 0.000 2.230 90 Q HA 0.489 4.827 4.340 -0.003 0.000 0.248 90 Q C 0.975 176.954 176.000 -0.035 0.000 0.915 90 Q CA 0.372 56.111 55.803 -0.107 0.000 0.900 90 Q CB 1.043 29.734 28.738 -0.078 0.000 1.229 90 Q HN 2.040 nan 8.270 nan 0.000 0.439 91 G N 2.936 111.733 108.800 -0.005 0.000 2.323 91 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.292 91 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.292 91 G C -0.211 174.696 174.900 0.011 0.000 1.040 91 G CA 0.154 45.263 45.100 0.015 0.000 0.942 91 G HN 0.540 nan 8.290 nan 0.000 0.506 92 Q N -0.195 119.604 119.800 -0.001 0.000 2.293 92 Q HA 0.551 4.889 4.340 -0.003 0.000 0.251 92 Q C 1.013 177.034 176.000 0.036 0.000 0.930 92 Q CA 0.840 56.649 55.803 0.010 0.000 0.893 92 Q CB 1.240 29.965 28.738 -0.022 0.000 1.215 92 Q HN 1.760 nan 8.270 nan 0.000 0.425 98 N N 1.366 120.106 118.700 0.066 0.000 2.452 98 N HA 0.466 5.204 4.740 -0.003 0.000 0.266 98 N C -0.143 175.395 175.510 0.046 0.000 1.175 98 N CA 0.966 54.079 53.050 0.106 0.000 0.945 98 N CB 0.078 38.673 38.487 0.180 0.000 1.063 98 N HN 0.763 nan 8.380 nan 0.000 0.472 99 Q N 2.229 121.865 119.800 -0.274 0.000 2.575 99 Q HA 0.590 4.928 4.340 -0.003 0.000 0.290 99 Q C -3.109 172.188 176.000 -1.171 0.000 0.963 99 Q CA -1.604 53.530 55.803 -1.116 0.000 0.783 99 Q CB 1.929 29.915 28.738 -1.253 0.000 1.467 99 Q HN 0.253 nan 8.270 nan 0.000 0.402 100 P HA 0.232 nan 4.420 nan 0.000 0.277 100 P C -0.769 176.185 177.300 -0.576 0.000 1.271 100 P CA -0.169 62.394 63.100 -0.895 0.000 0.795 100 P CB 1.388 32.517 31.700 -0.951 0.000 1.101 101 S N -2.582 112.925 115.700 -0.321 0.000 2.794 101 S HA 0.758 5.226 4.470 -0.003 0.000 0.299 101 S C 0.450 174.957 174.600 -0.156 0.000 1.179 101 S CA 0.010 58.072 58.200 -0.230 0.000 0.838 101 S CB 0.788 63.892 63.200 -0.162 0.000 1.206 101 S HN 0.892 nan 8.310 nan 0.000 0.523 102 G N 1.196 109.930 108.800 -0.110 0.000 2.566 102 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.280 102 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.280 102 G C 0.544 175.406 174.900 -0.062 0.000 1.225 102 G CA 0.575 45.638 45.100 -0.063 0.000 0.966 102 G HN 0.821 nan 8.290 nan 0.000 0.560 103 E N -0.288 119.906 120.200 -0.010 0.000 2.110 103 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 103 E C 2.701 179.261 176.600 -0.066 0.000 0.988 103 E CA 1.506 57.925 56.400 0.033 0.000 0.804 103 E CB -0.215 29.575 29.700 0.150 0.000 0.745 103 E HN 0.451 nan 8.360 nan 0.000 0.458 104 L N 1.072 122.201 121.223 -0.155 0.000 2.046 104 L HA -0.130 4.209 4.340 -0.003 0.000 0.208 104 L C 2.305 178.953 176.870 -0.370 0.000 1.077 104 L CA 1.233 55.811 54.840 -0.436 0.000 0.747 104 L CB -0.626 41.264 42.059 -0.282 0.000 0.896 104 L HN 0.094 nan 8.230 nan 0.000 0.432 105 L N -0.409 120.642 121.223 -0.287 0.000 2.046 105 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 105 L C 2.067 178.830 176.870 -0.178 0.000 1.077 105 L CA 1.808 56.481 54.840 -0.278 0.000 0.747 105 L CB -1.059 40.826 42.059 -0.291 0.000 0.896 105 L HN 0.309 nan 8.230 nan 0.000 0.432 106 D N 0.033 120.350 120.400 -0.138 0.000 2.123 106 D HA -0.200 4.438 4.640 -0.003 0.000 0.196 106 D C 2.173 178.421 176.300 -0.086 0.000 0.992 106 D CA 1.666 55.615 54.000 -0.085 0.000 0.833 106 D CB -0.189 40.581 40.800 -0.049 0.000 0.954 106 D HN 0.513 nan 8.370 nan 0.000 0.455 107 A N 0.617 123.357 122.820 -0.134 0.000 1.898 107 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 107 A C 2.414 179.920 177.584 -0.129 0.000 1.181 107 A CA 0.793 52.749 52.037 -0.136 0.000 0.620 107 A CB -0.641 18.198 19.000 -0.268 0.000 0.819 107 A HN 0.189 nan 8.150 nan 0.000 0.442 108 I N 0.084 120.580 120.570 -0.123 0.000 2.179 108 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 108 I C 2.104 178.288 176.117 0.110 0.000 1.088 108 I CA 1.215 62.550 61.300 0.059 0.000 1.357 108 I CB -0.481 37.491 38.000 -0.047 0.000 1.051 108 I HN 0.301 nan 8.210 nan 0.000 0.409 109 N N 0.289 119.001 118.700 0.020 0.000 2.104 109 N HA -0.193 4.545 4.740 -0.003 0.000 0.190 109 N C 2.000 177.510 175.510 -0.000 0.000 1.024 109 N CA 1.629 54.694 53.050 0.025 0.000 0.853 109 N CB -0.478 38.003 38.487 -0.010 0.000 1.008 109 N HN 0.219 nan 8.380 nan 0.000 0.424 110 S N 0.128 115.803 115.700 -0.042 0.000 2.356 110 S HA 0.006 4.474 4.470 -0.003 0.000 0.223 110 S C 1.900 176.424 174.600 -0.127 0.000 1.032 110 S CA 1.308 59.468 58.200 -0.065 0.000 1.005 110 S CB -0.199 62.964 63.200 -0.062 0.000 0.867 110 S HN 0.410 nan 8.310 nan 0.000 0.449 111 A N -0.540 122.129 122.820 -0.252 0.000 1.930 111 A HA 0.255 4.574 4.320 -0.003 0.000 0.215 111 A C 1.457 178.677 177.584 -0.605 0.000 1.176 111 A CA 1.003 52.699 52.037 -0.567 0.000 0.632 111 A CB -0.408 17.982 19.000 -1.016 0.000 0.819 111 A HN 0.619 nan 8.150 nan 0.000 0.445 112 F N -2.658 117.328 119.950 0.060 0.000 2.784 112 F HA 0.424 4.957 4.527 0.010 0.000 0.323 112 F C 1.823 177.655 175.800 0.054 0.000 1.085 112 F CA 0.318 58.370 58.000 0.086 0.000 1.196 112 F CB 0.645 39.744 39.000 0.166 0.000 1.053 112 F HN 0.369 nan 8.300 nan 0.000 0.578 113 G N 0.471 109.368 108.800 0.163 0.000 2.349 113 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.213 113 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.213 113 G C 0.245 175.197 174.900 0.087 0.000 1.044 113 G CA 0.101 45.259 45.100 0.096 0.000 0.633 113 G HN 0.822 nan 8.290 nan 0.000 0.506 114 S N -1.521 114.256 115.700 0.129 0.000 2.611 114 S HA 0.576 5.044 4.470 -0.003 0.000 0.270 114 S C 0.213 174.900 174.600 0.144 0.000 1.131 114 S CA 0.367 58.626 58.200 0.099 0.000 0.826 114 S CB 0.808 64.038 63.200 0.050 0.000 1.095 114 S HN 1.285 nan 8.310 nan 0.000 0.461 115 F N 1.795 121.711 119.950 -0.056 0.000 2.134 115 F HA -0.002 4.521 4.527 -0.007 0.000 0.299 115 F C 1.685 177.424 175.800 -0.101 0.000 1.097 115 F CA 2.185 60.126 58.000 -0.098 0.000 1.264 115 F CB -0.529 38.332 39.000 -0.231 0.000 1.001 115 F HN 0.697 nan 8.300 nan 0.000 0.479 116 D N 0.357 120.646 120.400 -0.185 0.000 2.117 116 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 116 D C 2.402 178.535 176.300 -0.279 0.000 0.987 116 D CA 1.506 55.320 54.000 -0.310 0.000 0.829 116 D CB -0.712 39.996 40.800 -0.152 0.000 0.961 116 D HN 0.371 nan 8.370 nan 0.000 0.460 117 A N 0.471 123.215 122.820 -0.125 0.000 1.933 117 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 117 A C 2.083 179.595 177.584 -0.119 0.000 1.175 117 A CA 1.066 53.063 52.037 -0.066 0.000 0.628 117 A CB -0.965 18.064 19.000 0.048 0.000 0.814 117 A HN 0.289 nan 8.150 nan 0.000 0.444 118 F N 0.937 120.715 119.950 -0.286 0.000 2.102 118 F HA -0.151 4.378 4.527 0.003 0.000 0.298 118 F C 2.032 177.549 175.800 -0.472 0.000 1.105 118 F CA 2.128 59.806 58.000 -0.536 0.000 1.239 118 F CB -0.288 38.375 39.000 -0.560 0.000 0.991 118 F HN 0.108 nan 8.300 nan 0.000 0.474 119 K N -0.214 119.548 120.400 -1.062 0.000 2.057 119 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 119 K C 2.187 178.509 176.600 -0.463 0.000 1.049 119 K CA 1.471 57.066 56.287 -1.153 0.000 0.931 119 K CB -0.344 31.297 32.500 -1.432 0.000 0.714 119 K HN 0.353 nan 8.250 nan 0.000 0.440 120 Q N 1.031 120.616 119.800 -0.358 0.000 2.061 120 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 120 Q C 2.073 177.992 176.000 -0.134 0.000 0.984 120 Q CA 1.564 57.263 55.803 -0.175 0.000 0.846 120 Q CB -0.145 28.514 28.738 -0.133 0.000 0.902 120 Q HN 0.153 nan 8.270 nan 0.000 0.421 121 K N -0.047 120.246 120.400 -0.178 0.000 2.057 121 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 121 K C 1.851 178.390 176.600 -0.102 0.000 1.050 121 K CA 0.962 57.183 56.287 -0.109 0.000 0.935 121 K CB -0.463 31.983 32.500 -0.089 0.000 0.715 121 K HN 0.090 nan 8.250 nan 0.000 0.439 122 F N 1.621 121.340 119.950 -0.385 0.000 2.146 122 F HA -0.044 4.480 4.527 -0.006 0.000 0.298 122 F C 1.782 177.496 175.800 -0.143 0.000 1.096 122 F CA 1.579 59.418 58.000 -0.268 0.000 1.275 122 F CB 0.004 38.744 39.000 -0.433 0.000 1.008 122 F HN 0.127 nan 8.300 nan 0.000 0.480 123 E N -0.067 120.179 120.200 0.077 0.000 2.110 123 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 123 E C 1.734 178.258 176.600 -0.127 0.000 0.988 123 E CA 1.394 57.780 56.400 -0.023 0.000 0.804 123 E CB -0.223 29.521 29.700 0.073 0.000 0.745 123 E HN 0.451 nan 8.360 nan 0.000 0.458 124 D N 0.439 120.777 120.400 -0.102 0.000 2.117 124 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 124 D C 1.877 178.106 176.300 -0.119 0.000 0.982 124 D CA 1.255 55.200 54.000 -0.091 0.000 0.828 124 D CB -0.274 40.492 40.800 -0.056 0.000 0.967 124 D HN 0.152 nan 8.370 nan 0.000 0.464 125 A N 0.924 123.648 122.820 -0.159 0.000 1.933 125 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 125 A C 2.277 179.713 177.584 -0.246 0.000 1.175 125 A CA 2.125 54.057 52.037 -0.175 0.000 0.628 125 A CB -0.618 18.272 19.000 -0.183 0.000 0.814 125 A HN 0.236 nan 8.150 nan 0.000 0.444 126 A N -0.470 122.127 122.820 -0.372 0.000 1.968 126 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 126 A C 2.095 179.527 177.584 -0.254 0.000 1.169 126 A CA 1.576 53.380 52.037 -0.389 0.000 0.638 126 A CB -0.311 18.374 19.000 -0.525 0.000 0.812 126 A HN 0.512 nan 8.150 nan 0.000 0.446 127 K N -0.520 119.762 120.400 -0.196 0.000 2.155 127 K HA -0.072 4.246 4.320 -0.003 0.000 0.203 127 K C 1.813 178.367 176.600 -0.077 0.000 1.052 127 K CA 1.616 57.822 56.287 -0.135 0.000 0.948 127 K CB -0.154 32.282 32.500 -0.106 0.000 0.728 127 K HN 0.688 nan 8.250 nan 0.000 0.448 128 T N -1.301 113.212 114.554 -0.068 0.000 3.107 128 T HA 0.066 4.414 4.350 -0.003 0.000 0.249 128 T C 0.809 175.515 174.700 0.010 0.000 1.096 128 T CA -0.290 61.801 62.100 -0.014 0.000 1.012 128 T CB 0.040 68.896 68.868 -0.021 0.000 0.977 128 T HN -0.126 nan 8.240 nan 0.000 0.527 129 R N 1.826 122.302 120.500 -0.040 0.000 2.357 129 R HA 0.296 4.635 4.340 -0.003 0.000 0.330 129 R C -1.023 175.273 176.300 -0.007 0.000 1.102 129 R CA -1.836 54.245 56.100 -0.032 0.000 0.974 129 R CB -1.664 28.574 30.300 -0.104 0.000 1.002 129 R HN 0.364 nan 8.270 nan 0.000 0.463 130 F N 5.092 124.984 119.950 -0.097 0.000 2.438 130 F HA 0.486 5.011 4.527 -0.004 0.000 0.356 130 F C 1.185 176.907 175.800 -0.131 0.000 1.099 130 F CA 1.412 59.353 58.000 -0.098 0.000 1.185 130 F CB 0.715 39.671 39.000 -0.074 0.000 1.115 130 F HN 0.873 nan 8.300 nan 0.000 0.526 131 G N 3.314 111.711 108.800 -0.672 0.000 2.499 131 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.232 131 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.232 131 G C -0.809 173.793 174.900 -0.495 0.000 1.251 131 G CA -0.441 44.336 45.100 -0.539 0.000 0.917 131 G HN 0.832 nan 8.290 nan 0.000 0.580 132 S N 0.481 115.811 115.700 -0.617 0.000 2.586 132 S HA 0.811 5.279 4.470 -0.003 0.000 0.274 132 S C 0.769 174.996 174.600 -0.621 0.000 1.281 132 S CA 0.924 58.534 58.200 -0.983 0.000 1.035 132 S CB 1.191 63.202 63.200 -1.982 0.000 0.962 132 S HN 2.290 nan 8.310 nan 0.000 0.512 133 G N 0.565 109.081 108.800 -0.474 0.000 2.360 133 G HA2 0.413 4.371 3.960 -0.003 0.000 0.276 133 G HA3 0.413 4.371 3.960 -0.003 0.000 0.276 133 G C -2.610 172.221 174.900 -0.115 0.000 1.256 133 G CA -0.875 44.232 45.100 0.012 0.000 0.890 133 G HN 0.560 nan 8.290 nan 0.000 0.486 134 W N -0.082 121.113 121.300 -0.175 0.000 3.127 134 W HA 0.763 5.421 4.660 -0.003 0.000 0.330 134 W C 0.072 176.206 176.519 -0.642 0.000 1.187 134 W CA -0.099 56.927 57.345 -0.532 0.000 1.198 134 W CB 2.388 31.365 29.460 -0.805 0.000 1.408 134 W HN 0.941 nan 8.180 nan 0.000 0.529 135 A N 1.698 124.148 122.820 -0.615 0.000 2.325 135 A HA 0.922 5.240 4.320 -0.003 0.000 0.333 135 A C -1.905 175.339 177.584 -0.567 0.000 1.155 135 A CA -0.522 51.148 52.037 -0.611 0.000 0.814 135 A CB 0.655 19.123 19.000 -0.888 0.000 1.206 135 A HN 0.653 nan 8.150 nan 0.000 0.482 136 W N 0.797 122.152 121.300 0.092 0.000 2.936 136 W HA 0.560 5.218 4.660 -0.003 0.000 0.338 136 W C -0.806 176.028 176.519 0.526 0.000 1.121 136 W CA -0.627 56.927 57.345 0.348 0.000 1.209 136 W CB 1.874 31.455 29.460 0.202 0.000 1.420 136 W HN 0.532 nan 8.180 nan 0.000 0.516 137 L N 4.741 126.479 121.223 0.858 0.000 2.265 137 L HA 0.748 5.086 4.340 -0.003 0.000 0.289 137 L C -0.412 176.754 176.870 0.493 0.000 1.033 137 L CA -0.850 54.394 54.840 0.673 0.000 0.814 137 L CB 0.420 42.836 42.059 0.596 0.000 1.203 137 L HN 0.310 nan 8.230 nan 0.000 0.423 138 V N 3.296 123.453 119.914 0.405 0.000 2.864 138 V HA 0.724 4.842 4.120 -0.003 0.000 0.314 138 V C -0.550 175.688 176.094 0.240 0.000 1.073 138 V CA -0.827 61.631 62.300 0.263 0.000 0.956 138 V CB 1.841 33.763 31.823 0.165 0.000 1.023 138 V HN 0.400 nan 8.190 nan 0.000 0.435 139 V N 3.068 123.090 119.914 0.181 0.000 2.350 139 V HA 0.596 4.714 4.120 -0.003 0.000 0.276 139 V C -0.026 176.120 176.094 0.088 0.000 1.028 139 V CA -0.261 62.132 62.300 0.155 0.000 0.860 139 V CB 1.079 32.986 31.823 0.139 0.000 0.990 139 V HN 1.033 nan 8.190 nan 0.000 0.453 140 K N 3.940 124.390 120.400 0.082 0.000 2.502 140 K HA 0.411 4.729 4.320 -0.003 0.000 0.254 140 K C -0.174 176.448 176.600 0.037 0.000 0.947 140 K CA -0.259 56.059 56.287 0.051 0.000 0.834 140 K CB 0.766 33.301 32.500 0.059 0.000 1.112 140 K HN 0.610 nan 8.250 nan 0.000 0.427 141 D N 4.152 124.565 120.400 0.020 0.000 2.708 141 D HA -0.205 4.433 4.640 -0.003 0.000 0.236 141 D C 0.596 176.904 176.300 0.013 0.000 1.146 141 D CA 1.796 55.803 54.000 0.012 0.000 0.662 141 D CB -1.144 39.663 40.800 0.011 0.000 1.059 141 D HN 1.101 nan 8.370 nan 0.000 0.428 142 G N -0.656 108.153 108.800 0.014 0.000 2.184 142 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.264 142 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.264 142 G C 0.302 175.235 174.900 0.054 0.000 0.975 142 G CA 1.026 46.135 45.100 0.015 0.000 0.642 142 G HN 0.511 nan 8.290 nan 0.000 0.536 143 K N -0.444 119.991 120.400 0.060 0.000 2.318 143 K HA 0.727 5.046 4.320 -0.003 0.000 0.249 143 K C 0.308 176.960 176.600 0.087 0.000 0.942 143 K CA -0.936 55.385 56.287 0.057 0.000 0.808 143 K CB 1.836 34.342 32.500 0.010 0.000 1.189 143 K HN 0.110 nan 8.250 nan 0.000 0.428 144 L N 1.677 122.936 121.223 0.061 0.000 2.371 144 L HA 0.325 4.663 4.340 -0.003 0.000 0.272 144 L C -0.225 176.727 176.870 0.137 0.000 1.124 144 L CA 0.021 54.943 54.840 0.138 0.000 0.816 144 L CB 0.633 42.776 42.059 0.141 0.000 1.129 144 L HN 0.634 nan 8.230 nan 0.000 0.448 145 D N 0.927 121.541 120.400 0.357 0.000 2.602 145 D HA 0.473 5.111 4.640 -0.003 0.000 0.236 145 D C -1.464 175.172 176.300 0.559 0.000 1.209 145 D CA -0.253 54.002 54.000 0.425 0.000 0.831 145 D CB 2.750 43.696 40.800 0.244 0.000 1.478 145 D HN 0.041 nan 8.370 nan 0.000 0.438 146 V N 1.931 122.162 119.914 0.529 0.000 2.417 146 V HA 0.667 4.785 4.120 -0.003 0.000 0.291 146 V C 0.092 176.358 176.094 0.288 0.000 1.024 146 V CA -0.549 62.014 62.300 0.437 0.000 0.861 146 V CB 1.321 33.364 31.823 0.367 0.000 0.985 146 V HN 0.480 nan 8.190 nan 0.000 0.436 147 V N 2.162 122.246 119.914 0.283 0.000 3.160 147 V HA 1.018 5.136 4.120 -0.003 0.000 0.310 147 V C -0.384 175.851 176.094 0.234 0.000 1.181 147 V CA -0.588 61.848 62.300 0.227 0.000 1.047 147 V CB 2.172 34.129 31.823 0.222 0.000 1.068 147 V HN 0.913 nan 8.190 nan 0.000 0.441 148 S N 0.473 116.289 115.700 0.193 0.000 2.632 148 S HA 0.946 5.414 4.470 -0.003 0.000 0.289 148 S C -0.379 174.379 174.600 0.264 0.000 1.115 148 S CA 0.005 58.324 58.200 0.199 0.000 0.889 148 S CB 1.996 65.209 63.200 0.022 0.000 1.116 148 S HN 2.051 nan 8.310 nan 0.000 0.486 149 T N -1.125 113.629 114.554 0.332 0.000 2.916 149 T HA 0.837 5.185 4.350 -0.003 0.000 0.292 149 T C -0.115 174.725 174.700 0.232 0.000 1.055 149 T CA -0.725 61.559 62.100 0.306 0.000 1.009 149 T CB 1.237 70.367 68.868 0.437 0.000 1.118 149 T HN 1.307 nan 8.240 nan 0.000 0.497 150 A N 2.530 125.451 122.820 0.168 0.000 2.354 150 A HA 0.682 5.001 4.320 -0.003 0.000 0.269 150 A C 0.899 178.603 177.584 0.199 0.000 1.109 150 A CA -0.442 51.664 52.037 0.116 0.000 0.800 150 A CB -0.579 18.460 19.000 0.066 0.000 1.045 150 A HN 1.042 nan 8.150 nan 0.000 0.489 151 N N 0.234 119.030 118.700 0.160 0.000 1.347 151 N HA -0.195 4.543 4.740 -0.003 0.000 0.141 151 N C 0.174 176.143 175.510 0.765 0.000 0.677 151 N CA 1.754 55.035 53.050 0.383 0.000 1.016 151 N CB -0.684 37.964 38.487 0.269 0.000 1.268 151 N HN 0.766 nan 8.380 nan 0.000 0.487 152 Q N 1.953 122.051 119.800 0.496 0.000 2.189 152 Q HA 0.243 4.581 4.340 -0.003 0.000 0.221 152 Q C -0.847 175.207 176.000 0.090 0.000 0.848 152 Q CA 0.037 55.994 55.803 0.257 0.000 1.007 152 Q CB -0.070 28.662 28.738 -0.010 0.000 1.116 152 Q HN 0.424 nan 8.270 nan 0.000 0.481 153 D N 1.657 122.150 120.400 0.155 0.000 2.382 153 D HA 0.082 4.721 4.640 -0.003 0.000 0.240 153 D C 0.079 176.390 176.300 0.019 0.000 1.146 153 D CA 0.445 54.484 54.000 0.066 0.000 0.897 153 D CB 0.738 41.590 40.800 0.087 0.000 1.197 153 D HN -0.053 nan 8.370 nan 0.000 0.432 154 N N 0.782 119.395 118.700 -0.146 0.000 2.260 154 N HA 0.207 4.945 4.740 -0.003 0.000 0.293 154 N C -2.392 172.859 175.510 -0.432 0.000 1.058 154 N CA -1.860 50.930 53.050 -0.433 0.000 0.824 154 N CB 2.461 40.670 38.487 -0.463 0.000 1.551 154 N HN -0.179 nan 8.380 nan 0.000 0.475 155 P HA -0.033 nan 4.420 nan 0.000 0.220 155 P C 1.413 178.550 177.300 -0.272 0.000 1.144 155 P CA 0.956 63.822 63.100 -0.390 0.000 0.800 155 P CB 0.358 31.791 31.700 -0.446 0.000 0.772 156 L N -2.173 118.864 121.223 -0.310 0.000 2.265 156 L HA -0.120 4.218 4.340 -0.003 0.000 0.215 156 L C 2.281 179.067 176.870 -0.140 0.000 1.117 156 L CA 1.198 55.919 54.840 -0.198 0.000 0.782 156 L CB -0.797 41.141 42.059 -0.201 0.000 0.914 156 L HN 0.030 nan 8.230 nan 0.000 0.441 157 M N -0.613 118.898 119.600 -0.147 0.000 2.460 157 M HA 0.057 4.535 4.480 -0.003 0.000 0.263 157 M C 1.047 177.305 176.300 -0.070 0.000 1.071 157 M CA 0.870 56.112 55.300 -0.096 0.000 1.096 157 M CB -0.360 32.188 32.600 -0.088 0.000 1.408 157 M HN 0.366 nan 8.290 nan 0.000 0.463 158 G N 0.227 108.982 108.800 -0.076 0.000 2.662 158 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.686 158 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.686 158 G C -0.060 174.818 174.900 -0.037 0.000 1.271 158 G CA -0.210 44.860 45.100 -0.050 0.000 0.816 158 G HN 0.365 nan 8.290 nan 0.000 0.608 159 E N -0.082 120.104 120.200 -0.022 0.000 2.110 159 E HA -0.073 4.276 4.350 -0.003 0.000 0.193 159 E C 2.847 179.444 176.600 -0.005 0.000 0.988 159 E CA 1.837 58.231 56.400 -0.010 0.000 0.804 159 E CB -0.199 29.500 29.700 -0.002 0.000 0.745 159 E HN 0.941 nan 8.360 nan 0.000 0.458 160 A N 0.607 123.423 122.820 -0.007 0.000 1.933 160 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 160 A C 2.035 179.618 177.584 -0.002 0.000 1.175 160 A CA 1.154 53.189 52.037 -0.003 0.000 0.628 160 A CB -0.350 18.648 19.000 -0.004 0.000 0.814 160 A HN 0.252 nan 8.150 nan 0.000 0.444 161 I N -1.238 119.327 120.570 -0.008 0.000 2.385 161 I HA -0.045 4.123 4.170 -0.003 0.000 0.244 161 I C 2.677 178.795 176.117 0.001 0.000 1.089 161 I CA 0.997 62.293 61.300 -0.006 0.000 1.410 161 I CB -0.161 37.829 38.000 -0.017 0.000 1.117 161 I HN 0.279 nan 8.210 nan 0.000 0.429 162 A N -0.080 122.736 122.820 -0.008 0.000 2.195 162 A HA 0.340 4.658 4.320 -0.003 0.000 0.210 162 A C 1.907 179.504 177.584 0.022 0.000 1.165 162 A CA 0.848 52.887 52.037 0.003 0.000 0.806 162 A CB -0.345 18.635 19.000 -0.034 0.000 0.847 162 A HN 0.574 nan 8.150 nan 0.000 0.482 163 G N -1.565 107.243 108.800 0.014 0.000 2.225 163 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.254 163 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.254 163 G C 0.473 175.388 174.900 0.025 0.000 0.988 163 G CA 0.875 45.989 45.100 0.023 0.000 0.625 163 G HN 1.884 nan 8.290 nan 0.000 0.527 164 V N -2.789 117.135 119.914 0.017 0.000 3.202 164 V HA 1.011 5.129 4.120 -0.003 0.000 0.306 164 V C -0.089 175.994 176.094 -0.019 0.000 1.283 164 V CA 0.330 62.640 62.300 0.017 0.000 1.065 164 V CB 1.568 33.420 31.823 0.049 0.000 1.079 164 V HN 1.819 nan 8.190 nan 0.000 0.448 165 S N -0.978 114.713 115.700 -0.015 0.000 2.705 165 S HA 1.044 5.512 4.470 -0.003 0.000 0.280 165 S C -0.003 174.577 174.600 -0.032 0.000 1.174 165 S CA -0.077 58.098 58.200 -0.042 0.000 0.823 165 S CB 1.081 64.266 63.200 -0.026 0.000 1.162 165 S HN 3.045 nan 8.310 nan 0.000 0.487 166 G N -0.297 108.477 108.800 -0.044 0.000 2.440 166 G HA2 0.250 4.208 3.960 -0.003 0.000 0.684 166 G HA3 0.250 4.208 3.960 -0.003 0.000 0.684 166 G C -0.844 174.019 174.900 -0.062 0.000 1.309 166 G CA -0.481 44.606 45.100 -0.022 0.000 0.931 166 G HN 1.101 nan 8.290 nan 0.000 0.612 167 T N 3.529 118.068 114.554 -0.025 0.000 2.733 167 T HA 0.598 4.946 4.350 -0.003 0.000 0.294 167 T C -2.287 172.411 174.700 -0.003 0.000 0.956 167 T CA -0.628 61.448 62.100 -0.041 0.000 0.987 167 T CB 1.555 70.415 68.868 -0.012 0.000 0.920 167 T HN 0.462 nan 8.240 nan 0.000 0.470 168 P HA 0.281 nan 4.420 nan 0.000 0.275 168 P C 0.576 177.963 177.300 0.146 0.000 1.227 168 P CA -0.387 62.740 63.100 0.046 0.000 0.781 168 P CB 0.498 32.101 31.700 -0.162 0.000 0.906 169 I N -0.235 120.488 120.570 0.254 0.000 4.403 169 I HA 0.446 4.614 4.170 -0.003 0.000 0.331 169 I C -0.302 175.971 176.117 0.261 0.000 1.327 169 I CA 0.002 61.444 61.300 0.236 0.000 1.175 169 I CB 0.503 38.656 38.000 0.256 0.000 1.165 169 I HN 0.087 nan 8.210 nan 0.000 0.413 170 L N 1.339 122.780 121.223 0.362 0.000 2.505 170 L HA 0.943 5.281 4.340 -0.003 0.000 0.259 170 L C -0.943 176.250 176.870 0.538 0.000 0.952 170 L CA -0.213 54.838 54.840 0.353 0.000 0.840 170 L CB 2.146 44.343 42.059 0.231 0.000 1.358 170 L HN 0.147 nan 8.230 nan 0.000 0.409 171 G N 2.120 111.190 108.800 0.450 0.000 2.696 171 G HA2 0.611 4.569 3.960 -0.003 0.000 0.295 171 G HA3 0.611 4.569 3.960 -0.003 0.000 0.295 171 G C -2.273 172.734 174.900 0.178 0.000 1.398 171 G CA -0.516 44.697 45.100 0.189 0.000 0.920 171 G HN 0.752 nan 8.290 nan 0.000 0.492 172 V N 1.070 120.875 119.914 -0.181 0.000 2.588 172 V HA 0.548 4.666 4.120 -0.003 0.000 0.304 172 V C -1.074 174.446 176.094 -0.957 0.000 1.042 172 V CA -0.858 61.068 62.300 -0.623 0.000 0.877 172 V CB 1.823 33.020 31.823 -1.044 0.000 0.996 172 V HN 0.751 nan 8.190 nan 0.000 0.425 173 D N 4.209 123.665 120.400 -1.573 0.000 2.339 173 D HA 0.179 4.817 4.640 -0.003 0.000 0.256 173 D C 0.615 176.396 176.300 -0.865 0.000 1.214 173 D CA 0.314 53.087 54.000 -2.045 0.000 0.877 173 D CB 1.660 41.209 40.800 -2.084 0.000 1.111 173 D HN 0.550 nan 8.370 nan 0.000 0.478 174 V N 1.643 121.132 119.914 -0.709 0.000 3.085 174 V HA 0.369 4.487 4.120 -0.003 0.000 0.345 174 V C 0.171 176.146 176.094 -0.199 0.000 1.397 174 V CA -1.000 61.145 62.300 -0.257 0.000 1.165 174 V CB -1.072 30.599 31.823 -0.254 0.000 1.153 174 V HN 0.262 nan 8.190 nan 0.000 0.495 175 W N 1.659 122.559 121.300 -0.666 0.000 2.193 175 W HA 0.289 4.946 4.660 -0.005 0.000 0.338 175 W C 1.586 177.623 176.519 -0.803 0.000 1.310 175 W CA 0.280 57.195 57.345 -0.716 0.000 1.243 175 W CB 0.304 29.112 29.460 -1.086 0.000 1.165 175 W HN 0.289 nan 8.180 nan 0.000 0.566 176 E N 0.663 120.527 120.200 -0.560 0.000 2.160 176 E HA -0.295 4.053 4.350 -0.003 0.000 0.195 176 E C 2.045 178.216 176.600 -0.715 0.000 0.991 176 E CA 1.642 57.514 56.400 -0.880 0.000 0.810 176 E CB -0.303 29.020 29.700 -0.628 0.000 0.742 176 E HN 0.650 nan 8.360 nan 0.000 0.466 177 H N -0.336 118.506 119.070 -0.379 0.000 2.457 177 H HA 0.009 4.563 4.556 -0.003 0.000 0.297 177 H C 1.857 176.897 175.328 -0.480 0.000 1.092 177 H CA 0.990 56.802 56.048 -0.393 0.000 1.309 177 H CB -0.109 29.316 29.762 -0.561 0.000 1.382 177 H HN 0.140 nan 8.280 nan 0.000 0.535 178 A N 0.912 123.395 122.820 -0.562 0.000 2.119 178 A HA -0.094 4.225 4.320 -0.003 0.000 0.217 178 A C 1.543 178.945 177.584 -0.304 0.000 1.153 178 A CA 1.142 52.947 52.037 -0.387 0.000 0.692 178 A CB -0.624 18.167 19.000 -0.349 0.000 0.799 178 A HN 0.799 nan 8.150 nan 0.000 0.458 179 Y N -7.478 112.564 120.300 -0.430 0.000 2.563 179 Y HA 0.371 4.919 4.550 -0.003 0.000 0.273 179 Y C 1.448 177.317 175.900 -0.051 0.000 1.034 179 Y CA -0.596 57.275 58.100 -0.382 0.000 1.217 179 Y CB -0.260 37.611 38.460 -0.981 0.000 1.380 179 Y HN 0.005 nan 8.280 nan 0.000 0.568 180 Y N 1.671 121.746 120.300 -0.375 0.000 2.224 180 Y HA -0.117 4.431 4.550 -0.004 0.000 0.289 180 Y C 2.021 177.888 175.900 -0.056 0.000 1.146 180 Y CA 1.981 59.953 58.100 -0.214 0.000 1.182 180 Y CB -0.080 38.202 38.460 -0.298 0.000 0.983 180 Y HN 0.225 nan 8.280 nan 0.000 0.524 181 L N -0.566 120.678 121.223 0.034 0.000 2.083 181 L HA -0.239 4.100 4.340 -0.003 0.000 0.209 181 L C 2.051 178.872 176.870 -0.082 0.000 1.083 181 L CA 1.670 56.510 54.840 0.000 0.000 0.752 181 L CB -0.452 41.624 42.059 0.028 0.000 0.899 181 L HN 0.201 nan 8.230 nan 0.000 0.433 182 N N -1.207 117.430 118.700 -0.105 0.000 2.402 182 N HA -0.078 4.660 4.740 -0.003 0.000 0.174 182 N C 1.249 176.455 175.510 -0.507 0.000 1.027 182 N CA 1.033 53.895 53.050 -0.313 0.000 0.891 182 N CB 0.283 38.547 38.487 -0.371 0.000 1.016 182 N HN 0.264 nan 8.380 nan 0.000 0.439 183 Y N -0.310 119.965 120.300 -0.041 0.000 2.432 183 Y HA 0.268 4.817 4.550 -0.002 0.000 0.252 183 Y C 0.793 176.592 175.900 -0.168 0.000 1.097 183 Y CA -0.414 57.665 58.100 -0.034 0.000 1.250 183 Y CB 0.441 38.943 38.460 0.071 0.000 1.245 183 Y HN -0.192 nan 8.280 nan 0.000 0.522 184 Q N 0.565 120.157 119.800 -0.347 0.000 1.932 184 Q HA -0.371 3.968 4.340 -0.003 0.000 0.407 184 Q C 1.310 176.980 176.000 -0.549 0.000 0.787 184 Q CA 1.945 57.104 55.803 -1.074 0.000 0.852 184 Q CB -1.308 27.040 28.738 -0.650 0.000 3.472 184 Q HN 0.542 nan 8.270 nan 0.000 0.793 185 N N 0.987 119.572 118.700 -0.191 0.000 2.520 185 N HA -0.129 4.609 4.740 -0.003 0.000 0.185 185 N C 0.004 175.583 175.510 0.115 0.000 1.068 185 N CA 1.000 54.129 53.050 0.132 0.000 0.911 185 N CB -0.092 38.459 38.487 0.107 0.000 0.961 185 N HN 0.341 nan 8.380 nan 0.000 0.446 186 R N 1.442 121.986 120.500 0.074 0.000 4.556 186 R HA 0.160 4.498 4.340 -0.003 0.000 0.197 186 R C 1.416 177.650 176.300 -0.110 0.000 1.791 186 R CA -0.244 55.873 56.100 0.028 0.000 1.526 186 R CB 0.037 30.392 30.300 0.092 0.000 1.410 186 R HN 0.258 nan 8.270 nan 0.000 0.826 187 R N 1.511 121.860 120.500 -0.251 0.000 2.103 187 R HA -0.125 4.213 4.340 -0.003 0.000 0.242 187 R C -0.867 175.208 176.300 -0.375 0.000 1.142 187 R CA 1.521 57.255 56.100 -0.610 0.000 0.960 187 R CB -0.581 29.368 30.300 -0.585 0.000 0.858 187 R HN 0.227 nan 8.270 nan 0.000 0.439 188 P HA -0.127 nan 4.420 nan 0.000 0.216 188 P C 0.371 177.571 177.300 -0.166 0.000 1.150 188 P CA 1.370 64.371 63.100 -0.165 0.000 0.837 188 P CB -0.055 31.591 31.700 -0.090 0.000 0.786 189 D N -2.010 118.299 120.400 -0.152 0.000 2.144 189 D HA -0.180 4.459 4.640 -0.003 0.000 0.200 189 D C 1.841 177.886 176.300 -0.424 0.000 0.978 189 D CA 1.038 54.962 54.000 -0.126 0.000 0.833 189 D CB -0.955 39.895 40.800 0.085 0.000 0.961 189 D HN 0.179 nan 8.370 nan 0.000 0.470 190 Y N 1.627 121.346 120.300 -0.967 0.000 2.128 190 Y HA -0.168 4.380 4.550 -0.002 0.000 0.284 190 Y C 2.106 177.691 175.900 -0.526 0.000 1.154 190 Y CA 1.313 58.730 58.100 -1.138 0.000 1.149 190 Y CB -0.617 37.249 38.460 -0.990 0.000 0.976 190 Y HN -0.083 nan 8.280 nan 0.000 0.505 191 L N -0.212 120.647 121.223 -0.607 0.000 2.046 191 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 191 L C 2.808 179.447 176.870 -0.386 0.000 1.077 191 L CA 1.193 55.676 54.840 -0.595 0.000 0.747 191 L CB -1.043 40.782 42.059 -0.390 0.000 0.896 191 L HN 0.344 nan 8.230 nan 0.000 0.432 192 A N 0.051 122.777 122.820 -0.156 0.000 1.902 192 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 192 A C 2.524 180.144 177.584 0.061 0.000 1.181 192 A CA 1.700 53.782 52.037 0.075 0.000 0.623 192 A CB -0.676 18.371 19.000 0.080 0.000 0.818 192 A HN 0.397 nan 8.150 nan 0.000 0.443 193 A N -1.310 121.494 122.820 -0.026 0.000 1.969 193 A HA -0.031 4.288 4.320 -0.003 0.000 0.218 193 A C 1.981 179.523 177.584 -0.070 0.000 1.169 193 A CA 1.486 53.559 52.037 0.060 0.000 0.635 193 A CB -0.719 18.425 19.000 0.239 0.000 0.810 193 A HN 0.680 nan 8.150 nan 0.000 0.445 194 F N -0.389 119.316 119.950 -0.408 0.000 2.154 194 F HA -0.222 4.302 4.527 -0.005 0.000 0.301 194 F C 1.832 177.398 175.800 -0.390 0.000 1.087 194 F CA 1.531 59.230 58.000 -0.502 0.000 1.274 194 F CB -0.562 37.943 39.000 -0.826 0.000 1.009 194 F HN 0.439 nan 8.300 nan 0.000 0.485 195 W N 0.752 121.946 121.300 -0.176 0.000 2.364 195 W HA -0.222 4.435 4.660 -0.006 0.000 0.281 195 W C 2.095 178.492 176.519 -0.203 0.000 1.219 195 W CA 0.811 58.062 57.345 -0.156 0.000 1.220 195 W CB -0.697 28.779 29.460 0.026 0.000 1.127 195 W HN -0.026 nan 8.180 nan 0.000 0.556 196 N N 0.279 118.896 118.700 -0.138 0.000 2.459 196 N HA -0.096 4.643 4.740 -0.003 0.000 0.181 196 N C 1.508 176.820 175.510 -0.330 0.000 1.046 196 N CA 1.758 54.620 53.050 -0.313 0.000 0.904 196 N CB -0.217 37.762 38.487 -0.848 0.000 0.964 196 N HN 0.274 nan 8.380 nan 0.000 0.444 197 V N -2.885 116.795 119.914 -0.390 0.000 3.528 197 V HA 0.264 4.382 4.120 -0.003 0.000 0.294 197 V C 0.721 176.539 176.094 -0.460 0.000 1.404 197 V CA -0.291 61.800 62.300 -0.348 0.000 1.065 197 V CB -0.122 31.550 31.823 -0.253 0.000 0.904 197 V HN -0.249 nan 8.190 nan 0.000 0.435 198 V N 3.324 122.870 119.914 -0.613 0.000 2.599 198 V HA 0.140 4.258 4.120 -0.003 0.000 0.300 198 V C 0.681 176.432 176.094 -0.570 0.000 1.034 198 V CA 0.420 62.258 62.300 -0.771 0.000 1.115 198 V CB 0.500 31.672 31.823 -1.085 0.000 0.934 198 V HN 0.621 nan 8.190 nan 0.000 0.485 199 N N 4.231 122.666 118.700 -0.441 0.000 2.602 199 N HA 0.120 4.858 4.740 -0.003 0.000 0.238 199 N C 0.460 175.838 175.510 -0.220 0.000 1.084 199 N CA -0.220 52.694 53.050 -0.227 0.000 0.952 199 N CB 0.257 38.690 38.487 -0.090 0.000 1.244 199 N HN 0.698 nan 8.380 nan 0.000 0.512 200 W N 1.523 122.808 121.300 -0.024 0.000 2.465 200 W HA -0.028 4.627 4.660 -0.008 0.000 0.268 200 W C 1.479 177.989 176.519 -0.014 0.000 1.242 200 W CA -0.124 57.204 57.345 -0.028 0.000 1.248 200 W CB 0.359 29.769 29.460 -0.084 0.000 1.118 200 W HN 0.416 nan 8.180 nan 0.000 0.587 201 D N 0.263 120.764 120.400 0.169 0.000 2.117 201 D HA -0.216 4.422 4.640 -0.003 0.000 0.197 201 D C 1.828 178.188 176.300 0.100 0.000 0.987 201 D CA 1.731 55.800 54.000 0.114 0.000 0.829 201 D CB -0.494 40.353 40.800 0.077 0.000 0.961 201 D HN 0.207 nan 8.370 nan 0.000 0.460 202 E N 0.726 120.969 120.200 0.072 0.000 2.072 202 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 202 E C 2.036 178.689 176.600 0.089 0.000 0.985 202 E CA 0.710 57.150 56.400 0.067 0.000 0.801 202 E CB -0.164 29.564 29.700 0.046 0.000 0.750 202 E HN 0.019 nan 8.360 nan 0.000 0.452 203 V N 0.381 120.346 119.914 0.086 0.000 2.343 203 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 203 V C 2.390 178.617 176.094 0.221 0.000 1.051 203 V CA 1.970 64.357 62.300 0.145 0.000 1.036 203 V CB -0.739 31.163 31.823 0.131 0.000 0.654 203 V HN 0.250 nan 8.190 nan 0.000 0.451 204 S N -0.721 115.113 115.700 0.223 0.000 2.382 204 S HA -0.241 4.227 4.470 -0.003 0.000 0.228 204 S C 2.023 176.743 174.600 0.199 0.000 1.027 204 S CA 1.802 60.132 58.200 0.217 0.000 0.991 204 S CB -0.304 62.991 63.200 0.157 0.000 0.823 204 S HN 0.621 nan 8.310 nan 0.000 0.469 205 K N 1.116 121.600 120.400 0.141 0.000 2.032 205 K HA -0.099 4.219 4.320 -0.003 0.000 0.209 205 K C 2.269 178.930 176.600 0.101 0.000 1.048 205 K CA 1.192 57.541 56.287 0.102 0.000 0.927 205 K CB -0.075 32.471 32.500 0.077 0.000 0.712 205 K HN 0.196 nan 8.250 nan 0.000 0.441 206 R N -0.840 119.734 120.500 0.123 0.000 2.092 206 R HA -0.159 4.179 4.340 -0.003 0.000 0.231 206 R C 2.350 178.730 176.300 0.133 0.000 1.119 206 R CA 1.576 57.744 56.100 0.113 0.000 0.970 206 R CB -0.507 29.868 30.300 0.125 0.000 0.864 206 R HN 0.309 nan 8.270 nan 0.000 0.440 207 Y N 1.440 121.785 120.300 0.075 0.000 2.097 207 Y HA -0.259 4.287 4.550 -0.006 0.000 0.282 207 Y C 2.302 178.229 175.900 0.046 0.000 1.152 207 Y CA 1.412 59.553 58.100 0.068 0.000 1.136 207 Y CB -0.568 37.938 38.460 0.078 0.000 0.975 207 Y HN 0.052 nan 8.280 nan 0.000 0.498 208 A N 0.552 123.346 122.820 -0.043 0.000 1.908 208 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 208 A C 2.454 179.953 177.584 -0.141 0.000 1.181 208 A CA 2.304 54.266 52.037 -0.124 0.000 0.627 208 A CB -1.592 17.416 19.000 0.014 0.000 0.818 208 A HN 0.650 nan 8.150 nan 0.000 0.445 209 A N -0.231 122.547 122.820 -0.069 0.000 1.877 209 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 209 A C 2.526 180.061 177.584 -0.082 0.000 1.186 209 A CA 2.138 54.142 52.037 -0.054 0.000 0.620 209 A CB -1.099 17.893 19.000 -0.014 0.000 0.822 209 A HN 1.139 nan 8.150 nan 0.000 0.443 210 A N -0.692 122.070 122.820 -0.095 0.000 1.972 210 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 210 A C 2.080 179.576 177.584 -0.146 0.000 1.169 210 A CA 1.732 53.714 52.037 -0.092 0.000 0.635 210 A CB -0.355 18.619 19.000 -0.044 0.000 0.810 210 A HN 0.447 nan 8.150 nan 0.000 0.446 211 K N -0.509 119.729 120.400 -0.270 0.000 2.432 211 K HA 0.166 4.484 4.320 -0.003 0.000 0.196 211 K C 0.952 177.463 176.600 -0.149 0.000 1.038 211 K CA 0.235 56.365 56.287 -0.261 0.000 0.986 211 K CB -0.149 32.077 32.500 -0.456 0.000 0.782 211 K HN 0.493 nan 8.250 nan 0.000 0.485 212 L N 1.280 122.432 121.223 -0.119 0.000 2.675 212 L HA -0.034 4.304 4.340 -0.003 0.000 0.239 212 L C 0.180 177.018 176.870 -0.052 0.000 1.151 212 L CA -0.070 54.727 54.840 -0.073 0.000 0.905 212 L CB -0.315 41.710 42.059 -0.057 0.000 1.057 212 L HN -0.130 nan 8.230 nan 0.000 0.435 213 V N 0.000 119.881 119.914 -0.055 0.000 2.409 213 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 213 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 213 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556