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 3od5_1_B DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACRGNQHDV PVIPLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXVYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VDFCKDPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.807 175.800 0.011 0.000 0.967 31 F CA 0.000 58.011 58.000 0.018 0.000 1.383 31 F CB 0.000 39.006 39.000 0.010 0.000 1.145 32 D N 7.857 127.955 120.400 -0.503 0.000 2.440 32 D HA 0.496 5.135 4.640 -0.002 0.000 0.239 32 D C -1.972 174.079 176.300 -0.415 0.000 1.084 32 D CA -2.299 51.516 54.000 -0.308 0.000 0.843 32 D CB 2.307 42.984 40.800 -0.204 0.000 1.097 32 D HN 0.208 nan 8.370 nan 0.000 0.531 33 P HA -0.023 nan 4.420 nan 0.000 0.221 33 P C 0.690 177.932 177.300 -0.095 0.000 1.145 33 P CA 0.662 63.695 63.100 -0.111 0.000 0.795 33 P CB 0.324 32.034 31.700 0.018 0.000 0.775 34 A N -0.719 122.049 122.820 -0.087 0.000 2.251 34 A HA 0.005 4.323 4.320 -0.002 0.000 0.209 34 A C 1.030 178.579 177.584 -0.059 0.000 1.187 34 A CA -0.171 51.841 52.037 -0.041 0.000 0.823 34 A CB -0.905 18.082 19.000 -0.022 0.000 0.846 34 A HN 0.166 nan 8.150 nan 0.000 0.486 35 E N 1.231 121.352 120.200 -0.133 0.000 2.465 35 E HA 0.091 4.439 4.350 -0.002 0.000 0.260 35 E C -0.430 176.102 176.600 -0.114 0.000 0.980 35 E CA 0.490 56.806 56.400 -0.140 0.000 0.927 35 E CB 0.292 29.858 29.700 -0.223 0.000 0.934 35 E HN 0.363 nan 8.360 nan 0.000 0.459 36 K N 3.291 123.649 120.400 -0.070 0.000 2.267 36 K HA 0.224 4.542 4.320 -0.002 0.000 0.246 36 K C -1.063 175.505 176.600 -0.054 0.000 0.954 36 K CA -0.889 55.386 56.287 -0.019 0.000 0.824 36 K CB 1.104 33.655 32.500 0.085 0.000 1.167 36 K HN 0.401 nan 8.250 nan 0.000 0.431 37 Y N 1.624 121.928 120.300 0.006 0.000 2.702 37 Y HA -0.085 4.464 4.550 -0.002 0.000 0.336 37 Y C 0.766 176.678 175.900 0.020 0.000 1.235 37 Y CA 0.317 58.424 58.100 0.013 0.000 1.492 37 Y CB 0.347 38.805 38.460 -0.004 0.000 1.308 37 Y HN 0.100 nan 8.280 nan 0.000 0.589 38 K N 4.602 125.120 120.400 0.197 0.000 2.402 38 K HA 0.082 4.401 4.320 -0.002 0.000 0.285 38 K C -0.164 176.532 176.600 0.160 0.000 1.054 38 K CA 0.304 56.666 56.287 0.124 0.000 1.001 38 K CB 0.265 32.802 32.500 0.062 0.000 0.946 38 K HN 0.643 nan 8.250 nan 0.000 0.473 39 M N 2.985 122.649 119.600 0.106 0.000 2.963 39 M HA 0.045 4.524 4.480 -0.002 0.000 0.350 39 M C -0.199 176.153 176.300 0.087 0.000 1.253 39 M CA -0.394 54.982 55.300 0.127 0.000 0.856 39 M CB 0.000 32.641 32.600 0.067 0.000 1.356 39 M HN 0.348 nan 8.290 nan 0.000 0.510 40 D N -1.499 118.888 120.400 -0.021 0.000 2.593 40 D HA 0.159 4.798 4.640 -0.002 0.000 0.241 40 D C 0.106 176.322 176.300 -0.140 0.000 1.257 40 D CA -0.190 53.771 54.000 -0.065 0.000 0.828 40 D CB -0.338 40.415 40.800 -0.079 0.000 1.049 40 D HN 0.240 nan 8.370 nan 0.000 0.490 41 H N 0.042 119.123 119.070 0.019 0.000 2.534 41 H HA 0.319 4.874 4.556 -0.002 0.000 0.364 41 H C 1.576 176.905 175.328 0.002 0.000 1.328 41 H CA -0.406 55.650 56.048 0.013 0.000 1.415 41 H CB 1.408 31.178 29.762 0.014 0.000 1.573 41 H HN -0.149 nan 8.280 nan 0.000 0.601 42 R N 0.087 120.668 120.500 0.135 0.000 2.105 42 R HA -0.055 4.284 4.340 -0.002 0.000 0.239 42 R C -0.202 176.123 176.300 0.040 0.000 1.135 42 R CA 1.459 57.597 56.100 0.064 0.000 0.967 42 R CB 0.248 30.578 30.300 0.051 0.000 0.861 42 R HN 0.511 nan 8.270 nan 0.000 0.442 43 R N -1.090 119.436 120.500 0.044 0.000 2.750 43 R HA 0.198 4.537 4.340 -0.002 0.000 0.281 43 R C 0.283 176.552 176.300 -0.051 0.000 0.972 43 R CA -0.856 55.236 56.100 -0.013 0.000 0.912 43 R CB 1.412 31.699 30.300 -0.022 0.000 1.187 43 R HN -0.078 nan 8.270 nan 0.000 0.464 44 R N 0.992 121.400 120.500 -0.152 0.000 2.073 44 R HA -0.002 4.336 4.340 -0.002 0.000 0.234 44 R C 0.415 176.519 176.300 -0.327 0.000 1.134 44 R CA 2.056 57.960 56.100 -0.328 0.000 0.952 44 R CB -0.237 29.670 30.300 -0.656 0.000 0.850 44 R HN 0.914 nan 8.270 nan 0.000 0.433 45 G N -1.928 106.742 108.800 -0.217 0.000 2.353 45 G HA2 0.022 3.980 3.960 -0.002 0.000 0.424 45 G HA3 0.022 3.980 3.960 -0.002 0.000 0.424 45 G C -1.131 173.837 174.900 0.113 0.000 1.320 45 G CA -0.487 44.605 45.100 -0.014 0.000 0.995 45 G HN 0.131 nan 8.290 nan 0.000 0.580 46 I N 1.048 121.764 120.570 0.244 0.000 2.472 46 I HA 0.550 4.719 4.170 -0.002 0.000 0.290 46 I C 0.857 177.017 176.117 0.071 0.000 1.016 46 I CA -0.347 61.080 61.300 0.211 0.000 1.348 46 I CB 1.672 39.855 38.000 0.304 0.000 1.417 46 I HN 0.888 nan 8.210 nan 0.000 0.521 47 A N 7.764 130.507 122.820 -0.129 0.000 2.291 47 A HA 0.692 5.011 4.320 -0.002 0.000 0.311 47 A C -0.687 176.635 177.584 -0.437 0.000 1.224 47 A CA -0.528 51.177 52.037 -0.553 0.000 0.821 47 A CB 0.557 19.032 19.000 -0.875 0.000 1.172 47 A HN 0.636 nan 8.150 nan 0.000 0.494 48 L N 2.933 123.862 121.223 -0.490 0.000 2.325 48 L HA 0.560 4.899 4.340 -0.002 0.000 0.279 48 L C -0.570 175.980 176.870 -0.533 0.000 1.054 48 L CA -0.366 54.240 54.840 -0.391 0.000 0.804 48 L CB 1.441 43.374 42.059 -0.210 0.000 1.200 48 L HN 0.575 nan 8.230 nan 0.000 0.436 49 I N 2.551 122.789 120.570 -0.553 0.000 2.439 49 I HA 0.284 4.452 4.170 -0.002 0.000 0.285 49 I C -1.008 174.831 176.117 -0.464 0.000 1.021 49 I CA -0.257 60.784 61.300 -0.432 0.000 1.091 49 I CB 1.602 39.425 38.000 -0.295 0.000 1.242 49 I HN 0.330 nan 8.210 nan 0.000 0.439 50 F N 5.158 125.100 119.950 -0.014 0.000 2.371 50 F HA 0.307 4.832 4.527 -0.002 0.000 0.363 50 F C 0.664 176.584 175.800 0.201 0.000 1.122 50 F CA -0.383 57.728 58.000 0.184 0.000 1.129 50 F CB 0.705 39.929 39.000 0.373 0.000 1.173 50 F HN 0.450 nan 8.300 nan 0.000 0.489 51 N N 3.942 122.712 118.700 0.117 0.000 2.444 51 N HA 0.177 4.916 4.740 -0.002 0.000 0.262 51 N C -1.348 174.088 175.510 -0.123 0.000 0.974 51 N CA -0.445 52.643 53.050 0.063 0.000 0.933 51 N CB 0.540 39.020 38.487 -0.012 0.000 1.137 51 N HN 0.640 nan 8.380 nan 0.000 0.498 52 H N 2.599 121.773 119.070 0.174 0.000 2.638 52 H HA 0.094 4.649 4.556 -0.002 0.000 0.317 52 H C 0.029 175.347 175.328 -0.017 0.000 1.006 52 H CA -0.304 55.794 56.048 0.083 0.000 1.222 52 H CB 2.183 32.099 29.762 0.257 0.000 1.419 52 H HN 0.748 nan 8.280 nan 0.000 0.489 53 E N 2.862 123.011 120.200 -0.086 0.000 2.330 53 E HA 0.126 4.475 4.350 -0.002 0.000 0.200 53 E C -0.060 176.485 176.600 -0.092 0.000 0.922 53 E CA 0.269 56.650 56.400 -0.032 0.000 0.935 53 E CB 0.900 30.598 29.700 -0.005 0.000 0.917 53 E HN 0.463 nan 8.360 nan 0.000 0.491 54 R N -0.651 119.654 120.500 -0.324 0.000 2.808 54 R HA 0.488 4.827 4.340 -0.002 0.000 0.272 54 R C -1.471 174.434 176.300 -0.658 0.000 0.995 54 R CA -0.658 55.322 56.100 -0.199 0.000 0.917 54 R CB 1.568 31.916 30.300 0.079 0.000 1.217 54 R HN -0.117 nan 8.270 nan 0.000 0.471 55 F N 0.216 120.164 119.950 -0.003 0.000 2.599 55 F HA 0.368 4.894 4.527 -0.002 0.000 0.311 55 F C -0.155 175.329 175.800 -0.526 0.000 1.076 55 F CA -0.966 56.797 58.000 -0.393 0.000 0.937 55 F CB 1.097 39.994 39.000 -0.173 0.000 1.282 55 F HN 0.368 nan 8.300 nan 0.000 0.460 56 F N 3.893 123.315 119.950 -0.880 0.000 2.635 56 F HA -0.101 4.425 4.527 -0.002 0.000 0.379 56 F C 1.467 177.278 175.800 0.017 0.000 1.094 56 F CA -0.352 57.485 58.000 -0.271 0.000 1.300 56 F CB 0.677 39.606 39.000 -0.119 0.000 1.035 56 F HN 0.682 nan 8.300 nan 0.000 0.581 57 W N 4.795 125.670 121.300 -0.708 0.000 2.374 57 W HA -0.232 4.427 4.660 -0.002 0.000 0.288 57 W C 1.385 177.689 176.519 -0.358 0.000 1.218 57 W CA 1.274 58.358 57.345 -0.434 0.000 1.245 57 W CB -1.484 27.746 29.460 -0.384 0.000 1.126 57 W HN 0.764 nan 8.180 nan 0.000 0.545 58 H N 1.148 119.360 119.070 -1.430 0.000 2.491 58 H HA 0.005 4.560 4.556 -0.002 0.000 0.290 58 H C 2.066 177.149 175.328 -0.408 0.000 1.050 58 H CA 1.916 57.326 56.048 -1.064 0.000 1.309 58 H CB -0.344 28.896 29.762 -0.869 0.000 1.392 58 H HN 0.113 nan 8.280 nan 0.000 0.554 59 L N 0.156 121.224 121.223 -0.258 0.000 2.478 59 L HA -0.041 4.298 4.340 -0.002 0.000 0.223 59 L C 0.763 177.458 176.870 -0.291 0.000 1.140 59 L CA 0.813 55.517 54.840 -0.227 0.000 0.842 59 L CB -0.621 41.343 42.059 -0.158 0.000 0.953 59 L HN 0.479 nan 8.230 nan 0.000 0.452 60 T N -1.188 113.218 114.554 -0.246 0.000 3.639 60 T HA -0.258 4.091 4.350 -0.002 0.000 0.386 60 T C -0.177 174.390 174.700 -0.221 0.000 0.764 60 T CA 0.454 62.446 62.100 -0.181 0.000 1.954 60 T CB -2.482 66.279 68.868 -0.179 0.000 1.755 60 T HN 0.196 nan 8.240 nan 0.000 0.715 61 L N 1.104 122.188 121.223 -0.232 0.000 2.309 61 L HA 0.596 4.935 4.340 -0.002 0.000 0.282 61 L C -1.665 175.157 176.870 -0.079 0.000 1.036 61 L CA -2.693 51.935 54.840 -0.355 0.000 0.806 61 L CB 1.439 43.097 42.059 -0.668 0.000 1.220 61 L HN 0.161 nan 8.230 nan 0.000 0.429 62 P HA 0.131 nan 4.420 nan 0.000 0.271 62 P C -0.716 176.776 177.300 0.321 0.000 1.218 62 P CA -0.477 62.686 63.100 0.105 0.000 0.780 62 P CB 0.498 32.232 31.700 0.056 0.000 0.901 63 E N 1.306 121.651 120.200 0.242 0.000 2.418 63 E HA 0.018 4.367 4.350 -0.002 0.000 0.261 63 E C 0.134 176.860 176.600 0.209 0.000 1.070 63 E CA 0.141 56.689 56.400 0.246 0.000 0.931 63 E CB 0.410 30.197 29.700 0.146 0.000 0.954 63 E HN 0.281 nan 8.360 nan 0.000 0.439 64 R N 2.727 123.334 120.500 0.178 0.000 3.752 64 R HA 0.159 4.498 4.340 -0.002 0.000 0.291 64 R C -0.310 176.035 176.300 0.075 0.000 1.433 64 R CA -0.345 55.813 56.100 0.096 0.000 1.518 64 R CB 0.269 30.604 30.300 0.058 0.000 1.413 64 R HN 0.209 nan 8.270 nan 0.000 0.676 65 R N 0.021 120.564 120.500 0.073 0.000 2.537 65 R HA 0.003 4.342 4.340 -0.002 0.000 0.281 65 R C 1.072 177.407 176.300 0.058 0.000 0.988 65 R CA 1.288 57.423 56.100 0.060 0.000 1.077 65 R CB 0.342 30.675 30.300 0.055 0.000 0.932 65 R HN 0.756 nan 8.270 nan 0.000 0.409 66 G N 1.058 109.890 108.800 0.054 0.000 2.213 66 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.226 66 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.226 66 G C 0.903 175.840 174.900 0.062 0.000 0.992 66 G CA 0.412 45.548 45.100 0.059 0.000 0.632 66 G HN 0.606 nan 8.290 nan 0.000 0.511 67 T N -0.165 114.426 114.554 0.061 0.000 2.833 67 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 67 T C 2.482 177.212 174.700 0.050 0.000 1.054 67 T CA 2.537 64.678 62.100 0.068 0.000 1.135 67 T CB -0.590 68.328 68.868 0.083 0.000 0.869 67 T HN 0.661 nan 8.240 nan 0.000 0.466 68 C N 1.428 120.748 119.300 0.034 0.000 2.435 68 C HA 0.208 4.667 4.460 -0.002 0.000 0.279 68 C C 3.137 178.135 174.990 0.014 0.000 1.321 68 C CA 0.277 59.304 59.018 0.015 0.000 1.752 68 C CB -1.527 26.216 27.740 0.006 0.000 1.959 68 C HN 0.705 nan 8.230 nan 0.000 0.500 69 A N 1.164 124.000 122.820 0.026 0.000 1.908 69 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 69 A C 1.771 179.371 177.584 0.026 0.000 1.181 69 A CA 2.327 54.379 52.037 0.025 0.000 0.627 69 A CB -0.598 18.425 19.000 0.038 0.000 0.818 69 A HN 0.516 nan 8.150 nan 0.000 0.445 70 D N -0.921 119.505 120.400 0.043 0.000 2.097 70 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 70 D C 2.091 178.405 176.300 0.024 0.000 0.989 70 D CA 1.180 55.208 54.000 0.048 0.000 0.827 70 D CB -0.382 40.467 40.800 0.082 0.000 0.966 70 D HN 0.452 nan 8.370 nan 0.000 0.456 71 R N 0.689 121.197 120.500 0.014 0.000 2.094 71 R HA -0.176 4.162 4.340 -0.002 0.000 0.239 71 R C 1.285 177.565 176.300 -0.034 0.000 1.137 71 R CA 1.808 57.896 56.100 -0.020 0.000 0.943 71 R CB -0.117 30.162 30.300 -0.034 0.000 0.850 71 R HN 0.097 nan 8.270 nan 0.000 0.433 72 D N -0.022 120.362 120.400 -0.027 0.000 2.117 72 D HA -0.139 4.499 4.640 -0.002 0.000 0.198 72 D C 1.644 177.925 176.300 -0.030 0.000 0.982 72 D CA 0.918 54.899 54.000 -0.033 0.000 0.828 72 D CB -0.594 40.191 40.800 -0.025 0.000 0.967 72 D HN 0.226 nan 8.370 nan 0.000 0.464 73 N N 0.389 119.075 118.700 -0.022 0.000 2.120 73 N HA -0.079 4.660 4.740 -0.002 0.000 0.188 73 N C 1.878 177.361 175.510 -0.046 0.000 1.024 73 N CA 0.639 53.669 53.050 -0.033 0.000 0.852 73 N CB -0.280 38.194 38.487 -0.021 0.000 1.003 73 N HN 0.169 nan 8.380 nan 0.000 0.424 74 L N -0.259 120.954 121.223 -0.017 0.000 2.093 74 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 74 L C 2.530 179.431 176.870 0.050 0.000 1.085 74 L CA 1.532 56.393 54.840 0.035 0.000 0.755 74 L CB -0.780 41.328 42.059 0.082 0.000 0.904 74 L HN 0.280 nan 8.230 nan 0.000 0.435 75 T N -0.577 113.971 114.554 -0.011 0.000 2.788 75 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 75 T C 2.321 177.009 174.700 -0.020 0.000 1.044 75 T CA 1.867 63.953 62.100 -0.024 0.000 1.139 75 T CB -0.087 68.740 68.868 -0.069 0.000 0.867 75 T HN 0.347 nan 8.240 nan 0.000 0.454 76 R N 1.663 122.140 120.500 -0.039 0.000 2.080 76 R HA 0.036 4.375 4.340 -0.002 0.000 0.236 76 R C 2.606 178.864 176.300 -0.070 0.000 1.137 76 R CA 1.902 57.973 56.100 -0.048 0.000 0.943 76 R CB -1.357 28.910 30.300 -0.054 0.000 0.846 76 R HN 0.440 nan 8.270 nan 0.000 0.431 77 R N -0.740 119.684 120.500 -0.126 0.000 2.073 77 R HA 0.111 4.450 4.340 -0.002 0.000 0.229 77 R C 2.272 178.402 176.300 -0.283 0.000 1.120 77 R CA 1.363 57.325 56.100 -0.230 0.000 0.967 77 R CB -0.859 29.236 30.300 -0.341 0.000 0.862 77 R HN 0.574 nan 8.270 nan 0.000 0.436 78 F N 0.852 120.699 119.950 -0.171 0.000 2.259 78 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 78 F C 2.485 178.281 175.800 -0.007 0.000 1.088 78 F CA 0.875 58.749 58.000 -0.211 0.000 1.358 78 F CB -0.039 38.675 39.000 -0.477 0.000 1.040 78 F HN -0.050 nan 8.300 nan 0.000 0.505 79 S N -0.241 115.529 115.700 0.118 0.000 2.368 79 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 79 S C 1.445 176.075 174.600 0.051 0.000 1.030 79 S CA 1.401 59.650 58.200 0.081 0.000 0.999 79 S CB -0.330 62.883 63.200 0.022 0.000 0.844 79 S HN 0.315 nan 8.310 nan 0.000 0.459 80 D N 1.265 121.673 120.400 0.013 0.000 2.263 80 D HA -0.003 4.636 4.640 -0.002 0.000 0.208 80 D C 1.171 177.477 176.300 0.011 0.000 0.971 80 D CA 0.665 54.662 54.000 -0.004 0.000 0.867 80 D CB -0.157 40.622 40.800 -0.034 0.000 0.929 80 D HN 0.347 nan 8.370 nan 0.000 0.492 81 L N -1.029 120.215 121.223 0.035 0.000 2.629 81 L HA 0.261 4.600 4.340 -0.002 0.000 0.230 81 L C 1.470 178.331 176.870 -0.015 0.000 1.151 81 L CA 0.190 55.053 54.840 0.038 0.000 0.924 81 L CB 0.200 42.262 42.059 0.005 0.000 1.137 81 L HN 0.099 nan 8.230 nan 0.000 0.457 82 G N -0.629 108.171 108.800 0.000 0.000 2.176 82 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.232 82 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.232 82 G C 0.172 174.985 174.900 -0.145 0.000 0.986 82 G CA -0.556 44.487 45.100 -0.094 0.000 0.643 82 G HN 0.160 nan 8.290 nan 0.000 0.522 83 F N 1.432 121.340 119.950 -0.071 0.000 2.418 83 F HA 0.456 4.981 4.527 -0.002 0.000 0.341 83 F C 1.085 176.836 175.800 -0.081 0.000 1.120 83 F CA 0.087 58.029 58.000 -0.097 0.000 1.232 83 F CB 0.835 39.742 39.000 -0.154 0.000 1.175 83 F HN 0.110 nan 8.300 nan 0.000 0.569 84 E N 2.684 122.946 120.200 0.103 0.000 2.001 84 E HA 0.315 4.664 4.350 -0.002 0.000 0.279 84 E C -1.385 175.220 176.600 0.008 0.000 1.045 84 E CA -0.407 56.015 56.400 0.037 0.000 0.833 84 E CB 0.606 30.317 29.700 0.018 0.000 1.077 84 E HN 0.380 nan 8.360 nan 0.000 0.397 85 V N 5.446 125.339 119.914 -0.035 0.000 2.465 85 V HA 0.267 4.386 4.120 -0.002 0.000 0.279 85 V C 0.061 176.052 176.094 -0.171 0.000 1.045 85 V CA -0.351 61.876 62.300 -0.121 0.000 0.938 85 V CB 1.198 32.950 31.823 -0.118 0.000 0.986 85 V HN 0.601 nan 8.190 nan 0.000 0.467 86 K N 3.924 124.177 120.400 -0.244 0.000 2.316 86 K HA 0.781 5.100 4.320 -0.002 0.000 0.251 86 K C -0.914 175.304 176.600 -0.638 0.000 0.934 86 K CA -0.511 55.546 56.287 -0.383 0.000 0.802 86 K CB 2.043 34.402 32.500 -0.235 0.000 1.171 86 K HN 0.890 nan 8.250 nan 0.000 0.426 87 C N -0.184 118.568 119.300 -0.914 0.000 2.898 87 C HA 0.811 5.269 4.460 -0.002 0.000 0.304 87 C C -1.208 173.059 174.990 -1.205 0.000 1.237 87 C CA -1.179 57.320 59.018 -0.865 0.000 1.529 87 C CB -0.171 27.304 27.740 -0.442 0.000 2.021 87 C HN 0.723 nan 8.230 nan 0.000 0.474 88 F N 1.476 121.287 119.950 -0.232 0.000 2.561 88 F HA 0.498 5.024 4.527 -0.002 0.000 0.313 88 F C -0.113 175.630 175.800 -0.095 0.000 1.126 88 F CA -0.640 57.292 58.000 -0.113 0.000 0.918 88 F CB 1.509 40.491 39.000 -0.030 0.000 1.199 88 F HN 0.548 nan 8.300 nan 0.000 0.444 89 N N 2.785 121.523 118.700 0.063 0.000 2.419 89 N HA 0.221 4.959 4.740 -0.002 0.000 0.277 89 N C -0.715 174.756 175.510 -0.065 0.000 1.006 89 N CA -0.283 52.739 53.050 -0.046 0.000 0.923 89 N CB 1.150 39.609 38.487 -0.045 0.000 1.140 89 N HN 0.591 nan 8.380 nan 0.000 0.488 90 D N 0.597 120.858 120.400 -0.232 0.000 2.723 90 D HA -0.184 4.455 4.640 -0.002 0.000 0.236 90 D C -0.146 176.201 176.300 0.077 0.000 1.138 90 D CA 0.672 54.620 54.000 -0.087 0.000 0.676 90 D CB -1.046 39.747 40.800 -0.011 0.000 1.069 90 D HN 0.480 nan 8.370 nan 0.000 0.430 91 L N -0.041 121.272 121.223 0.149 0.000 2.456 91 L HA 0.047 4.386 4.340 -0.002 0.000 0.272 91 L C 1.536 178.609 176.870 0.340 0.000 1.189 91 L CA 0.361 55.344 54.840 0.239 0.000 0.846 91 L CB 0.399 42.627 42.059 0.282 0.000 1.111 91 L HN -0.169 nan 8.230 nan 0.000 0.475 92 K N 1.516 122.048 120.400 0.220 0.000 2.230 92 K HA 0.151 4.470 4.320 -0.002 0.000 0.253 92 K C 1.041 177.751 176.600 0.183 0.000 1.008 92 K CA 0.063 56.492 56.287 0.235 0.000 0.910 92 K CB 0.572 33.157 32.500 0.142 0.000 0.994 92 K HN 0.720 nan 8.250 nan 0.000 0.495 93 A N 1.375 124.285 122.820 0.150 0.000 1.908 93 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 93 A C 2.134 179.752 177.584 0.058 0.000 1.181 93 A CA 1.943 54.033 52.037 0.089 0.000 0.627 93 A CB -0.517 18.515 19.000 0.053 0.000 0.818 93 A HN 0.950 nan 8.150 nan 0.000 0.445 94 E N -0.155 120.072 120.200 0.045 0.000 2.077 94 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 94 E C 1.898 178.516 176.600 0.029 0.000 0.989 94 E CA 1.467 57.881 56.400 0.024 0.000 0.800 94 E CB -0.137 29.567 29.700 0.007 0.000 0.746 94 E HN 0.767 nan 8.360 nan 0.000 0.452 95 E N 0.517 120.743 120.200 0.044 0.000 2.072 95 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 95 E C 2.294 178.917 176.600 0.039 0.000 0.985 95 E CA 0.826 57.249 56.400 0.037 0.000 0.801 95 E CB -0.102 29.630 29.700 0.052 0.000 0.750 95 E HN 0.306 nan 8.360 nan 0.000 0.452 96 L N 0.727 121.984 121.223 0.058 0.000 2.017 96 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 96 L C 2.158 179.026 176.870 -0.005 0.000 1.073 96 L CA 0.825 55.663 54.840 -0.003 0.000 0.745 96 L CB -0.057 41.986 42.059 -0.026 0.000 0.894 96 L HN 0.148 nan 8.230 nan 0.000 0.432 97 L N -0.588 120.664 121.223 0.049 0.000 2.042 97 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 97 L C 2.383 179.392 176.870 0.230 0.000 1.076 97 L CA 1.586 56.514 54.840 0.147 0.000 0.749 97 L CB -1.280 40.856 42.059 0.127 0.000 0.893 97 L HN 0.309 nan 8.230 nan 0.000 0.432 98 L N -0.197 121.087 121.223 0.102 0.000 2.017 98 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 98 L C 2.835 179.766 176.870 0.102 0.000 1.073 98 L CA 2.081 56.962 54.840 0.069 0.000 0.745 98 L CB -0.752 41.312 42.059 0.009 0.000 0.894 98 L HN 0.177 nan 8.230 nan 0.000 0.432 99 K N -0.387 120.053 120.400 0.066 0.000 2.057 99 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 99 K C 2.170 178.887 176.600 0.195 0.000 1.049 99 K CA 1.758 58.077 56.287 0.053 0.000 0.931 99 K CB -0.822 31.618 32.500 -0.100 0.000 0.714 99 K HN 0.571 nan 8.250 nan 0.000 0.440 100 I N 0.096 120.816 120.570 0.249 0.000 2.315 100 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 100 I C 2.561 178.770 176.117 0.154 0.000 1.117 100 I CA 1.669 63.165 61.300 0.327 0.000 1.404 100 I CB -0.145 38.061 38.000 0.344 0.000 1.071 100 I HN 0.491 nan 8.210 nan 0.000 0.419 101 H N 0.567 119.669 119.070 0.053 0.000 2.352 101 H HA -0.191 4.364 4.556 -0.002 0.000 0.299 101 H C 2.071 177.381 175.328 -0.029 0.000 1.097 101 H CA 2.016 58.045 56.048 -0.033 0.000 1.311 101 H CB -0.052 29.692 29.762 -0.030 0.000 1.377 101 H HN 0.498 nan 8.280 nan 0.000 0.504 102 E N 0.201 120.488 120.200 0.144 0.000 2.058 102 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 102 E C 2.432 179.077 176.600 0.075 0.000 0.997 102 E CA 1.242 57.693 56.400 0.085 0.000 0.801 102 E CB 0.043 29.789 29.700 0.076 0.000 0.746 102 E HN 0.135 nan 8.360 nan 0.000 0.450 103 V N 1.439 121.431 119.914 0.131 0.000 2.515 103 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 103 V C 2.383 178.567 176.094 0.151 0.000 1.058 103 V CA 1.847 64.249 62.300 0.169 0.000 1.064 103 V CB -0.558 31.446 31.823 0.302 0.000 0.675 103 V HN 0.349 nan 8.190 nan 0.000 0.461 104 S N 0.363 116.030 115.700 -0.056 0.000 2.489 104 S HA -0.135 4.333 4.470 -0.002 0.000 0.228 104 S C 1.873 176.385 174.600 -0.145 0.000 0.995 104 S CA 1.272 59.256 58.200 -0.361 0.000 0.934 104 S CB -0.414 62.201 63.200 -0.975 0.000 0.771 104 S HN 0.741 nan 8.310 nan 0.000 0.522 105 T N -0.849 113.672 114.554 -0.055 0.000 3.015 105 T HA 0.310 4.659 4.350 -0.002 0.000 0.250 105 T C 0.604 175.290 174.700 -0.023 0.000 1.057 105 T CA -0.064 62.011 62.100 -0.041 0.000 1.066 105 T CB -0.490 68.360 68.868 -0.030 0.000 0.959 105 T HN 0.147 nan 8.240 nan 0.000 0.488 106 V N 2.689 122.587 119.914 -0.026 0.000 2.963 106 V HA 0.301 4.420 4.120 -0.002 0.000 0.306 106 V C 0.925 176.946 176.094 -0.122 0.000 1.077 106 V CA -0.500 61.747 62.300 -0.088 0.000 1.124 106 V CB 1.214 32.957 31.823 -0.134 0.000 0.987 106 V HN 0.533 nan 8.190 nan 0.000 0.487 107 S N 1.898 117.527 115.700 -0.119 0.000 2.531 107 S HA 0.141 4.609 4.470 -0.002 0.000 0.279 107 S C 0.570 175.050 174.600 -0.200 0.000 1.305 107 S CA -0.381 57.775 58.200 -0.075 0.000 1.058 107 S CB -0.129 63.050 63.200 -0.035 0.000 0.899 107 S HN 0.791 nan 8.310 nan 0.000 0.493 108 H N 3.972 123.026 119.070 -0.027 0.000 2.487 108 H HA 0.271 4.826 4.556 -0.002 0.000 0.290 108 H C 1.623 176.917 175.328 -0.057 0.000 1.081 108 H CA 0.354 56.379 56.048 -0.039 0.000 1.116 108 H CB 0.117 29.851 29.762 -0.046 0.000 1.560 108 H HN 0.728 nan 8.280 nan 0.000 0.548 109 A N 1.525 124.375 122.820 0.049 0.000 1.972 109 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 109 A C 1.697 179.294 177.584 0.021 0.000 1.169 109 A CA 1.775 53.835 52.037 0.038 0.000 0.635 109 A CB -0.129 18.903 19.000 0.053 0.000 0.810 109 A HN 0.385 nan 8.150 nan 0.000 0.446 110 D N -0.787 119.623 120.400 0.017 0.000 2.427 110 D HA 0.473 5.112 4.640 -0.002 0.000 0.224 110 D C 0.177 176.483 176.300 0.010 0.000 1.157 110 D CA 0.453 54.487 54.000 0.057 0.000 0.828 110 D CB -0.336 40.498 40.800 0.058 0.000 0.974 110 D HN 0.336 nan 8.370 nan 0.000 0.498 111 A N 0.017 122.766 122.820 -0.118 0.000 2.337 111 A HA 0.455 4.773 4.320 -0.002 0.000 0.331 111 A C 0.519 177.865 177.584 -0.396 0.000 1.137 111 A CA -0.667 51.290 52.037 -0.134 0.000 0.807 111 A CB 1.302 20.298 19.000 -0.007 0.000 1.250 111 A HN -0.090 nan 8.150 nan 0.000 0.468 112 D N -0.408 119.884 120.400 -0.180 0.000 2.213 112 D HA 0.079 4.718 4.640 -0.002 0.000 0.205 112 D C 0.835 177.069 176.300 -0.110 0.000 0.961 112 D CA 1.949 55.893 54.000 -0.093 0.000 0.853 112 D CB -0.128 40.702 40.800 0.049 0.000 0.967 112 D HN 0.803 nan 8.370 nan 0.000 0.496 113 C N -2.234 117.028 119.300 -0.064 0.000 3.253 113 C HA 0.724 5.183 4.460 -0.002 0.000 0.362 113 C C -1.718 173.333 174.990 0.102 0.000 1.487 113 C CA -1.392 57.616 59.018 -0.017 0.000 1.179 113 C CB 0.889 28.638 27.740 0.015 0.000 1.660 113 C HN 0.060 nan 8.230 nan 0.000 0.438 114 F N 0.740 120.603 119.950 -0.146 0.000 2.561 114 F HA 0.794 5.319 4.527 -0.002 0.000 0.313 114 F C -1.072 174.517 175.800 -0.352 0.000 1.126 114 F CA -0.964 56.904 58.000 -0.222 0.000 0.918 114 F CB 1.852 40.613 39.000 -0.399 0.000 1.199 114 F HN 0.716 nan 8.300 nan 0.000 0.444 115 V N 5.010 124.219 119.914 -1.175 0.000 2.604 115 V HA 0.540 4.658 4.120 -0.002 0.000 0.305 115 V C -1.082 174.012 176.094 -1.667 0.000 1.043 115 V CA -0.770 60.739 62.300 -1.318 0.000 0.888 115 V CB 1.723 32.730 31.823 -1.361 0.000 0.995 115 V HN 0.978 nan 8.190 nan 0.000 0.429 116 C N 5.576 124.034 119.300 -1.403 0.000 2.446 116 C HA 0.775 5.234 4.460 -0.002 0.000 0.329 116 C C -0.697 173.906 174.990 -0.646 0.000 1.166 116 C CA -0.259 58.146 59.018 -1.022 0.000 1.341 116 C CB 0.619 27.765 27.740 -0.990 0.000 1.970 116 C HN 0.698 nan 8.230 nan 0.000 0.452 117 V N 6.187 125.767 119.914 -0.557 0.000 2.459 117 V HA 0.598 4.717 4.120 -0.002 0.000 0.295 117 V C -0.632 175.263 176.094 -0.332 0.000 1.029 117 V CA -0.271 61.842 62.300 -0.312 0.000 0.874 117 V CB 1.417 33.101 31.823 -0.231 0.000 0.985 117 V HN 0.730 nan 8.190 nan 0.000 0.438 118 F N 4.691 124.780 119.950 0.232 0.000 2.467 118 F HA 0.645 5.171 4.527 -0.002 0.000 0.336 118 F C -0.108 175.849 175.800 0.262 0.000 1.123 118 F CA -0.656 57.532 58.000 0.314 0.000 0.964 118 F CB 1.561 40.717 39.000 0.260 0.000 1.136 118 F HN 0.176 nan 8.300 nan 0.000 0.447 119 L N 3.530 125.022 121.223 0.448 0.000 2.318 119 L HA 0.657 4.996 4.340 -0.002 0.000 0.277 119 L C -0.127 176.982 176.870 0.398 0.000 1.008 119 L CA -0.203 54.840 54.840 0.338 0.000 0.846 119 L CB 1.325 43.531 42.059 0.245 0.000 1.220 119 L HN 0.719 nan 8.230 nan 0.000 0.423 120 S N 0.318 116.208 115.700 0.316 0.000 2.683 120 S HA 0.467 4.936 4.470 -0.002 0.000 0.269 120 S C -1.117 173.572 174.600 0.149 0.000 1.165 120 S CA -0.712 57.690 58.200 0.336 0.000 0.840 120 S CB 1.184 64.597 63.200 0.356 0.000 1.169 120 S HN 0.559 nan 8.310 nan 0.000 0.490 121 H N -0.010 119.179 119.070 0.198 0.000 2.597 121 H HA 0.652 5.207 4.556 -0.002 0.000 0.370 121 H C 0.643 176.095 175.328 0.207 0.000 1.281 121 H CA 0.758 56.838 56.048 0.054 0.000 1.422 121 H CB 0.966 30.553 29.762 -0.293 0.000 1.524 121 H HN 0.904 nan 8.280 nan 0.000 0.607 122 G N -1.614 107.375 108.800 0.314 0.000 2.559 122 G HA2 0.540 4.499 3.960 -0.002 0.000 0.291 122 G HA3 0.540 4.499 3.960 -0.002 0.000 0.291 122 G C -1.482 173.396 174.900 -0.036 0.000 1.424 122 G CA 0.122 45.291 45.100 0.116 0.000 0.786 122 G HN 0.787 nan 8.290 nan 0.000 0.485 123 E N -1.880 118.047 120.200 -0.456 0.000 2.416 123 E HA 0.812 5.161 4.350 -0.002 0.000 0.280 123 E C 0.880 177.066 176.600 -0.689 0.000 1.055 123 E CA 0.591 56.745 56.400 -0.409 0.000 0.825 123 E CB 0.679 30.293 29.700 -0.142 0.000 1.312 123 E HN 2.577 nan 8.360 nan 0.000 0.452 124 G N 1.042 109.635 108.800 -0.346 0.000 2.672 124 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.324 124 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.324 124 G C 0.462 175.194 174.900 -0.279 0.000 1.286 124 G CA 0.865 45.809 45.100 -0.261 0.000 1.004 124 G HN 1.207 nan 8.290 nan 0.000 0.548 125 N N 1.954 120.535 118.700 -0.198 0.000 2.389 125 N HA 0.271 5.009 4.740 -0.002 0.000 0.260 125 N C 0.030 175.486 175.510 -0.090 0.000 1.191 125 N CA 0.832 53.800 53.050 -0.135 0.000 0.885 125 N CB 0.373 38.811 38.487 -0.081 0.000 1.162 125 N HN 0.948 nan 8.380 nan 0.000 0.512 126 H N -1.332 117.658 119.070 -0.133 0.000 2.797 126 H HA 0.717 5.272 4.556 -0.002 0.000 0.372 126 H C -0.170 175.038 175.328 -0.200 0.000 1.168 126 H CA -1.127 54.801 56.048 -0.199 0.000 1.163 126 H CB 1.080 30.677 29.762 -0.274 0.000 1.778 126 H HN -0.048 nan 8.280 nan 0.000 0.551 127 I N -1.797 118.713 120.570 -0.101 0.000 3.023 127 I HA 0.482 4.651 4.170 -0.002 0.000 0.312 127 I C -1.238 174.790 176.117 -0.148 0.000 1.056 127 I CA -1.348 59.904 61.300 -0.079 0.000 1.033 127 I CB 1.291 39.232 38.000 -0.097 0.000 1.233 127 I HN 0.560 nan 8.210 nan 0.000 0.462 128 Y N 1.961 122.281 120.300 0.032 0.000 2.330 128 Y HA 0.749 5.298 4.550 -0.002 0.000 0.336 128 Y C 0.741 176.631 175.900 -0.017 0.000 1.036 128 Y CA -0.245 57.876 58.100 0.034 0.000 1.125 128 Y CB 1.668 40.119 38.460 -0.015 0.000 1.194 128 Y HN 0.892 nan 8.280 nan 0.000 0.469 129 A N 2.560 125.474 122.820 0.157 0.000 2.336 129 A HA 0.110 4.429 4.320 -0.002 0.000 0.278 129 A C 0.848 178.734 177.584 0.502 0.000 1.371 129 A CA -0.247 51.896 52.037 0.177 0.000 0.842 129 A CB -0.182 18.942 19.000 0.207 0.000 1.363 129 A HN 0.930 nan 8.150 nan 0.000 0.517 130 Y N 0.061 120.617 120.300 0.427 0.000 2.181 130 Y HA -0.214 4.335 4.550 -0.002 0.000 0.288 130 Y C 1.593 177.751 175.900 0.431 0.000 1.146 130 Y CA 2.757 61.091 58.100 0.389 0.000 1.164 130 Y CB 0.215 38.820 38.460 0.242 0.000 0.982 130 Y HN 0.696 nan 8.280 nan 0.000 0.515 131 D N -1.035 119.585 120.400 0.366 0.000 2.474 131 D HA 0.370 5.009 4.640 -0.002 0.000 0.213 131 D C 0.117 176.520 176.300 0.172 0.000 1.120 131 D CA 0.712 54.838 54.000 0.209 0.000 0.836 131 D CB 0.201 41.072 40.800 0.120 0.000 1.019 131 D HN 0.232 nan 8.370 nan 0.000 0.507 132 A N 0.458 123.412 122.820 0.222 0.000 2.597 132 A HA 0.485 4.804 4.320 -0.002 0.000 0.292 132 A C -1.084 176.536 177.584 0.060 0.000 1.057 132 A CA -1.071 51.047 52.037 0.135 0.000 0.674 132 A CB 1.269 20.290 19.000 0.036 0.000 1.278 132 A HN 0.116 nan 8.150 nan 0.000 0.416 133 K N 0.862 121.150 120.400 -0.186 0.000 2.202 133 K HA 0.713 5.031 4.320 -0.002 0.000 0.264 133 K C -0.983 175.454 176.600 -0.271 0.000 1.010 133 K CA -0.087 55.909 56.287 -0.485 0.000 0.940 133 K CB 0.738 32.666 32.500 -0.954 0.000 0.983 133 K HN 0.518 nan 8.250 nan 0.000 0.475 134 I N 1.853 122.282 120.570 -0.236 0.000 2.533 134 I HA 0.146 4.315 4.170 -0.002 0.000 0.290 134 I C -0.345 175.684 176.117 -0.146 0.000 1.056 134 I CA -1.167 60.035 61.300 -0.164 0.000 1.057 134 I CB 2.096 40.008 38.000 -0.145 0.000 1.240 134 I HN 0.594 nan 8.210 nan 0.000 0.423 135 E N 5.288 125.419 120.200 -0.115 0.000 2.360 135 E HA 0.172 4.521 4.350 -0.002 0.000 0.269 135 E C 0.953 177.482 176.600 -0.119 0.000 1.022 135 E CA 0.020 56.370 56.400 -0.084 0.000 0.887 135 E CB 1.546 31.203 29.700 -0.071 0.000 0.990 135 E HN 0.529 nan 8.360 nan 0.000 0.426 136 I N 2.012 122.509 120.570 -0.122 0.000 2.286 136 I HA -0.357 3.811 4.170 -0.002 0.000 0.248 136 I C 2.526 178.552 176.117 -0.151 0.000 1.115 136 I CA 1.322 62.520 61.300 -0.169 0.000 1.392 136 I CB -0.188 37.751 38.000 -0.103 0.000 1.065 136 I HN 0.536 nan 8.210 nan 0.000 0.418 137 Q N 0.496 120.225 119.800 -0.117 0.000 2.224 137 Q HA -0.197 4.142 4.340 -0.002 0.000 0.203 137 Q C 1.955 177.897 176.000 -0.098 0.000 0.970 137 Q CA 1.903 57.632 55.803 -0.124 0.000 0.865 137 Q CB -0.853 27.822 28.738 -0.105 0.000 0.922 137 Q HN 0.585 nan 8.270 nan 0.000 0.445 138 T N -0.855 113.651 114.554 -0.080 0.000 2.915 138 T HA -0.040 4.309 4.350 -0.002 0.000 0.269 138 T C 1.779 176.461 174.700 -0.029 0.000 1.071 138 T CA 0.909 62.979 62.100 -0.051 0.000 1.132 138 T CB -0.226 68.616 68.868 -0.043 0.000 0.878 138 T HN 0.298 nan 8.240 nan 0.000 0.479 139 L N 1.406 122.617 121.223 -0.019 0.000 2.168 139 L HA 0.086 4.425 4.340 -0.002 0.000 0.203 139 L C 3.287 180.297 176.870 0.233 0.000 1.078 139 L CA 1.398 56.312 54.840 0.122 0.000 0.780 139 L CB -0.987 41.165 42.059 0.155 0.000 0.939 139 L HN 0.431 nan 8.230 nan 0.000 0.451 140 T N -2.836 111.707 114.554 -0.017 0.000 2.904 140 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 140 T C 1.970 176.778 174.700 0.181 0.000 1.059 140 T CA 0.890 62.953 62.100 -0.061 0.000 1.137 140 T CB -0.772 67.791 68.868 -0.509 0.000 0.879 140 T HN 0.347 nan 8.240 nan 0.000 0.467 141 G N 1.687 110.503 108.800 0.027 0.000 2.462 141 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.220 141 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.220 141 G C 1.426 176.355 174.900 0.049 0.000 1.121 141 G CA 0.575 45.684 45.100 0.015 0.000 0.758 141 G HN 0.554 nan 8.290 nan 0.000 0.559 142 L N -0.901 120.313 121.223 -0.014 0.000 2.456 142 L HA 0.146 4.485 4.340 -0.002 0.000 0.224 142 L C 1.561 178.189 176.870 -0.403 0.000 1.148 142 L CA 0.369 55.039 54.840 -0.282 0.000 0.825 142 L CB -0.116 41.602 42.059 -0.568 0.000 0.937 142 L HN 0.171 nan 8.230 nan 0.000 0.450 143 F N -0.869 119.201 119.950 0.201 0.000 2.678 143 F HA 0.193 4.719 4.527 -0.002 0.000 0.305 143 F C 1.179 177.179 175.800 0.333 0.000 1.090 143 F CA -0.536 57.592 58.000 0.212 0.000 1.272 143 F CB 0.027 39.198 39.000 0.286 0.000 1.060 143 F HN -0.196 nan 8.300 nan 0.000 0.576 144 K N 0.188 120.884 120.400 0.494 0.000 2.336 144 K HA 0.130 4.448 4.320 -0.002 0.000 0.262 144 K C 1.567 178.334 176.600 0.278 0.000 0.992 144 K CA 0.392 56.946 56.287 0.446 0.000 0.927 144 K CB 0.397 33.046 32.500 0.248 0.000 0.956 144 K HN 0.228 nan 8.250 nan 0.000 0.495 145 G N 1.585 110.538 108.800 0.255 0.000 2.432 145 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 145 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 145 G C 0.988 176.017 174.900 0.214 0.000 1.135 145 G CA 1.119 46.337 45.100 0.196 0.000 0.767 145 G HN 0.863 nan 8.290 nan 0.000 0.550 146 D N 0.557 121.068 120.400 0.186 0.000 2.234 146 D HA -0.050 4.589 4.640 -0.002 0.000 0.205 146 D C 1.805 178.250 176.300 0.242 0.000 0.962 146 D CA 0.625 54.753 54.000 0.215 0.000 0.855 146 D CB -0.202 40.677 40.800 0.132 0.000 0.951 146 D HN 0.134 nan 8.370 nan 0.000 0.500 147 K N -0.170 120.312 120.400 0.136 0.000 2.305 147 K HA 0.057 4.376 4.320 -0.002 0.000 0.199 147 K C 0.428 177.001 176.600 -0.046 0.000 1.047 147 K CA 0.070 56.369 56.287 0.021 0.000 0.976 147 K CB 0.014 32.502 32.500 -0.020 0.000 0.765 147 K HN 0.190 nan 8.250 nan 0.000 0.474 148 C N 1.658 120.987 119.300 0.048 0.000 3.362 148 C HA 0.323 4.782 4.460 -0.002 0.000 0.276 148 C C 1.275 176.347 174.990 0.136 0.000 1.102 148 C CA -0.760 58.262 59.018 0.006 0.000 1.361 148 C CB -1.245 26.472 27.740 -0.038 0.000 1.822 148 C HN 0.534 nan 8.230 nan 0.000 0.538 149 H N 1.213 120.301 119.070 0.030 0.000 2.456 149 H HA -0.106 4.449 4.556 -0.002 0.000 0.296 149 H C 2.233 177.587 175.328 0.043 0.000 1.079 149 H CA 1.495 57.568 56.048 0.041 0.000 1.322 149 H CB 0.457 30.243 29.762 0.039 0.000 1.388 149 H HN 0.739 nan 8.280 nan 0.000 0.538 150 S N 0.465 116.264 115.700 0.164 0.000 2.607 150 S HA 0.020 4.489 4.470 -0.002 0.000 0.224 150 S C 1.493 176.139 174.600 0.076 0.000 0.969 150 S CA 0.285 58.559 58.200 0.124 0.000 0.927 150 S CB -0.041 63.238 63.200 0.132 0.000 0.772 150 S HN 0.321 nan 8.310 nan 0.000 0.533 151 L N 1.514 122.758 121.223 0.035 0.000 2.728 151 L HA 0.360 4.699 4.340 -0.002 0.000 0.238 151 L C -0.135 176.740 176.870 0.009 0.000 1.143 151 L CA -0.294 54.526 54.840 -0.033 0.000 0.937 151 L CB 0.636 42.611 42.059 -0.140 0.000 1.225 151 L HN 0.133 nan 8.230 nan 0.000 0.507 152 V N 1.160 121.113 119.914 0.065 0.000 2.599 152 V HA 0.181 4.300 4.120 -0.002 0.000 0.300 152 V C 1.418 177.566 176.094 0.091 0.000 1.034 152 V CA 1.293 63.642 62.300 0.083 0.000 1.115 152 V CB 0.500 32.376 31.823 0.088 0.000 0.934 152 V HN 0.658 nan 8.190 nan 0.000 0.485 153 G N 4.297 113.167 108.800 0.117 0.000 2.176 153 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.253 153 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.253 153 G C 0.113 175.129 174.900 0.194 0.000 0.979 153 G CA 0.224 45.427 45.100 0.171 0.000 0.641 153 G HN 0.617 nan 8.290 nan 0.000 0.530 154 K N 0.753 121.184 120.400 0.052 0.000 2.259 154 K HA 0.536 4.855 4.320 -0.002 0.000 0.252 154 K C -2.896 173.569 176.600 -0.226 0.000 0.936 154 K CA -2.286 53.951 56.287 -0.083 0.000 0.810 154 K CB 2.456 34.902 32.500 -0.090 0.000 1.143 154 K HN -0.093 nan 8.250 nan 0.000 0.427 155 P HA 0.034 nan 4.420 nan 0.000 0.267 155 P C -1.257 175.899 177.300 -0.240 0.000 1.205 155 P CA -0.022 62.840 63.100 -0.396 0.000 0.765 155 P CB 0.408 31.814 31.700 -0.488 0.000 0.828 156 K N 3.669 123.920 120.400 -0.249 0.000 2.507 156 K HA 0.486 4.805 4.320 -0.002 0.000 0.253 156 K C -0.515 176.035 176.600 -0.084 0.000 0.969 156 K CA -0.294 55.837 56.287 -0.258 0.000 0.908 156 K CB 1.009 33.167 32.500 -0.570 0.000 1.127 156 K HN 0.399 nan 8.250 nan 0.000 0.437 157 I N 3.857 124.270 120.570 -0.262 0.000 2.355 157 I HA 0.364 4.533 4.170 -0.002 0.000 0.288 157 I C -0.852 175.017 176.117 -0.413 0.000 0.999 157 I CA -0.796 60.422 61.300 -0.137 0.000 1.163 157 I CB 0.709 38.616 38.000 -0.155 0.000 1.316 157 I HN 0.337 nan 8.210 nan 0.000 0.454 158 F N 6.694 126.640 119.950 -0.007 0.000 2.458 158 F HA 0.599 5.125 4.527 -0.002 0.000 0.336 158 F C 0.043 175.848 175.800 0.008 0.000 1.114 158 F CA -0.619 57.380 58.000 -0.002 0.000 0.987 158 F CB 1.515 40.585 39.000 0.116 0.000 1.130 158 F HN 0.165 nan 8.300 nan 0.000 0.458 159 I N 4.922 125.570 120.570 0.130 0.000 2.436 159 I HA 0.456 4.625 4.170 -0.002 0.000 0.289 159 I C -0.871 175.374 176.117 0.214 0.000 1.010 159 I CA -0.474 60.925 61.300 0.164 0.000 1.098 159 I CB 1.938 40.033 38.000 0.157 0.000 1.266 159 I HN 0.423 nan 8.210 nan 0.000 0.434 160 I N 5.620 126.279 120.570 0.148 0.000 2.468 160 I HA 0.221 4.390 4.170 -0.002 0.000 0.284 160 I C -0.676 175.552 176.117 0.185 0.000 1.038 160 I CA -0.659 60.754 61.300 0.188 0.000 1.083 160 I CB 1.878 39.892 38.000 0.023 0.000 1.223 160 I HN 0.498 nan 8.210 nan 0.000 0.443 161 Q N 6.430 126.382 119.800 0.254 0.000 2.368 161 Q HA 0.796 5.135 4.340 -0.002 0.000 0.256 161 Q C -1.233 174.881 176.000 0.191 0.000 0.980 161 Q CA -0.284 55.652 55.803 0.222 0.000 0.887 161 Q CB 1.437 30.347 28.738 0.286 0.000 1.221 161 Q HN 0.767 nan 8.270 nan 0.000 0.458 162 A N 2.652 125.560 122.820 0.147 0.000 2.590 162 A HA 0.496 4.815 4.320 -0.002 0.000 0.294 162 A C -0.823 176.823 177.584 0.102 0.000 1.046 162 A CA -0.779 51.338 52.037 0.135 0.000 0.684 162 A CB 0.414 19.508 19.000 0.156 0.000 1.279 162 A HN 0.738 nan 8.150 nan 0.000 0.415 163 C N 0.402 119.764 119.300 0.104 0.000 2.727 163 C HA 0.410 4.869 4.460 -0.002 0.000 0.401 163 C C 1.651 176.662 174.990 0.035 0.000 1.294 163 C CA 0.128 59.199 59.018 0.088 0.000 2.134 163 C CB -0.176 27.647 27.740 0.138 0.000 2.724 163 C HN 0.849 nan 8.230 nan 0.000 0.677 164 R N 0.755 121.252 120.500 -0.004 0.000 2.566 164 R HA 0.398 4.737 4.340 -0.002 0.000 0.388 164 R C 0.461 176.673 176.300 -0.147 0.000 0.989 164 R CA 0.391 56.436 56.100 -0.093 0.000 1.164 164 R CB 0.670 30.910 30.300 -0.100 0.000 1.459 164 R HN 0.986 nan 8.270 nan 0.000 0.553 165 G N 1.333 110.056 108.800 -0.128 0.000 2.351 165 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.279 165 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.279 165 G C -1.188 173.541 174.900 -0.285 0.000 1.297 165 G CA -0.504 44.483 45.100 -0.189 0.000 0.886 165 G HN 0.154 nan 8.290 nan 0.000 0.493 166 N N -0.335 118.130 118.700 -0.391 0.000 2.235 166 N HA 0.191 4.930 4.740 -0.002 0.000 0.231 166 N C -0.043 175.001 175.510 -0.777 0.000 1.177 166 N CA -0.124 52.541 53.050 -0.643 0.000 0.874 166 N CB 0.659 39.002 38.487 -0.239 0.000 1.097 166 N HN 0.394 nan 8.380 nan 0.000 0.518 167 Q N 0.637 120.073 119.800 -0.607 0.000 2.261 167 Q HA 0.146 4.484 4.340 -0.002 0.000 0.252 167 Q C -0.848 175.028 176.000 -0.207 0.000 0.915 167 Q CA 0.043 55.625 55.803 -0.368 0.000 0.915 167 Q CB 1.160 29.658 28.738 -0.401 0.000 1.204 167 Q HN 0.493 nan 8.270 nan 0.000 0.421 168 H N 1.973 121.008 119.070 -0.058 0.000 2.638 168 H HA 0.119 4.674 4.556 -0.002 0.000 0.303 168 H C -0.719 174.745 175.328 0.227 0.000 1.034 168 H CA -0.691 55.461 56.048 0.173 0.000 1.225 168 H CB 0.886 30.816 29.762 0.279 0.000 1.394 168 H HN 0.471 nan 8.280 nan 0.000 0.477 169 D N 3.638 124.271 120.400 0.388 0.000 2.443 169 D HA -0.003 4.636 4.640 -0.002 0.000 0.239 169 D C -0.133 176.208 176.300 0.069 0.000 1.136 169 D CA 0.012 54.100 54.000 0.148 0.000 0.879 169 D CB 1.023 41.695 40.800 -0.214 0.000 1.195 169 D HN 0.312 nan 8.370 nan 0.000 0.443 170 V N 1.361 121.307 119.914 0.052 0.000 2.834 170 V HA 0.735 4.854 4.120 -0.002 0.000 0.313 170 V C -2.378 173.718 176.094 0.003 0.000 1.060 170 V CA -1.622 60.685 62.300 0.013 0.000 0.989 170 V CB 1.432 33.268 31.823 0.022 0.000 1.041 170 V HN 0.483 nan 8.190 nan 0.000 0.459 171 P HA 0.532 nan 4.420 nan 0.000 0.284 171 P C -0.742 176.553 177.300 -0.008 0.000 1.253 171 P CA -0.229 62.864 63.100 -0.011 0.000 0.800 171 P CB 1.710 33.397 31.700 -0.022 0.000 0.961 172 V N 0.768 120.677 119.914 -0.008 0.000 3.141 172 V HA 0.767 4.886 4.120 -0.002 0.000 0.312 172 V C -0.053 176.035 176.094 -0.010 0.000 1.157 172 V CA -1.261 61.035 62.300 -0.006 0.000 1.041 172 V CB 1.876 33.699 31.823 -0.001 0.000 1.071 172 V HN 0.578 nan 8.190 nan 0.000 0.441 173 I N -0.953 119.612 120.570 -0.008 0.000 2.785 173 I HA 0.848 5.017 4.170 -0.002 0.000 0.302 173 I C -2.469 173.644 176.117 -0.007 0.000 1.069 173 I CA -2.022 59.272 61.300 -0.010 0.000 1.045 173 I CB 2.060 40.054 38.000 -0.011 0.000 1.236 173 I HN 0.614 nan 8.210 nan 0.000 0.429 174 P HA 0.370 nan 4.420 nan 0.000 0.280 174 P C -0.423 176.875 177.300 -0.004 0.000 1.244 174 P CA -0.384 62.713 63.100 -0.005 0.000 0.784 174 P CB 1.418 33.115 31.700 -0.005 0.000 0.913 198 Y N -0.187 120.135 120.300 0.036 0.000 2.524 198 Y HA 0.716 5.265 4.550 -0.002 0.000 0.344 198 Y C 0.793 176.715 175.900 0.037 0.000 1.012 198 Y CA -0.582 57.540 58.100 0.038 0.000 1.068 198 Y CB 1.933 40.420 38.460 0.046 0.000 1.249 198 Y HN 0.844 nan 8.280 nan 0.000 0.468 199 T N -0.156 114.513 114.554 0.191 0.000 2.816 199 T HA 0.649 4.998 4.350 -0.002 0.000 0.282 199 T C -0.458 174.323 174.700 0.135 0.000 0.993 199 T CA -0.742 61.433 62.100 0.126 0.000 0.994 199 T CB 0.750 69.671 68.868 0.089 0.000 1.025 199 T HN 0.517 nan 8.240 nan 0.000 0.529 200 L N 1.112 122.398 121.223 0.105 0.000 2.342 200 L HA 0.514 4.853 4.340 -0.002 0.000 0.271 200 L C -2.090 174.838 176.870 0.096 0.000 1.008 200 L CA -2.492 52.411 54.840 0.105 0.000 0.818 200 L CB 1.821 43.949 42.059 0.114 0.000 1.296 200 L HN 0.596 nan 8.230 nan 0.000 0.427 201 P HA 0.148 nan 4.420 nan 0.000 0.271 201 P C 0.128 177.503 177.300 0.126 0.000 1.216 201 P CA -0.330 62.829 63.100 0.099 0.000 0.776 201 P CB 1.054 32.811 31.700 0.095 0.000 0.881 202 A N 2.714 125.603 122.820 0.116 0.000 2.125 202 A HA -0.009 4.310 4.320 -0.002 0.000 0.219 202 A C 1.948 179.662 177.584 0.217 0.000 1.156 202 A CA 1.664 53.791 52.037 0.150 0.000 0.671 202 A CB -1.160 17.912 19.000 0.120 0.000 0.794 202 A HN 0.667 nan 8.150 nan 0.000 0.459 203 G N -1.150 107.757 108.800 0.179 0.000 3.042 203 G HA2 0.418 4.376 3.960 -0.002 0.000 0.212 203 G HA3 0.418 4.376 3.960 -0.002 0.000 0.212 203 G C 0.630 175.733 174.900 0.340 0.000 1.166 203 G CA 0.561 45.776 45.100 0.192 0.000 0.767 203 G HN 0.730 nan 8.290 nan 0.000 0.546 204 A N 0.148 123.155 122.820 0.312 0.000 2.332 204 A HA 0.487 4.806 4.320 -0.002 0.000 0.258 204 A C 0.808 178.603 177.584 0.352 0.000 1.087 204 A CA 0.251 52.468 52.037 0.299 0.000 0.802 204 A CB 0.207 19.332 19.000 0.208 0.000 1.042 204 A HN 0.327 nan 8.150 nan 0.000 0.489 205 D N -1.615 118.971 120.400 0.310 0.000 3.068 205 D HA -0.149 4.490 4.640 -0.002 0.000 0.218 205 D C -0.669 175.712 176.300 0.134 0.000 1.145 205 D CA 1.237 55.377 54.000 0.235 0.000 0.896 205 D CB -1.776 39.126 40.800 0.171 0.000 1.105 205 D HN 0.422 nan 8.370 nan 0.000 0.423 206 F N 0.012 120.072 119.950 0.183 0.000 2.379 206 F HA 0.526 5.051 4.527 -0.002 0.000 0.332 206 F C 0.672 176.603 175.800 0.219 0.000 1.096 206 F CA -0.862 57.265 58.000 0.211 0.000 1.105 206 F CB 1.155 40.271 39.000 0.194 0.000 1.189 206 F HN -0.125 nan 8.300 nan 0.000 0.515 207 L N 4.814 126.297 121.223 0.434 0.000 2.404 207 L HA 0.510 4.849 4.340 -0.002 0.000 0.272 207 L C -1.408 175.704 176.870 0.404 0.000 0.980 207 L CA -0.593 54.475 54.840 0.380 0.000 0.836 207 L CB 1.156 43.405 42.059 0.316 0.000 1.238 207 L HN 0.412 nan 8.230 nan 0.000 0.408 208 M N 4.990 124.813 119.600 0.372 0.000 2.066 208 M HA 0.397 4.876 4.480 -0.002 0.000 0.340 208 M C -1.128 175.319 176.300 0.245 0.000 1.053 208 M CA -0.161 55.304 55.300 0.276 0.000 0.983 208 M CB 0.878 33.642 32.600 0.274 0.000 1.520 208 M HN 0.551 nan 8.290 nan 0.000 0.428 209 C N 4.669 124.047 119.300 0.131 0.000 2.293 209 C HA 0.617 5.076 4.460 -0.002 0.000 0.323 209 C C -0.364 174.656 174.990 0.050 0.000 1.240 209 C CA -1.020 58.141 59.018 0.240 0.000 1.497 209 C CB -0.860 27.076 27.740 0.327 0.000 2.171 209 C HN 0.692 nan 8.230 nan 0.000 0.465 210 Y N 1.169 121.540 120.300 0.119 0.000 2.420 210 Y HA 0.339 4.888 4.550 -0.002 0.000 0.334 210 Y C 1.708 177.326 175.900 -0.470 0.000 1.094 210 Y CA -0.285 57.773 58.100 -0.069 0.000 1.126 210 Y CB 1.538 39.986 38.460 -0.021 0.000 1.217 210 Y HN 0.720 nan 8.280 nan 0.000 0.462 211 S N 0.441 115.811 115.700 -0.551 0.000 2.447 211 S HA 0.007 4.476 4.470 -0.002 0.000 0.233 211 S C 0.307 174.731 174.600 -0.294 0.000 1.006 211 S CA 0.708 58.305 58.200 -1.006 0.000 0.957 211 S CB -0.121 62.823 63.200 -0.428 0.000 0.773 211 S HN 0.424 nan 8.310 nan 0.000 0.507 212 V N -0.090 119.783 119.914 -0.069 0.000 3.120 212 V HA 0.718 4.837 4.120 -0.002 0.000 0.303 212 V C -0.288 175.833 176.094 0.046 0.000 1.238 212 V CA -0.763 61.551 62.300 0.023 0.000 1.008 212 V CB 1.531 33.390 31.823 0.061 0.000 1.064 212 V HN 0.567 nan 8.190 nan 0.000 0.434 213 A N 3.403 126.265 122.820 0.071 0.000 2.429 213 A HA 0.410 4.729 4.320 -0.002 0.000 0.242 213 A C 0.280 177.945 177.584 0.136 0.000 1.088 213 A CA -0.046 52.052 52.037 0.101 0.000 0.784 213 A CB -0.062 19.032 19.000 0.156 0.000 1.038 213 A HN 0.900 nan 8.150 nan 0.000 0.501 214 E N -0.512 119.680 120.200 -0.013 0.000 2.452 214 E HA 0.314 4.663 4.350 -0.002 0.000 0.261 214 E C 1.085 177.579 176.600 -0.177 0.000 0.987 214 E CA 1.114 57.437 56.400 -0.129 0.000 0.926 214 E CB 0.181 29.780 29.700 -0.167 0.000 0.934 214 E HN 1.292 nan 8.360 nan 0.000 0.452 215 G N 2.281 110.940 108.800 -0.234 0.000 2.175 215 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.244 215 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.244 215 G C -0.398 174.255 174.900 -0.412 0.000 0.982 215 G CA -0.149 44.732 45.100 -0.365 0.000 0.641 215 G HN 0.504 nan 8.290 nan 0.000 0.527 216 Y N -0.668 119.540 120.300 -0.154 0.000 2.528 216 Y HA 0.681 5.229 4.550 -0.003 0.000 0.335 216 Y C 0.628 176.448 175.900 -0.133 0.000 1.093 216 Y CA -1.524 56.481 58.100 -0.159 0.000 1.134 216 Y CB 0.867 39.295 38.460 -0.053 0.000 1.253 216 Y HN 0.087 nan 8.280 nan 0.000 0.478 217 Y N 0.663 120.983 120.300 0.033 0.000 2.578 217 Y HA 0.189 4.738 4.550 -0.001 0.000 0.339 217 Y C 0.664 176.420 175.900 -0.241 0.000 1.231 217 Y CA -0.267 57.715 58.100 -0.197 0.000 1.461 217 Y CB 0.664 38.834 38.460 -0.484 0.000 1.323 217 Y HN 0.382 nan 8.280 nan 0.000 0.590 218 S N 0.890 116.508 115.700 -0.137 0.000 2.566 218 S HA 0.586 5.055 4.470 -0.002 0.000 0.298 218 S C -1.446 172.863 174.600 -0.486 0.000 1.083 218 S CA -0.665 57.409 58.200 -0.209 0.000 0.978 218 S CB 0.433 63.612 63.200 -0.036 0.000 1.073 218 S HN 0.655 nan 8.310 nan 0.000 0.491 219 H N 1.334 120.180 119.070 -0.373 0.000 2.529 219 H HA 0.667 5.222 4.556 -0.002 0.000 0.348 219 H C -0.042 174.993 175.328 -0.488 0.000 1.152 219 H CA -0.714 54.933 56.048 -0.669 0.000 1.202 219 H CB 1.248 30.004 29.762 -1.677 0.000 1.562 219 H HN 0.504 nan 8.280 nan 0.000 0.515 220 R N 1.783 122.167 120.500 -0.193 0.000 2.514 220 R HA 0.246 4.585 4.340 -0.002 0.000 0.296 220 R C -1.158 175.168 176.300 0.044 0.000 1.012 220 R CA -0.625 55.460 56.100 -0.024 0.000 0.897 220 R CB 1.215 31.517 30.300 0.004 0.000 1.184 220 R HN 0.705 nan 8.270 nan 0.000 0.440 221 E N 1.944 122.232 120.200 0.147 0.000 2.313 221 E HA 0.035 4.384 4.350 -0.002 0.000 0.276 221 E C 0.742 177.411 176.600 0.115 0.000 1.031 221 E CA 0.066 56.567 56.400 0.168 0.000 0.857 221 E CB 1.588 31.427 29.700 0.231 0.000 1.040 221 E HN 0.741 nan 8.360 nan 0.000 0.408 222 T N -0.986 113.625 114.554 0.095 0.000 2.962 222 T HA -0.077 4.272 4.350 -0.002 0.000 0.270 222 T C 1.419 176.158 174.700 0.066 0.000 1.088 222 T CA 0.602 62.745 62.100 0.072 0.000 1.127 222 T CB 0.130 69.035 68.868 0.062 0.000 0.883 222 T HN 0.227 nan 8.240 nan 0.000 0.493 223 V N 1.314 121.271 119.914 0.071 0.000 3.013 223 V HA 0.151 4.270 4.120 -0.002 0.000 0.238 223 V C 2.169 178.301 176.094 0.064 0.000 1.161 223 V CA 0.455 62.790 62.300 0.058 0.000 1.170 223 V CB -0.121 31.731 31.823 0.048 0.000 0.917 223 V HN 0.349 nan 8.190 nan 0.000 0.478 224 N N 0.710 119.459 118.700 0.083 0.000 2.457 224 N HA 0.186 4.925 4.740 -0.002 0.000 0.180 224 N C 1.032 176.599 175.510 0.096 0.000 1.050 224 N CA 1.148 54.248 53.050 0.084 0.000 0.906 224 N CB 0.500 39.047 38.487 0.099 0.000 0.968 224 N HN 0.574 nan 8.380 nan 0.000 0.445 225 G N 0.158 109.024 108.800 0.110 0.000 2.582 225 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.222 225 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.222 225 G C -0.361 174.641 174.900 0.170 0.000 1.311 225 G CA -0.207 44.963 45.100 0.118 0.000 0.915 225 G HN 0.409 nan 8.290 nan 0.000 0.528 226 S N -0.617 115.189 115.700 0.177 0.000 2.593 226 S HA 0.370 4.838 4.470 -0.002 0.000 0.269 226 S C 1.147 175.970 174.600 0.372 0.000 1.334 226 S CA 0.714 59.052 58.200 0.230 0.000 1.015 226 S CB 0.917 64.249 63.200 0.220 0.000 0.912 226 S HN 0.864 nan 8.310 nan 0.000 0.541 227 W N 0.768 122.177 121.300 0.182 0.000 2.335 227 W HA -0.102 4.557 4.660 -0.003 0.000 0.311 227 W C 2.330 178.961 176.519 0.187 0.000 1.213 227 W CA 0.987 58.431 57.345 0.165 0.000 1.274 227 W CB -1.528 28.047 29.460 0.192 0.000 1.148 227 W HN 0.997 nan 8.180 nan 0.000 0.498 228 Y N 0.428 120.947 120.300 0.366 0.000 2.163 228 Y HA -0.201 4.348 4.550 -0.002 0.000 0.288 228 Y C 2.260 178.264 175.900 0.173 0.000 1.136 228 Y CA 1.778 60.025 58.100 0.244 0.000 1.147 228 Y CB -0.711 37.887 38.460 0.229 0.000 0.987 228 Y HN -0.253 nan 8.280 nan 0.000 0.509 229 I N 0.636 121.293 120.570 0.145 0.000 2.315 229 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 229 I C 2.247 178.348 176.117 -0.026 0.000 1.117 229 I CA 1.376 62.668 61.300 -0.014 0.000 1.404 229 I CB -1.448 36.612 38.000 0.100 0.000 1.071 229 I HN 0.421 nan 8.210 nan 0.000 0.419 230 Q N 0.440 120.275 119.800 0.058 0.000 2.061 230 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 230 Q C 1.817 177.805 176.000 -0.019 0.000 0.984 230 Q CA 1.744 57.565 55.803 0.031 0.000 0.846 230 Q CB -0.061 28.725 28.738 0.079 0.000 0.902 230 Q HN 0.482 nan 8.270 nan 0.000 0.421 231 D N 0.343 120.734 120.400 -0.015 0.000 2.149 231 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 231 D C 1.844 178.086 176.300 -0.097 0.000 0.972 231 D CA 0.501 54.478 54.000 -0.038 0.000 0.835 231 D CB -0.144 40.659 40.800 0.006 0.000 0.966 231 D HN 0.088 nan 8.370 nan 0.000 0.476 232 L N 0.694 121.790 121.223 -0.212 0.000 2.012 232 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 232 L C 2.133 178.901 176.870 -0.169 0.000 1.073 232 L CA 1.662 56.352 54.840 -0.249 0.000 0.748 232 L CB -0.583 41.213 42.059 -0.438 0.000 0.891 232 L HN 0.038 nan 8.230 nan 0.000 0.431 233 C N -0.423 118.783 119.300 -0.156 0.000 2.440 233 C HA -0.117 4.342 4.460 -0.002 0.000 0.278 233 C C 2.681 177.599 174.990 -0.120 0.000 1.295 233 C CA 0.888 59.814 59.018 -0.153 0.000 1.738 233 C CB -0.888 26.779 27.740 -0.121 0.000 1.987 233 C HN 0.683 nan 8.230 nan 0.000 0.492 234 E N 0.496 120.644 120.200 -0.087 0.000 2.077 234 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 234 E C 2.139 178.691 176.600 -0.079 0.000 0.989 234 E CA 1.199 57.552 56.400 -0.078 0.000 0.800 234 E CB -0.071 29.597 29.700 -0.053 0.000 0.746 234 E HN 0.434 nan 8.360 nan 0.000 0.452 235 M N 0.384 119.964 119.600 -0.034 0.000 2.175 235 M HA -0.106 4.373 4.480 -0.002 0.000 0.264 235 M C 2.409 178.730 176.300 0.036 0.000 1.063 235 M CA 1.038 56.372 55.300 0.056 0.000 1.119 235 M CB -0.760 31.903 32.600 0.105 0.000 1.377 235 M HN 0.238 nan 8.290 nan 0.000 0.415 236 L N -0.518 120.677 121.223 -0.046 0.000 2.083 236 L HA -0.129 4.209 4.340 -0.002 0.000 0.209 236 L C 2.627 179.439 176.870 -0.096 0.000 1.083 236 L CA 1.291 56.079 54.840 -0.086 0.000 0.752 236 L CB -1.179 40.712 42.059 -0.280 0.000 0.899 236 L HN 0.375 nan 8.230 nan 0.000 0.433 237 G N -0.272 108.453 108.800 -0.125 0.000 2.408 237 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 237 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 237 G C 1.905 176.718 174.900 -0.146 0.000 1.150 237 G CA 1.158 46.184 45.100 -0.124 0.000 0.776 237 G HN 0.389 nan 8.290 nan 0.000 0.542 238 K N -0.403 119.853 120.400 -0.240 0.000 2.067 238 K HA 0.226 4.545 4.320 -0.002 0.000 0.203 238 K C 1.955 178.320 176.600 -0.391 0.000 1.048 238 K CA 1.129 57.144 56.287 -0.453 0.000 0.954 238 K CB -0.586 31.367 32.500 -0.912 0.000 0.737 238 K HN 0.420 nan 8.250 nan 0.000 0.444 239 Y N -0.557 119.762 120.300 0.031 0.000 2.500 239 Y HA 0.304 4.853 4.550 -0.002 0.000 0.246 239 Y C 2.408 178.374 175.900 0.110 0.000 1.146 239 Y CA -0.732 57.408 58.100 0.067 0.000 1.230 239 Y CB 0.147 38.640 38.460 0.054 0.000 1.214 239 Y HN 0.224 nan 8.280 nan 0.000 0.526 240 G N -0.121 108.804 108.800 0.207 0.000 2.471 240 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 240 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 240 G C 1.663 176.737 174.900 0.289 0.000 1.125 240 G CA 1.265 46.504 45.100 0.232 0.000 0.775 240 G HN 0.413 nan 8.290 nan 0.000 0.548 241 S N -0.048 115.801 115.700 0.248 0.000 2.593 241 S HA 0.134 4.603 4.470 -0.002 0.000 0.217 241 S C 1.927 176.779 174.600 0.419 0.000 0.966 241 S CA 1.014 59.394 58.200 0.300 0.000 0.914 241 S CB 0.126 63.459 63.200 0.221 0.000 0.776 241 S HN 0.454 nan 8.310 nan 0.000 0.523 242 S N 0.250 116.188 115.700 0.397 0.000 3.056 242 S HA 0.373 4.842 4.470 -0.002 0.000 0.255 242 S C 0.115 175.013 174.600 0.496 0.000 1.079 242 S CA -0.386 58.109 58.200 0.490 0.000 0.810 242 S CB -0.706 62.689 63.200 0.326 0.000 0.810 242 S HN 0.348 nan 8.310 nan 0.000 0.477 243 L N 3.866 125.287 121.223 0.329 0.000 2.426 243 L HA 0.430 4.769 4.340 -0.002 0.000 0.271 243 L C 0.393 177.301 176.870 0.064 0.000 1.169 243 L CA -0.090 54.871 54.840 0.202 0.000 0.836 243 L CB 0.325 42.440 42.059 0.093 0.000 1.112 243 L HN 0.276 nan 8.230 nan 0.000 0.465 244 E N 2.655 122.790 120.200 -0.108 0.000 2.442 244 E HA -0.159 4.190 4.350 -0.002 0.000 0.262 244 E C 0.458 176.938 176.600 -0.200 0.000 1.004 244 E CA 0.260 56.357 56.400 -0.505 0.000 0.928 244 E CB 0.506 30.012 29.700 -0.323 0.000 0.937 244 E HN 0.646 nan 8.360 nan 0.000 0.446 245 F N 3.316 123.044 119.950 -0.370 0.000 2.186 245 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 245 F C 2.433 178.098 175.800 -0.225 0.000 1.090 245 F CA 2.082 59.958 58.000 -0.207 0.000 1.307 245 F CB -0.371 38.533 39.000 -0.160 0.000 1.019 245 F HN 0.596 nan 8.300 nan 0.000 0.489 246 T N -2.530 111.843 114.554 -0.302 0.000 2.867 246 T HA -0.161 4.187 4.350 -0.002 0.000 0.268 246 T C 1.758 176.240 174.700 -0.363 0.000 1.057 246 T CA 1.498 63.297 62.100 -0.502 0.000 1.136 246 T CB -0.588 68.185 68.868 -0.158 0.000 0.874 246 T HN 0.449 nan 8.240 nan 0.000 0.466 247 E N 0.744 120.831 120.200 -0.189 0.000 2.077 247 E HA -0.028 4.320 4.350 -0.002 0.000 0.193 247 E C 2.174 178.671 176.600 -0.172 0.000 0.989 247 E CA 1.167 57.496 56.400 -0.118 0.000 0.800 247 E CB -0.306 29.347 29.700 -0.078 0.000 0.746 247 E HN 0.477 nan 8.360 nan 0.000 0.452 248 L N 0.965 122.055 121.223 -0.221 0.000 2.046 248 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 248 L C 2.233 178.930 176.870 -0.288 0.000 1.077 248 L CA 1.055 55.778 54.840 -0.195 0.000 0.747 248 L CB -0.074 41.928 42.059 -0.095 0.000 0.896 248 L HN 0.140 nan 8.230 nan 0.000 0.432 249 L N -0.817 120.068 121.223 -0.562 0.000 2.191 249 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 249 L C 2.361 179.148 176.870 -0.139 0.000 1.103 249 L CA 1.490 56.020 54.840 -0.516 0.000 0.769 249 L CB -0.803 40.596 42.059 -1.100 0.000 0.908 249 L HN 0.304 nan 8.230 nan 0.000 0.438 250 T N -0.041 114.473 114.554 -0.066 0.000 2.812 250 T HA -0.060 4.288 4.350 -0.002 0.000 0.264 250 T C 1.977 176.715 174.700 0.064 0.000 1.042 250 T CA 0.870 63.055 62.100 0.141 0.000 1.140 250 T CB -0.112 68.842 68.868 0.143 0.000 0.870 250 T HN 0.192 nan 8.240 nan 0.000 0.445 251 L N 0.938 122.156 121.223 -0.008 0.000 2.042 251 L HA -0.105 4.233 4.340 -0.002 0.000 0.210 251 L C 2.657 179.544 176.870 0.029 0.000 1.076 251 L CA 0.992 55.831 54.840 -0.002 0.000 0.749 251 L CB -0.948 41.093 42.059 -0.031 0.000 0.893 251 L HN 0.144 nan 8.230 nan 0.000 0.432 252 V N 0.182 120.109 119.914 0.020 0.000 2.332 252 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 252 V C 2.249 178.424 176.094 0.135 0.000 1.055 252 V CA 1.935 64.268 62.300 0.055 0.000 1.038 252 V CB -0.763 31.067 31.823 0.011 0.000 0.651 252 V HN 0.489 nan 8.190 nan 0.000 0.450 253 N N 0.042 118.840 118.700 0.163 0.000 2.120 253 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 253 N C 1.959 177.535 175.510 0.110 0.000 1.024 253 N CA 1.581 54.736 53.050 0.175 0.000 0.852 253 N CB -0.414 38.183 38.487 0.184 0.000 1.003 253 N HN 0.481 nan 8.380 nan 0.000 0.424 254 R N 1.069 121.614 120.500 0.076 0.000 2.066 254 R HA 0.016 4.355 4.340 -0.002 0.000 0.232 254 R C 1.815 178.130 176.300 0.025 0.000 1.131 254 R CA 1.054 57.179 56.100 0.042 0.000 0.955 254 R CB 0.124 30.441 30.300 0.028 0.000 0.851 254 R HN -0.002 nan 8.270 nan 0.000 0.432 255 K N 0.104 120.521 120.400 0.028 0.000 2.044 255 K HA -0.129 4.189 4.320 -0.002 0.000 0.210 255 K C 2.038 178.629 176.600 -0.016 0.000 1.049 255 K CA 1.578 57.865 56.287 0.001 0.000 0.927 255 K CB -0.485 32.021 32.500 0.010 0.000 0.713 255 K HN 0.132 nan 8.250 nan 0.000 0.443 256 V N 1.370 121.318 119.914 0.057 0.000 2.515 256 V HA -0.163 3.955 4.120 -0.002 0.000 0.250 256 V C 2.201 178.313 176.094 0.030 0.000 1.058 256 V CA 1.616 63.969 62.300 0.089 0.000 1.064 256 V CB -0.406 31.585 31.823 0.280 0.000 0.675 256 V HN 0.240 nan 8.190 nan 0.000 0.461 257 S N -0.639 115.084 115.700 0.038 0.000 2.474 257 S HA -0.196 4.273 4.470 -0.002 0.000 0.235 257 S C 1.911 176.483 174.600 -0.046 0.000 0.997 257 S CA 1.039 59.248 58.200 0.015 0.000 0.949 257 S CB -0.215 62.998 63.200 0.022 0.000 0.766 257 S HN 0.679 nan 8.310 nan 0.000 0.517 258 Q N 0.353 120.101 119.800 -0.085 0.000 2.331 258 Q HA 0.094 4.433 4.340 -0.002 0.000 0.203 258 Q C 0.557 176.430 176.000 -0.212 0.000 0.944 258 Q CA 0.448 56.179 55.803 -0.119 0.000 0.892 258 Q CB 0.161 28.838 28.738 -0.102 0.000 0.983 258 Q HN 0.441 nan 8.270 nan 0.000 0.482 259 R N 1.407 121.694 120.500 -0.354 0.000 2.679 259 R HA 0.247 4.585 4.340 -0.002 0.000 0.269 259 R C 0.068 176.033 176.300 -0.559 0.000 1.076 259 R CA 0.252 55.951 56.100 -0.668 0.000 1.160 259 R CB 0.459 29.904 30.300 -1.424 0.000 1.054 259 R HN 0.142 nan 8.270 nan 0.000 0.507 260 R N -1.317 118.888 120.500 -0.492 0.000 2.710 260 R HA 0.301 4.639 4.340 -0.002 0.000 0.270 260 R C -1.416 174.941 176.300 0.095 0.000 1.021 260 R CA -0.978 55.058 56.100 -0.106 0.000 0.889 260 R CB 0.881 31.123 30.300 -0.096 0.000 1.243 260 R HN 0.253 nan 8.270 nan 0.000 0.464 261 V N 2.980 123.005 119.914 0.186 0.000 2.403 261 V HA -0.010 4.109 4.120 -0.002 0.000 0.265 261 V C 0.432 176.545 176.094 0.032 0.000 1.034 261 V CA 0.382 62.790 62.300 0.181 0.000 1.036 261 V CB 0.591 32.490 31.823 0.127 0.000 1.032 261 V HN 0.783 nan 8.190 nan 0.000 0.478 262 D N 3.836 124.232 120.400 -0.006 0.000 2.194 262 D HA 0.043 4.682 4.640 -0.002 0.000 0.204 262 D C 0.126 176.063 176.300 -0.606 0.000 0.964 262 D CA 1.463 55.274 54.000 -0.316 0.000 0.846 262 D CB 0.347 40.947 40.800 -0.332 0.000 0.962 262 D HN 0.483 nan 8.370 nan 0.000 0.490 263 F N -0.674 119.322 119.950 0.077 0.000 2.601 263 F HA 0.398 4.924 4.527 -0.001 0.000 0.309 263 F C -0.391 175.455 175.800 0.077 0.000 1.089 263 F CA -1.048 56.991 58.000 0.065 0.000 0.940 263 F CB 2.377 41.410 39.000 0.055 0.000 1.273 263 F HN -0.228 nan 8.300 nan 0.000 0.450 264 C N 1.711 121.165 119.300 0.257 0.000 3.181 264 C HA 0.562 5.021 4.460 -0.002 0.000 0.362 264 C C 0.904 175.975 174.990 0.135 0.000 1.125 264 C CA -0.124 58.999 59.018 0.174 0.000 1.265 264 C CB 0.892 28.721 27.740 0.148 0.000 1.632 264 C HN 1.036 nan 8.230 nan 0.000 0.525 265 K N 1.575 122.037 120.400 0.103 0.000 2.152 265 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 265 K C 0.522 177.164 176.600 0.070 0.000 1.048 265 K CA 2.286 58.618 56.287 0.075 0.000 0.933 265 K CB -0.280 32.253 32.500 0.054 0.000 0.721 265 K HN 0.834 nan 8.250 nan 0.000 0.447 266 D N -0.198 120.247 120.400 0.076 0.000 2.347 266 D HA 0.184 4.823 4.640 -0.002 0.000 0.235 266 D C -1.996 174.351 176.300 0.078 0.000 1.149 266 D CA -2.690 51.354 54.000 0.073 0.000 0.850 266 D CB 1.731 42.578 40.800 0.080 0.000 1.061 266 D HN 0.016 nan 8.370 nan 0.000 0.487 267 P HA -0.099 nan 4.420 nan 0.000 0.223 267 P C 1.224 178.553 177.300 0.049 0.000 1.151 267 P CA 0.690 63.825 63.100 0.058 0.000 0.787 267 P CB 0.068 31.797 31.700 0.048 0.000 0.788 268 S N -0.534 115.199 115.700 0.054 0.000 2.481 268 S HA 0.024 4.492 4.470 -0.002 0.000 0.231 268 S C 1.898 176.527 174.600 0.049 0.000 0.996 268 S CA 0.823 59.053 58.200 0.049 0.000 0.942 268 S CB -1.029 62.206 63.200 0.058 0.000 0.768 268 S HN 0.113 nan 8.310 nan 0.000 0.520 269 A N 0.885 123.750 122.820 0.075 0.000 2.178 269 A HA 0.441 4.760 4.320 -0.002 0.000 0.211 269 A C 0.828 178.421 177.584 0.015 0.000 1.157 269 A CA -0.308 51.770 52.037 0.069 0.000 0.780 269 A CB -0.496 18.633 19.000 0.216 0.000 0.828 269 A HN 0.588 nan 8.150 nan 0.000 0.476 270 I N 0.217 120.802 120.570 0.024 0.000 2.668 270 I HA 0.259 4.428 4.170 -0.002 0.000 0.285 270 I C 1.562 177.659 176.117 -0.034 0.000 1.168 270 I CA 1.282 62.583 61.300 0.001 0.000 1.424 270 I CB 0.357 38.354 38.000 -0.006 0.000 1.377 270 I HN 0.436 nan 8.210 nan 0.000 0.560 271 G N 4.385 113.160 108.800 -0.042 0.000 2.176 271 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.253 271 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.253 271 G C 0.479 175.352 174.900 -0.045 0.000 0.979 271 G CA -0.441 44.629 45.100 -0.049 0.000 0.641 271 G HN 0.504 nan 8.290 nan 0.000 0.530 272 K N 0.340 120.691 120.400 -0.082 0.000 2.187 272 K HA 0.479 4.797 4.320 -0.002 0.000 0.247 272 K C 0.632 177.248 176.600 0.026 0.000 1.019 272 K CA 0.330 56.532 56.287 -0.141 0.000 0.893 272 K CB 0.509 32.649 32.500 -0.601 0.000 1.025 272 K HN 0.276 nan 8.250 nan 0.000 0.500 273 K N 0.768 121.236 120.400 0.114 0.000 2.283 273 K HA 0.373 4.691 4.320 -0.002 0.000 0.257 273 K C -0.902 175.900 176.600 0.336 0.000 1.066 273 K CA -0.776 55.639 56.287 0.214 0.000 0.891 273 K CB 1.750 34.298 32.500 0.079 0.000 1.438 273 K HN 0.580 nan 8.250 nan 0.000 0.464 274 Q N 0.730 120.711 119.800 0.301 0.000 2.430 274 Q HA 0.341 4.679 4.340 -0.002 0.000 0.253 274 Q C -2.161 173.932 176.000 0.155 0.000 0.945 274 Q CA -0.517 55.435 55.803 0.249 0.000 0.964 274 Q CB 2.227 31.284 28.738 0.532 0.000 1.460 274 Q HN 0.355 nan 8.270 nan 0.000 0.428 275 V N 5.426 125.347 119.914 0.012 0.000 2.495 275 V HA 0.679 4.798 4.120 -0.002 0.000 0.298 275 V C -2.512 173.618 176.094 0.059 0.000 1.031 275 V CA -2.149 60.178 62.300 0.045 0.000 0.871 275 V CB 2.033 33.852 31.823 -0.008 0.000 0.988 275 V HN 0.723 nan 8.190 nan 0.000 0.432 276 P HA 0.383 nan 4.420 nan 0.000 0.277 276 P C -1.304 176.066 177.300 0.117 0.000 1.276 276 P CA -0.381 62.779 63.100 0.099 0.000 0.788 276 P CB 0.618 32.448 31.700 0.217 0.000 1.114 277 C N 1.980 121.370 119.300 0.150 0.000 2.832 277 C HA 0.700 5.159 4.460 -0.002 0.000 0.383 277 C C -1.568 173.578 174.990 0.259 0.000 1.046 277 C CA -0.609 58.479 59.018 0.117 0.000 1.242 277 C CB -1.279 26.489 27.740 0.047 0.000 1.693 277 C HN 0.536 nan 8.230 nan 0.000 0.497 278 F N 4.002 124.045 119.950 0.154 0.000 2.508 278 F HA 0.901 5.428 4.527 -0.001 0.000 0.325 278 F C -0.149 175.749 175.800 0.163 0.000 1.090 278 F CA -0.804 57.305 58.000 0.182 0.000 0.945 278 F CB 1.218 40.299 39.000 0.135 0.000 1.156 278 F HN 0.791 nan 8.300 nan 0.000 0.463 279 A N 2.329 125.347 122.820 0.331 0.000 2.287 279 A HA 0.623 4.942 4.320 -0.002 0.000 0.317 279 A C -0.642 177.132 177.584 0.316 0.000 1.220 279 A CA -0.647 51.520 52.037 0.216 0.000 0.835 279 A CB 0.918 20.034 19.000 0.193 0.000 1.180 279 A HN 0.874 nan 8.150 nan 0.000 0.500 280 S N 2.323 118.190 115.700 0.278 0.000 2.433 280 S HA 0.544 5.013 4.470 -0.002 0.000 0.310 280 S C 0.266 175.004 174.600 0.231 0.000 1.097 280 S CA -0.496 57.884 58.200 0.300 0.000 1.103 280 S CB 0.238 63.636 63.200 0.331 0.000 0.992 280 S HN 0.600 nan 8.310 nan 0.000 0.469 281 M N 5.167 124.923 119.600 0.260 0.000 2.576 281 M HA 0.335 4.813 4.480 -0.002 0.000 0.322 281 M C -0.462 175.995 176.300 0.262 0.000 1.184 281 M CA -0.043 55.401 55.300 0.239 0.000 0.967 281 M CB 0.210 32.967 32.600 0.262 0.000 1.372 281 M HN 0.403 nan 8.290 nan 0.000 0.509 282 L N 0.003 121.391 121.223 0.275 0.000 2.464 282 L HA 0.227 4.566 4.340 -0.002 0.000 0.264 282 L C 1.389 178.402 176.870 0.238 0.000 1.199 282 L CA 0.106 55.143 54.840 0.328 0.000 0.818 282 L CB 0.649 42.923 42.059 0.358 0.000 1.102 282 L HN 0.347 nan 8.230 nan 0.000 0.473 283 T N -3.164 111.506 114.554 0.193 0.000 3.004 283 T HA 0.303 4.652 4.350 -0.002 0.000 0.266 283 T C 0.329 174.945 174.700 -0.139 0.000 0.986 283 T CA -0.295 61.827 62.100 0.037 0.000 0.902 283 T CB 0.395 69.287 68.868 0.040 0.000 1.118 283 T HN 0.500 nan 8.240 nan 0.000 0.522 284 K N 0.517 120.733 120.400 -0.306 0.000 2.469 284 K HA 0.557 4.876 4.320 -0.002 0.000 0.268 284 K C -1.225 175.286 176.600 -0.149 0.000 1.027 284 K CA -1.059 54.982 56.287 -0.411 0.000 0.893 284 K CB 2.012 33.961 32.500 -0.920 0.000 1.460 284 K HN -0.071 nan 8.250 nan 0.000 0.449 285 K N 1.132 121.488 120.400 -0.073 0.000 2.326 285 K HA 0.218 4.537 4.320 -0.002 0.000 0.275 285 K C -0.777 175.882 176.600 0.098 0.000 1.018 285 K CA -0.444 55.862 56.287 0.031 0.000 0.962 285 K CB 0.401 32.960 32.500 0.098 0.000 0.953 285 K HN 0.215 nan 8.250 nan 0.000 0.475 286 L N 3.600 124.795 121.223 -0.045 0.000 2.325 286 L HA 0.355 4.694 4.340 -0.002 0.000 0.281 286 L C -1.356 175.139 176.870 -0.626 0.000 1.004 286 L CA -0.180 54.568 54.840 -0.154 0.000 0.823 286 L CB 0.868 42.854 42.059 -0.122 0.000 1.236 286 L HN 0.605 nan 8.230 nan 0.000 0.415 287 H N 4.161 122.889 119.070 -0.569 0.000 2.797 287 H HA 0.567 5.122 4.556 -0.002 0.000 0.372 287 H C -1.169 173.589 175.328 -0.950 0.000 1.168 287 H CA -0.250 55.308 56.048 -0.817 0.000 1.163 287 H CB 1.579 30.588 29.762 -1.255 0.000 1.778 287 H HN 0.455 nan 8.280 nan 0.000 0.551 288 F N 1.783 121.604 119.950 -0.214 0.000 2.530 288 F HA 0.271 4.797 4.527 -0.002 0.000 0.318 288 F C -0.757 175.050 175.800 0.012 0.000 1.356 288 F CA -0.817 57.122 58.000 -0.102 0.000 1.135 288 F CB -0.407 38.586 39.000 -0.013 0.000 1.315 288 F HN 0.311 nan 8.300 nan 0.000 0.549 289 F N 1.441 121.508 119.950 0.194 0.000 2.553 289 F HA 0.276 4.801 4.527 -0.002 0.000 0.356 289 F C -1.571 174.288 175.800 0.097 0.000 1.142 289 F CA -3.103 54.968 58.000 0.119 0.000 1.322 289 F CB -0.372 38.662 39.000 0.057 0.000 1.126 289 F HN 0.069 nan 8.300 nan 0.000 0.599 290 P HA 0.043 nan 4.420 nan 0.000 0.265 290 P C -0.280 177.092 177.300 0.121 0.000 1.193 290 P CA 0.036 63.225 63.100 0.149 0.000 0.765 290 P CB 0.514 32.273 31.700 0.100 0.000 0.823 291 K N 0.000 120.446 120.400 0.077 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 291 K CA 0.000 56.320 56.287 0.055 0.000 0.838 291 K CB 0.000 32.516 32.500 0.026 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543